Cu3Sn - understanding the systematic absences
Authors:Muller, Carola J.; Lidin, Sven
Journal:Acta Crystallographica, Section B 70 879-887 (2014)
DOI:https://doi.org/10.1107/S205252061401806X
B-IncStrDB ID: 9792EkbCGH Entry date: 2014-10-01 Last revision: 2021-12-12
473K-superstructure
Chemical data
Common Name: Cu3 Sn1 [ Help ]
Structural Formula Sum: Cu3 Sn1 [ Help ]
Formula weight: 309.3 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Space group name (H-M): C m c m [ Help ]
Space group name (Hall): -C -2x;-2yc;-2zc [ Help ]
Space group nb.: 63 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,-y,z+1/2 |
| 3 | -x,y,-z+1/2 |
| 4 | x,-y,-z |
| 5 | -x,-y,-z |
| 6 | x,y,-z+1/2 |
| 7 | x,-y,z+1/2 |
| 8 | -x,y,z |
| 9 | x+1/2,y+1/2,z |
| 10 | -x+1/2,-y+1/2,z+1/2 |
| 11 | -x+1/2,y+1/2,-z+1/2 |
| 12 | x+1/2,-y+1/2,-z |
| 13 | -x+1/2,-y+1/2,-z |
| 14 | x+1/2,y+1/2,-z+1/2 |
| 15 | x+1/2,-y+1/2,z+1/2 |
| 16 | -x+1/2,y+1/2,z |
a: 5.5210(2) Å [ Help ]
b: 47.781(3) Å [ Help ]
c: 4.3340(2) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1143.30(10) Å3 [ Help ]
Z: 20 [ Help ]
Cell determination reflection Nb.: 780 [ Help ]
θ(min) for cell determination: 3.41 ° [ Help ]
θ(max) for cell determination: 28.39 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 37.873 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]
Minimum transmission factor: 0.372 [ Help ]
Maximum transmission factor: 0.7 [ Help ]
Refinement details
Total nb. of reflections: 851 [ Help ]
Nb. of observed reflections: 332 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0382 [ Help ]
wR(obs): 0.1300 [ Help ]
R(all): 0.0966 [ Help ]
wR(all): 0.1719 [ Help ]
S(all): 1.17 [ Help ]
S(obs): 1.52 [ Help ]
Nb. of reflections: 851 [ Help ]
Nb. of parameters: 72 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0035999999I2) [ Help ]
Δ/σ(max): 0.0399 [ Help ]
Δ/σ(mean): 0.0079 [ Help ]
Δρ(max): 2.22 e_Å-3 [ Help ]
Δρ(min): -2.36 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 43(13) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0 | 0.33365(4) | 0.25 | Uani | 0.0061(6) | 4 | 1 | d | ? | ? | ? |
| Sn2 | Sn | 0.5 | 0.36610(4) | -0.25 | Uani | 0.0074(6) | 4 | 1 | d | ? | ? | ? |
| Sn3 | Sn | 0.5 | 0.26620(4) | -0.25 | Uani | 0.0043(5) | 4 | 1 | d | ? | ? | ? |
| Cu1 | Cu | 0.2480(3) | 0.38408(7) | 0.25 | Uani | 0.0124(11) | 8 | 1 | d | ? | ? | ? |
| Cu2 | Cu | 0.2402(3) | 0.48427(7) | -0.75 | Uani | 0.0108(10) | 8 | 1 | d | ? | ? | ? |
| Cu3 | Cu | 0.2521(3) | 0.41582(7) | -0.25 | Uani | 0.0135(11) | 8 | 1 | d | ? | ? | ? |
| Cu4 | Cu | 0.2526(3) | 0.31614(6) | -0.25 | Uani | 0.0065(10) | 8 | 1 | d | ? | ? | ? |
| Cu5 | Cu | 0.2485(3) | 0.28401(6) | 0.25 | Uani | 0.0066(10) | 8 | 1 | d | ? | ? | ? |
| Sn4 | Sn | 0.5 | 0.46640(4) | -0.25 | Uani | 0.0081(6) | 4 | 1 | d | ? | ? | ? |
| Sn5 | Sn | 0 | 0.43334(4) | -0.75 | Uani | 0.0089(7) | 4 | 1 | d | ? | ? | ? |
| Cu6 | Cu | 0.5 | 0.43178(7) | -0.75 | Uani | 0.0079(11) | 4 | 1 | d | ? | ? | ? |
| Cu7 | Cu | 0 | 0.46921(7) | -1.25 | Uani | 0.0057(10) | 4 | 1 | d | ? | ? | ? |
| Cu8 | Cu | 0 | 0.36961(7) | -0.25 | Uani | 0.0103(11) | 4 | 1 | d | ? | ? | ? |
| Cu9 | Cu | 0 | 0.26929(8) | -0.25 | Uani | 0.0089(11) | 4 | 1 | d | ? | ? | ? |
| Cu10 | Cu | -0.5 | 0.33070(7) | 0.25 | Uani | 0.0078(10) | 4 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0.0046(10) | 0.0066(9) | 0.0072(12) | 0 | 0 | 0 |
| Sn2 | Sn | 0.0076(11) | 0.0069(9) | 0.0077(13) | 0 | 0 | 0 |
| Sn3 | Sn | 0.0046(10) | 0.0050(8) | 0.0032(11) | 0 | 0 | 0 |
| Cu1 | Cu | 0.016(2) | 0.0143(16) | 0.007(2) | 0.0005(7) | 0 | 0 |
| Cu2 | Cu | 0.0104(17) | 0.0128(14) | 0.009(2) | -0.0015(6) | 0 | 0 |
| Cu3 | Cu | 0.0142(19) | 0.0114(16) | 0.015(2) | -0.0011(7) | 0 | 0 |
| Cu4 | Cu | 0.0049(16) | 0.0087(14) | 0.006(2) | -0.0016(6) | 0 | 0 |
| Cu5 | Cu | 0.0112(18) | 0.0008(12) | 0.008(2) | 0.0002(5) | 0 | 0 |
| Sn4 | Sn | 0.0078(11) | 0.0089(9) | 0.0077(12) | 0 | 0 | 0 |
| Sn5 | Sn | 0.0092(11) | 0.0082(9) | 0.0092(13) | 0 | 0 | 0 |
| Cu6 | Cu | 0.0038(18) | 0.0155(17) | 0.004(2) | 0 | 0 | 0 |
| Cu7 | Cu | 0.0036(18) | 0.0094(16) | 0.004(2) | 0 | 0 | 0 |
| Cu8 | Cu | 0.010(2) | 0.0091(16) | 0.011(2) | 0 | 0 | 0 |
| Cu9 | Cu | 0.0075(18) | 0.0124(15) | 0.007(2) | 0 | 0 | 0 |
| Cu10 | Cu | 0.0037(17) | 0.0121(16) | 0.008(2) | 0 | 0 | 0 |
573K-superstructure
Chemical data
Structural Formula: Cu3 Sn1 [ Help ]
Structural Formula Sum: Cu3 Sn1 [ Help ]
Formula weight: 309.3 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Space group name (H-M): C m c m [ Help ]
Space group name (Hall): -C -2x;-2yc;-2zc [ Help ]
Space group nb.: 63 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,-y,z+1/2 |
| 3 | -x,y,-z+1/2 |
| 4 | x,-y,-z |
| 5 | -x,-y,-z |
| 6 | x,y,-z+1/2 |
| 7 | x,-y,z+1/2 |
| 8 | -x,y,z |
| 9 | x+1/2,y+1/2,z |
| 10 | -x+1/2,-y+1/2,z+1/2 |
| 11 | -x+1/2,y+1/2,-z+1/2 |
| 12 | x+1/2,-y+1/2,-z |
| 13 | -x+1/2,-y+1/2,-z |
| 14 | x+1/2,y+1/2,-z+1/2 |
| 15 | x+1/2,-y+1/2,z+1/2 |
| 16 | -x+1/2,y+1/2,z |
a: 5.5185(3) Å [ Help ]
b: 47.768(2) Å [ Help ]
c: 4.3320(2) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1141.95(9) Å3 [ Help ]
