Incommensurately modulated δ''-Au1+xCd4+x formed an unquenchable phase transformations from the γ-brass δ'-phase
Authors:Jana, Partha Pratim; Lidin, Sven
Journal:Inorganic Chemistry 52 12980-12985 (2013)
DOI:https://dx.doi.org/10.1021/ic4013608
B-IncStrDB ID: Fmau1NOos6Y Entry date: 2021-12-22 Last revision: 2022-01-10
I
Chemical data
Structural Formula Sum: Au0.996 Cd1.773 [ Help ]
Formula weight: 395.5 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: C2/m(0β1/2)s0 [ 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,-x3+x4+1/2 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1,-x2,x3,x3-x4+1/2 |
| 5 | x1+1/2,x2+1/2,x3,x4 |
| 6 | -x1+1/2,x2+1/2,-x3,-x3+x4+1/2 |
| 7 | -x1+1/2,-x2+1/2,-x3,-x4 |
| 8 | x1+1/2,-x2+1/2,x3,x3-x4+1/2 |
a: 14.7902(16) Å [ Help ]
b: 8.2510(9) Å [ Help ]
c: 12.7443(11) Å [ Help ]
α: 90 ° [ Help ]
β: 115.182(9) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1407.4(3) 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 | 0.579100 | 0.500000 |
Z: 26 [ Help ]
Cell determination reflection Nb.: 2650 [ Help ]
θ(min) for cell determination: 3.04 ° [ Help ]
θ(max) for cell determination: 28.76 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 84.124 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.174 [ Help ]
Maximum transmission factor: 1 [ Help ]
Refinement details
Total nb. of reflections: 5140 [ Help ]
Nb. of observed reflections: 1763 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0351 [ Help ]
wR(obs): 0.0683 [ Help ]
R(all): 0.1071 [ Help ]
wR(all): 0.1032 [ Help ]
S(all): 0.80 [ Help ]
S(obs): 0.94 [ Help ]
Nb. of reflections: 5140 [ Help ]
Nb. of parameters: 271 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 100 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Δ/σ(max): 0.0457 [ Help ]
Δ/σ(mean): 0.0020 [ Help ]
Δρ(max): 4.05 e_Å-3 [ Help ]
Δρ(min): -3.49 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 106(3) [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Au1 | Au | 0 | 0 | 0 | Uani | 0.0092(3) | 2 | 1 | d | . | . | . |
| Au2 | Au | 0.13699(5) | 0.5 | 0.92274(5) | Uani | 0.0136(2) | 4 | 1 | d | . | . | . |
| Au3 | Au | 0.95486(4) | 0.5 | 0.68844(5) | Uani | 0.0105(2) | 4 | 1 | d | . | . | . |
| Au4 | Au | 0.09241(4) | 0 | 0.61766(5) | Uani | 0.0118(2) | 4 | 1 | d | . | . | . |
| Au1a | Au | 0.82406(8) | 0 | 0.77403(8) | Uani | 0.0187(4) | 4 | 0.352(6) | d | . | . | . |
| Cd1b | Cd | 0.82406(8) | 0 | 0.77403(8) | Uani | 0.0187(4) | 4 | 0.648(6) | d | . | . | . |
| Au2a | Au | 0.82740(6) | 0.17912(11) | 0.97923(7) | Uani | 0.0161(4) | 8 | 0.091(4) | d | . | . | . |
| Cd2b | Cd | 0.82740(6) | 0.17912(11) | 0.97923(7) | Uani | 0.0161(4) | 8 | 0.909(4) | d | . | . | . |
| Au3a | Au | 0.77271(4) | 0.69112(7) | 0.65397(4) | Uani | 0.0131(2) | 8 | 0.741(5) | d | . | . | . |
| Cd3b | Cd | 0.77271(4) | 0.69112(7) | 0.65397(4) | Uani | 0.0131(2) | 8 | 0.259(5) | d | . | . | . |
| Au4a | Au | 0 | 0.5 | 0.5 | Uani | 0.0231(6) | 2 | 0.638(9) | d | . | . | . |
| Cd4b | Cd | 0 | 0.5 | 0.5 | Uani | 0.0231(6) | 2 | 0.362(9) | d | . | . | . |
| Au5a | Au | 0.03466(9) | 0 | 0.79682(8) | Uani | 0.0325(6) | 4 | 0.640(7) | d | . | . | . |
| Cd5b | Cd | 0.03466(9) | 0 | 0.79682(8) | Uani | 0.0325(6) | 4 | 0.360(7) | d | . | . | . |
| Cd3 | Cd | 0.62998(6) | 0.81114(11) | 0.73209(7) | Uani | 0.0159(3) | 8 | 1 | d | . | . | . |
| Cd4 | Cd | 0.91570(6) | 0.19136(12) | 0.57014(8) | Uani | 0.0184(4) | 8 | 1 | d | . | . | . |
| Cd5 | Cd | 0.24141(9) | 0.5 | 0.15961(10) | Uani | 0.0192(5) | 4 | 1 | d | . | . | . |
| Cd6 | Cd | 0.95967(6) | 0.69371(13) | 0.86843(8) | Uani | 0.0256(4) | 8 | 1 | d | . | . | . |
| Cd7 | Cd | 0.71439(9) | 0 | 0.53194(10) | Uani | 0.0174(5) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Au1 | Au | 0.0087(4) | 0.0116(5) | 0.0065(4) | 0 | 0.0024(3) | 0 |
| Au2 | Au | 0.0146(3) | 0.0116(4) | 0.0082(3) | 0 | -0.0013(3) | 0 |
| Au3 | Au | 0.0105(3) | 0.0131(4) | 0.0074(3) | 0 | 0.0032(3) | 0 |
| Au4 | Au | 0.0112(3) | 0.0127(4) | 0.0096(3) | 0 | 0.0026(3) | 0 |
| Au1a | Au | 0.0236(6) | 0.0163(7) | 0.0089(6) | 0 | -0.0001(4) | 0 |
| Cd1b | Cd | 0.0236(6) | 0.0163(7) | 0.0089(6) | 0 | -0.0001(4) | 0 |
| Au2a | Au | 0.0131(4) | 0.0124(6) | 0.0229(5) | 0.0011(3) | 0.0079(4) | -0.0042(4) |
| Cd2b | Cd | 0.0131(4) | 0.0124(6) | 0.0229(5) | 0.0011(3) | 0.0079(4) | -0.0042(4) |
| Au3a | Au | 0.0127(3) | 0.0141(4) | 0.0132(3) | 0.0000(2) | 0.0062(2) | 0.0002(2) |
| Cd3b | Cd | 0.0127(3) | 0.0141(4) | 0.0132(3) | 0.0000(2) | 0.0062(2) | 0.0002(2) |
| Au4a | Au | 0.0229(7) | 0.0394(12) | 0.0123(7) | 0 | 0.0125(6) | 0 |
| Cd4b | Cd | 0.0229(7) | 0.0394(12) | 0.0123(7) | 0 | 0.0125(6) | 0 |
| Au5a | Au | 0.0448(9) | 0.0433(10) | 0.0165(6) | 0 | 0.0198(6) | 0 |
| Cd5b | Cd | 0.0448(9) | 0.0433(10) | 0.0165(6) | 0 | 0.0198(6) | 0 |
