Synthesis, Structure, and Bonding of Sc4MgxCu15-xGa∼7.5 (x=0, 0.5). Two Incommensurately Modulated Scandium Substitution Derivatives of Cubic Mg2Cu6Ga5
Authors:Lin, Qisheng; Lidin, Sven; Corbett, John D.
Journal:Inorganic Chemistry 47 1020-1029 (2008)
DOI:https://dx.doi.org/10.1021/ic701853c
B-IncStrDB ID: 39RTiOTnKCI Entry date: 2021-12-25 Last revision: 2022-01-25
mod_Cu58Ga30Mg2Sc16
Chemical data
Structural Formula Sum: Cu58 Ga30 Mg2 Sc16 [ Help ]
Formula weight: 6545.2 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Superspace group name: Xmmm(α00)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,-x3,-x4 |
| 5 | x1,-x2,-x3,x4 |
| 6 | -x1,x2,-x3,-x4 |
| 7 | -x1,-x2,x3,-x4 |
| 8 | -x1,x2,x3,-x4 |
| 9 | x1+1/2,x2+1/2,x3,x4 |
| 10 | x1+1/2,-x2+1/2,x3,x4 |
| 11 | x1+1/2,x2+1/2,-x3,x4 |
| 12 | -x1+1/2,-x2+1/2,-x3,-x4 |
| 13 | x1+1/2,-x2+1/2,-x3,x4 |
| 14 | -x1+1/2,x2+1/2,-x3,-x4 |
| 15 | -x1+1/2,-x2+1/2,x3,-x4 |
| 16 | -x1+1/2,x2+1/2,x3,-x4 |
| 17 | x1,x2,x3+1/2,x4+1/2 |
| 18 | x1,-x2,x3+1/2,x4+1/2 |
| 19 | x1,x2,-x3+1/2,x4+1/2 |
| 20 | -x1,-x2,-x3+1/2,-x4+1/2 |
| 21 | x1,-x2,-x3+1/2,x4+1/2 |
| 22 | -x1,x2,-x3+1/2,-x4+1/2 |
| 23 | -x1,-x2,x3+1/2,-x4+1/2 |
| 24 | -x1,x2,x3+1/2,-x4+1/2 |
| 25 | x1+1/2,x2+1/2,x3+1/2,x4+1/2 |
| 26 | x1+1/2,-x2+1/2,x3+1/2,x4+1/2 |
| 27 | x1+1/2,x2+1/2,-x3+1/2,x4+1/2 |
| 28 | -x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 |
| 29 | x1+1/2,-x2+1/2,-x3+1/2,x4+1/2 |
| 30 | -x1+1/2,x2+1/2,-x3+1/2,-x4+1/2 |
| 31 | -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 |
| 32 | -x1+1/2,x2+1/2,x3+1/2,-x4+1/2 |
a: 8.311 Å [ Help ]
b: 21.719 Å [ Help ]
c: 16.600 Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 2996.41 Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.69400 | 0.00000 | 0.00000 |
Z: 2 [ Help ]
μ: 34.957 mm-1 [ Help ]
Absorption correction type: none [ Help ]
Minimum transmission factor: 1.000 [ Help ]
Maximum transmission factor: 1.000 [ Help ]
Refinement details
Total nb. of reflections: 5117 [ Help ]
Nb. of observed reflections: 1439 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0833 [ Help ]
wR(obs): 0.0704 [ Help ]
R(all): 0.2467 [ Help ]
wR(all): 0.0789 [ Help ]
S(all): 2.43 [ Help ]
S(obs): 4.17 [ Help ]
Nb. of reflections: 5117 [ Help ]
Nb. of parameters: 87 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0I2) [ Help ]
Δ/σ(max): 0.0258 [ Help ]