Z: 20 [ Help ]
Cell determination reflection Nb.: 1456 [ Help ]
θ(min) for cell determination: 3.41 ° [ Help ]
θ(max) for cell determination: 28.08 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 37.918 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]
Minimum transmission factor: 0.227 [ Help ]
Maximum transmission factor: 0.551 [ Help ]
Refinement details
Total nb. of reflections: 840 [ Help ]
Nb. of observed reflections: 382 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0287 [ Help ]
wR(obs): 0.0921 [ Help ]
R(all): 0.0652 [ Help ]
wR(all): 0.1068 [ Help ]
S(all): 1.62 [ Help ]
S(obs): 2.20 [ Help ]
Nb. of reflections: 840 [ Help ]
Nb. of parameters: 72 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Δ/σ(max): 0.0497 [ Help ]
Δ/σ(mean): 0.0098 [ Help ]
Δρ(max): 1.75 e_Å-3 [ Help ]
Δρ(min): -1.84 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 194(10) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0 | 0.33372(3) | 0.25 | Uani | 0.0076(5) | 4 | 1 | d | ? | ? | ? |
| Sn2 | Sn | 0.5 | 0.26613(4) | 0.75 | Uani | 0.0065(5) | 4 | 1 | d | ? | ? | ? |
| Sn3 | Sn | 0.5 | 0.36618(4) | 0.75 | Uani | 0.0062(5) | 4 | 1 | d | ? | ? | ? |
| Sn4 | Sn | 0.5 | 0.46628(4) | 0.75 | Uani | 0.0081(5) | 4 | 1 | d | ? | ? | ? |
| Cu1 | Cu | 0.5 | 0.43182(7) | 0.25 | Uani | 0.0073(9) | 4 | 1 | d | ? | ? | ? |
| Sn5 | Sn | 0 | 0.43330(4) | 0.25 | Uani | 0.0084(5) | 4 | 1 | d | ? | ? | ? |
| Cu2 | Cu | 0 | 0.46890(7) | 0.75 | Uani | 0.0062(9) | 4 | 1 | d | ? | ? | ? |
| Cu3 | Cu | 0 | 0.36954(6) | 0.75 | Uani | 0.0076(9) | 4 | 1 | d | ? | ? | ? |
| Cu4 | Cu | 0.2479(2) | 0.38404(6) | 0.25 | Uani | 0.0090(9) | 8 | 1 | d | ? | ? | ? |
| Cu5 | Cu | 0.2397(3) | 0.48422(7) | 0.25 | Uani | 0.0091(8) | 8 | 1 | d | ? | ? | ? |
| Cu6 | Cu | 0.2522(2) | 0.41579(6) | 0.75 | Uani | 0.0080(9) | 8 | 1 | d | ? | ? | ? |
| Cu7 | Cu | 0.2477(2) | 0.28404(7) | 0.25 | Uani | 0.0134(10) | 8 | 1 | d | ? | ? | ? |
| Cu8 | Cu | 0.2527(2) | 0.31579(6) | 0.75 | Uani | 0.0112(10) | 8 | 1 | d | ? | ? | ? |
| Cu9 | Cu | 0 | 0.26942(7) | 0.75 | Uani | 0.0125(10) | 4 | 1 | d | ? | ? | ? |
| Cu10 | Cu | 0.5 | 0.33085(7) | 0.25 | Uani | 0.0119(10) | 4 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0.0073(9) | 0.0073(8) | 0.0083(11) | 0 | 0 | 0 |
| Sn2 | Sn | 0.0047(8) | 0.0070(7) | 0.0078(9) | 0 | 0 | 0 |
| Sn3 | Sn | 0.0053(9) | 0.0054(7) | 0.0077(10) | 0 | 0 | 0 |
| Sn4 | Sn | 0.0092(9) | 0.0065(8) | 0.0087(10) | 0 | 0 | 0 |
| Cu1 | Cu | 0.0045(16) | 0.0138(16) | 0.0036(17) | 0 | 0 | 0 |
| Sn5 | Sn | 0.0090(10) | 0.0083(8) | 0.0079(10) | 0 | 0 | 0 |
| Cu2 | Cu | 0.0065(16) | 0.0075(14) | 0.0046(16) | 0 | 0 | 0 |
| Cu3 | Cu | 0.0051(16) | 0.0077(14) | 0.0100(17) | 0 | 0 | 0 |
| Cu4 | Cu | 0.0136(18) | 0.0071(13) | 0.0063(17) | 0.0005(5) | 0 | 0 |
| Cu5 | Cu | 0.0106(15) | 0.0081(12) | 0.0088(15) | -0.0006(5) | 0 | 0 |
| Cu6 | Cu | 0.0092(16) | 0.0054(14) | 0.0092(19) | 0.0003(5) | 0 | 0 |
| Cu7 | Cu | 0.0143(17) | 0.0147(16) | 0.0112(18) | -0.0004(5) | 0 | 0 |
| Cu8 | Cu | 0.0127(17) | 0.0122(16) | 0.0088(18) | -0.0004(5) | 0 | 0 |
| Cu9 | Cu | 0.0090(16) | 0.0161(16) | 0.0123(17) | 0 | 0 | 0 |
| Cu10 | Cu | 0.0105(18) | 0.0154(16) | 0.0098(19) | 0 | 0 | 0 |
673K-superstructure
Chemical data
Structural Formula: Cu3 Sn1 [ Help ]
Structural Formula Sum: Cu3 Sn1 [ Help ]
Formula weight: 309.3 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Space group name (H-M): C m c m [ Help ]
Space group name (Hall): -C -2x;-2yc;-2zc [ Help ]
Space group nb.: 63 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,-y,z+1/2 |
| 3 | -x,y,-z+1/2 |
| 4 | x,-y,-z |
| 5 | -x,-y,-z |
| 6 | x,y,-z+1/2 |
| 7 | x,-y,z+1/2 |
| 8 | -x,y,z |
| 9 | x+1/2,y+1/2,z |
| 10 | -x+1/2,-y+1/2,z+1/2 |
| 11 | -x+1/2,y+1/2,-z+1/2 |
| 12 | x+1/2,-y+1/2,-z |
| 13 | -x+1/2,-y+1/2,-z |
| 14 | x+1/2,y+1/2,-z+1/2 |
| 15 | x+1/2,-y+1/2,z+1/2 |
| 16 | -x+1/2,y+1/2,z |
a: 5.51960(10) Å [ Help ]
b: 38.2386(12) Å [ Help ]
c: 4.33210(10) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 914.34(4) Å3 [ Help ]
Z: 16 [ Help ]
Cell determination reflection Nb.: 2178 [ Help ]
θ(min) for cell determination: 3.2 ° [ Help ]
θ(max) for cell determination: 28.38 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 37.885 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]
Minimum transmission factor: 0.095 [ Help ]
Maximum transmission factor: 0.529 [ Help ]
Refinement details
Total nb. of reflections: 689 [ Help ]
Nb. of observed reflections: 389 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0256 [ Help ]
wR(obs): 0.0904 [ Help ]
R(all): 0.0419 [ Help ]
wR(all): 0.0965 [ Help ]
S(all): 1.96 [ Help ]
S(obs): 2.54 [ Help ]
Nb. of reflections: 689 [ Help ]
Nb. of parameters: 58 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Δ/σ(max): 0.0485 [ Help ]
Δ/σ(mean): 0.0081 [ Help ]
Δρ(max): 1.34 e_Å-3 [ Help ]
Δρ(min): -1.25 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 225(12) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0.5 | 0.29211(2) | 0.25 | Uani | 0.0068(3) | 4 | 1 | d | ? | ? | ? |
