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The crystal structure of the title compound, [Cd(C2H3N4S)2]n, consists of octa­hedrally coordinated Cd atoms that are linked by the anionic ligands into a layer structure. The Cd atom lies on a special position of site symmetry \overline{1}.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680604699X/xu2163sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680604699X/xu2163Isup2.hkl
Contains datablock I

CCDC reference: 630529

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](N-C) = 0.005 Å
  • R factor = 0.029
  • wR factor = 0.078
  • Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found



Alert level B ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75 Tmin and Tmax reported: 0.353 0.738 Tmin(prime) and Tmax expected: 0.643 0.724 RR(prime) = 0.539 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.53
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.15 Ratio
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: RAPID-AUTO (Rigaku, 2004); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2006).

Poly[bis(µ-1-methyl-1,2,3,4-tetrazol-5-ylthiolato)cadmium(II)] top
Crystal data top
[Cd(C2H3N4S)2]F(000) = 332
Mr = 342.69Dx = 2.376 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 4122 reflections
a = 11.431 (2) Åθ = 3.1–27.5°
b = 5.395 (1) ŵ = 2.69 mm1
c = 7.771 (2) ÅT = 295 K
β = 92.00 (3)°Block, colorless
V = 478.95 (17) Å30.16 × 0.14 × 0.12 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID IP
diffractometer
1082 independent reflections
Radiation source: fine-focus sealed tube991 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.059
ω scansθmax = 27.5°, θmin = 3.1°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1414
Tmin = 0.353, Tmax = 0.738k = 76
4300 measured reflectionsl = 910
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)] = 0.029Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.078H-atom parameters constrained
S = 1.09 w = 1/[σ2(Fo2) + (0.0399P)2 + 0.0392P]
where P = (Fo2 + 2Fc2)/3
1082 reflections(Δ/σ)max = 0.001
71 parametersΔρmax = 0.60 e Å3
0 restraintsΔρmin = 0.92 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.50000.50000.50000.01851 (15)
S10.60509 (5)0.71020 (11)0.23686 (8)0.01948 (18)
N10.66177 (18)0.2888 (4)0.0520 (3)0.0200 (5)
N20.7629 (2)0.1886 (4)0.0045 (3)0.0253 (5)
N30.85182 (19)0.3246 (4)0.0416 (3)0.0255 (5)
N40.8086 (3)0.5168 (3)0.1288 (4)0.0182 (6)
C10.6914 (3)0.4953 (3)0.1363 (4)0.0160 (6)
C20.8868 (2)0.6955 (5)0.2135 (4)0.0287 (6)
H2A0.84700.85100.22460.043*
H2B0.95480.71810.14610.043*
H2C0.91030.63510.32570.043*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0183 (2)0.0209 (2)0.0165 (2)0.00060 (7)0.00263 (13)0.00034 (7)
S10.0230 (3)0.0200 (4)0.0158 (3)0.0054 (2)0.0068 (2)0.0039 (2)
N10.0181 (11)0.0210 (11)0.0209 (12)0.0003 (8)0.0012 (8)0.0018 (8)
N20.0231 (12)0.0266 (12)0.0266 (13)0.0011 (9)0.0062 (9)0.0075 (9)
N30.0214 (12)0.0276 (12)0.0280 (13)0.0023 (8)0.0067 (10)0.0061 (9)
N40.0162 (13)0.0225 (14)0.0159 (14)0.0012 (7)0.0031 (10)0.0013 (7)
C10.0159 (15)0.0194 (17)0.0129 (17)0.0006 (7)0.0029 (12)0.0040 (7)
C20.0225 (14)0.0304 (16)0.0330 (17)0.0081 (10)0.0008 (12)0.0050 (11)
Geometric parameters (Å, º) top
Cd1—N1i2.441 (2)N1—N21.363 (3)
Cd1—N1ii2.441 (2)N1—Cd1iii2.441 (2)
Cd1—S12.6612 (9)N2—N31.294 (3)
Cd1—S1iii2.6685 (8)N3—N41.342 (3)
Cd1—S1iv2.6612 (9)N4—C11.349 (4)
Cd1—S1v2.6685 (8)N4—C21.456 (3)
S1—C11.727 (3)C2—H2A0.9600
S1—Cd1i2.6685 (8)C2—H2B0.9600
N1—C11.330 (3)C2—H2C0.9600
N1ii—Cd1—N1i180.0C1—N1—N2106.7 (2)
N1ii—Cd1—S1iv87.73 (5)C1—N1—Cd1iii142.6 (2)
N1i—Cd1—S1iv92.27 (5)N2—N1—Cd1iii109.85 (15)
N1ii—Cd1—S192.27 (5)N3—N2—N1110.6 (2)
N1i—Cd1—S187.73 (5)N2—N3—N4106.2 (2)
S1iv—Cd1—S1180.0N3—N4—C1109.8 (2)
N1ii—Cd1—S1iii93.46 (5)N3—N4—C2120.6 (3)
N1i—Cd1—S1iii86.54 (5)C1—N4—C2129.3 (3)
S1iv—Cd1—S1iii94.35 (2)N1—C1—N4106.7 (2)
S1—Cd1—S1iii85.65 (2)N1—C1—S1130.2 (2)
N1ii—Cd1—S1v86.54 (5)N4—C1—S1123.10 (19)
N1i—Cd1—S1v93.46 (5)N4—C2—H2A109.5
S1iv—Cd1—S1v85.65 (2)N4—C2—H2B109.5
S1—Cd1—S1v94.35 (2)H2A—C2—H2B109.5
S1iii—Cd1—S1v180.0N4—C2—H2C109.5
C1—S1—Cd1110.00 (9)H2A—C2—H2C109.5
C1—S1—Cd1i109.37 (11)H2B—C2—H2C109.5
Cd1—S1—Cd1i125.12 (3)
N1ii—Cd1—S1—C130.55 (13)N2—N1—C1—N40.2 (3)
N1i—Cd1—S1—C1149.45 (13)Cd1iii—N1—C1—N4167.5 (2)
S1iii—Cd1—S1—C162.75 (11)N2—N1—C1—S1179.1 (2)
S1v—Cd1—S1—C1117.25 (11)Cd1iii—N1—C1—S113.6 (5)
N1ii—Cd1—S1—Cd1i163.99 (5)N3—N4—C1—N10.4 (3)
N1i—Cd1—S1—Cd1i16.01 (5)C2—N4—C1—N1173.6 (3)
S1iii—Cd1—S1—Cd1i70.68 (4)N3—N4—C1—S1179.4 (2)
S1v—Cd1—S1—Cd1i109.32 (4)C2—N4—C1—S17.4 (5)
C1—N1—N2—N30.0 (3)Cd1—S1—C1—N164.1 (3)
Cd1iii—N1—N2—N3171.82 (17)Cd1i—S1—C1—N176.9 (3)
N1—N2—N3—N40.2 (3)Cd1—S1—C1—N4117.1 (2)
N2—N3—N4—C10.4 (3)Cd1i—S1—C1—N4101.9 (3)
N2—N3—N4—C2174.3 (3)
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x, y+1/2, z+1/2; (iii) x+1, y1/2, z+1/2; (iv) x+1, y+1, z+1; (v) x, y+3/2, z+1/2.
 

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