| Cd3 | Cd | 0.0133(4) | 0.0134(6) | 0.0190(5) | 0.0017(3) | 0.0050(4) | -0.0045(4) |
| Cd4 | Cd | 0.0130(4) | 0.0158(6) | 0.0206(5) | 0.0026(3) | 0.0015(4) | -0.0088(4) |
| Cd5 | Cd | 0.0220(7) | 0.0208(9) | 0.0083(6) | 0 | 0.0001(5) | 0 |
| Cd6 | Cd | 0.0164(5) | 0.0287(7) | 0.0252(6) | 0.0021(4) | 0.0026(4) | -0.0187(5) |
| Cd7 | Cd | 0.0213(7) | 0.0148(8) | 0.0080(6) | 0 | -0.0015(5) | 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 |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| Au1ao1 | Au1a | 1 |
| Cd1bo1 | Cd1b | 1 |
| Au2ao1 | Au2a | 1 |
| Cd2bo1 | Cd2b | 1 |
| Au3ao1 | Au3a | 1 |
| Cd3bo1 | Cd3b | 1 |
| Au4ao1 | Au4a | 1 |
| Cd4bo1 | Cd4b | 1 |
| Au5ao1 | Au5a | 1 |
| Cd5bo1 | Cd5b | 1 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Au1ao1 | -0.253(7) | -0.295(8) |
| Cd1bo1 | 0.253(7) | 0.295(8) |
| Au2ao1 | -0.049(7) | 0.066(7) |
| Cd2bo1 | 0.049(7) | -0.066(7) |
| Au3ao1 | 0.262(6) | -0.238(6) |
| Cd3bo1 | -0.262(6) | 0.238(6) |
| Au4ao1 | 0.430(14) | 0 |
| Cd4bo1 | -0.430(14) | 0 |
| Au5ao1 | 0.253(7) | 0.340(9) |
| Cd5bo1 | -0.253(7) | -0.340(9) |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Au1x1 | Au1 | x | 1 |
| Au1y1 | Au1 | y | 1 |
| Au1z1 | Au1 | z | 1 |
| Au2x1 | Au2 | x | 1 |
| Au2y1 | Au2 | y | 1 |
| Au2z1 | Au2 | z | 1 |
| Au3x1 | Au3 | x | 1 |
| Au3y1 | Au3 | y | 1 |
| Au3z1 | Au3 | z | 1 |
| Au4x1 | Au4 | x | 1 |
| Au4y1 | Au4 | y | 1 |
| Au4z1 | Au4 | z | 1 |
| Au1ax1 | Au1a | x | 1 |
| Au1ay1 | Au1a | y | 1 |
| Au1az1 | Au1a | z | 1 |
| Cd1bx1 | Cd1b | x | 1 |
| Cd1by1 | Cd1b | y | 1 |
| Cd1bz1 | Cd1b | z | 1 |
| Au2ax1 | Au2a | x | 1 |
| Au2ay1 | Au2a | y | 1 |
| Au2az1 | Au2a | z | 1 |
| Cd2bx1 | Cd2b | x | 1 |
| Cd2by1 | Cd2b | y | 1 |
| Cd2bz1 | Cd2b | z | 1 |
| Au3ax1 | Au3a | x | 1 |
| Au3ay1 | Au3a | y | 1 |
| Au3az1 | Au3a | z | 1 |
| Cd3bx1 | Cd3b | x | 1 |
| Cd3by1 | Cd3b | y | 1 |
| Cd3bz1 | Cd3b | z | 1 |
| Au4ax1 | Au4a | x | 1 |
| Au4ay1 | Au4a | y | 1 |
| Au4az1 | Au4a | z | 1 |
| Cd4bx1 | Cd4b | x | 1 |
| Cd4by1 | Cd4b | y | 1 |
| Cd4bz1 | Cd4b | z | 1 |
| Au5ax1 | Au5a | x | 1 |
| Au5ay1 | Au5a | y | 1 |
| Au5az1 | Au5a | z | 1 |
| Cd5bx1 | Cd5b | x | 1 |
| Cd5by1 | Cd5b | y | 1 |
| Cd5bz1 | Cd5b | z | 1 |
| Cd3x1 | Cd3 | x | 1 |
| Cd3y1 | Cd3 | y | 1 |
| Cd3z1 | Cd3 | z | 1 |
| Cd4x1 | Cd4 | x | 1 |
| Cd4y1 | Cd4 | y | 1 |
| Cd4z1 | Cd4 | z | 1 |
| Cd5x1 | Cd5 | x | 1 |
| Cd5y1 | Cd5 | y | 1 |
| Cd5z1 | Cd5 | z | 1 |
| Cd6x1 | Cd6 | x | 1 |
| Cd6y1 | Cd6 | y | 1 |
| Cd6z1 | Cd6 | z | 1 |
| Cd7x1 | Cd7 | x | 1 |
| Cd7y1 | Cd7 | y | 1 |
| Cd7z1 | Cd7 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Au1x1 | 0 | 0.00043(10) |
| Au1y1 | 0 | 0 |
| Au1z1 | 0 | 0.00172(13) |
| Au2x1 | 0.000962(19) | 0.00388(8) |
| Au2y1 | 0.00206(14) | -0.00051(4) |
| Au2z1 | -0.00096(2) | -0.00388(9) |
| Au3x1 | 0.00194(6) | 0.00130(4) |
| Au3y1 | -0.00500(8) | 0.00744(12) |
| Au3z1 | 0.00382(8) | 0.00257(5) |
| Au4x1 | -0.00034(7) | -0.00013(3) |
| Au4y1 | -0.00294(5) | 0.00759(14) |
| Au4z1 | -0.00724(8) | -0.00280(3) |
| Au1ax1 | 0.00644(8) | 0.00750(10) |
| Au1ay1 | 0.00272(17) | -0.00233(15) |
| Au1az1 | -0.00023(10) | -0.00027(11) |
| Cd1bx1 | 0.00644(8) | 0.00750(10) |
| Cd1by1 | 0.00272(17) | -0.00233(15) |
| Cd1bz1 | -0.00023(10) | -0.00027(11) |
| Au2ax1 | -0.00032(9) | 0.00159(9) |
| Au2ay1 | -0.00254(18) | -0.00136(19) |
| Au2az1 | 0.00052(12) | 0.00259(12) |
| Cd2bx1 | -0.00032(9) | 0.00159(9) |
| Cd2by1 | -0.00254(18) | -0.00136(19) |
| Cd2bz1 | 0.00052(12) | 0.00259(12) |
| Au3ax1 | -0.00051(6) | 0.00180(7) |
| Au3ay1 | -0.00190(11) | -0.00373(11) |
| Au3az1 | -0.00047(8) | 0.00158(9) |
| Cd3bx1 | -0.00051(6) | 0.00180(7) |
| Cd3by1 | -0.00190(11) | -0.00373(11) |
| Cd3bz1 | -0.00047(8) | 0.00158(9) |
| Au4ax1 | 0 | 0 |
| Au4ay1 | 0 | -0.0259(3) |
| Au4az1 | 0 | 0 |
| Cd4bx1 | 0 | 0 |
| Cd4by1 | 0 | -0.0259(3) |
| Cd4bz1 | 0 | 0 |
| Au5ax1 | 0.00542(8) | 0.00731(11) |
| Au5ay1 | 0.0095(2) | -0.00702(15) |
| Au5az1 | 0.00257(8) | 0.00347(11) |
| Cd5bx1 | 0.00542(8) | 0.00731(11) |
| Cd5by1 | 0.0095(2) | -0.00702(15) |
| Cd5bz1 | 0.00257(8) | 0.00347(11) |
| Cd3x1 | -0.00015(10) | -0.00133(10) |
| Cd3y1 | 0.00098(19) | -0.0019(2) |
| Cd3z1 | -0.00617(13) | -0.00151(13) |
| Cd4x1 | -0.00067(10) | -0.00134(10) |
| Cd4y1 | -0.0017(2) | -0.0068(2) |
| Cd4z1 | 0.00338(14) | 0.01045(13) |
| Cd5x1 | 0.00283(8) | -0.00515(14) |
| Cd5y1 | -0.0090(3) | -0.00495(14) |
| Cd5z1 | 0.00033(8) | -0.00061(15) |
| Cd6x1 | -0.00022(11) | 0.00089(11) |
| Cd6y1 | 0.0099(2) | -0.0040(2) |
| Cd6z1 | -0.00913(14) | 0.00392(15) |
| Cd7x1 | -0.00722(15) | -0.000727(15) |
| Cd7y1 | 0.00078(3) | -0.0078(3) |
| Cd7z1 | -0.00024(18) | -0.000024(18) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Au1U111 | Au1 | U11 | 1 |
| Au1U221 | Au1 | U22 | 1 |
| Au1U331 | Au1 | U33 | 1 |