| Sn2 | Sn | 0 | 0.33254(2) | 0.75 | Uani | 0.0069(3) | 4 | 1 | d | ? | ? | ? |
| Sn3 | Sn | 0 | 0.45781(3) | 0.75 | Uani | 0.0087(3) | 4 | 1 | d | ? | ? | ? |
| Sn4 | Sn | 0.5 | 0.41656(3) | 0.25 | Uani | 0.0082(3) | 4 | 1 | d | ? | ? | ? |
| Cu1 | Cu | 0.5 | 0.46135(5) | 0.75 | Uani | 0.0083(6) | 4 | 1 | d | ? | ? | ? |
| Cu2 | Cu | 0 | 0.28811(5) | 0.25 | Uani | 0.0111(6) | 4 | 1 | d | ? | ? | ? |
| Cu3 | Cu | 0.26080(17) | 0.48005(4) | 0.25 | Uani | 0.0122(5) | 8 | 1 | d | ? | ? | ? |
| Cu4 | Cu | 0 | 0.41423(5) | 0.25 | Uani | 0.0081(6) | 4 | 1 | d | ? | ? | ? |
| Cu5 | Cu | 0.25216(16) | 0.23001(4) | 0.25 | Uani | 0.0112(5) | 8 | 1 | d | ? | ? | ? |
| Cu6 | Cu | 0.5 | 0.33687(5) | 0.75 | Uani | 0.0119(6) | 4 | 1 | d | ? | ? | ? |
| Cu7 | Cu | 0.25152(15) | 0.35505(4) | 0.25 | Uani | 0.0104(5) | 8 | 1 | d | ? | ? | ? |
| Cu8 | Cu | 0.24709(15) | 0.39472(4) | 0.75 | Uani | 0.0104(5) | 8 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0.0061(5) | 0.0075(5) | 0.0070(6) | 0 | 0 | 0 |
| Sn2 | Sn | 0.0071(6) | 0.0062(5) | 0.0074(6) | 0 | 0 | 0 |
| Sn3 | Sn | 0.0089(6) | 0.0083(5) | 0.0091(7) | 0 | 0 | 0 |
| Sn4 | Sn | 0.0084(6) | 0.0082(5) | 0.0080(6) | 0 | 0 | 0 |
| Cu1 | Cu | 0.0068(9) | 0.0108(9) | 0.0073(11) | 0 | 0 | 0 |
| Cu2 | Cu | 0.0101(10) | 0.0127(9) | 0.0105(12) | 0 | 0 | 0 |
| Cu3 | Cu | 0.0138(9) | 0.0123(8) | 0.0104(9) | 0.0014(4) | 0 | 0 |
| Cu4 | Cu | 0.0065(10) | 0.0125(9) | 0.0052(10) | 0 | 0 | 0 |
| Cu5 | Cu | 0.0132(9) | 0.0107(8) | 0.0097(9) | 0.0006(3) | 0 | 0 |
| Cu6 | Cu | 0.0110(11) | 0.0135(9) | 0.0113(11) | 0 | 0 | 0 |
| Cu7 | Cu | 0.0111(10) | 0.0111(8) | 0.0091(11) | -0.0005(3) | 0 | 0 |
| Cu8 | Cu | 0.0145(10) | 0.0093(8) | 0.0074(10) | 0.0003(3) | 0 | 0 |
723K-superstructure
Chemical data
Structural Formula: Cu3 Sn1 [ Help ]
Structural Formula Sum: Cu3 Sn1 [ Help ]
Formula weight: 309.3 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Space group name (H-M): C m c m [ Help ]
Space group name (Hall): -C -2x;-2yc;-2zc [ Help ]
Space group nb.: 63 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,-y,z+1/2 |
| 3 | -x,y,-z+1/2 |
| 4 | x,-y,-z |
| 5 | -x,-y,-z |
| 6 | x,y,-z+1/2 |
| 7 | x,-y,z+1/2 |
| 8 | -x,y,z |
| 9 | x+1/2,y+1/2,z |
| 10 | -x+1/2,-y+1/2,z+1/2 |
| 11 | -x+1/2,y+1/2,-z+1/2 |
| 12 | x+1/2,-y+1/2,-z |
| 13 | -x+1/2,-y+1/2,-z |
| 14 | x+1/2,y+1/2,-z+1/2 |
| 15 | x+1/2,-y+1/2,z+1/2 |
| 16 | -x+1/2,y+1/2,z |
a: 5.5184(2) Å [ Help ]
b: 38.2337(15) Å [ Help ]
c: 4.3326(2) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 914.13(6) Å3 [ Help ]
Z: 16 [ Help ]
Cell determination reflection Nb.: 1730 [ Help ]
θ(min) for cell determination: 3.73 ° [ Help ]
θ(max) for cell determination: 28.28 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 37.894 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]
Minimum transmission factor: 0.199 [ Help ]
Maximum transmission factor: 0.434 [ Help ]
Refinement details
Total nb. of reflections: 673 [ Help ]
Nb. of observed reflections: 384 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0224 [ Help ]
wR(obs): 0.0538 [ Help ]
R(all): 0.0394 [ Help ]
wR(all): 0.0632 [ Help ]
S(all): 1.26 [ Help ]
S(obs): 1.48 [ Help ]
Nb. of reflections: 673 [ Help ]
Nb. of parameters: 58 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Δ/σ(max): 0.0325 [ Help ]
Δ/σ(mean): 0.0106 [ Help ]
Δρ(max): 1.55 e_Å-3 [ Help ]
Δρ(min): -1.60 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 570(12) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0.5 | 0.292227(17) | 0.25 | Uani | 0.0095(2) | 4 | 1 | d | ? | ? | ? |
| Sn2 | Sn | 0 | 0.332569(16) | 0.75 | Uani | 0.0089(2) | 4 | 1 | d | ? | ? | ? |
| Sn3 | Sn | 0 | 0.457737(17) | 0.75 | Uani | 0.0095(2) | 4 | 1 | d | ? | ? | ? |
| Sn4 | Sn | 0.5 | 0.416506(17) | 0.25 | Uani | 0.0093(2) | 4 | 1 | d | ? | ? | ? |
| Cu1 | Cu | 0.5 | 0.46133(3) | 0.75 | Uani | 0.0125(4) | 4 | 1 | d | ? | ? | ? |
| Cu2 | Cu | 0 | 0.28840(3) | 0.25 | Uani | 0.0134(4) | 4 | 1 | d | ? | ? | ? |
| Cu3 | Cu | 0.26168(12) | 0.48009(3) | 0.25 | Uani | 0.0132(3) | 8 | 1 | d | ? | ? | ? |
| Cu4 | Cu | 0 | 0.41409(3) | 0.25 | Uani | 0.0114(4) | 4 | 1 | d | ? | ? | ? |
| Cu5 | Cu | 0.25213(11) | 0.23017(3) | 0.25 | Uani | 0.0116(3) | 8 | 1 | d | ? | ? | ? |
| Cu6 | Cu | 0.5 | 0.33679(4) | 0.75 | Uani | 0.0124(4) | 4 | 1 | d | ? | ? | ? |
| Cu7 | Cu | 0.25115(10) | 0.35503(3) | 0.25 | Uani | 0.0132(4) | 8 | 1 | d | ? | ? | ? |
| Cu8 | Cu | 0.24682(10) | 0.39476(3) | 0.75 | Uani | 0.0124(4) | 8 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0.0082(4) | 0.0093(4) | 0.0109(4) | 0 | 0 | 0 |
| Sn2 | Sn | 0.0076(4) | 0.0096(4) | 0.0095(4) | 0 | 0 | 0 |
| Sn3 | Sn | 0.0081(4) | 0.0092(4) | 0.0113(4) | 0 | 0 | 0 |
| Sn4 | Sn | 0.0084(4) | 0.0088(4) | 0.0106(4) | 0 | 0 | 0 |
| Cu1 | Cu | 0.0096(7) | 0.0154(7) | 0.0124(7) | 0 | 0 | 0 |
| Cu2 | Cu | 0.0117(7) | 0.0152(7) | 0.0132(7) | 0 | 0 | 0 |
| Cu3 | Cu | 0.0137(6) | 0.0123(5) | 0.0137(6) | 0.0012(3) | 0 | 0 |
| Cu4 | Cu | 0.0097(7) | 0.0137(6) | 0.0106(7) | 0 | 0 | 0 |
| Cu5 | Cu | 0.0121(6) | 0.0126(5) | 0.0102(6) | 0.0005(2) | 0 | 0 |
| Cu6 | Cu | 0.0096(7) | 0.0158(6) | 0.0119(7) | 0 | 0 | 0 |
