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The title complex, poly­[bis(N-methyl­form­amide)­tetra-μ-thio­cyanatocadmium(II)­mercury(II)], [CdHg(NCS)4(C2H5NO)2]n, contains slightly distorted octahedral CdN4O2 and tetrahedral HgS4. The CdII atom is coordinated by the N atoms of four SCN groups and O atoms of two N-methyl­form­amide ligands in a cis orientation. The HgII atom is coordinated by S atoms of one independent and three symmetry-related SCN groups. The two metal atoms, viz. CdII and HgII, are connected by an —S=C=N— bridge, forming an infinite three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805015394/ci6548sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805015394/ci6548Isup2.hkl
Contains datablock I

CCDC reference: 274358

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](N-C) = 0.030 Å
  • R factor = 0.041
  • wR factor = 0.081
  • Data-to-parameter ratio = 10.6

checkCIF/PLATON results

No syntax errors found



Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.420 From the CIF: _refine_ls_abs_structure_Flack_su 0.020 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.42 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.07 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S1 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N1 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N3 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N4 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cd1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C4 PLAT731_ALERT_1_C Bond Calc 1.21(2), Rep 1.214(9) ...... 2.22 su-Rat O2 -C7 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.46(3), Rep 1.456(10) ...... 3.00 su-Rat N5 -C6 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.45(3), Rep 1.455(10) ...... 3.00 su-Rat N6 -C8 1.555 1.555 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.12 Ratio
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 26.00 From the CIF: _reflns_number_total 2129 Count of symmetry unique reflns 1978 Completeness (_total/calc) 107.63% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 151 Fraction of Friedel pairs measured 0.076 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 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 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: XSCANS (Bruker,1996); cell refinement: XSCANS; data reduction: SHELXTL (Bruker, 1997); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