| Au1U121 | Au1 | U12 | 1 |
| Au1U131 | Au1 | U13 | 1 |
| Au1U231 | Au1 | U23 | 1 |
| Au2U111 | Au2 | U11 | 1 |
| Au2U221 | Au2 | U22 | 1 |
| Au2U331 | Au2 | U33 | 1 |
| Au2U121 | Au2 | U12 | 1 |
| Au2U131 | Au2 | U13 | 1 |
| Au2U231 | Au2 | U23 | 1 |
| Au3U111 | Au3 | U11 | 1 |
| Au3U221 | Au3 | U22 | 1 |
| Au3U331 | Au3 | U33 | 1 |
| Au3U121 | Au3 | U12 | 1 |
| Au3U131 | Au3 | U13 | 1 |
| Au3U231 | Au3 | U23 | 1 |
| Au4U111 | Au4 | U11 | 1 |
| Au4U221 | Au4 | U22 | 1 |
| Au4U331 | Au4 | U33 | 1 |
| Au4U121 | Au4 | U12 | 1 |
| Au4U131 | Au4 | U13 | 1 |
| Au4U231 | Au4 | U23 | 1 |
| Au1aU111 | Au1a | U11 | 1 |
| Au1aU221 | Au1a | U22 | 1 |
| Au1aU331 | Au1a | U33 | 1 |
| Au1aU121 | Au1a | U12 | 1 |
| Au1aU131 | Au1a | U13 | 1 |
| Au1aU231 | Au1a | U23 | 1 |
| Cd1bU111 | Cd1b | U11 | 1 |
| Cd1bU221 | Cd1b | U22 | 1 |
| Cd1bU331 | Cd1b | U33 | 1 |
| Cd1bU121 | Cd1b | U12 | 1 |
| Cd1bU131 | Cd1b | U13 | 1 |
| Cd1bU231 | Cd1b | U23 | 1 |
| Au2aU111 | Au2a | U11 | 1 |
| Au2aU221 | Au2a | U22 | 1 |
| Au2aU331 | Au2a | U33 | 1 |
| Au2aU121 | Au2a | U12 | 1 |
| Au2aU131 | Au2a | U13 | 1 |
| Au2aU231 | Au2a | U23 | 1 |
| Cd2bU111 | Cd2b | U11 | 1 |
| Cd2bU221 | Cd2b | U22 | 1 |
| Cd2bU331 | Cd2b | U33 | 1 |
| Cd2bU121 | Cd2b | U12 | 1 |
| Cd2bU131 | Cd2b | U13 | 1 |
| Cd2bU231 | Cd2b | U23 | 1 |
| Au3aU111 | Au3a | U11 | 1 |
| Au3aU221 | Au3a | U22 | 1 |
| Au3aU331 | Au3a | U33 | 1 |
| Au3aU121 | Au3a | U12 | 1 |
| Au3aU131 | Au3a | U13 | 1 |
| Au3aU231 | Au3a | U23 | 1 |
| Cd3bU111 | Cd3b | U11 | 1 |
| Cd3bU221 | Cd3b | U22 | 1 |
| Cd3bU331 | Cd3b | U33 | 1 |
| Cd3bU121 | Cd3b | U12 | 1 |
| Cd3bU131 | Cd3b | U13 | 1 |
| Cd3bU231 | Cd3b | U23 | 1 |
| Au4aU111 | Au4a | U11 | 1 |
| Au4aU221 | Au4a | U22 | 1 |
| Au4aU331 | Au4a | U33 | 1 |
| Au4aU121 | Au4a | U12 | 1 |
| Au4aU131 | Au4a | U13 | 1 |
| Au4aU231 | Au4a | U23 | 1 |
| Cd4bU111 | Cd4b | U11 | 1 |
| Cd4bU221 | Cd4b | U22 | 1 |
| Cd4bU331 | Cd4b | U33 | 1 |
| Cd4bU121 | Cd4b | U12 | 1 |
| Cd4bU131 | Cd4b | U13 | 1 |
| Cd4bU231 | Cd4b | U23 | 1 |
| Au5aU111 | Au5a | U11 | 1 |
| Au5aU221 | Au5a | U22 | 1 |
| Au5aU331 | Au5a | U33 | 1 |
| Au5aU121 | Au5a | U12 | 1 |
| Au5aU131 | Au5a | U13 | 1 |
| Au5aU231 | Au5a | U23 | 1 |
| Cd5bU111 | Cd5b | U11 | 1 |
| Cd5bU221 | Cd5b | U22 | 1 |
| Cd5bU331 | Cd5b | U33 | 1 |
| Cd5bU121 | Cd5b | U12 | 1 |
| Cd5bU131 | Cd5b | U13 | 1 |
| Cd5bU231 | Cd5b | U23 | 1 |
| Cd3U111 | Cd3 | U11 | 1 |
| Cd3U221 | Cd3 | U22 | 1 |
| Cd3U331 | Cd3 | U33 | 1 |
| Cd3U121 | Cd3 | U12 | 1 |
| Cd3U131 | Cd3 | U13 | 1 |
| Cd3U231 | Cd3 | U23 | 1 |
| Cd4U111 | Cd4 | U11 | 1 |
| Cd4U221 | Cd4 | U22 | 1 |
| Cd4U331 | Cd4 | U33 | 1 |
| Cd4U121 | Cd4 | U12 | 1 |
| Cd4U131 | Cd4 | U13 | 1 |
| Cd4U231 | Cd4 | U23 | 1 |
| Cd5U111 | Cd5 | U11 | 1 |
| Cd5U221 | Cd5 | U22 | 1 |
| Cd5U331 | Cd5 | U33 | 1 |
| Cd5U121 | Cd5 | U12 | 1 |
| Cd5U131 | Cd5 | U13 | 1 |
| Cd5U231 | Cd5 | U23 | 1 |
| Cd6U111 | Cd6 | U11 | 1 |
| Cd6U221 | Cd6 | U22 | 1 |
| Cd6U331 | Cd6 | U33 | 1 |
| Cd6U121 | Cd6 | U12 | 1 |
| Cd6U131 | Cd6 | U13 | 1 |
| Cd6U231 | Cd6 | U23 | 1 |
| Cd7U111 | Cd7 | U11 | 1 |
| Cd7U221 | Cd7 | U22 | 1 |
| Cd7U331 | Cd7 | U33 | 1 |
| Cd7U121 | Cd7 | U12 | 1 |
| Cd7U131 | Cd7 | U13 | 1 |
| Cd7U231 | Cd7 | U23 | 1 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Au1U111 | 0 | 0 |
| Au1U221 | 0 | 0 |
| Au1U331 | 0 | 0 |
| Au1U121 | 0.0010(6) | 0 |
| Au1U131 | 0 | 0 |
| Au1U231 | -0.0004(6) | 0 |
| Au2U111 | -0.00038(12) | -0.0015(5) |
| Au2U221 | 0.00016(16) | 0.0006(6) |
| Au2U331 | -0.00048(13) | -0.0019(5) |
| Au2U121 | 0.0013(4) | -0.00033(11) |
| Au2U131 | 0.00044(11) | 0.0018(4) |
| Au2U231 | -0.0001(5) | 0.00002(11) |
| Au3U111 | -0.0013(4) | -0.0009(3) |
| Au3U221 | 0.0031(5) | 0.0021(4) |
| Au3U331 | -0.0008(4) | -0.0006(3) |
| Au3U121 | -0.0006(2) | 0.0009(3) |
| Au3U131 | -0.0009(4) | -0.0006(2) |
| Au3U231 | -0.0013(2) | 0.0019(4) |
| Au4U111 | -0.0006(5) | -0.00024(18) |
| Au4U221 | 0.0021(6) | 0.0008(2) |
| Au4U331 | -0.0042(5) | -0.0016(2) |
| Au4U121 | -0.00058(15) | 0.0015(4) |
| Au4U131 | -0.0004(4) | -0.00016(16) |
| Au4U231 | 0.00053(16) | -0.0014(4) |
| Au1aU111 | -0.0059(7) | -0.0068(8) |
| Au1aU221 | -0.0010(8) | -0.0012(9) |
| Au1aU331 | 0.0017(6) | 0.0020(7) |
| Au1aU121 | 0.0015(6) | -0.0013(5) |
| Au1aU131 | -0.0004(5) | -0.0005(6) |
| Au1aU231 | 0.0001(5) | -0.0001(5) |
| Cd1bU111 | -0.0059(7) | -0.0068(8) |
| Cd1bU221 | -0.0010(8) | -0.0012(9) |
| Cd1bU331 | 0.0017(6) | 0.0020(7) |
| Cd1bU121 | 0.0015(6) | -0.0013(5) |
| Cd1bU131 | -0.0004(5) | -0.0005(6) |
| Cd1bU231 | 0.0001(5) | -0.0001(5) |
| Au2aU111 | -0.0005(7) | 0.0019(7) |
| Au2aU221 | 0.0007(9) | 0.0004(9) |
| Au2aU331 | -0.0012(9) | 0.0062(9) |
| Au2aU121 | 0.0004(5) | -0.0006(5) |
| Au2aU131 | -0.0004(6) | 0.0033(6) |
| Au2aU231 | 0.0005(6) | -0.0019(6) |