| Cu7 | Cu | 0.0138(8) | 0.0132(6) | 0.0124(7) | -0.0002(2) | 0 | 0 |
| Cu8 | Cu | 0.0140(7) | 0.0123(6) | 0.0109(7) | 0.0004(2) | 0 | 0 |
823K-superstructure
Chemical data
Structural Formula: Cu3 Sn1 [ Help ]
Structural Formula Sum: Cu3 Sn1 [ Help ]
Formula weight: 309.3 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Space group name (H-M): C m c m [ Help ]
Space group name (Hall): -C -2x;-2yc;-2zc [ Help ]
Space group nb.: 63 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,-y,z+1/2 |
| 3 | -x,y,-z+1/2 |
| 4 | x,-y,-z |
| 5 | -x,-y,-z |
| 6 | x,y,-z+1/2 |
| 7 | x,-y,z+1/2 |
| 8 | -x,y,z |
| 9 | x+1/2,y+1/2,z |
| 10 | -x+1/2,-y+1/2,z+1/2 |
| 11 | -x+1/2,y+1/2,-z+1/2 |
| 12 | x+1/2,-y+1/2,-z |
| 13 | -x+1/2,-y+1/2,-z |
| 14 | x+1/2,y+1/2,-z+1/2 |
| 15 | x+1/2,-y+1/2,z+1/2 |
| 16 | -x+1/2,y+1/2,z |
a: 5.51990(10) Å [ Help ]
b: 47.7904(9) Å [ Help ]
c: 4.33260(10) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1142.93(4) Å3 [ Help ]
Z: 20 [ Help ]
Cell determination reflection Nb.: 1970 [ Help ]
θ(min) for cell determination: 4.26 ° [ Help ]
θ(max) for cell determination: 28.18 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 37.885 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]
Minimum transmission factor: 0.15 [ Help ]
Maximum transmission factor: 0.281 [ Help ]
Refinement details
Total nb. of reflections: 855 [ Help ]
Nb. of observed reflections: 447 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0228 [ Help ]
wR(obs): 0.0797 [ Help ]
R(all): 0.0467 [ Help ]
wR(all): 0.0884 [ Help ]
S(all): 1.71 [ Help ]
S(obs): 2.23 [ Help ]
Nb. of reflections: 855 [ Help ]
Nb. of parameters: 72 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Δ/σ(max): 0.0339 [ Help ]
Δ/σ(mean): 0.0083 [ Help ]
Δρ(max): 1.35 e_Å-3 [ Help ]
Δρ(min): -1.20 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 255(11) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0 | 0.23386(2) | 0.25 | Uani | 0.0090(3) | 4 | 1 | d | ? | ? | ? |
| Sn2 | Sn | 0 | 0.13385(2) | 0.25 | Uani | 0.0104(3) | 4 | 1 | d | ? | ? | ? |
| Sn3 | Sn | 0.5 | 0.06676(2) | 0.75 | Uani | 0.0110(3) | 4 | 1 | d | ? | ? | ? |
| Sn4 | Sn | 0.5 | 0.16631(2) | 0.75 | Uani | 0.0107(3) | 4 | 1 | d | ? | ? | ? |
| Sn5 | Sn | 0 | 0.03375(2) | 0.25 | Uani | 0.0108(3) | 4 | 1 | d | ? | ? | ? |
| Cu1 | Cu | 0 | 0.16917(4) | 0.75 | Uani | 0.0135(6) | 4 | 1 | d | ? | ? | ? |
| Cu2 | Cu | 0.5 | 0.03086(4) | 0.25 | Uani | 0.0142(6) | 4 | 1 | d | ? | ? | ? |
| Cu3 | Cu | 0 | 0.06864(4) | 0.75 | Uani | 0.0152(6) | 4 | 1 | d | ? | ? | ? |
| Cu4 | Cu | 0.25197(15) | 0.21601(4) | 0.75 | Uani | 0.0123(6) | 8 | 1 | d | ? | ? | ? |
| Cu5 | Cu | 0.24740(16) | 0.18434(3) | 0.25 | Uani | 0.0145(6) | 8 | 1 | d | ? | ? | ? |
| Cu6 | Cu | 0.25113(15) | 0.11617(4) | 0.75 | Uani | 0.0154(6) | 8 | 1 | d | ? | ? | ? |
| Cu7 | Cu | 0.24664(15) | 0.08415(3) | 0.25 | Uani | 0.0126(6) | 8 | 1 | d | ? | ? | ? |
| Cu8 | Cu | 0.26147(17) | 0.01599(4) | 0.75 | Uani | 0.0121(5) | 8 | 1 | d | ? | ? | ? |
| Cu9 | Cu | 0.5 | 0.13038(4) | 0.25 | Uani | 0.0124(6) | 4 | 1 | d | ? | ? | ? |
| Cu10 | Cu | 0.5 | 0.23075(4) | 0.25 | Uani | 0.0120(6) | 4 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0.0089(6) | 0.0096(5) | 0.0084(6) | 0 | 0 | 0 |
| Sn2 | Sn | 0.0103(6) | 0.0114(5) | 0.0095(6) | 0 | 0 | 0 |
| Sn3 | Sn | 0.0120(6) | 0.0098(5) | 0.0113(6) | 0 | 0 | 0 |
| Sn4 | Sn | 0.0110(6) | 0.0102(5) | 0.0109(6) | 0 | 0 | 0 |
| Sn5 | Sn | 0.0115(6) | 0.0098(5) | 0.0110(6) | 0 | 0 | 0 |
| Cu1 | Cu | 0.0131(11) | 0.0153(10) | 0.0122(11) | 0 | 0 | 0 |
| Cu2 | Cu | 0.0145(11) | 0.0152(10) | 0.0128(11) | 0 | 0 | 0 |
| Cu3 | Cu | 0.0154(11) | 0.0166(9) | 0.0136(12) | 0 | 0 | 0 |
| Cu4 | Cu | 0.0138(10) | 0.0128(9) | 0.0102(10) | -0.0002(3) | 0 | 0 |
| Cu5 | Cu | 0.0184(11) | 0.0143(10) | 0.0109(11) | -0.0001(3) | 0 | 0 |
| Cu6 | Cu | 0.0185(12) | 0.0141(9) | 0.0135(11) | 0.0005(4) | 0 | 0 |
| Cu7 | Cu | 0.0153(12) | 0.0117(9) | 0.0110(11) | -0.0004(3) | 0 | 0 |
| Cu8 | Cu | 0.0140(10) | 0.0108(8) | 0.0113(10) | -0.0014(3) | 0 | 0 |
| Cu9 | Cu | 0.0114(11) | 0.0148(10) | 0.0111(11) | 0 | 0 | 0 |
| Cu10 | Cu | 0.0101(10) | 0.0165(10) | 0.0096(10) | 0 | 0 | 0 |
473K-modulated
Chemical data
Structural Formula Sum: Cu3.048 Sn0.952 [ Help ]
Formula weight: 306.7 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Superspace group name: Xmcm(0β0)000 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,x2,x3,x4 |
| 3 | x1,x2,-x3,x4 |
| 4 | -x1,-x2+2/3,-x3+1/2,-x4 |
| 5 | -x1,x2,-x3,x4 |
| 6 | x1,-x2+2/3,-x3+1/2,-x4 |
| 7 | -x1,-x2+2/3,x3+1/2,-x4 |
| 8 | x1,-x2+2/3,x3+1/2,-x4 |
| 9 | x1+1/2,x2,x3,x4+1/2 |
| 10 | -x1+1/2,x2,x3,x4+1/2 |
| 11 | x1+1/2,x2,-x3,x4+1/2 |
| 12 | -x1+1/2,-x2+2/3,-x3+1/2,-x4+1/2 |
| 13 | -x1+1/2,x2,-x3,x4+1/2 |
| 14 | x1+1/2,-x2+2/3,-x3+1/2,-x4+1/2 |
| 15 | -x1+1/2,-x2+2/3,x3+1/2,-x4+1/2 |
| 16 | x1+1/2,-x2+2/3,x3+1/2,-x4+1/2 |
a: 5.528(2) Å [ Help ]
b: 4.783(4) Å [ Help ]
c: 4.3391(18) Å [ Help ]
α: 90.00(6) ° [ Help ]
β: 90.00(3) ° [ Help ]
γ: 90.00(6) ° [ Help ]
Volume: 114.73(11) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.094900 | 0.000000 |
