

Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989019010636/vn2150sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S2056989019010636/vn2150Isup2.hkl |
CCDC reference: 1943551
Key indicators
- Single-crystal X-ray study
- T = 150 K
- Mean
(Cd-As) = 0.001 Å
- R factor = 0.025
- wR factor = 0.049
- Data-to-parameter ratio = 69.9
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT971_ALERT_2_C Check Calcd Resid. Dens. 1.88A From Cd1 1.94 eA-3 PLAT971_ALERT_2_C Check Calcd Resid. Dens. 0.36A From Ge2 1.79 eA-3 PLAT971_ALERT_2_C Check Calcd Resid. Dens. 0.39A From Ge2 1.67 eA-3 PLAT971_ALERT_2_C Check Calcd Resid. Dens. 0.41A From Ge1 1.65 eA-3 PLAT971_ALERT_2_C Check Calcd Resid. Dens. 1.13A From Cd1 1.61 eA-3 PLAT971_ALERT_2_C Check Calcd Resid. Dens. 0.60A From Cd1 1.56 eA-3 PLAT971_ALERT_2_C Check Calcd Resid. Dens. 0.66A From Cd1 1.56 eA-3 PLAT971_ALERT_2_C Check Calcd Resid. Dens. 0.59A From Cd1 1.51 eA-3 PLAT972_ALERT_2_C Check Calcd Resid. Dens. 1.17A From As2 -1.87 eA-3 PLAT972_ALERT_2_C Check Calcd Resid. Dens. 0.32A From Cd1 -1.83 eA-3
Alert level G PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 16.76 Why ? PLAT432_ALERT_2_G Short Inter X...Y Contact Ge1 ..Ge1 3.49 Ang. y,1-x+y,-z = 11_565 Check PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 27 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 11 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing
Data collection: APEX2 (Bruker, 2012); cell refinement: SHELXTL (Sheldrick, 2008); data reduction: SAINT (Bruker, 2012); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: VESTA (Momma & Izumi, 2011); software used to prepare material for publication: publCIF (Westrip, 2010).
Cd3Ge2As4 | Dx = 6.034 Mg m−3 |
Mr = 782.06 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, R3 | Cell parameters from 20756 reflections |
Hall symbol: -R 3 | θ = 2.2–42.4° |
a = 7.3748 (13) Å | µ = 29.36 mm−1 |
c = 27.415 (5) Å | T = 150 K |
V = 1291.3 (5) Å3 | Triangular prism, black |
Z = 6 | 0.07 × 0.07 × 0.03 mm |
F(000) = 2040 |
Bruker APEXII CCD area detector diffractometer | 1702 reflections with I > 2σ(I) |
ω and φ scans | Rint = 0.062 |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | θmax = 42.4°, θmin = 2.2° |
Tmin = 0.147, Tmax = 0.414 | h = −13→13 |
20756 measured reflections | k = −13→13 |
2026 independent reflections | l = −51→51 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0102P)2 + 16.7635P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.025 | (Δ/σ)max = 0.001 |
wR(F2) = 0.049 | Δρmax = 2.00 e Å−3 |
S = 1.03 | Δρmin = −2.18 e Å−3 |
2026 reflections | Extinction correction: SHELXL2016 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
29 parameters | Extinction coefficient: 0.00068 (3) |