| Cd2bU111 | -0.0005(7) | 0.0019(7) |
| Cd2bU221 | 0.0007(9) | 0.0004(9) |
| Cd2bU331 | -0.0012(9) | 0.0062(9) |
| Cd2bU121 | 0.0004(5) | -0.0006(5) |
| Cd2bU131 | -0.0004(6) | 0.0033(6) |
| Cd2bU231 | 0.0005(6) | -0.0019(6) |
| Au3aU111 | -0.0014(4) | 0.0017(4) |
| Au3aU221 | -0.0025(5) | 0.0002(5) |
| Au3aU331 | -0.0017(5) | 0.0026(5) |
| Au3aU121 | -0.0002(4) | 0.0015(4) |
| Au3aU131 | -0.0013(4) | 0.0020(3) |
| Au3aU231 | -0.0008(4) | 0.0014(4) |
| Cd3bU111 | -0.0014(4) | 0.0017(4) |
| Cd3bU221 | -0.0025(5) | 0.0002(5) |
| Cd3bU331 | -0.0017(5) | 0.0026(5) |
| Cd3bU121 | -0.0002(4) | 0.0015(4) |
| Cd3bU131 | -0.0013(4) | 0.0020(3) |
| Cd3bU231 | -0.0008(4) | 0.0014(4) |
| Au4aU111 | -0.0055(13) | 0 |
| Au4aU221 | 0.001(2) | 0 |
| Au4aU331 | 0.0010(13) | 0 |
| Au4aU121 | 0 | 0 |
| Au4aU131 | -0.0033(10) | 0 |
| Au4aU231 | 0 | 0 |
| Cd4bU111 | -0.0055(13) | 0 |
| Cd4bU221 | 0.001(2) | 0 |
| Cd4bU331 | 0.0010(13) | 0 |
| Cd4bU121 | 0 | 0 |
| Cd4bU131 | -0.0033(10) | 0 |
| Cd4bU231 | 0 | 0 |
| Au5aU111 | -0.0238(8) | -0.0320(10) |
| Au5aU221 | -0.0116(9) | -0.0156(13) |
| Au5aU331 | -0.0067(6) | -0.0090(8) |
| Au5aU121 | 0.0007(6) | -0.0005(5) |
| Au5aU131 | -0.0103(5) | -0.0139(7) |
| Au5aU231 | -0.0007(6) | 0.0005(4) |
| Cd5bU111 | -0.0238(8) | -0.0320(10) |
| Cd5bU221 | -0.0116(9) | -0.0156(13) |
| Cd5bU331 | -0.0067(6) | -0.0090(8) |
| Cd5bU121 | 0.0007(6) | -0.0005(5) |
| Cd5bU131 | -0.0103(5) | -0.0139(7) |
| Cd5bU231 | -0.0007(6) | 0.0005(4) |
| Cd3U111 | 0.0008(7) | 0.0004(7) |
| Cd3U221 | -0.0011(9) | -0.0006(9) |
| Cd3U331 | -0.0020(8) | 0.0001(8) |
| Cd3U121 | 0.0006(6) | 0.0011(6) |
| Cd3U131 | 0.0018(6) | 0.0018(6) |
| Cd3U231 | 0.0020(7) | 0.0018(7) |
| Cd4U111 | 0.0007(7) | 0.0005(7) |
| Cd4U221 | -0.0057(9) | -0.0030(10) |
| Cd4U331 | -0.0095(9) | -0.0061(8) |
| Cd4U121 | -0.0010(6) | -0.0004(6) |
| Cd4U131 | 0.0034(7) | 0.0037(6) |
| Cd4U231 | 0.0073(7) | 0.0024(7) |
| Cd5U111 | -0.0036(5) | 0.0065(9) |
| Cd5U221 | 0.0012(7) | -0.0022(13) |
| Cd5U331 | -0.0002(5) | 0.0004(9) |
| Cd5U121 | -0.0035(8) | -0.0019(5) |
| Cd5U131 | 0.0006(4) | -0.0012(8) |
| Cd5U231 | 0.0018(8) | 0.0010(4) |
| Cd6U111 | 0.0007(7) | 0.0016(7) |
| Cd6U221 | -0.0151(11) | 0.0016(11) |
| Cd6U331 | -0.0132(9) | 0.0034(9) |
| Cd6U121 | 0.0024(7) | -0.0013(7) |
| Cd6U131 | -0.0019(7) | 0.0004(7) |
| Cd6U231 | 0.0133(8) | -0.0027(8) |
| Cd7U111 | -0.0091(11) | -0.00091(11) |
| Cd7U221 | 0.0002(13) | 0.00002(13) |
| Cd7U331 | 0.0010(10) | 0.00010(11) |
| Cd7U121 | -0.00046(9) | 0.0045(9) |
| Cd7U131 | 0.0000(9) | 0.00000(9) |
| Cd7U231 | 0.00019(9) | -0.0019(9) |
II
Chemical data
Structural Formula Sum: Au0.991 Cd1.778 [ Help ]
Formula weight: 395.1 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: C2/m(0β1/2)s0 [ 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,-x3+x4+1/2 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1,-x2,x3,x3-x4+1/2 |
| 5 | x1+1/2,x2+1/2,x3,x4 |
| 6 | -x1+1/2,x2+1/2,-x3,-x3+x4+1/2 |
| 7 | -x1+1/2,-x2+1/2,-x3,-x4 |
| 8 | x1+1/2,-x2+1/2,x3,x3-x4+1/2 |
a: 14.7669(13) Å [ Help ]
b: 8.2470(10) Å [ Help ]
c: 12.7340(8) Å [ Help ]
α: 90 ° [ Help ]
β: 115.145(8) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1403.8(2) 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 | 0.575500 | 0.500000 |
Z: 26 [ Help ]
Cell determination reflection Nb.: 4268 [ Help ]
θ(min) for cell determination: 3.04 ° [ Help ]
θ(max) for cell determination: 28.29 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 84.051 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.253 [ Help ]
Maximum transmission factor: 1 [ Help ]
Refinement details
Total nb. of reflections: 5078 [ Help ]
Nb. of observed reflections: 2286 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0397 [ Help ]
wR(obs): 0.0803 [ Help ]
R(all): 0.0809 [ Help ]
wR(all): 0.0952 [ Help ]
S(all): 0.93 [ Help ]
S(obs): 1.20 [ Help ]
Nb. of reflections: 5078 [ Help ]
Nb. of parameters: 271 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 100 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Δ/σ(max): 0.0160 [ Help ]
Δ/σ(mean): 0.0017 [ Help ]
Δρ(max): 3.07 e_Å-3 [ Help ]
Δρ(min): -3.52 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 142(3) [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Au1 | Au | 0 | 0 | 0 | Uani | 0.0108(3) | 2 | 1 | d | . | . | . |
| Au2 | Au | 0.13703(4) | 0.5 | 0.92270(5) | Uani | 0.0152(2) | 4 | 1 | d | . | . | . |
| Au3 | Au | 0.95481(4) | 0.5 | 0.68842(5) | Uani | 0.0121(2) | 4 | 1 | d | . | . | . |
| Au4 | Au | 0.09236(4) | 0 | 0.61764(5) | Uani | 0.0132(2) | 4 | 1 | d | . | . | . |
| Au1a | Au | 0.82404(6) | 0 | 0.77411(8) | Uani | 0.0199(4) | 4 | 0.343(5) | d | . | . | . |
| Cd1b | Cd | 0.82404(6) | 0 | 0.77411(8) | Uani | 0.0199(4) | 4 | 0.657(5) | d | . | . | . |