Z: 2 [ Help ]
Cell determination reflection Nb.: 776 [ Help ]
θ(min) for cell determination: 5.33 ° [ Help ]
θ(max) for cell determination: 27.61 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 37.664 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.148 [ Help ]
Maximum transmission factor: 0.474 [ Help ]
Refinement details
Total nb. of reflections: 591 [ Help ]
Nb. of observed reflections: 276 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0350 [ Help ]
wR(obs): 0.0834 [ Help ]
R(all): 0.0780 [ Help ]
wR(all): 0.1027 [ Help ]
S(all): 1.34 [ Help ]
S(obs): 1.63 [ Help ]
Nb. of reflections: 591 [ Help ]
Nb. of parameters: 24 [ Help ]
Number of constraints: 12 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Δ/σ(max): 0.0447 [ Help ]
Δ/σ(mean): 0.0092 [ Help ]
Δρ(max): 2.84 e_Å-3 [ Help ]
Δρ(min): -3.75 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 111(8) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0 | 0.65651(15) | 0 | Uani | 0.0097(2) | 4 | 0.476(3) | d | ? | ? | ? |
| Cu1 | Cu | 0 | 0.65651(15) | 0 | Uani | 0.0097(2) | 4 | 0.524(3) | d | ? | ? | ? |
| Cu2 | Cu | -0.25 | 0.49256(19) | 0.5 | Uani | 0.0127(3) | 4 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0.0093(4) | 0.0104(4) | 0.0093(4) | 0 | 0 | 0 |
| Cu1 | Cu | 0.0093(4) | 0.0104(4) | 0.0093(4) | 0 | 0 | 0 |
| Cu2 | Cu | 0.0150(6) | 0.0120(5) | 0.0110(6) | 0 | 0 | 0 |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
| 2 | 2 |
| 3 | 3 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Sn1 | -0.2686(7) | 0.476(3) |
| Cu1 | 0.2314(7) | 0.524(3) |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Sn1x1 | Sn1 | x | 1 |
| Sn1y1 | Sn1 | y | 1 |
| Sn1z1 | Sn1 | z | 1 |
| Sn1x2 | Sn1 | x | 2 |
| Sn1y2 | Sn1 | y | 2 |
| Sn1z2 | Sn1 | z | 2 |
| Sn1x3 | Sn1 | x | 3 |
| Sn1y3 | Sn1 | y | 3 |
| Sn1z3 | Sn1 | z | 3 |
| Cu1x1 | Cu1 | x | 1 |
| Cu1y1 | Cu1 | y | 1 |
| Cu1z1 | Cu1 | z | 1 |
| Cu1x2 | Cu1 | x | 2 |
| Cu1y2 | Cu1 | y | 2 |
| Cu1z2 | Cu1 | z | 2 |
| Cu1x3 | Cu1 | x | 3 |
| Cu1y3 | Cu1 | y | 3 |
| Cu1z3 | Cu1 | z | 3 |
| Cu2x1 | Cu2 | x | 1 |
| Cu2y1 | Cu2 | y | 1 |
| Cu2z1 | Cu2 | z | 1 |
| Cu2x2 | Cu2 | x | 2 |
| Cu2y2 | Cu2 | y | 2 |
| Cu2z2 | Cu2 | z | 2 |
| Cu2x3 | Cu2 | x | 3 |
| Cu2y3 | Cu2 | y | 3 |
| Cu2z3 | Cu2 | z | 3 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sn1x1 | 0 | 0 |
| Sn1y1 | -0.00502(19) | -0.01858(19) |
| Sn1z1 | 0 | 0 |
| Sn1x2 | 0 | 0 |
| Sn1y2 | 0.0027(4) | -0.0017(4) |
| Sn1z2 | 0 | 0 |
| Sn1x3 | 0 | 0 |
| Sn1y3 | -0.0015(2) | -0.0037(2) |
| Sn1z3 | 0 | 0 |
| Cu1x1 | 0 | 0 |
| Cu1y1 | -0.00502(19) | -0.01858(19) |
| Cu1z1 | 0 | 0 |
| Cu1x2 | 0 | 0 |
| Cu1y2 | 0.0027(4) | -0.0017(4) |
| Cu1z2 | 0 | 0 |
| Cu1x3 | 0 | 0 |
| Cu1y3 | -0.0015(2) | -0.0037(2) |
| Cu1z3 | 0 | 0 |
| Cu2x1 | 0.0033(2) | 0.00299(19) |
| Cu2y1 | 0 | 0 |
| Cu2z1 | 0 | 0 |
| Cu2x2 | 0 | 0 |
| Cu2y2 | -0.0002(5) | -0.0013(6) |
| Cu2z2 | 0 | 0 |
| Cu2x3 | 0.0032(2) | 0.0013(2) |
| Cu2y3 | 0 | 0 |
| Cu2z3 | 0 | 0 |
573K-modulated
Chemical data
Structural Formula Sum: Cu3.027 Sn0.973 [ Help ]
Formula weight: 307.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Superspace group name: Xmcm(0β0)000 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,x2,x3,x4 |
| 3 | x1,x2,-x3,x4 |
| 4 | -x1,-x2+2/3,-x3+1/2,-x4 |
| 5 | -x1,x2,-x3,x4 |
| 6 | x1,-x2+2/3,-x3+1/2,-x4 |
| 7 | -x1,-x2+2/3,x3+1/2,-x4 |
| 8 | x1,-x2+2/3,x3+1/2,-x4 |
| 9 | x1+1/2,x2,x3,x4+1/2 |
| 10 | -x1+1/2,x2,x3,x4+1/2 |
| 11 | x1+1/2,x2,-x3,x4+1/2 |
| 12 | -x1+1/2,-x2+2/3,-x3+1/2,-x4+1/2 |
| 13 | -x1+1/2,x2,-x3,x4+1/2 |
| 14 | x1+1/2,-x2+2/3,-x3+1/2,-x4+1/2 |
| 15 | -x1+1/2,-x2+2/3,x3+1/2,-x4+1/2 |
| 16 | x1+1/2,-x2+2/3,x3+1/2,-x4+1/2 |
a: 5.525(2) Å [ Help ]
b: 4.781(3) Å [ Help ]
c: 4.3385(17) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 114.60(9) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.101400 | 0.000000 |
Z: 2 [ Help ]
Cell determination reflection Nb.: 1434 [ Help ]
θ(min) for cell determination: 4.22 ° [ Help ]
θ(max) for cell determination: 27.64 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 37.743 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.15 [ Help ]
Maximum transmission factor: 0.51 [ Help ]
Refinement details
Total nb. of reflections: 919 [ Help ]
Nb. of observed reflections: 406 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0383 [ Help ]
wR(obs): 0.0954 [ Help ]
R(all): 0.0799 [ Help ]
wR(all): 0.1118 [ Help ]
S(all): 1.52 [ Help ]
S(obs): 1.99 [ Help ]
Nb. of reflections: 919 [ Help ]
Nb. of parameters: 32 [ Help ]
Number of constraints: 16 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Δ/σ(max): 0.0326 [ Help ]
Δ/σ(mean): 0.0115 [ Help ]
Δρ(max): 3.07 e_Å-3 [ Help ]
Δρ(min): -3.48 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 272(10) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0 | 0.51022(12) | 0 | Uani | 0.00911(19) | 4 | 0.4867(18) | d | ? | ? | ? |
| Cu1 | Cu | 0 | 0.51022(12) | 0 | Uani | 0.00911(19) | 4 | 0.5133(18) | d | ? | ? | ? |
| Cu2 | Cu | -0.25 | 0.67393(14) | 0.5 | Uani | 0.0116(3) | 4 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0.0086(3) | 0.0089(3) | 0.0098(3) | 0 | 0 | 0 |
