Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804012814/wm6021sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804012814/wm6021Isup2.hkl |
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (Ce-Sb) = 0.000 Å
- R factor = 0.018
- wR factor = 0.045
- Data-to-parameter ratio = 21.6
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT301_ALERT_3_C Main Residue Disorder ......................... 21.00 Perc.
Alert level G ABSTM02_ALERT_3_G The ratio of expected to reported Tmax/Tmin(RR) is > 1.50 Tmin and Tmax reported: 0.062 0.325 Tmin and Tmax expected: 0.044 0.346 RR = 1.515 Please check that your absorption correction is appropriate.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: ATOMS (Dowty, 1999); software used to prepare material for publication: SHELXTL.
CeCd0.66Sb2 | Dx = 7.271 Mg m−3 |
Mr = 457.81 | Mo Kα radiation, λ = 0.71073 Å |
Tetragonal, P4/nmm | Cell parameters from 3037 reflections |
Hall symbol: -P 4a 2a | θ = 4.7–33.1° |
a = 4.3788 (3) Å | µ = 26.55 mm−1 |
c = 10.9062 (8) Å | T = 295 K |
V = 209.11 (3) Å3 | Plate, silver |
Z = 2 | 0.13 × 0.11 × 0.04 mm |
F(000) = 383.4 |
Bruker Platform/SMART 1000 CCD diffractometer | 281 independent reflections |
Radiation source: fine-focus sealed tube | 278 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.046 |
ω scans | θmax = 33.1°, θmin = 1.9° |
Absorption correction: numerical (SHELXTL; Sheldrick, 1997) | h = −6→6 |
Tmin = 0.062, Tmax = 0.325 | k = −6→6 |
3517 measured reflections | l = −16→16 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.018 | w = 1/[σ2(Fo2) + (0.0194P)2 + 1.0041P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.045 | (Δ/σ)max < 0.001 |
S = 1.20 | Δρmax = 1.15 e Å−3 |
281 reflections | Δρmin = −1.49 e Å−3 |
13 parameters | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0049 (7) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. 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 > σ(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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ce | 0.2500 | 0.2500 | 0.22756 (4) | 0.00901 (14) | |
Cd | 0.7500 | 0.2500 | 0.5000 | 0.0258 (4) | 0.660 (4) |
Sb1 | 0.7500 | 0.2500 | 0.0000 | 0.00957 (15) | |
Sb2 | 0.2500 | 0.2500 | 0.67455 (5) | 0.01127 (15) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ce | 0.00788 (15) | 0.00788 (15) | 0.0113 (2) | 0.000 | 0.000 | 0.000 |