| Au2a | Au | 0.82745(5) | 0.17916(8) | 0.97949(7) | Uani | 0.0181(3) | 8 | 0.103(4) | d | . | . | . |
| Cd2b | Cd | 0.82745(5) | 0.17916(8) | 0.97949(7) | Uani | 0.0181(3) | 8 | 0.897(4) | d | . | . | . |
| Au3a | Au | 0.77269(3) | 0.69099(6) | 0.65399(4) | Uani | 0.01481(19) | 8 | 0.739(4) | d | . | . | . |
| Cd3b | Cd | 0.77269(3) | 0.69099(6) | 0.65399(4) | Uani | 0.01481(19) | 8 | 0.261(4) | d | . | . | . |
| Au4a | Au | 0 | 0.5 | 0.5 | Uani | 0.0238(5) | 2 | 0.607(8) | d | . | . | . |
| Cd4b | Cd | 0 | 0.5 | 0.5 | Uani | 0.0238(5) | 2 | 0.393(8) | d | . | . | . |
| Au5a | Au | 0.03474(7) | 0 | 0.79684(8) | Uani | 0.0333(5) | 4 | 0.613(7) | d | . | . | . |
| Cd5b | Cd | 0.03474(7) | 0 | 0.79684(8) | Uani | 0.0333(5) | 4 | 0.387(7) | d | . | . | . |
| Cd3 | Cd | 0.62998(5) | 0.81115(9) | 0.73208(7) | Uani | 0.0178(3) | 8 | 1 | d | . | . | . |
| Cd4 | Cd | 0.91577(5) | 0.19108(9) | 0.57031(7) | Uani | 0.0201(3) | 8 | 1 | d | . | . | . |
| Cd5 | Cd | 0.24148(8) | 0.5 | 0.15974(9) | Uani | 0.0212(4) | 4 | 1 | d | . | . | . |
| Cd6 | Cd | 0.95961(6) | 0.69355(11) | 0.86870(8) | Uani | 0.0275(3) | 8 | 1 | d | . | . | . |
| Cd7 | Cd | 0.71463(8) | 0 | 0.53210(9) | Uani | 0.0189(4) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Au1 | Au | 0.0089(3) | 0.0154(4) | 0.0082(4) | 0 | 0.0040(3) | 0 |
| Au2 | Au | 0.0150(3) | 0.0152(3) | 0.0100(3) | 0 | 0.0001(2) | 0 |
| Au3 | Au | 0.0110(3) | 0.0165(3) | 0.0090(3) | 0 | 0.0045(2) | 0 |
| Au4 | Au | 0.0110(3) | 0.0163(3) | 0.0113(3) | 0 | 0.0038(2) | 0 |
| Au1a | Au | 0.0229(5) | 0.0203(5) | 0.0099(5) | 0 | 0.0006(4) | 0 |
| Cd1b | Cd | 0.0229(5) | 0.0203(5) | 0.0099(5) | 0 | 0.0006(4) | 0 |
| Au2a | Au | 0.0136(4) | 0.0162(4) | 0.0258(5) | 0.0012(3) | 0.0097(3) | -0.0046(3) |
| Cd2b | Cd | 0.0136(4) | 0.0162(4) | 0.0258(5) | 0.0012(3) | 0.0097(3) | -0.0046(3) |
| Au3a | Au | 0.0123(2) | 0.0186(3) | 0.0150(3) | 0.00000(19) | 0.00723(19) | -0.0004(2) |
| Cd3b | Cd | 0.0123(2) | 0.0186(3) | 0.0150(3) | 0.00000(19) | 0.00723(19) | -0.0004(2) |
| Au4a | Au | 0.0224(6) | 0.0418(9) | 0.0129(6) | 0 | 0.0130(5) | 0 |
| Cd4b | Cd | 0.0224(6) | 0.0418(9) | 0.0129(6) | 0 | 0.0130(5) | 0 |
| Au5a | Au | 0.0451(7) | 0.0473(7) | 0.0159(5) | 0 | 0.0208(5) | 0 |
| Cd5b | Cd | 0.0451(7) | 0.0473(7) | 0.0159(5) | 0 | 0.0208(5) | 0 |
| Cd3 | Cd | 0.0135(4) | 0.0174(4) | 0.0219(4) | 0.0020(3) | 0.0068(3) | -0.0055(4) |
| Cd4 | Cd | 0.0133(4) | 0.0188(4) | 0.0227(5) | 0.0029(3) | 0.0023(3) | -0.0084(4) |
| Cd5 | Cd | 0.0232(6) | 0.0253(6) | 0.0096(5) | 0 | 0.0017(4) | 0 |
| Cd6 | Cd | 0.0168(4) | 0.0331(5) | 0.0268(5) | 0.0023(4) | 0.0036(3) | -0.0186(4) |
| Cd7 | Cd | 0.0221(6) | 0.0187(6) | 0.0099(5) | 0 | 0.0010(4) | 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 |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| Au1ao1 | Au1a | 1 |
| Cd1bo1 | Cd1b | 1 |
| Au2ao1 | Au2a | 1 |
| Cd2bo1 | Cd2b | 1 |
| Au3ao1 | Au3a | 1 |
| Cd3bo1 | Cd3b | 1 |
| Au4ao1 | Au4a | 1 |
| Cd4bo1 | Cd4b | 1 |
| Au5ao1 | Au5a | 1 |
| Cd5bo1 | Cd5b | 1 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Au1ao1 | -0.250(5) | -0.291(6) |
| Cd1bo1 | 0.250(5) | 0.291(6) |
| Au2ao1 | -0.046(6) | 0.058(5) |
| Cd2bo1 | 0.046(6) | -0.058(5) |
| Au3ao1 | 0.255(5) | -0.232(5) |
| Cd3bo1 | -0.255(5) | 0.232(5) |
| Au4ao1 | 0.393(12) | 0 |
| Cd4bo1 | -0.393(12) | 0 |
| Au5ao1 | 0.243(5) | 0.327(7) |
| Cd5bo1 | -0.243(5) | -0.327(7) |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Au1x1 | Au1 | x | 1 |
| Au1y1 | Au1 | y | 1 |
| Au1z1 | Au1 | z | 1 |
| Au2x1 | Au2 | x | 1 |
| Au2y1 | Au2 | y | 1 |
| Au2z1 | Au2 | z | 1 |
| Au3x1 | Au3 | x | 1 |
| Au3y1 | Au3 | y | 1 |
| Au3z1 | Au3 | z | 1 |
| Au4x1 | Au4 | x | 1 |
| Au4y1 | Au4 | y | 1 |
| Au4z1 | Au4 | z | 1 |
| Au1ax1 | Au1a | x | 1 |
| Au1ay1 | Au1a | y | 1 |
| Au1az1 | Au1a | z | 1 |
| Cd1bx1 | Cd1b | x | 1 |
| Cd1by1 | Cd1b | y | 1 |
| Cd1bz1 | Cd1b | z | 1 |
| Au2ax1 | Au2a | x | 1 |
| Au2ay1 | Au2a | y | 1 |
| Au2az1 | Au2a | z | 1 |
| Cd2bx1 | Cd2b | x | 1 |
| Cd2by1 | Cd2b | y | 1 |
| Cd2bz1 | Cd2b | z | 1 |
| Au3ax1 | Au3a | x | 1 |
| Au3ay1 | Au3a | y | 1 |
| Au3az1 | Au3a | z | 1 |
| Cd3bx1 | Cd3b | x | 1 |
| Cd3by1 | Cd3b | y | 1 |
| Cd3bz1 | Cd3b | z | 1 |
| Au4ax1 | Au4a | x | 1 |
| Au4ay1 | Au4a | y | 1 |
| Au4az1 | Au4a | z | 1 |
| Cd4bx1 | Cd4b | x | 1 |
| Cd4by1 | Cd4b | y | 1 |
| Cd4bz1 | Cd4b | z | 1 |
| Au5ax1 | Au5a | x | 1 |
| Au5ay1 | Au5a | y | 1 |
| Au5az1 | Au5a | z | 1 |
| Cd5bx1 | Cd5b | x | 1 |
| Cd5by1 | Cd5b | y | 1 |
| Cd5bz1 | Cd5b | z | 1 |
| Cd3x1 | Cd3 | x | 1 |
| Cd3y1 | Cd3 | y | 1 |
| Cd3z1 | Cd3 | z | 1 |
| Cd4x1 | Cd4 | x | 1 |
| Cd4y1 | Cd4 | y | 1 |
| Cd4z1 | Cd4 | z | 1 |
| Cd5x1 | Cd5 | x | 1 |
| Cd5y1 | Cd5 | y | 1 |
| Cd5z1 | Cd5 | z | 1 |
| Cd6x1 | Cd6 | x | 1 |
| Cd6y1 | Cd6 | y | 1 |
| Cd6z1 | Cd6 | z | 1 |
| Cd7x1 | Cd7 | x | 1 |