Δ/σ(mean): 0.0025 [ Help ]
Δρ(max): 11.83 e_Å-3 [ Help ]
Δρ(min): -13.17 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 215.94 [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cu1 | Mg | 0.15899(6) | 0.30665(3) | -0.11726(3) | Uiso | 0.00869(14) | 32 | 1 | d | . | . | . |
| Cu2 | Mg | 0.22332(6) | 0.07949(3) | -0.11188(4) | Uiso | 0.01029(14) | 32 | 1 | d | . | . | . |
| Cu3 | Mg | 0.16497(10) | 0.15607(5) | 0 | Uiso | 0.0086(2) | 16 | 1 | d | . | . | . |
| Cu4 | Mg | 0 | 0.5 | -0.09317(7) | Uiso | 0.0089(4) | 8 | 1 | d | . | . | . |
| Cu5 | Mg | 0 | 0 | -0.13144(8) | Uiso | 0.0133(3) | 8 | 1 | d | . | . | . |
| Cu6 | Mg | 0 | 0.06224(7) | 0 | Uiso | 0.0097(3) | 8 | 1 | d | . | . | . |
| Cu8 | Mg | 0.25715(14) | 0 | 0 | Uiso | 0.0094(3) | 8 | 1 | d | . | . | . |
| Ga1 | Cu | 0.24585(10) | 0.13297(5) | -0.25 | Uiso | 0.0154(2) | 16 | 1 | d | . | . | . |
| Ga2 | Cu | 0 | 0.40477(4) | -0.17419(5) | Uiso | 0.01144(18) | 16 | 1 | d | . | . | . |
| Ga3 | Cu | 0.5 | 0.42891(6) | -0.25 | Uiso | 0.0108(3) | 8 | 1 | d | . | . | . |
| Ga4 | Cu | 0 | 0.30205(7) | -0.25 | Uiso | 0.0148(3) | 8 | 1 | d | . | . | . |
| Ga5 | Cu | 0.25 | 0.25 | -0.25 | Uiso | 0.0079(2) | 8 | 1 | d | . | . | . |
| Sc1 | Sc | 0 | 0.18482(7) | -0.14757(8) | Uiso | 0.0098(3) | 16 | 1 | d | . | . | . |
| Sc2 | Sc | 0 | 0.38704(11) | 0 | Uiso | 0.0098(5) | 8 | 1 | d | . | . | . |
| Sc3 | Sc | 0.29912(19) | 0 | -0.25 | Uiso | 0.0092(5) | 8 | 1 | d | . | . | . |
| Cu7 | Mg | 0.5 | 0.7584(2) | 0 | Uiso | 0.0010(3) | 8 | 1 | d | . | . | . |
| Ga6 | Cu | 0.25 | 0.75 | 0 | Uiso | 0.0049(16) | 8 | 0.894(14) | d | . | . | . |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.69400 | 0.00000 | 0.00000 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Cu1x1 | Cu1 | x | 1 |
| Cu1y1 | Cu1 | y | 1 |
| Cu1z1 | Cu1 | z | 1 |
| Cu2x1 | Cu2 | x | 1 |
| Cu2y1 | Cu2 | y | 1 |
| Cu2z1 | Cu2 | z | 1 |
| Cu3x1 | Cu3 | x | 1 |
| Cu3y1 | Cu3 | y | 1 |
| Cu3z1 | Cu3 | z | 1 |
| Cu4x1 | Cu4 | x | 1 |
| Cu4y1 | Cu4 | y | 1 |
| Cu4z1 | Cu4 | z | 1 |
| Cu5x1 | Cu5 | x | 1 |
| Cu5y1 | Cu5 | y | 1 |
| Cu5z1 | Cu5 | z | 1 |
| Cu6x1 | Cu6 | x | 1 |
| Cu6y1 | Cu6 | y | 1 |
| Cu6z1 | Cu6 | z | 1 |
| Cu8x1 | Cu8 | x | 1 |
| Cu8y1 | Cu8 | y | 1 |
| Cu8z1 | Cu8 | z | 1 |
| Ga1x1 | Ga1 | x | 1 |
| Ga1y1 | Ga1 | y | 1 |
| Ga1z1 | Ga1 | z | 1 |
| Ga2x1 | Ga2 | x | 1 |
| Ga2y1 | Ga2 | y | 1 |