| Cu1 | Cu | 0.0086(3) | 0.0089(3) | 0.0098(3) | 0 | 0 | 0 |
| Cu2 | Cu | 0.0137(5) | 0.0105(5) | 0.0107(5) | 0 | 0 | 0 |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
| 2 | 2 |
| 3 | 3 |
| 4 | 4 |
| 5 | 5 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Sn1 | -0.2320(5) | 0.4867(18) |
| Cu1 | 0.2680(5) | 0.5133(18) |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Sn1x1 | Sn1 | x | 1 |
| Sn1y1 | Sn1 | y | 1 |
| Sn1z1 | Sn1 | z | 1 |
| Sn1x2 | Sn1 | x | 2 |
| Sn1y2 | Sn1 | y | 2 |
| Sn1z2 | Sn1 | z | 2 |
| Sn1x3 | Sn1 | x | 3 |
| Sn1y3 | Sn1 | y | 3 |
| Sn1z3 | Sn1 | z | 3 |
| Sn1x4 | Sn1 | x | 4 |
| Sn1y4 | Sn1 | y | 4 |
| Sn1z4 | Sn1 | z | 4 |
| Sn1x5 | Sn1 | x | 5 |
| Sn1y5 | Sn1 | y | 5 |
| Sn1z5 | Sn1 | z | 5 |
| Cu1x1 | Cu1 | x | 1 |
| Cu1y1 | Cu1 | y | 1 |
| Cu1z1 | Cu1 | z | 1 |
| Cu1x2 | Cu1 | x | 2 |
| Cu1y2 | Cu1 | y | 2 |
| Cu1z2 | Cu1 | z | 2 |
| Cu1x3 | Cu1 | x | 3 |
| Cu1y3 | Cu1 | y | 3 |
| Cu1z3 | Cu1 | z | 3 |
| Cu1x4 | Cu1 | x | 4 |
| Cu1y4 | Cu1 | y | 4 |
| Cu1z4 | Cu1 | z | 4 |
| Cu1x5 | Cu1 | x | 5 |
| Cu1y5 | Cu1 | y | 5 |
| Cu1z5 | Cu1 | z | 5 |
| Cu2x1 | Cu2 | x | 1 |
| Cu2y1 | Cu2 | y | 1 |
| Cu2z1 | Cu2 | z | 1 |
| Cu2x2 | Cu2 | x | 2 |
| Cu2y2 | Cu2 | y | 2 |
| Cu2z2 | Cu2 | z | 2 |
| Cu2x3 | Cu2 | x | 3 |
| Cu2y3 | Cu2 | y | 3 |
| Cu2z3 | Cu2 | z | 3 |
| Cu2x4 | Cu2 | x | 4 |
| Cu2y4 | Cu2 | y | 4 |
| Cu2z4 | Cu2 | z | 4 |
| Cu2x5 | Cu2 | x | 5 |
| Cu2y5 | Cu2 | y | 5 |
| Cu2z5 | Cu2 | z | 5 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sn1x1 | 0 | 0 |
| Sn1y1 | -0.00466(15) | 0.01834(14) |
| Sn1z1 | 0 | 0 |
| Sn1x2 | 0 | 0 |
| Sn1y2 | -0.0020(2) | -0.0002(2) |
| Sn1z2 | 0 | 0 |
| Sn1x3 | 0 | 0 |
| Sn1y3 | -0.00177(14) | 0.00375(14) |
| Sn1z3 | 0 | 0 |
| Sn1x4 | 0 | 0 |
| Sn1y4 | -0.0015(2) | -0.0014(3) |
| Sn1z4 | 0 | 0 |
| Sn1x5 | 0 | 0 |
| Sn1y5 | 0.00071(17) | 0.00188(15) |
| Sn1z5 | 0 | 0 |
| Cu1x1 | 0 | 0 |
| Cu1y1 | -0.00466(15) | 0.01834(14) |
| Cu1z1 | 0 | 0 |
| Cu1x2 | 0 | 0 |
| Cu1y2 | -0.0020(2) | -0.0002(2) |
| Cu1z2 | 0 | 0 |
| Cu1x3 | 0 | 0 |
| Cu1y3 | -0.00177(14) | 0.00375(14) |
| Cu1z3 | 0 | 0 |
| Cu1x4 | 0 | 0 |
| Cu1y4 | -0.0015(2) | -0.0014(3) |
| Cu1z4 | 0 | 0 |
| Cu1x5 | 0 | 0 |
| Cu1y5 | 0.00071(17) | 0.00188(15) |
| Cu1z5 | 0 | 0 |
| Cu2x1 | -0.00367(15) | 0.00310(15) |
| Cu2y1 | 0 | 0 |
| Cu2z1 | 0 | 0 |
| Cu2x2 | 0 | 0 |
| Cu2y2 | -0.0001(3) | 0.0019(3) |
| Cu2z2 | 0 | 0 |
| Cu2x3 | -0.00362(15) | 0.00157(13) |
| Cu2y3 | 0 | 0 |
| Cu2z3 | 0 | 0 |
| Cu2x4 | 0 | 0 |
| Cu2y4 | 0.0001(3) | 0.0000(4) |
| Cu2z4 | 0 | 0 |
| Cu2x5 | -0.0021(2) | 0.0016(3) |
| Cu2y5 | 0 | 0 |
| Cu2z5 | 0 | 0 |
673K-modulated
Chemical data
Structural Formula Sum: Cu3.031 Sn0.969 [ Help ]
Formula weight: 307.6 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Superspace group name: Xmcm(0β0)000 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,x2,x3,x4 |
| 3 | x1,x2,-x3,x4 |
| 4 | -x1,-x2+2/3,-x3+1/2,-x4 |
| 5 | -x1,x2,-x3,x4 |
| 6 | x1,-x2+2/3,-x3+1/2,-x4 |
| 7 | -x1,-x2+2/3,x3+1/2,-x4 |
| 8 | x1,-x2+2/3,x3+1/2,-x4 |
| 9 | x1+1/2,x2,x3,x4+1/2 |
| 10 | -x1+1/2,x2,x3,x4+1/2 |
| 11 | x1+1/2,x2,-x3,x4+1/2 |
| 12 | -x1+1/2,-x2+2/3,-x3+1/2,-x4+1/2 |
| 13 | -x1+1/2,x2,-x3,x4+1/2 |
| 14 | x1+1/2,-x2+2/3,-x3+1/2,-x4+1/2 |
| 15 | -x1+1/2,-x2+2/3,x3+1/2,-x4+1/2 |
| 16 | x1+1/2,-x2+2/3,x3+1/2,-x4+1/2 |
a: 5.529(2) Å [ Help ]
b: 4.787(3) Å [ Help ]
c: 4.3381(17) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 114.82(9) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.121550 | 0.000000 |
Z: 2 [ Help ]
Cell determination reflection Nb.: 2185 [ Help ]
θ(min) for cell determination: 4.26 ° [ Help ]
θ(max) for cell determination: 28.16 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 37.662 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]
Minimum transmission factor: 0.091 [ Help ]
Maximum transmission factor: 0.495 [ Help ]
Refinement details
Total nb. of reflections: 598 [ Help ]
Nb. of observed reflections: 384 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0403 [ Help ]
wR(obs): 0.1193 [ Help ]
R(all): 0.0558 [ Help ]
wR(all): 0.1354 [ Help ]
S(all): 2.90 [ Help ]
S(obs): 3.23 [ Help ]
Nb. of reflections: 598 [ Help ]
Nb. of parameters: 24 [ Help ]
Number of constraints: 12 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Δ/σ(max): 0.0494 [ Help ]
Δ/σ(mean): 0.0088 [ Help ]
Δρ(max): 4.38 e_Å-3 [ Help ]
Δρ(min): -5.80 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 330(20) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cu2 | Cu | 0.25 | 0.17367(16) | 0.5 | Uani | 0.0122(4) | 4 | 1 | d | ? | ? | ? |
| Sn1 | Sn | 0 | 0.01046(13) | 0 | Uani | 0.0094(3) | 4 | 0.4843(17) | d | ? | ? | ? |
| Cu1 | Cu | 0 | 0.01046(13) | 0 | Uani | 0.0094(3) | 4 | 0.5157(17) | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Cu2 | Cu | 0.0142(7) | 0.0119(6) | 0.0104(7) | 0 | 0 | 0 |
| Sn1 | Sn | 0.0089(5) | 0.0098(5) | 0.0095(5) | 0 | 0 | 0 |
| Cu1 | Cu | 0.0089(5) | 0.0098(5) | 0.0095(5) | 0 | 0 | 0 |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
| 2 | 2 |