| Cd7y1 | Cd7 | y | 1 |
| Cd7z1 | Cd7 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Au1x1 | 0 | 0.00056(8) |
| Au1y1 | 0 | 0 |
| Au1z1 | 0 | 0.00200(11) |
| Au2x1 | 0.000953(15) | 0.00385(6) |
| Au2y1 | 0.00203(10) | -0.00050(3) |
| Au2z1 | -0.000935(19) | -0.00378(8) |
| Au3x1 | 0.00189(5) | 0.00127(3) |
| Au3y1 | -0.00471(6) | 0.00701(9) |
| Au3z1 | 0.00375(6) | 0.00252(4) |
| Au4x1 | -0.00041(5) | -0.00016(2) |
| Au4y1 | -0.00272(4) | 0.00702(10) |
| Au4z1 | -0.00711(7) | -0.00276(3) |
| Au1ax1 | 0.00636(7) | 0.00741(8) |
| Au1ay1 | 0.00258(13) | -0.00222(11) |
| Au1az1 | -0.00018(8) | -0.00021(10) |
| Cd1bx1 | 0.00636(7) | 0.00741(8) |
| Cd1by1 | 0.00258(13) | -0.00222(11) |
| Cd1bz1 | -0.00018(8) | -0.00021(10) |
| Au2ax1 | -0.00034(7) | 0.00161(7) |
| Au2ay1 | -0.00221(13) | -0.00153(13) |
| Au2az1 | 0.00052(10) | 0.00266(10) |
| Cd2bx1 | -0.00034(7) | 0.00161(7) |
| Cd2by1 | -0.00221(13) | -0.00153(13) |
| Cd2bz1 | 0.00052(10) | 0.00266(10) |
| Au3ax1 | -0.00051(5) | 0.00184(5) |
| Au3ay1 | -0.00176(8) | -0.00371(8) |
| Au3az1 | -0.00058(7) | 0.00173(7) |
| Cd3bx1 | -0.00051(5) | 0.00184(5) |
| Cd3by1 | -0.00176(8) | -0.00371(8) |
| Cd3bz1 | -0.00058(7) | 0.00173(7) |
| Au4ax1 | 0 | 0 |
| Au4ay1 | 0 | -0.0258(2) |
| Au4az1 | 0 | 0 |
| Cd4bx1 | 0 | 0 |
| Cd4by1 | 0 | -0.0258(2) |
| Cd4bz1 | 0 | 0 |
| Au5ax1 | 0.00537(7) | 0.00723(9) |
| Au5ay1 | 0.00906(14) | -0.00672(11) |
| Au5az1 | 0.00255(7) | 0.00344(10) |
| Cd5bx1 | 0.00537(7) | 0.00723(9) |
| Cd5by1 | 0.00906(14) | -0.00672(11) |
| Cd5bz1 | 0.00255(7) | 0.00344(10) |
| Cd3x1 | -0.00026(8) | -0.00142(8) |
| Cd3y1 | 0.00104(14) | -0.00198(14) |
| Cd3z1 | -0.00626(12) | -0.00151(11) |
| Cd4x1 | -0.00063(8) | -0.00123(8) |
| Cd4y1 | -0.00171(15) | -0.00663(15) |
| Cd4z1 | 0.00351(12) | 0.01036(12) |
| Cd5x1 | 0.00273(6) | -0.00498(11) |
| Cd5y1 | -0.00902(19) | -0.00495(11) |
| Cd5z1 | 0.00040(7) | -0.00073(13) |
| Cd6x1 | -0.00052(9) | 0.00098(9) |
| Cd6y1 | 0.00966(17) | -0.00377(17) |
| Cd6z1 | -0.00979(12) | 0.00396(12) |
| Cd7x1 | -0.00703(12) | -0.000711(12) |
| Cd7y1 | 0.00074(2) | -0.0073(2) |
| Cd7z1 | -0.00067(15) | -0.000068(15) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| Au1U111 | Au1 | U11 | 1 |
| Au1U221 | Au1 | U22 | 1 |
| Au1U331 | Au1 | U33 | 1 |
| Au1U121 | Au1 | U12 | 1 |
| Au1U131 | Au1 | U13 | 1 |
| Au1U231 | Au1 | U23 | 1 |
| Au2U111 | Au2 | U11 | 1 |
| Au2U221 | Au2 | U22 | 1 |
| Au2U331 | Au2 | U33 | 1 |
| Au2U121 | Au2 | U12 | 1 |
| Au2U131 | Au2 | U13 | 1 |
| Au2U231 | Au2 | U23 | 1 |
| Au3U111 | Au3 | U11 | 1 |
| Au3U221 | Au3 | U22 | 1 |
| Au3U331 | Au3 | U33 | 1 |
| Au3U121 | Au3 | U12 | 1 |
| Au3U131 | Au3 | U13 | 1 |
| Au3U231 | Au3 | U23 | 1 |
| Au4U111 | Au4 | U11 | 1 |
| Au4U221 | Au4 | U22 | 1 |
| Au4U331 | Au4 | U33 | 1 |
| Au4U121 | Au4 | U12 | 1 |
| Au4U131 | Au4 | U13 | 1 |
| Au4U231 | Au4 | U23 | 1 |
| Au1aU111 | Au1a | U11 | 1 |
| Au1aU221 | Au1a | U22 | 1 |
| Au1aU331 | Au1a | U33 | 1 |
| Au1aU121 | Au1a | U12 | 1 |
| Au1aU131 | Au1a | U13 | 1 |
| Au1aU231 | Au1a | U23 | 1 |
| Cd1bU111 | Cd1b | U11 | 1 |
| Cd1bU221 | Cd1b | U22 | 1 |
| Cd1bU331 | Cd1b | U33 | 1 |
| Cd1bU121 | Cd1b | U12 | 1 |
| Cd1bU131 | Cd1b | U13 | 1 |
| Cd1bU231 | Cd1b | U23 | 1 |
| Au2aU111 | Au2a | U11 | 1 |
| Au2aU221 | Au2a | U22 | 1 |
| Au2aU331 | Au2a | U33 | 1 |
| Au2aU121 | Au2a | U12 | 1 |
| Au2aU131 | Au2a | U13 | 1 |
| Au2aU231 | Au2a | U23 | 1 |
| Cd2bU111 | Cd2b | U11 | 1 |
| Cd2bU221 | Cd2b | U22 | 1 |
| Cd2bU331 | Cd2b | U33 | 1 |
| Cd2bU121 | Cd2b | U12 | 1 |
| Cd2bU131 | Cd2b | U13 | 1 |
| Cd2bU231 | Cd2b | U23 | 1 |
| Au3aU111 | Au3a | U11 | 1 |
| Au3aU221 | Au3a | U22 | 1 |
| Au3aU331 | Au3a | U33 | 1 |
| Au3aU121 | Au3a | U12 | 1 |
| Au3aU131 | Au3a | U13 | 1 |
| Au3aU231 | Au3a | U23 | 1 |
| Cd3bU111 | Cd3b | U11 | 1 |
| Cd3bU221 | Cd3b | U22 | 1 |
| Cd3bU331 | Cd3b | U33 | 1 |
| Cd3bU121 | Cd3b | U12 | 1 |
| Cd3bU131 | Cd3b | U13 | 1 |
| Cd3bU231 | Cd3b | U23 | 1 |
| Au4aU111 | Au4a | U11 | 1 |
| Au4aU221 | Au4a | U22 | 1 |
| Au4aU331 | Au4a | U33 | 1 |
| Au4aU121 | Au4a | U12 | 1 |
| Au4aU131 | Au4a | U13 | 1 |
| Au4aU231 | Au4a | U23 | 1 |
| Cd4bU111 | Cd4b | U11 | 1 |
| Cd4bU221 | Cd4b | U22 | 1 |
| Cd4bU331 | Cd4b | U33 | 1 |
| Cd4bU121 | Cd4b | U12 | 1 |
| Cd4bU131 | Cd4b | U13 | 1 |
| Cd4bU231 | Cd4b | U23 | 1 |
| Au5aU111 | Au5a | U11 | 1 |
| Au5aU221 | Au5a | U22 | 1 |
| Au5aU331 | Au5a | U33 | 1 |
| Au5aU121 | Au5a | U12 | 1 |
| Au5aU131 | Au5a | U13 | 1 |
| Au5aU231 | Au5a | U23 | 1 |
| Cd5bU111 | Cd5b | U11 | 1 |
| Cd5bU221 | Cd5b | U22 | 1 |
| Cd5bU331 | Cd5b | U33 | 1 |
| Cd5bU121 | Cd5b | U12 | 1 |
| Cd5bU131 | Cd5b | U13 | 1 |
| Cd5bU231 | Cd5b | U23 | 1 |
| Cd3U111 | Cd3 | U11 | 1 |
| Cd3U221 | Cd3 | U22 | 1 |
| Cd3U331 | Cd3 | U33 | 1 |
| Cd3U121 | Cd3 | U12 | 1 |
| Cd3U131 | Cd3 | U13 | 1 |