| Ga2z1 | Ga2 | z | 1 |
| Ga3x1 | Ga3 | x | 1 |
| Ga3y1 | Ga3 | y | 1 |
| Ga3z1 | Ga3 | z | 1 |
| Ga4x1 | Ga4 | x | 1 |
| Ga4y1 | Ga4 | y | 1 |
| Ga4z1 | Ga4 | z | 1 |
| Ga5x1 | Ga5 | x | 1 |
| Ga5y1 | Ga5 | y | 1 |
| Ga5z1 | Ga5 | z | 1 |
| Sc1x1 | Sc1 | x | 1 |
| Sc1y1 | Sc1 | y | 1 |
| Sc1z1 | Sc1 | z | 1 |
| Sc2x1 | Sc2 | x | 1 |
| Sc2y1 | Sc2 | y | 1 |
| Sc2z1 | Sc2 | z | 1 |
| Sc3x1 | Sc3 | x | 1 |
| Sc3y1 | Sc3 | y | 1 |
| Sc3z1 | Sc3 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Cu1x1 | 0.0013(3) | 0.0015(3) |
| Cu1y1 | -0.00103(15) | -0.00157(15) |
| Cu1z1 | 0.00120(18) | 0.00155(18) |
| Cu2x1 | 0.0006(3) | 0.0007(3) |
| Cu2y1 | 0.00120(14) | 0.00149(16) |
| Cu2z1 | 0.00026(17) | 0.0014(2) |
| Cu3x1 | 0.0051(4) | -0.0019(5) |
| Cu3y1 | 0.00761(16) | 0.0045(2) |
| Cu3z1 | 0 | 0 |
| Cu4x1 | 0 | -0.0157(5) |
| Cu4y1 | 0 | 0 |
| Cu4z1 | -0.0015(4) | 0 |
| Cu5x1 | 0 | 0.0028(7) |
| Cu5y1 | 0 | 0 |
| Cu5z1 | 0.0030(4) | 0 |
| Cu6x1 | 0 | -0.0012(6) |
| Cu6y1 | 0.0080(2) | 0 |
| Cu6z1 | 0 | 0 |
| Cu8x1 | -0.0059(7) | -0.0074(5) |
| Cu8y1 | 0 | 0 |
| Cu8z1 | 0 | 0 |
| Ga1x1 | 0 | 0 |
| Ga1y1 | 0 | 0 |
| Ga1z1 | -0.0001(2) | -0.0010(3) |
| Ga2x1 | 0 | 0.0010(4) |
| Ga2y1 | -0.00138(19) | 0 |
| Ga2z1 | 0.0001(2) | 0 |
| Ga3x1 | 0 | 0 |
| Ga3y1 | 0 | 0 |
| Ga3z1 | 0.0056(3) | 0 |
| Ga4x1 | 0 | 0 |
| Ga4y1 | 0 | 0 |
| Ga4z1 | 0.0028(3) | 0 |
| Ga5x1 | 0 | 0 |
| Ga5y1 | 0 | 0 |
| Ga5z1 | -0.0018(3) | 0 |
| Sc1x1 | 0 | -0.0004(7) |
| Sc1y1 | 0.0001(3) | 0 |
| Sc1z1 | -0.0007(4) | 0 |
| Sc2x1 | 0 | 0.0042(10) |
| Sc2y1 | 0.0029(4) | 0 |
| Sc2z1 | 0 | 0 |
| Sc3x1 | 0 | 0 |
| Sc3y1 | 0 | 0 |
| Sc3z1 | 0.0047(5) | 0.0049(5) |
Displacive sawtooth coefficients: (Show/hide table) [ Help ]
| Atom site label | Ax | Ay | Az | Center (x0) | Width |
|---|---|---|---|---|---|
| Cu7 | -0.0277(9) | -0.0104(7) | 0 | 0 | 0.474(5) |
| Ga6 | -0.2937(19) | -0.0091(4) | 0 | 0.5 | 0.803(8) |
cmmm_Cu14-50Ga7-61Mg0-50Sc4
Chemical data
Structural Formula Sum: Cu14.50 Ga7.61 Mg0.50 Sc4 [ Help ]
Formula weight: 1643.82 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Space group name (H-M): C m m m [ 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 |
| 3 | -x,y,-z |
| 4 | x,-y,-z |
| 5 | x+1/2,y+1/2,z |
| 6 | -x+1/2,-y+1/2,z |
| 7 | -x+1/2,y+1/2,-z |
| 8 | x+1/2,-y+1/2,-z |
| 9 | -x,-y,-z |
| 10 | x,y,-z |
| 11 | x,-y,z |
| 12 | -x,y,z |