Cd | 0.0331 (5) | 0.0331 (5) | 0.0113 (5) | 0.000 | 0.000 | 0.000 |
Sb1 | 0.00848 (17) | 0.00848 (17) | 0.0118 (3) | 0.000 | 0.000 | 0.000 |
Sb2 | 0.00814 (17) | 0.00814 (17) | 0.0176 (3) | 0.000 | 0.000 | 0.000 |
Ce—Sb2i | 3.2752 (3) | Cd—Cdx | 3.0963 (2) |
Ce—Sb2ii | 3.2752 (3) | Cd—Cei | 3.6908 (4) |
Ce—Sb2iii | 3.2752 (3) | Cd—Ceviii | 3.6908 (4) |
Ce—Sb2iv | 3.2752 (3) | Cd—Ceiv | 3.6908 (4) |
Ce—Sb1v | 3.3095 (4) | Sb1—Sb1xi | 3.0963 (2) |
Ce—Sb1vi | 3.3095 (4) | Sb1—Sb1v | 3.0963 (2) |
Ce—Sb1 | 3.3095 (4) | Sb1—Sb1vii | 3.0963 (2) |
Ce—Sb1vii | 3.3095 (4) | Sb1—Sb1xii | 3.0963 (2) |
Ce—Cd | 3.6908 (4) | Sb1—Cev | 3.3095 (4) |
Ce—Cdi | 3.6908 (4) | Sb1—Ceviii | 3.3095 (4) |
Ce—Cdiv | 3.6908 (4) | Sb1—Cevii | 3.3095 (4) |
Ce—Cdvi | 3.6908 (4) | Sb2—Cdiv | 2.9013 (4) |
Cd—Sb2iv | 2.9013 (4) | Sb2—Cdvi | 2.9013 (4) |
Cd—Sb2viii | 2.9013 (4) | Sb2—Cdi | 2.9013 (4) |
Cd—Sb2 | 2.9013 (4) | Sb2—Cei | 3.2752 (3) |
Cd—Sb2i | 2.9013 (4) | Sb2—Ceii | 3.2752 (3) |
Cd—Cdix | 3.0963 (2) | Sb2—Ceiv | 3.2752 (3) |
Cd—Cdiv | 3.0963 (2) | Sb2—Ceiii | 3.2752 (3) |
Cd—Cdi | 3.0963 (2) | ||
Sb2i—Ce—Sb2ii | 141.95 (2) | Sb2iv—Cd—Ce | 58.113 (8) |
Sb2i—Ce—Sb2iii | 83.901 (7) | Sb2viii—Cd—Ce | 167.392 (9) |
Sb2ii—Ce—Sb2iii | 83.901 (7) | Sb2—Cd—Ce | 94.623 (12) |
Sb2i—Ce—Sb2iv | 83.901 (7) | Sb2i—Cd—Ce | 58.113 (8) |
Sb2ii—Ce—Sb2iv | 83.901 (7) | Cdix—Cd—Ce | 114.800 (3) |
Sb2iii—Ce—Sb2iv | 141.95 (2) | Cdiv—Cd—Ce | 65.200 (3) |
Sb2i—Ce—Sb1v | 133.368 (10) | Cdi—Cd—Ce | 65.200 (3) |
Sb2ii—Ce—Sb1v | 78.592 (10) | Cdx—Cd—Ce | 114.800 (3) |
Sb2iii—Ce—Sb1v | 133.368 (10) | Sb2iv—Cd—Cei | 167.392 (9) |
Sb2iv—Ce—Sb1v | 78.592 (10) | Sb2viii—Cd—Cei | 58.113 (8) |
Sb2i—Ce—Sb1vi | 133.368 (10) | Sb2—Cd—Cei | 58.113 (8) |
Sb2ii—Ce—Sb1vi | 78.592 (10) | Sb2i—Cd—Cei | 94.623 (12) |
Sb2iii—Ce—Sb1vi | 78.592 (9) | Cdix—Cd—Cei | 65.200 (3) |
Sb2iv—Ce—Sb1vi | 133.368 (10) | Cdiv—Cd—Cei | 114.800 (3) |
Sb1v—Ce—Sb1vi | 55.781 (7) | Cdi—Cd—Cei | 65.200 (3) |
Sb2i—Ce—Sb1 | 78.592 (9) | Cdx—Cd—Cei | 114.800 (3) |
Sb2ii—Ce—Sb1 | 133.368 (10) | Ce—Cd—Cei | 130.399 (6) |
Sb2iii—Ce—Sb1 | 133.368 (10) | Sb2iv—Cd—Ceviii | 58.113 (7) |
Sb2iv—Ce—Sb1 | 78.592 (10) | Sb2viii—Cd—Ceviii | 94.623 (12) |
Sb1v—Ce—Sb1 | 55.781 (7) | Sb2—Cd—Ceviii | 167.392 (9) |