| Cd3U231 | Cd3 | U23 | 1 |
| Cd4U111 | Cd4 | U11 | 1 |
| Cd4U221 | Cd4 | U22 | 1 |
| Cd4U331 | Cd4 | U33 | 1 |
| Cd4U121 | Cd4 | U12 | 1 |
| Cd4U131 | Cd4 | U13 | 1 |
| Cd4U231 | Cd4 | U23 | 1 |
| Cd5U111 | Cd5 | U11 | 1 |
| Cd5U221 | Cd5 | U22 | 1 |
| Cd5U331 | Cd5 | U33 | 1 |
| Cd5U121 | Cd5 | U12 | 1 |
| Cd5U131 | Cd5 | U13 | 1 |
| Cd5U231 | Cd5 | U23 | 1 |
| Cd6U111 | Cd6 | U11 | 1 |
| Cd6U221 | Cd6 | U22 | 1 |
| Cd6U331 | Cd6 | U33 | 1 |
| Cd6U121 | Cd6 | U12 | 1 |
| Cd6U131 | Cd6 | U13 | 1 |
| Cd6U231 | Cd6 | U23 | 1 |
| Cd7U111 | Cd7 | U11 | 1 |
| Cd7U221 | Cd7 | U22 | 1 |
| Cd7U331 | Cd7 | U33 | 1 |
| Cd7U121 | Cd7 | U12 | 1 |
| Cd7U131 | Cd7 | U13 | 1 |
| Cd7U231 | Cd7 | U23 | 1 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Au1U111 | 0 | 0 |
| Au1U221 | 0 | 0 |
| Au1U331 | 0 | 0 |
| Au1U121 | 0.0013(5) | 0 |
| Au1U131 | 0 | 0 |
| Au1U231 | 0.0013(5) | 0 |
| Au2U111 | -0.00037(10) | -0.0015(4) |
| Au2U221 | 0.00004(11) | 0.0001(4) |
| Au2U331 | -0.00046(11) | -0.0019(5) |
| Au2U121 | 0.0002(3) | -0.00005(9) |
| Au2U131 | 0.00023(8) | 0.0009(3) |
| Au2U231 | -0.0012(4) | 0.00029(10) |
| Au3U111 | -0.0007(3) | -0.0005(2) |
| Au3U221 | 0.0025(4) | 0.0017(3) |
| Au3U331 | -0.0019(4) | -0.0013(3) |
| Au3U121 | -0.00039(19) | 0.0006(3) |
| Au3U131 | -0.0011(3) | -0.00073(18) |
| Au3U231 | -0.0012(2) | 0.0018(3) |
| Au4U111 | 0.0003(3) | 0.00012(13) |
| Au4U221 | 0.0035(4) | 0.00135(17) |
| Au4U331 | -0.0048(5) | -0.00185(18) |
| Au4U121 | -0.00015(12) | 0.0004(3) |
| Au4U131 | 0.0000(3) | 0.00000(12) |
| Au4U231 | 0.00087(14) | -0.0023(4) |
| Au1aU111 | -0.0068(5) | -0.0079(6) |
| Au1aU221 | -0.0017(6) | -0.0020(7) |
| Au1aU331 | 0.0027(5) | 0.0032(6) |
| Au1aU121 | 0.0023(4) | -0.0019(4) |
| Au1aU131 | -0.0014(4) | -0.0016(4) |
| Au1aU231 | 0.0003(5) | -0.0002(4) |
| Cd1bU111 | -0.0068(5) | -0.0079(6) |
| Cd1bU221 | -0.0017(6) | -0.0020(7) |
| Cd1bU331 | 0.0027(5) | 0.0032(6) |
| Cd1bU121 | 0.0023(4) | -0.0019(4) |
| Cd1bU131 | -0.0014(4) | -0.0016(4) |
| Cd1bU231 | 0.0003(5) | -0.0002(4) |
| Au2aU111 | -0.0001(6) | 0.0010(6) |
| Au2aU221 | -0.0009(7) | 0.0009(7) |
| Au2aU331 | -0.0023(8) | 0.0055(8) |
| Au2aU121 | -0.0005(4) | 0.0000(4) |
| Au2aU131 | -0.0006(5) | 0.0019(5) |
| Au2aU231 | -0.0003(5) | -0.0010(5) |
| Cd2bU111 | -0.0001(6) | 0.0010(6) |
| Cd2bU221 | -0.0009(7) | 0.0009(7) |
| Cd2bU331 | -0.0023(8) | 0.0055(8) |
| Cd2bU121 | -0.0005(4) | 0.0000(4) |
| Cd2bU131 | -0.0006(5) | 0.0019(5) |
| Cd2bU231 | -0.0003(5) | -0.0010(5) |
| Au3aU111 | -0.0011(3) | 0.0018(3) |
| Au3aU221 | -0.0020(4) | -0.0012(4) |
| Au3aU331 | -0.0017(4) | 0.0025(4) |
| Au3aU121 | 0.0004(3) | 0.0007(3) |
| Au3aU131 | -0.0008(3) | 0.0017(3) |
| Au3aU231 | 0.0005(4) | 0.0008(4) |
| Cd3bU111 | -0.0011(3) | 0.0018(3) |
| Cd3bU221 | -0.0020(4) | -0.0012(4) |
| Cd3bU331 | -0.0017(4) | 0.0025(4) |
| Cd3bU121 | 0.0004(3) | 0.0007(3) |
| Cd3bU131 | -0.0008(3) | 0.0017(3) |
| Cd3bU231 | 0.0005(4) | 0.0008(4) |
| Au4aU111 | -0.0062(10) | 0 |
| Au4aU221 | 0.0018(15) | 0 |
| Au4aU331 | -0.0031(11) | 0 |
| Au4aU121 | 0 | 0 |
| Au4aU131 | -0.0044(8) | 0 |
| Au4aU231 | 0 | 0 |
| Cd4bU111 | -0.0062(10) | 0 |
| Cd4bU221 | 0.0018(15) | 0 |
| Cd4bU331 | -0.0031(11) | 0 |
| Cd4bU121 | 0 | 0 |
| Cd4bU131 | -0.0044(8) | 0 |
| Cd4bU231 | 0 | 0 |
| Au5aU111 | -0.0237(6) | -0.0320(8) |
| Au5aU221 | -0.0116(7) | -0.0156(9) |
| Au5aU331 | -0.0053(5) | -0.0072(7) |
| Au5aU121 | -0.0003(5) | 0.0002(4) |
| Au5aU131 | -0.0106(4) | -0.0143(6) |
| Au5aU231 | -0.0003(5) | 0.0002(4) |
| Cd5bU111 | -0.0237(6) | -0.0320(8) |
| Cd5bU221 | -0.0116(7) | -0.0156(9) |
| Cd5bU331 | -0.0053(5) | -0.0072(7) |
| Cd5bU121 | -0.0003(5) | 0.0002(4) |
| Cd5bU131 | -0.0106(4) | -0.0143(6) |
| Cd5bU231 | -0.0003(5) | 0.0002(4) |
| Cd3U111 | 0.0007(5) | -0.0009(5) |
| Cd3U221 | 0.0008(6) | -0.0004(6) |
| Cd3U331 | -0.0034(7) | -0.0009(7) |
| Cd3U121 | 0.0011(5) | 0.0004(5) |
| Cd3U131 | 0.0012(5) | -0.0002(5) |
| Cd3U231 | 0.0019(6) | 0.0023(6) |
| Cd4U111 | -0.0010(5) | -0.0001(5) |
| Cd4U221 | -0.0043(7) | -0.0027(7) |
| Cd4U331 | -0.0085(8) | -0.0051(7) |
| Cd4U121 | -0.0022(5) | -0.0018(5) |
| Cd4U131 | 0.0016(5) | 0.0035(5) |
| Cd4U231 | 0.0059(6) | 0.0034(6) |
| Cd5U111 | -0.0033(4) | 0.0061(7) |
| Cd5U221 | 0.0016(5) | -0.0029(9) |
| Cd5U331 | 0.0007(4) | -0.0013(8) |
| Cd5U121 | -0.0039(7) | -0.0021(4) |
| Cd5U131 | 0.0003(3) | -0.0006(6) |
| Cd5U231 | 0.0030(7) | 0.0016(4) |
| Cd6U111 | -0.0003(6) | 0.0009(6) |
| Cd6U221 | -0.0120(8) | 0.0000(8) |
| Cd6U331 | -0.0145(8) | 0.0033(8) |
| Cd6U121 | 0.0020(6) | 0.0009(6) |
| Cd6U131 | -0.0022(5) | 0.0006(6) |
| Cd6U231 | 0.0137(7) | -0.0005(7) |
| Cd7U111 | -0.0100(9) | -0.00101(9) |
| Cd7U221 | 0.0012(9) | 0.00012(9) |
| Cd7U331 | -0.0014(9) | -0.00014(9) |
| Cd7U121 | -0.00049(8) | 0.0048(7) |