| 13 | -x+1/2,-y+1/2,-z |
| 14 | x+1/2,y+1/2,-z |
| 15 | x+1/2,-y+1/2,z |
| 16 | -x+1/2,y+1/2,z |
a: 8.3108(17) Å [ Help ]
b: 21.719(4) Å [ Help ]
c: 8.3004(17) Å [ Help ]
α: 90.00 ° [ Help ]
β: 90.00 ° [ Help ]
γ: 90.00 ° [ Help ]
Volume: 1498.2(5) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 293(2) K [ Help ]
μ: 35.149 mm-1 [ Help ]
Refinement details
Total nb. of reflections: 1042 [ Help ]
Nb. of observed reflections: 976 [ Help ]
Intense reflections threshold: >2sigma(I) [ Help ]
Refinement remarks: Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. [ Help ]
Refinement based on: Fsqd [ Help ]
Matrix type used for the least-squares: full [ Help ]
Weighting scheme: calc [ Help ]
Weighting scheme remarks: calc w=1/[σ2(Fo2)+(0.0301P)2+27.7198P] where P=(Fo2+2Fc2)/3 [ Help ]
Refinement of hydrogen atoms: mixed [ Help ]
Extinction method: SHELXL [ Help ]
Extinction coefficient: 0.00036(4) [ Help ]
Extinction expression: Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 [ Help ]
Nb. of reflections: 1042 [ Help ]
Nb. of parameters: 90 [ Help ]
Number of restraints: 0 [ Help ]
R(all): 0.0300 [ Help ]
R(obs): 0.0272 [ Help ]
wR(all): 0.0684 [ Help ]
wR(obs): 0.0670 [ Help ]
S(all): 1.092 [ Help ]
Restrained S(all): 1.092 [ Help ]
Δ/σ(max): 0.000 [ Help ]
Δ/σ(mean): 0.000 [ Help ]
Δρ(max): 1.144 e_Å-3 [ Help ]
Δρ(min): -1.352 e_Å-3 [ Help ]
Δρ(rms): 0.273 e_Å-3 [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | Uiso/equiv | ADP type | Occupancy | Symmetry multiplicity | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Occ constraints or restraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ga1 | Ga | 0.24606(11) | 0.13293(4) | 0.5000 | 0.0137(2) | Uani | 1 | 2 | d | S | . | . | . |
| Ga2 | Ga | 0.0000 | 0.40487(4) | 0.34810(10) | 0.0112(2) | Uani | 1 | 2 | d | S | . | . | . |
| Ga3 | Ga | 0.5000 | 0.42853(6) | 0.5000 | 0.0125(3) | Uani | 1 | 4 | d | S | . | . | . |
| Ga4 | Ga | 0.0000 | 0.30210(6) | 0.5000 | 0.0139(3) | Uani | 1 | 4 | d | S | . | . | . |
| Ga5 | Ga | 0.2500 | 0.2500 | 0.5000 | 0.0080(3) | Uani | 1 | 4 | d | S | . | . | . |
| Ga6 | Ga | 0.2500 | 0.2500 | 0.0000 | 0.61(5) | Uani | 0.608(16) | 4 | d | S | P | . | . |
| Cu1 | Cu | 0.15897(8) | 0.30661(3) | 0.23436(8) | 0.01001(18) | Uani | 1 | 1 | d | . | . | . | . |
| Cu2 | Cu | 0.22331(8) | 0.07958(3) | 0.22369(8) | 0.01112(19) | Uani | 1 | 1 | d | . | . | . | . |