Sb1vi—Ce—Sb1 | 82.836 (12) | Sb2i—Cd—Ceviii | 58.113 (8) |
Sb2i—Ce—Sb1vii | 78.592 (9) | Cdix—Cd—Ceviii | 65.200 (3) |
Sb2ii—Ce—Sb1vii | 133.368 (10) | Cdiv—Cd—Ceviii | 114.800 (3) |
Sb2iii—Ce—Sb1vii | 78.592 (9) | Cdi—Cd—Ceviii | 114.800 (3) |
Sb2iv—Ce—Sb1vii | 133.368 (10) | Cdx—Cd—Ceviii | 65.200 (3) |
Sb1v—Ce—Sb1vii | 82.836 (12) | Ce—Cd—Ceviii | 72.769 (10) |
Sb1vi—Ce—Sb1vii | 55.781 (7) | Cei—Cd—Ceviii | 130.399 (6) |
Sb1—Ce—Sb1vii | 55.781 (7) | Sb2iv—Cd—Ceiv | 94.623 (11) |
Sb2i—Ce—Cd | 48.779 (9) | Sb2viii—Cd—Ceiv | 58.113 (8) |
Sb2ii—Ce—Cd | 97.708 (13) | Sb2—Cd—Ceiv | 58.113 (7) |
Sb2iii—Ce—Cd | 97.708 (13) | Sb2i—Cd—Ceiv | 167.392 (9) |
Sb2iv—Ce—Cd | 48.779 (9) | Cdix—Cd—Ceiv | 114.800 (3) |
Sb1v—Ce—Cd | 127.136 (4) | Cdiv—Cd—Ceiv | 65.200 (3) |
Sb1vi—Ce—Cd | 174.966 (9) | Cdi—Cd—Ceiv | 114.800 (3) |
Sb1—Ce—Cd | 102.197 (6) | Cdx—Cd—Ceiv | 65.200 (3) |
Sb1vii—Ce—Cd | 127.136 (4) | Ce—Cd—Ceiv | 130.399 (6) |
Sb2i—Ce—Cdi | 48.779 (9) | Cei—Cd—Ceiv | 72.769 (10) |
Sb2ii—Ce—Cdi | 97.708 (13) | Ceviii—Cd—Ceiv | 130.399 (6) |
Sb2iii—Ce—Cdi | 48.779 (9) | Sb1xi—Sb1—Sb1v | 180.0 |
Sb2iv—Ce—Cdi | 97.708 (13) | Sb1xi—Sb1—Sb1vii | 90.0 |
Sb1v—Ce—Cdi | 174.966 (9) | Sb1v—Sb1—Sb1vii | 90.0 |
Sb1vi—Ce—Cdi | 127.136 (4) | Sb1xi—Sb1—Sb1xii | 90.0 |
Sb1—Ce—Cdi | 127.136 (4) | Sb1v—Sb1—Sb1xii | 90.0 |
Sb1vii—Ce—Cdi | 102.197 (6) | Sb1vii—Sb1—Sb1xii | 180.0 |
Cd—Ce—Cdi | 49.601 (6) | Sb1xi—Sb1—Cev | 117.891 (4) |
Sb2i—Ce—Cdiv | 97.708 (13) | Sb1v—Sb1—Cev | 62.109 (4) |
Sb2ii—Ce—Cdiv | 48.779 (9) | Sb1vii—Sb1—Cev | 117.891 (4) |
Sb2iii—Ce—Cdiv | 97.708 (13) | Sb1xii—Sb1—Cev | 62.109 (4) |
Sb2iv—Ce—Cdiv | 48.779 (9) | Sb1xi—Sb1—Ceviii | 62.109 (4) |
Sb1v—Ce—Cdiv | 102.197 (6) | Sb1v—Sb1—Ceviii | 117.891 (4) |
Sb1vi—Ce—Cdiv | 127.136 (4) | Sb1vii—Sb1—Ceviii | 117.891 (4) |
Sb1—Ce—Cdiv | 127.136 (4) | Sb1xii—Sb1—Ceviii | 62.109 (4) |
Sb1vii—Ce—Cdiv | 174.966 (9) | Cev—Sb1—Ceviii | 124.219 (7) |
Cd—Ce—Cdiv | 49.601 (6) | Sb1xi—Sb1—Cevii | 62.109 (4) |
Cdi—Ce—Cdiv | 72.769 (10) | Sb1v—Sb1—Cevii | 117.891 (4) |
Sb2i—Ce—Cdvi | 97.708 (13) | Sb1vii—Sb1—Cevii | 62.109 (4) |
Sb2ii—Ce—Cdvi | 48.779 (9) | Sb1xii—Sb1—Cevii | 117.891 (4) |
Sb2iii—Ce—Cdvi | 48.779 (9) | Cev—Sb1—Cevii | 82.837 (12) |
Sb2iv—Ce—Cdvi | 97.708 (13) | Ceviii—Sb1—Cevii | 124.219 (7) |