| Cd7U131 | -0.0005(7) | -0.00005(7) |
| Cd7U231 | 0.00012(8) | -0.0012(8) |
III
Chemical data
Structural Formula Sum: Au1.001 Cd1.768 [ Help ]
Formula weight: 395.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): C 1 2/m 1 [ Help ]
Space group name (Hall): -C 2y [ Help ]
Space group nb.: 12 [ 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 |
a: 14.735(3) Å [ Help ]
b: 8.2485(15) Å [ Help ]
c: 12.714(3) Å [ Help ]
α: 90 ° [ Help ]
β: 115.11(2) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1399.2(6) Å3 [ Help ]
Z: 26 [ Help ]
Cell determination reflection Nb.: 1171 [ Help ]
θ(min) for cell determination: 2.9 ° [ Help ]
θ(max) for cell determination: 28.7 ° [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 84.908 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]
Minimum transmission factor: 0.238 [ Help ]
Maximum transmission factor: 1 [ Help ]
Refinement details
Total nb. of reflections: 1757 [ Help ]
Nb. of observed reflections: 913 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0467 [ Help ]
wR(obs): 0.0957 [ Help ]
R(all): 0.0991 [ Help ]
wR(all): 0.1187 [ Help ]
S(all): 1.31 [ Help ]
S(obs): 1.50 [ Help ]
Nb. of reflections: 1757 [ Help ]
Nb. of parameters: 102 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 34 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Δ/σ(max): 0.0303 [ Help ]
Δ/σ(mean): 0.0073 [ Help ]
Δρ(max): 4.08 e_Å-3 [ Help ]
Δρ(min): -5.99 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 94(5) [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Au1 | Au | 0 | 0 | 0 | Uani | 0.0109(7) | 2 | 1 | d | . | . | . |
| Au2 | Au | 0.13698(10) | 0.5 | 0.92259(12) | Uani | 0.0167(6) | 4 | 1 | d | . | . | . |
| Au3 | Au | 0.95494(9) | 0.5 | 0.68854(11) | Uani | 0.0127(5) | 4 | 1 | d | . | . | . |
| Au4 | Au | 0.09218(10) | 0 | 0.61709(12) | Uani | 0.0156(6) | 4 | 1 | d | . | . | . |
| Au1a | Au | 0.82370(17) | 0 | 0.77416(17) | Uani | 0.0221(10) | 4 | 0.319(13) | d | . | . | . |
| Cd1b | Cd | 0.82370(17) | 0 | 0.77416(17) | Uani | 0.0221(10) | 4 | 0.681(13) | d | . | . | . |
| Au2a | Au | 0.82705(12) | 0.1788(2) | 0.97888(15) | Uani | 0.0183(8) | 8 | 0.109(9) | d | . | . | . |
| Cd2b | Cd | 0.82705(12) | 0.1788(2) | 0.97888(15) | Uani | 0.0183(8) | 8 | 0.891(9) | d | . | . | . |
| Au3a | Au | 0.77255(8) | 0.69113(15) | 0.65368(9) | Uani | 0.0156(5) | 8 | 0.766(9) | d | . | . | . |
| Cd3b | Cd | 0.77255(8) | 0.69113(15) | 0.65368(9) | Uani | 0.0156(5) | 8 | 0.234(9) | d | . | . | . |
| Au4a | Au | 0 | 0.5 | 0.5 | Uani | 0.0308(14) | 2 | 0.622(19) | d | . | . | . |
| Cd4b | Cd | 0 | 0.5 | 0.5 | Uani | 0.0308(14) | 2 | 0.378(19) | d | . | . | . |
| Au5a | Au | 0.03720(15) | 0 | 0.79803(15) | Uani | 0.0325(10) | 4 | 0.626(15) | d | . | . | . |
| Cd5b | Cd | 0.03720(15) | 0 | 0.79803(15) | Uani | 0.0325(10) | 4 | 0.374(15) | d | . | . | . |
| Cd3 | Cd | 0.63017(13) | 0.8107(3) | 0.73207(16) | Uani | 0.0192(8) | 8 | 1 | d | . | . | . |
| Cd4 | Cd | 0.91544(13) | 0.1904(3) | 0.57093(17) | Uani | 0.0233(8) | 8 | 1 | d | . | . | . |
| Cd5 | Cd | 0.2418(2) | 0.5 | 0.1600(2) | Uani | 0.0232(12) | 4 | 1 | d | . | . | . |
| Cd6 | Cd | 0.95968(14) | 0.6944(3) | 0.86792(18) | Uani | 0.0301(9) | 8 | 1 | d | . | . | . |
| Cd7 | Cd | 0.7141(2) | 0 | 0.5319(2) | Uani | 0.0214(11) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Au1 | Au | 0.0111(9) | 0.0146(13) | 0.0090(9) | 0 | 0.0062(7) | 0 |
| Au2 | Au | 0.0201(8) | 0.0134(10) | 0.0123(7) | 0 | 0.0027(6) | 0 |
| Au3 | Au | 0.0149(7) | 0.0140(9) | 0.0114(7) | 0 | 0.0078(5) | 0 |
| Au4 | Au | 0.0145(7) | 0.0167(10) | 0.0162(7) | 0 | 0.0072(6) | 0 |
| Au1a | Au | 0.0327(15) | 0.0147(16) | 0.0112(11) | 0 | 0.0020(9) | 0 |
| Cd1b | Cd | 0.0327(15) | 0.0147(16) | 0.0112(11) | 0 | 0.0020(9) | 0 |
| Au2a | Au | 0.0174(11) | 0.0136(13) | 0.0270(11) | 0.0006(8) | 0.0122(8) | -0.0029(9) |
| Cd2b | Cd | 0.0174(11) | 0.0136(13) | 0.0270(11) | 0.0006(8) | 0.0122(8) | -0.0029(9) |
| Au3a | Au | 0.0172(6) | 0.0165(8) | 0.0167(6) | -0.0004(6) | 0.0108(5) | -0.0007(5) |
| Cd3b | Cd | 0.0172(6) | 0.0165(8) | 0.0167(6) | -0.0004(6) | 0.0108(5) | -0.0007(5) |
| Au4a | Au | 0.0253(17) | 0.059(3) | 0.0153(14) | 0 | 0.0158(12) | 0 |
| Cd4b | Cd | 0.0253(17) | 0.059(3) | 0.0153(14) | 0 | 0.0158(12) | 0 |
| Au5a | Au | 0.0433(14) | 0.0467(19) | 0.0168(11) | 0 | 0.0215(10) | 0 |
| Cd5b | Cd | 0.0433(14) | 0.0467(19) | 0.0168(11) | 0 | 0.0215(10) | 0 |
| Cd3 | Cd | 0.0187(10) | 0.0142(14) | 0.0258(11) | 0.0018(9) | 0.0107(8) | -0.0053(9) |
| Cd4 | Cd | 0.0169(10) | 0.0187(14) | 0.0299(11) | 0.0045(10) | 0.0055(8) | -0.0121(10) |
| Cd5 | Cd | 0.0307(16) | 0.025(2) | 0.0098(13) | 0 | 0.0041(11) | 0 |
| Cd6 | Cd | 0.0224(11) | 0.0316(16) | 0.0330(12) | 0.0018(11) | 0.0087(9) | -0.0209(11) |
| Cd7 | Cd | 0.0294(16) | 0.020(2) | 0.0098(13) | 0 | 0.0035(11) | 0 |