| Cu3 | Cu | 0.16526(12) | 0.15655(5) | 0.0000 | 0.0167(3) | Uani | 1 | 2 | d | S | . | . | . |
| Cu4 | Cu | 0.0000 | 0.5000 | 0.18655(17) | 0.0124(3) | Uani | 1 | 4 | d | S | . | . | . |
| Cu5 | Cu | 0.0000 | 0.0000 | 0.26258(18) | 0.0150(3) | Uani | 1 | 4 | d | S | . | . | . |
| Cu6 | Cu | 0.0000 | 0.06228(7) | 0.0000 | 0.0163(3) | Uani | 1 | 4 | d | S | . | . | . |
| Cu7 | Cu | 0.0000 | 0.25918(14) | 0.0000 | 0.0175(10) | Uani | 0.50(2) | 4 | d | S | P | . | . |
| Mg7 | Mg | 0.0000 | 0.25918(14) | 0.0000 | 0.0175(10) | Uani | 0.50(2) | 4 | d | S | P | . | . |
| Cu8 | Cu | 0.25719(17) | 0.0000 | 0.0000 | 0.0115(3) | Uani | 1 | 4 | d | S | . | . | . |
| Sc1 | Sc | 0.0000 | 0.18491(7) | 0.29607(18) | 0.0092(3) | Uani | 1 | 2 | d | S | . | . | . |
| Sc2 | Sc | 0.0000 | 0.38713(10) | 0.0000 | 0.0109(4) | Uani | 1 | 4 | d | S | . | . | . |
| Sc3 | Sc | 0.2988(3) | 0.0000 | 0.5000 | 0.0111(4) | Uani | 1 | 4 | d | S | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Ga1 | 0.0124(4) | 0.0142(5) | 0.0146(5) | 0.000 | 0.000 | -0.0003(3) |
| Ga2 | 0.0107(4) | 0.0123(4) | 0.0107(4) | 0.0012(3) | 0.000 | 0.000 |
| Ga3 | 0.0085(6) | 0.0086(6) | 0.0204(7) | 0.000 | 0.000 | 0.000 |
| Ga4 | 0.0116(6) | 0.0140(6) | 0.0161(6) | 0.000 | 0.000 | 0.000 |
| Ga5 | 0.0073(5) | 0.0076(6) | 0.0092(6) | 0.000 | 0.000 | 0.0014(4) |
| Ga6 | 1.80(15) | 0.012(2) | 0.011(2) | 0.000 | 0.000 | -0.086(12) |
| Cu1 | 0.0077(3) | 0.0127(3) | 0.0097(3) | 0.0034(2) | -0.0004(2) | -0.0015(2) |
| Cu2 | 0.0113(4) | 0.0124(3) | 0.0096(4) | -0.0011(2) | -0.0017(3) | -0.0013(3) |
| Cu3 | 0.0113(5) | 0.0334(6) | 0.0053(5) | 0.000 | 0.000 | 0.0051(4) |
| Cu4 | 0.0236(7) | 0.0044(6) | 0.0093(6) | 0.000 | 0.000 | 0.000 |
| Cu5 | 0.0141(7) | 0.0136(7) | 0.0172(7) | 0.000 | 0.000 | 0.000 |
| Cu6 | 0.0085(7) | 0.0295(8) | 0.0108(7) | 0.000 | 0.000 | 0.000 |
| Cu7 | 0.036(2) | 0.0098(13) | 0.0068(12) | 0.000 | 0.000 | 0.000 |
| Mg7 | 0.036(2) | 0.0098(13) | 0.0068(12) | 0.000 | 0.000 | 0.000 |
| Cu8 | 0.0140(7) | 0.0084(6) | 0.0122(7) | 0.000 | 0.000 | 0.000 |
| Sc1 | 0.0075(6) | 0.0119(7) | 0.0082(7) | 0.0009(5) | 0.000 | 0.000 |
| Sc2 | 0.0118(10) | 0.0123(10) | 0.0086(10) | 0.000 | 0.000 | 0.000 |
| Sc3 | 0.0090(9) | 0.0084(10) | 0.0159(11) | 0.000 | 0.000 | 0.000 |
cmmm_Cu14-76Ga7-51Sc4
Chemical data
Structural Formula Sum: Cu14.76 Ga7.51 Sc4 [ Help ]