Sb1v—Ce—Cdvi | 127.136 (4) | Sb1xi—Sb1—Ce | 117.891 (4) |
Sb1vi—Ce—Cdvi | 102.197 (6) | Sb1v—Sb1—Ce | 62.109 (4) |
Sb1—Ce—Cdvi | 174.966 (9) | Sb1vii—Sb1—Ce | 62.109 (4) |
Sb1vii—Ce—Cdvi | 127.136 (4) | Sb1xii—Sb1—Ce | 117.891 (4) |
Cd—Ce—Cdvi | 72.769 (10) | Cev—Sb1—Ce | 124.219 (7) |
Cdi—Ce—Cdvi | 49.601 (6) | Ceviii—Sb1—Ce | 82.836 (12) |
Cdiv—Ce—Cdvi | 49.601 (6) | Cevii—Sb1—Ce | 124.219 (7) |
Sb2iv—Cd—Sb2viii | 115.502 (10) | Cdiv—Sb2—Cdvi | 64.498 (10) |
Sb2iv—Cd—Sb2 | 115.502 (10) | Cdiv—Sb2—Cdi | 97.985 (18) |
Sb2viii—Cd—Sb2 | 97.985 (18) | Cdvi—Sb2—Cdi | 64.498 (10) |
Sb2iv—Cd—Sb2i | 97.985 (18) | Cdiv—Sb2—Cd | 64.498 (10) |
Sb2viii—Cd—Sb2i | 115.502 (10) | Cdvi—Sb2—Cd | 97.985 (18) |
Sb2—Cd—Sb2i | 115.502 (10) | Cdi—Sb2—Cd | 64.498 (10) |
Sb2iv—Cd—Cdix | 122.249 (5) | Cdiv—Sb2—Cei | 135.918 (10) |
Sb2viii—Cd—Cdix | 57.751 (5) | Cdvi—Sb2—Cei | 135.918 (10) |
Sb2—Cd—Cdix | 122.249 (5) | Cdi—Sb2—Cei | 73.108 (7) |
Sb2i—Cd—Cdix | 57.751 (5) | Cd—Sb2—Cei | 73.108 (7) |
Sb2iv—Cd—Cdiv | 57.751 (5) | Cdiv—Sb2—Ceii | 73.108 (7) |
Sb2viii—Cd—Cdiv | 122.249 (5) | Cdvi—Sb2—Ceii | 73.108 (7) |
Sb2—Cd—Cdiv | 57.751 (5) | Cdi—Sb2—Ceii | 135.918 (10) |
Sb2i—Cd—Cdiv | 122.249 (5) | Cd—Sb2—Ceii | 135.918 (10) |
Cdix—Cd—Cdiv | 180.0 | Cei—Sb2—Ceii | 141.95 (2) |
Sb2iv—Cd—Cdi | 122.249 (5) | Cdiv—Sb2—Ceiv | 73.108 (7) |
Sb2viii—Cd—Cdi | 122.249 (5) | Cdvi—Sb2—Ceiv | 135.918 (10) |
Sb2—Cd—Cdi | 57.751 (5) | Cdi—Sb2—Ceiv | 135.918 (10) |
Sb2i—Cd—Cdi | 57.751 (5) | Cd—Sb2—Ceiv | 73.108 (7) |
Cdix—Cd—Cdi | 90.0 | Cei—Sb2—Ceiv | 83.901 (7) |
Cdiv—Cd—Cdi | 90.0 | Ceii—Sb2—Ceiv | 83.901 (7) |
Sb2iv—Cd—Cdx | 57.751 (5) | Cdiv—Sb2—Ceiii | 135.918 (10) |
Sb2viii—Cd—Cdx | 57.751 (5) | Cdvi—Sb2—Ceiii | 73.108 (7) |
Sb2—Cd—Cdx | 122.249 (5) | Cdi—Sb2—Ceiii | 73.108 (7) |
Sb2i—Cd—Cdx | 122.249 (5) | Cd—Sb2—Ceiii | 135.918 (10) |
Cdix—Cd—Cdx | 90.0 | Cei—Sb2—Ceiii | 83.901 (7) |
Cdiv—Cd—Cdx | 90.0 | Ceii—Sb2—Ceiii | 83.901 (7) |
Cdi—Cd—Cdx | 180.0 | Ceiv—Sb2—Ceiii | 141.95 (2) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x, −y, −z+1; (iii) −x, −y+1, −z+1; (iv) −x+1, −y, −z+1; (v) −x+1, −y, −z; (vi) x−1, y, z; (vii) −x+1, −y+1, −z; (viii) x+1, y, z; (ix) −x+2, −y+1, −z+1; (x) −x+2, −y, −z+1; (xi) −x+2, −y+1, −z; (xii) −x+2, −y, −z. |
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