| 3 | 3 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Sn1 | -0.2279(6) | 0.4843(17) |
| Cu1 | 0.2721(6) | 0.5157(17) |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Cu2x1 | Cu2 | x | 1 |
| Cu2y1 | Cu2 | y | 1 |
| Cu2z1 | Cu2 | z | 1 |
| Cu2x2 | Cu2 | x | 2 |
| Cu2y2 | Cu2 | y | 2 |
| Cu2z2 | Cu2 | z | 2 |
| Cu2x3 | Cu2 | x | 3 |
| Cu2y3 | Cu2 | y | 3 |
| Cu2z3 | Cu2 | z | 3 |
| Sn1x1 | Sn1 | x | 1 |
| Sn1y1 | Sn1 | y | 1 |
| Sn1z1 | Sn1 | z | 1 |
| Sn1x2 | Sn1 | x | 2 |
| Sn1y2 | Sn1 | y | 2 |
| Sn1z2 | Sn1 | z | 2 |
| Sn1x3 | Sn1 | x | 3 |
| Sn1y3 | Sn1 | y | 3 |
| Sn1z3 | Sn1 | z | 3 |
| Cu1x1 | Cu1 | x | 1 |
| Cu1y1 | Cu1 | y | 1 |
| Cu1z1 | Cu1 | z | 1 |
| Cu1x2 | Cu1 | x | 2 |
| Cu1y2 | Cu1 | y | 2 |
| Cu1z2 | Cu1 | z | 2 |
| Cu1x3 | Cu1 | x | 3 |
| Cu1y3 | Cu1 | y | 3 |
| Cu1z3 | Cu1 | z | 3 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Cu2x1 | 0.00435(17) | -0.00314(19) |
| Cu2y1 | 0 | 0 |
| Cu2z1 | 0 | 0 |
| Cu2x2 | 0 | 0 |
| Cu2y2 | 0.0002(4) | 0.0006(5) |
| Cu2z2 | 0 | 0 |
| Cu2x3 | 0.00490(17) | -0.00247(18) |
| Cu2y3 | 0 | 0 |
| Cu2z3 | 0 | 0 |
| Sn1x1 | 0 | 0 |
| Sn1y1 | -0.00493(18) | 0.01844(18) |
| Sn1z1 | 0 | 0 |
| Sn1x2 | 0 | 0 |
| Sn1y2 | -0.0019(3) | -0.0005(3) |
| Sn1z2 | 0 | 0 |
| Sn1x3 | 0 | 0 |
| Sn1y3 | -0.00181(17) | 0.00369(17) |
| Sn1z3 | 0 | 0 |
| Cu1x1 | 0 | 0 |
| Cu1y1 | -0.00493(18) | 0.01844(18) |
| Cu1z1 | 0 | 0 |
| Cu1x2 | 0 | 0 |
| Cu1y2 | -0.0019(3) | -0.0005(3) |
| Cu1z2 | 0 | 0 |
| Cu1x3 | 0 | 0 |
| Cu1y3 | -0.00181(17) | 0.00369(17) |
| Cu1z3 | 0 | 0 |
723K-modulated
Chemical data
Structural Formula Sum: Cu3.022 Sn0.978 [ Help ]
Formula weight: 308.1 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Superspace group name: Xmcm(0β0)000 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,x2,x3,x4 |
| 3 | x1,x2,-x3,x4 |
| 4 | -x1,-x2+2/3,-x3+1/2,-x4 |
| 5 | -x1,x2,-x3,x4 |
| 6 | x1,-x2+2/3,-x3+1/2,-x4 |
| 7 | -x1,-x2+2/3,x3+1/2,-x4 |
| 8 | x1,-x2+2/3,x3+1/2,-x4 |
| 9 | x1+1/2,x2,x3,x4+1/2 |
| 10 | -x1+1/2,x2,x3,x4+1/2 |
| 11 | x1+1/2,x2,-x3,x4+1/2 |
| 12 | -x1+1/2,-x2+2/3,-x3+1/2,-x4+1/2 |
| 13 | -x1+1/2,x2,-x3,x4+1/2 |
| 14 | x1+1/2,-x2+2/3,-x3+1/2,-x4+1/2 |
| 15 | -x1+1/2,-x2+2/3,x3+1/2,-x4+1/2 |
| 16 | x1+1/2,-x2+2/3,x3+1/2,-x4+1/2 |
a: 5.523(3) Å [ Help ]
b: 4.783(3) Å [ Help ]
c: 4.336(2) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 114.54(11) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.124340 | 0.000000 |
Z: 2 [ Help ]
Cell determination reflection Nb.: 1695 [ Help ]
θ(min) for cell determination: 4.27 ° [ Help ]
θ(max) for cell determination: 28.18 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 37.767 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.107 [ Help ]
Maximum transmission factor: 0.368 [ Help ]
Refinement details
Total nb. of reflections: 583 [ Help ]
Nb. of observed reflections: 357 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0561 [ Help ]
wR(obs): 0.1232 [ Help ]
R(all): 0.0742 [ Help ]
wR(all): 0.1290 [ Help ]
S(all): 2.34 [ Help ]
S(obs): 2.90 [ Help ]
Nb. of reflections: 583 [ Help ]
Nb. of parameters: 24 [ Help ]
Number of constraints: 12 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Δ/σ(max): 0.0438 [ Help ]
Δ/σ(mean): 0.0128 [ Help ]
Δρ(max): 6.12 e_Å-3 [ Help ]
Δρ(min): -6.61 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 830(30) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0 | 0.51013(15) | 0 | Uani | 0.0125(3) | 4 | 0.489(3) | d | ? | ? | ? |
| Cu1 | Cu | 0 | 0.51013(15) | 0 | Uani | 0.0125(3) | 4 | 0.511(3) | d | ? | ? | ? |
| Cu2 | Cu | 0.25 | 0.99298(18) | 0 | Uani | 0.0145(4) | 4 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0.0108(5) | 0.0140(5) | 0.0128(5) | 0 | 0 | 0 |
| Cu1 | Cu | 0.0108(5) | 0.0140(5) | 0.0128(5) | 0 | 0 | 0 |
| Cu2 | Cu | 0.0148(7) | 0.0155(7) | 0.0130(7) | 0 | 0 | 0 |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
| 2 | 2 |
| 3 | 3 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Sn1 | -0.2278(6) | 0.489(3) |
| Cu1 | 0.2722(6) | 0.511(3) |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Sn1x1 | Sn1 | x | 1 |
| Sn1y1 | Sn1 | y | 1 |
| Sn1z1 | Sn1 | z | 1 |
| Sn1x2 | Sn1 | x | 2 |
| Sn1y2 | Sn1 | y | 2 |
| Sn1z2 | Sn1 | z | 2 |
| Sn1x3 | Sn1 | x | 3 |
| Sn1y3 | Sn1 | y | 3 |
| Sn1z3 | Sn1 | z | 3 |
| Cu1x1 | Cu1 | x | 1 |
| Cu1y1 | Cu1 | y | 1 |
| Cu1z1 | Cu1 | z | 1 |
| Cu1x2 | Cu1 | x | 2 |
| Cu1y2 | Cu1 | y | 2 |
| Cu1z2 | Cu1 | z | 2 |
| Cu1x3 | Cu1 | x | 3 |
| Cu1y3 | Cu1 | y | 3 |
| Cu1z3 | Cu1 | z | 3 |
| Cu2x1 | Cu2 | x | 1 |
| Cu2y1 | Cu2 | y | 1 |
| Cu2z1 | Cu2 | z | 1 |
| Cu2x2 | Cu2 | x | 2 |
| Cu2y2 | Cu2 | y | 2 |
| Cu2z2 | Cu2 | z | 2 |
| Cu2x3 | Cu2 | x | 3 |
| Cu2y3 | Cu2 | y | 3 |
| Cu2z3 | Cu2 | z | 3 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sn1x1 | 0 | 0 |
| Sn1y1 | -0.00506(19) | 0.01774(19) |
| Sn1z1 | 0 | 0 |
| Sn1x2 | 0 | 0 |
| Sn1y2 | 0.0001(3) | -0.0002(3) |
| Sn1z2 | 0 | 0 |
| Sn1x3 | 0 | 0 |
| Sn1y3 | -0.00220(18) | 0.00444(18) |
| Sn1z3 | 0 | 0 |
| Cu1x1 | 0 | 0 |
| Cu1y1 | -0.00506(19) | 0.01774(19) |
| Cu1z1 | 0 | 0 |
| Cu1x2 | 0 | 0 |
| Cu1y2 | 0.0001(3) | -0.0002(3) |