Formula weight: 1640.80 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Space group name (H-M): C m m m [ 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 |
| 3 | -x,y,-z |
| 4 | x,-y,-z |
| 5 | x+1/2,y+1/2,z |
| 6 | -x+1/2,-y+1/2,z |
| 7 | -x+1/2,y+1/2,-z |
| 8 | x+1/2,-y+1/2,-z |
| 9 | -x,-y,-z |
| 10 | x,y,-z |
| 11 | x,-y,z |
| 12 | -x,y,z |
| 13 | -x+1/2,-y+1/2,-z |
| 14 | x+1/2,y+1/2,-z |
| 15 | x+1/2,-y+1/2,z |
| 16 | -x+1/2,y+1/2,z |
a: 8.3138(17) Å [ Help ]
b: 21.729(4) Å [ Help ]
c: 8.2981(17) Å [ Help ]
α: 90.00 ° [ Help ]
β: 90.00 ° [ Help ]
γ: 90.00 ° [ Help ]
Volume: 1499.1(5) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 293(2) K [ Help ]
μ: 35.280 mm-1 [ Help ]
Refinement details
Total nb. of reflections: 1041 [ Help ]
Nb. of observed reflections: 943 [ Help ]
Intense reflections threshold: >2sigma(I) [ Help ]
Refinement remarks: Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. [ Help ]
Refinement based on: Fsqd [ Help ]
Matrix type used for the least-squares: full [ Help ]
Weighting scheme: calc [ Help ]
Weighting scheme remarks: calc w=1/[σ2(Fo2)+(0.0202P)2+39.1825P] where P=(Fo2+2Fc2)/3 [ Help ]
Refinement of hydrogen atoms: mixed [ Help ]
Extinction method: none [ Help ]
Nb. of reflections: 1041 [ Help ]
Nb. of parameters: 89 [ Help ]
Number of restraints: 0 [ Help ]
R(all): 0.0346 [ Help ]
R(obs): 0.0299 [ Help ]
wR(all): 0.0666 [ Help ]
wR(obs): 0.0649 [ Help ]
S(all): 1.108 [ Help ]
Restrained S(all): 1.108 [ Help ]
Δ/σ(max): 0.000 [ Help ]
Δ/σ(mean): 0.000 [ Help ]
Δρ(max): 1.128 e_Å-3 [ Help ]
Δρ(min): -1.909 e_Å-3 [ Help ]
Δρ(rms): 0.326 e_Å-3 [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | Uiso/equiv | ADP type | Occupancy | Symmetry multiplicity | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Occ constraints or restraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cu1 | Cu | 0.15886(9) | 0.30650(3) | 0.23384(9) | 0.00876(18) | Uani | 1 | 1 | d | . | . | . | . |
| Cu2 | Cu | 0.22309(9) | 0.07975(4) | 0.22348(9) | 0.00931(19) | Uani | 1 | 1 | d | . | . | . | . |
| Cu3 | Cu | 0.16585(14) | 0.15706(6) | 0.0000 | 0.0145(3) | Uani | 1 | 2 | d | S | . | . | . |
| Cu4 | Cu | 0.0000 | 0.5000 | 0.18655(19) | 0.0116(3) | Uani | 1 | 4 | d | S | . | . | . |
| Cu5 | Cu | 0.0000 | 0.0000 | 0.2622(2) | 0.0131(3) | Uani | 1 | 4 | d | S | . | . | . |
