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The structure of AgCd2GaS4, known from powder data, has been redetermined by means of single-crystal X-ray diffraction. The structure can be described as a superstructure of wurtzite. All metal atoms are in a slightly distorted tetra­hedral environment formed by the S atoms. The Ag, the Ga and two S atoms are situated on positions with m symmetry, while all other atoms are in general positions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805012341/wm6063sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805012341/wm6063Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](a-S) = 0.002 Å
  • R factor = 0.038
  • wR factor = 0.113
  • Data-to-parameter ratio = 28.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.04 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 32.57 From the CIF: _reflns_number_total 1237 Count of symmetry unique reflns 776 Completeness (_total/calc) 159.41% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 461 Fraction of Friedel pairs measured 0.594 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 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 1 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

Computing details top

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXTL (Bruker, 2004); molecular graphics: BS (Ozawa & Kang, 2004); software used to prepare material for publication: SHELXTL (Bruker, 2004).

silver dicadmium(II) gallium tetrasulfide top
Crystal data top
AgCd2GaS4F(000) = 476
Mr = 530.63Dx = 4.726 Mg m3
Orthorhombic, Pmn21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac -2Cell parameters from 838 reflections
a = 8.1395 (9) Åθ = 4.3–35.0°
b = 6.9394 (8) ŵ = 12.79 mm1
c = 6.6014 (7) ÅT = 293 K
V = 372.87 (7) Å3Prism, orange
Z = 20.05 × 0.03 × 0.03 mm
Data collection top
Bruker–Nonius X8 Apex CCD area-detector
diffractometer
1237 independent reflections
Radiation source: fine-focus sealed tube968 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.017
Detector resolution: 25 pixels mm-1θmax = 32.6°, θmin = 5.9°
φ scansh = 612
Absorption correction: multi-scan
(SADABS; Bruker, 2004)
k = 1010
Tmin = 0.550, Tmax = 0.679l = 107
3258 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.038 w = 1/[σ2(Fo2) + (0.0601P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.113(Δ/σ)max < 0.001
S = 1.08Δρmax = 3.09 e Å3
1237 reflectionsΔρmin = 1.02 e Å3
44 parametersAbsolute structure: Flack (1983), 486 Friedel pairs
1 restraintAbsolute structure parameter: 0.13 (3)
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ag0.00000.33896 (10)0.50805 (16)0.0305 (2)
Cd0.25226 (4)0.82638 (6)0.51089 (8)0.02250 (19)
Ga0.50000.32571 (10)0.50781 (19)0.01077 (18)
S10.26431 (17)0.1725 (2)0.3949 (4)0.0187 (4)
S20.00000.6778 (3)0.3619 (5)0.0197 (5)
S30.50000.6394 (3)0.3949 (5)0.0218 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ag0.0317 (4)0.0326 (4)0.0272 (4)0.0000.0000.0059 (6)
Cd0.0212 (2)0.0251 (3)0.0212 (3)0.00062 (13)0.00027 (16)0.0010 (4)
Ga0.0118 (3)0.0123 (4)0.0083 (4)0.0000.0000.0014 (5)
S10.0213 (6)0.0177 (7)0.0169 (10)0.0002 (5)0.0025 (6)0.0015 (6)
S20.0169 (8)0.0249 (10)0.0172 (11)0.0000.0000.0018 (9)
S30.0185 (9)0.0207 (10)0.0261 (14)0.0000.0000.0073 (10)
Geometric parameters (Å, º) top
Ag—S22.541 (3)Ga—S12.316 (2)
Ag—S1i2.5535 (17)Ga—S1iv2.3165 (19)
Ag—S12.5535 (17)Ga—S2ii2.338 (4)
Ag—S3ii2.558 (3)S1—Cdv2.5232 (19)
Cd—S22.4993 (16)S1—Cdvi2.538 (3)
Cd—S32.5170 (14)S2—Gavi2.338 (4)
Cd—S1iii2.5232 (19)S2—Cdi2.4993 (15)
Cd—S1ii2.538 (3)S3—Cdiv2.5170 (14)
Ga—S32.301 (3)S3—Agvi2.558 (3)
S2—Ag—S1i107.90 (7)Ga—S1—Cdv111.79 (9)
S2—Ag—S1107.90 (7)Ga—S1—Cdvi111.35 (9)
S1i—Ag—S1114.81 (10)Cdv—S1—Cdvi107.69 (8)
S2—Ag—S3ii108.95 (9)Ga—S1—Ag113.33 (9)
S1i—Ag—S3ii108.58 (8)Cdv—S1—Ag108.00 (7)
S1—Ag—S3ii108.58 (8)Cdvi—S1—Ag104.25 (9)
S2—Cd—S3109.02 (7)Gavi—S2—Cd113.43 (8)
S2—Cd—S1iii107.78 (8)Gavi—S2—Cdi113.43 (8)
S3—Cd—S1iii111.55 (8)Cd—S2—Cdi110.48 (10)
S2—Cd—S1ii110.51 (8)Gavi—S2—Ag111.72 (11)
S3—Cd—S1ii110.35 (8)Cd—S2—Ag103.44 (9)
S1iii—Cd—S1ii107.60 (7)Cdi—S2—Ag103.44 (9)
S3—Ga—S1109.26 (9)Ga—S3—Cdiv112.90 (9)
S3—Ga—S1iv109.26 (9)Ga—S3—Cd112.90 (9)
S1—Ga—S1iv111.82 (10)Cdiv—S3—Cd106.48 (9)
S3—Ga—S2ii109.48 (11)Ga—S3—Agvi112.25 (11)
S1—Ga—S2ii108.49 (9)Cdiv—S3—Agvi105.87 (9)
S1iv—Ga—S2ii108.49 (9)Cd—S3—Agvi105.87 (9)
Symmetry codes: (i) x, y, z; (ii) x+1/2, y+1, z+1/2; (iii) x, y+1, z; (iv) x+1, y, z; (v) x, y1, z; (vi) x+1/2, y+1, z1/2.
 

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