| Cu1z2 | 0 | 0 |
| Cu1x3 | 0 | 0 |
| Cu1y3 | -0.00220(18) | 0.00444(18) |
| Cu1z3 | 0 | 0 |
| Cu2x1 | 0.00439(17) | 0.00306(19) |
| Cu2y1 | 0 | 0 |
| Cu2z1 | 0 | 0 |
| Cu2x2 | 0 | 0 |
| Cu2y2 | -0.0004(3) | 0.0011(3) |
| Cu2z2 | 0 | 0 |
| Cu2x3 | 0.00538(18) | 0.00253(18) |
| Cu2y3 | 0 | 0 |
| Cu2z3 | 0 | 0 |
823K-modulated
Chemical data
Structural Formula Sum: Cu3.013 Sn0.987 [ Help ]
Formula weight: 308.6 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Superspace group name: Xmcm(0β0)000 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,x2,x3,x4 |
| 3 | x1,x2,-x3+1/2,x4 |
| 4 | -x1,-x2,-x3,-x4 |
| 5 | -x1,x2,-x3+1/2,x4 |
| 6 | x1,-x2,-x3,-x4 |
| 7 | -x1,-x2,x3+1/2,-x4 |
| 8 | x1,-x2,x3+1/2,-x4 |
| 9 | x1+1/2,x2,x3,x4+1/2 |
| 10 | -x1+1/2,x2,x3,x4+1/2 |
| 11 | x1+1/2,x2,-x3+1/2,x4+1/2 |
| 12 | -x1+1/2,-x2,-x3,-x4+1/2 |
| 13 | -x1+1/2,x2,-x3+1/2,x4+1/2 |
| 14 | x1+1/2,-x2,-x3,-x4+1/2 |
| 15 | -x1+1/2,-x2,x3+1/2,-x4+1/2 |
| 16 | x1+1/2,-x2,x3+1/2,-x4+1/2 |
a: 5.529(2) Å [ Help ]
b: 4.788(2) Å [ Help ]
c: 4.3411(19) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 114.92(8) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.100150 | 0.000000 |
Z: 2 [ Help ]
Cell determination reflection Nb.: 1973 [ Help ]
θ(min) for cell determination: 4.26 ° [ Help ]
θ(max) for cell determination: 28.17 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 37.66 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.152 [ Help ]
Maximum transmission factor: 0.283 [ Help ]
Refinement details
Total nb. of reflections: 932 [ Help ]
Nb. of observed reflections: 463 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0475 [ Help ]
wR(obs): 0.1237 [ Help ]
R(all): 0.0778 [ Help ]
wR(all): 0.1327 [ Help ]
S(all): 2.08 [ Help ]
S(obs): 2.80 [ Help ]
Nb. of reflections: 932 [ Help ]
Nb. of parameters: 32 [ Help ]
Number of constraints: 16 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Δ/σ(max): 0.0453 [ Help ]
Δ/σ(mean): 0.0054 [ Help ]
Δρ(max): 4.46 e_Å-3 [ Help ]
Δρ(min): -5.61 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 372(16) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cu2 | Cu | 0.25 | 0.84016(15) | 0.25 | Uani | 0.0130(3) | 4 | 1 | d | ? | ? | ? |
| Cu1 | Cu | 0 | 0.67710(12) | 0.75 | Uani | 0.0112(2) | 4 | 0.5065(19) | d | ? | ? | ? |
| Sn1 | Sn | 0 | 0.67710(12) | 0.75 | Uani | 0.0112(2) | 4 | 0.4935(19) | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Cu2 | Cu | 0.0145(6) | 0.0139(5) | 0.0106(5) | 0 | 0 | 0 |
| Cu1 | Cu | 0.0105(4) | 0.0128(4) | 0.0103(4) | 0 | 0 | 0 |
| Sn1 | Sn | 0.0105(4) | 0.0128(4) | 0.0103(4) | 0 | 0 | 0 |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
| 2 | 2 |
| 3 | 3 |
| 4 | 4 |
| 5 | 5 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Cu1 | 0.2676(5) | 0.5065(19) |
| Sn1 | -0.2324(5) | 0.4935(19) |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Cu2x1 | Cu2 | x | 1 |
| Cu2y1 | Cu2 | y | 1 |
| Cu2z1 | Cu2 | z | 1 |
| Cu2x2 | Cu2 | x | 2 |
| Cu2y2 | Cu2 | y | 2 |
| Cu2z2 | Cu2 | z | 2 |
| Cu2x3 | Cu2 | x | 3 |
| Cu2y3 | Cu2 | y | 3 |
| Cu2z3 | Cu2 | z | 3 |
| Cu2x4 | Cu2 | x | 4 |
| Cu2y4 | Cu2 | y | 4 |
| Cu2z4 | Cu2 | z | 4 |
| Cu2x5 | Cu2 | x | 5 |
| Cu2y5 | Cu2 | y | 5 |
| Cu2z5 | Cu2 | z | 5 |
| Cu1x1 | Cu1 | x | 1 |
| Cu1y1 | Cu1 | y | 1 |
| Cu1z1 | Cu1 | z | 1 |
| Cu1x2 | Cu1 | x | 2 |
| Cu1y2 | Cu1 | y | 2 |
| Cu1z2 | Cu1 | z | 2 |
| Cu1x3 | Cu1 | x | 3 |
| Cu1y3 | Cu1 | y | 3 |
| Cu1z3 | Cu1 | z | 3 |
| Cu1x4 | Cu1 | x | 4 |
| Cu1y4 | Cu1 | y | 4 |
| Cu1z4 | Cu1 | z | 4 |
| Cu1x5 | Cu1 | x | 5 |
| Cu1y5 | Cu1 | y | 5 |
| Cu1z5 | Cu1 | z | 5 |
| Sn1x1 | Sn1 | x | 1 |
| Sn1y1 | Sn1 | y | 1 |
| Sn1z1 | Sn1 | z | 1 |
| Sn1x2 | Sn1 | x | 2 |
| Sn1y2 | Sn1 | y | 2 |
| Sn1z2 | Sn1 | z | 2 |
| Sn1x3 | Sn1 | x | 3 |
| Sn1y3 | Sn1 | y | 3 |
| Sn1z3 | Sn1 | z | 3 |
| Sn1x4 | Sn1 | x | 4 |
| Sn1y4 | Sn1 | y | 4 |
| Sn1z4 | Sn1 | z | 4 |
| Sn1x5 | Sn1 | x | 5 |
| Sn1y5 | Sn1 | y | 5 |
| Sn1z5 | Sn1 | z | 5 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Cu2x1 | 0.00339(15) | -0.00306(16) |
| Cu2y1 | 0 | 0 |
| Cu2z1 | 0 | 0 |
| Cu2x2 | 0 | 0 |
| Cu2y2 | 0.0003(4) | 0.0006(3) |
| Cu2z2 | 0 | 0 |
| Cu2x3 | 0.00452(15) | -0.00201(15) |
| Cu2y3 | 0 | 0 |
| Cu2z3 | 0 | 0 |
| Cu2x4 | 0 | 0 |
| Cu2y4 | 0.0002(4) | -0.0004(4) |
| Cu2z4 | 0 | 0 |
| Cu2x5 | 0.00405(16) | -0.00043(18) |
| Cu2y5 | 0 | 0 |
| Cu2z5 | 0 | 0 |
| Cu1x1 | 0 | 0 |
| Cu1y1 | -0.00422(16) | 0.01833(16) |
| Cu1z1 | 0 | 0 |
| Cu1x2 | 0 | 0 |
| Cu1y2 | -0.0003(2) | 0.0008(2) |
| Cu1z2 | 0 | 0 |
| Cu1x3 | 0 | 0 |
| Cu1y3 | -0.00210(15) | 0.00504(15) |
| Cu1z3 | 0 | 0 |
| Cu1x4 | 0 | 0 |
| Cu1y4 | -0.0020(2) | -0.0008(3) |
| Cu1z4 | 0 | 0 |
| Cu1x5 | 0 | 0 |
| Cu1y5 | -0.00350(14) | 0.00002(15) |
| Cu1z5 | 0 | 0 |
| Sn1x1 | 0 | 0 |
| Sn1y1 | -0.00422(16) | 0.01833(16) |
| Sn1z1 | 0 | 0 |
| Sn1x2 | 0 | 0 |
| Sn1y2 | -0.0003(2) | 0.0008(2) |
| Sn1z2 | 0 | 0 |
| Sn1x3 | 0 | 0 |
| Sn1y3 | -0.00210(15) | 0.00504(15) |
| Sn1z3 | 0 | 0 |
| Sn1x4 | 0 | 0 |
| Sn1y4 | -0.0020(2) | -0.0008(3) |
| Sn1z4 | 0 | 0 |
| Sn1x5 | 0 | 0 |
| Sn1y5 | -0.00350(14) | 0.00002(15) |
| Sn1z5 | 0 | 0 |