| Cu6 | Cu | 0.0000 | 0.06250(8) | 0.0000 | 0.0146(4) | Uani | 1 | 4 | d | S | . | . | . |
| Cu7 | Cu | 0.0000 | 0.25908(14) | 0.0000 | 0.0176(10) | Uani | 0.755(15) | 4 | d | S | P | . | . |
| Cu8 | Cu | 0.25730(19) | 0.0000 | 0.0000 | 0.0098(3) | Uani | 1 | 4 | d | S | . | . | . |
| Ga1 | Ga | 0.24605(13) | 0.13303(5) | 0.5000 | 0.0125(2) | Uani | 1 | 2 | d | S | . | . | . |
| Ga2 | Ga | 0.0000 | 0.40506(4) | 0.34819(12) | 0.0098(2) | Uani | 1 | 2 | d | S | . | . | . |
| Ga3 | Ga | 0.5000 | 0.42808(6) | 0.5000 | 0.0117(3) | Uani | 1 | 4 | d | S | . | . | . |
| Ga4 | Ga | 0.0000 | 0.30210(7) | 0.5000 | 0.0128(3) | Uani | 1 | 4 | d | S | . | . | . |
| Ga5 | Ga | 0.2500 | 0.2500 | 0.5000 | 0.0070(3) | Uani | 1 | 4 | d | S | . | . | . |
| Ga6 | Ga | 0.2500 | 0.2500 | 0.0000 | 0.49(5) | Uani | 0.507(17) | 4 | d | S | P | . | . |
| Sc1 | Sc | 0.0000 | 0.18497(8) | 0.2959(2) | 0.0079(3) | Uani | 1 | 2 | d | S | . | . | . |
| Sc2 | Sc | 0.0000 | 0.38732(11) | 0.0000 | 0.0090(5) | Uani | 1 | 4 | d | S | . | . | . |
| Sc3 | Sc | 0.2981(3) | 0.0000 | 0.5000 | 0.0083(5) | Uani | 1 | 4 | d | S | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Cu1 | 0.0067(4) | 0.0111(4) | 0.0085(4) | 0.0035(3) | -0.0005(3) | -0.0016(3) |
| Cu2 | 0.0092(4) | 0.0106(4) | 0.0081(4) | -0.0009(3) | -0.0017(3) | -0.0012(3) |
| Cu3 | 0.0101(5) | 0.0299(7) | 0.0034(5) | 0.000 | 0.000 | 0.0054(5) |
| Cu4 | 0.0227(9) | 0.0044(7) | 0.0076(7) | 0.000 | 0.000 | 0.000 |
| Cu5 | 0.0110(8) | 0.0117(7) | 0.0166(8) | 0.000 | 0.000 | 0.000 |
| Cu6 | 0.0074(7) | 0.0273(9) | 0.0092(8) | 0.000 | 0.000 | 0.000 |
| Cu7 | 0.038(2) | 0.0081(13) | 0.0071(12) | 0.000 | 0.000 | 0.000 |
| Cu8 | 0.0125(7) | 0.0074(7) | 0.0094(7) | 0.000 | 0.000 | 0.000 |
| Ga1 | 0.0109(5) | 0.0130(5) | 0.0137(5) | 0.000 | 0.000 | -0.0005(4) |
| Ga2 | 0.0097(5) | 0.0105(5) | 0.0093(5) | 0.0011(4) | 0.000 | 0.000 |
| Ga3 | 0.0065(6) | 0.0067(6) | 0.0219(8) | 0.000 | 0.000 | 0.000 |
| Ga4 | 0.0112(7) | 0.0118(7) | 0.0155(7) | 0.000 | 0.000 | 0.000 |
| Ga5 | 0.0069(6) | 0.0056(6) | 0.0086(6) | 0.000 | 0.000 | 0.0014(5) |
| Ga6 | 1.46(14) | 0.007(3) | 0.009(3) | 0.000 | 0.000 | -0.070(13) |
| Sc1 | 0.0062(7) | 0.0109(8) | 0.0065(7) | 0.0008(6) | 0.000 | 0.000 |
| Sc2 | 0.0110(12) | 0.0101(11) | 0.0059(11) | 0.000 | 0.000 | 0.000 |
| Sc3 | 0.0041(10) | 0.0058(10) | 0.0149(12) | 0.000 | 0.000 | 0.000 |