0 restraints |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. |
x | y | z | Uiso*/Ueq | ||
Cd1 | 0.63686 (3) | 0.64317 (3) | 0.05011 (2) | 0.01073 (5) | |
As1 | 0.49777 (4) | 0.50674 (4) | 0.14283 (2) | 0.00577 (5) | |
As2 | 1.000000 | 1.000000 | 0.15184 (2) | 0.00553 (7) | |
Ge1 | 1.000000 | 1.000000 | 0.06367 (2) | 0.00604 (8) | |
Ge2 | 0.666667 | 0.333333 | 0.00242 (2) | 0.00535 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.01246 (8) | 0.01108 (8) | 0.00932 (7) | 0.00638 (7) | −0.00329 (6) | −0.00271 (6) |
As1 | 0.00541 (9) | 0.00536 (10) | 0.00664 (9) | 0.00277 (8) | −0.00009 (7) | 0.00023 (7) |
As2 | 0.00523 (10) | 0.00523 (10) | 0.00615 (16) | 0.00261 (5) | 0.000 | 0.000 |
Ge1 | 0.00695 (11) | 0.00695 (11) | 0.00422 (16) | 0.00348 (5) | 0.000 | 0.000 |
Ge2 | 0.00442 (10) | 0.00442 (10) | 0.00722 (17) | 0.00221 (5) | 0.000 | 0.000 |
Cd1—Ge1 | 2.6810 (5) | As1—As2ii | 2.4296 (5) |
Cd1—Ge2 | 2.7352 (5) | As1—As1iii | 2.4496 (5) |
Cd1—As1 | 2.7374 (5) | As1—As1iv | 2.4496 (5) |
Cd1—Ge2i | 2.7390 (5) | As2—Ge1 | 2.4172 (8) |
Cd1—Cd1i | 3.4379 (6) | ||
Ge1—Cd1—Ge2 | 115.352 (9) | As2—Ge1—Cd1 | 97.973 (11) |
Ge1—Cd1—As1 | 103.815 (15) | As2—Ge1—Cd1vi | 97.973 (11) |
Ge2—Cd1—As1 | 107.978 (14) | Cd1—Ge1—Cd1vi | 118.108 (5) |
Ge1—Cd1—Ge2i | 117.239 (9) | As2—Ge1—Cd1vii | 97.973 (11) |
Ge2—Cd1—Ge2i | 102.189 (11) | Cd1—Ge1—Cd1vii | 118.109 (5) |
As1—Cd1—Ge2i | 110.095 (15) | Cd1vi—Ge1—Cd1vii | 118.108 (5) |
Ge1—Cd1—Cd1i | 134.854 (15) | Cd1viii—Ge2—Cd1ix | 99.051 (15) |
Ge2—Cd1—Cd1i | 51.144 (9) | Cd1viii—Ge2—Cd1 | 99.050 (14) |
As1—Cd1—Cd1i | 121.283 (16) | Cd1ix—Ge2—Cd1 | 99.050 (14) |
Ge2i—Cd1—Cd1i | 51.045 (9) | Cd1viii—Ge2—Cd1x | 88.526 (12) |
As2ii—As1—As1iii | 97.897 (17) | Cd1ix—Ge2—Cd1x | 77.810 (11) |
As2ii—As1—As1iv | 99.093 (17) | Cd1—Ge2—Cd1x | 172.207 (10) |
As1iii—As1—As1iv | 94.181 (17) | Cd1viii—Ge2—Cd1xi | 77.810 (11) |
As2ii—As1—Cd1 | 113.706 (15) | Cd1ix—Ge2—Cd1xi | 172.207 (10) |
As1iii—As1—Cd1 | 140.455 (14) | Cd1—Ge2—Cd1xi | 88.526 (11) |
As1iv—As1—Cd1 | 103.154 (16) | Cd1x—Ge2—Cd1xi | 94.898 (15) |
Ge1—As2—As1ii | 115.864 (13) | Cd1viii—Ge2—Cd1i | 172.207 (10) |
Ge1—As2—As1v | 115.864 (13) | Cd1ix—Ge2—Cd1i | 88.526 (11) |
As1ii—As2—As1v | 102.389 (15) | Cd1—Ge2—Cd1i | 77.810 (11) |
Ge1—As2—As1iv | 115.864 (13) | Cd1x—Ge2—Cd1i | 94.898 (15) |
As1ii—As2—As1iv | 102.389 (15) | Cd1xi—Ge2—Cd1i | 94.898 (15) |
As1v—As2—As1iv | 102.388 (15) |
Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x+5/3, −y+4/3, −z+1/3; (iii) y−1/3, −x+y+1/3, −z+1/3; (iv) x−y+2/3, x+1/3, −z+1/3; (v) y+2/3, −x+y+4/3, −z+1/3; (vi) −y+2, x−y+1, z; (vii) −x+y+1, −x+2, z; (viii) −x+y+1, −x+1, z; (ix) −y+1, x−y, z; (x) y, −x+y, −z; (xi) x−y+1, x, −z. |