poly[bis(N-methylformamide)tetra-µ-thiocyanato-cadmium(II)mercury(II)] top
Crystal data top
[CdHg(NCS)4(C2H5NO)2]F(000) = 1232
Mr = 663.45Dx = 2.282 Mg m3
Orthorhombic, Pna21Mo Kα radiation, λ = 0.71069 Å
Hall symbol: P 2c -2nCell parameters from 57 reflections
a = 16.244 (2) Åθ = 4.8–12.5°
b = 7.7670 (8) ŵ = 9.49 mm1
c = 15.3043 (19) ÅT = 293 K
V = 1930.9 (4) Å3Prism, colourless
Z = 40.18 × 0.16 × 0.13 mm
Data collection top
Bruker P4
diffractometer
1497 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.038
Graphite monochromatorθmax = 26.0°, θmin = 2.5°
ω scansh = 120
Absorption correction: ψ scan
(XSCANS; Bruker, 1996)
k = 91
Tmin = 0.191, Tmax = 0.290l = 181
2617 measured reflections3 standard reflections every 97 reflections
2129 independent reflections intensity decay: none
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.041 w = 1/[σ2(Fo2) + (0.0314P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.081(Δ/σ)max = 0.001
S = 0.97Δρmax = 0.63 e Å3
2129 reflectionsΔρmin = 0.88 e Å3
201 parametersExtinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
19 restraintsExtinction coefficient: 0.00277 (15)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack (1983), 151 Friedel pairs
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.42 (2)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Hg10.42893 (4)1.04049 (8)0.43517 (5)0.0566 (2)
Cd10.62078 (7)0.50702 (15)0.24017 (12)0.0483 (3)
S10.4467 (4)0.7344 (7)0.4881 (4)0.0852 (18)
O10.7102 (7)0.7384 (12)0.2424 (10)0.069 (3)
O20.7083 (8)0.3781 (16)0.1432 (8)0.062 (3)
N10.5378 (9)0.623 (2)0.3449 (12)0.074 (5)
N20.7044 (8)0.3802 (19)0.3457 (12)0.062 (4)
N30.5469 (10)0.652 (2)0.1335 (12)0.077 (5)
N40.5462 (9)0.258 (2)0.2328 (12)0.073 (5)
N50.7479 (10)1.016 (2)0.2332 (16)0.097 (7)
H5N0.73251.11730.21690.116*
N60.8193 (9)0.383 (2)0.0536 (10)0.080 (5)
H6N0.85980.44440.03480.096*
C10.5021 (11)0.670 (2)0.4042 (13)0.061 (6)
C20.7448 (9)0.351 (2)0.4047 (12)0.054 (5)
C30.5069 (9)0.701 (2)0.0785 (12)0.044 (4)
C40.4970 (10)0.1554 (19)0.2469 (12)0.049 (4)
C50.6911 (10)0.8875 (16)0.2323 (17)0.072 (6)
H50.63600.91500.22370.086*
C60.8331 (11)0.993 (3)0.260 (2)0.133 (10)
H6A0.86181.10070.25570.199*
H6B0.85910.90940.22320.199*
H6C0.83460.95370.31970.199*
C70.7699 (9)0.449 (2)0.1164 (12)0.061 (6)
H70.78410.55460.14060.074*
C80.8063 (13)0.213 (3)0.0165 (17)0.126 (10)
H8A0.84840.18920.02580.188*
H8B0.75340.20900.01140.188*
H8C0.80840.12840.06220.188*
S30.4535 (3)0.7702 (7)0.0056 (4)0.0620 (13)
S40.4260 (3)0.0136 (6)0.2704 (3)0.0718 (15)
S20.8042 (3)0.2952 (7)0.4873 (4)0.0742 (16)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hg10.0579 (4)0.0615 (4)0.0504 (3)0.0109 (3)0.0010 (5)0.0087 (6)
Cd10.0499 (6)0.0474 (6)0.0477 (6)0.0014 (6)0.0035 (7)0.0017 (7)
S10.128 (5)0.062 (3)0.065 (3)0.023 (3)0.039 (4)0.015 (3)
O10.065 (7)0.049 (7)0.094 (10)0.004 (6)0.018 (9)0.007 (9)
O20.059 (7)0.063 (8)0.065 (9)0.026 (7)0.012 (7)0.017 (7)
N10.068 (10)0.092 (12)0.061 (10)0.038 (9)0.001 (9)0.024 (11)
N20.057 (9)0.066 (9)0.064 (10)0.009 (8)0.012 (10)0.005 (10)
N30.077 (12)0.083 (12)0.069 (12)0.011 (10)0.010 (11)0.006 (11)
N40.082 (11)0.071 (10)0.065 (11)0.028 (9)0.005 (10)0.010 (11)
N50.109 (14)0.039 (8)0.142 (18)0.014 (11)0.046 (16)0.005 (14)
N60.073 (11)0.112 (14)0.054 (10)0.032 (10)0.017 (10)0.016 (11)
C10.068 (12)0.039 (9)0.078 (18)0.011 (9)0.001 (11)0.006 (10)
C20.040 (8)0.055 (10)0.066 (15)0.011 (8)0.001 (9)0.008 (10)
C30.033 (9)0.049 (10)0.048 (11)0.014 (8)0.014 (8)0.006 (10)
C40.073 (12)0.037 (8)0.037 (9)0.003 (8)0.004 (10)0.003 (10)
C50.053 (11)0.045 (10)0.116 (19)0.015 (9)0.004 (14)0.001 (15)
C60.132 (16)0.105 (14)0.16 (2)0.028 (14)0.024 (16)0.004 (15)
C70.049 (10)0.064 (15)0.072 (14)0.010 (11)0.003 (11)0.014 (13)
C80.114 (15)0.123 (16)0.140 (18)0.032 (13)0.033 (14)0.056 (14)
S30.052 (3)0.075 (3)0.059 (3)0.002 (2)0.006 (3)0.005 (3)
S40.092 (4)0.079 (3)0.044 (3)0.029 (3)0.007 (3)0.006 (3)
S20.051 (3)0.103 (4)0.069 (3)0.026 (3)0.010 (3)0.032 (3)
Geometric parameters (Å, º) top
Hg1—S2i2.524 (4)N5—H5N0.86
Hg1—S12.528 (5)N6—C71.352 (10)
Hg1—S4ii2.531 (5)N6—C81.455 (10)
Hg1—S3iii2.576 (5)N6—H6N0.86
Cd1—N12.281 (16)C2—S21.649 (17)
Cd1—O22.286 (12)C3—S31.643 (19)
Cd1—N42.286 (15)C4—S41.635 (17)
Cd1—O12.311 (10)C5—H50.93
Cd1—N32.316 (18)C6—H6A0.96
Cd1—N22.328 (16)C6—H6B0.96
S1—C11.646 (19)C6—H6C0.96
O1—C51.208 (9)C7—H70.93
O2—C71.214 (9)C8—H8A0.96
N1—C11.14 (2)C8—H8B0.96
N2—C21.14 (2)C8—H8C0.96
N3—C31.13 (2)S3—Hg1iv2.576 (5)
N4—C41.149 (18)S4—Hg1v2.531 (5)
N5—C51.360 (10)S2—Hg1vi2.524 (4)
N5—C61.456 (10)
S2i—Hg1—S1117.8 (2)C6—N5—H5N118.1
S2i—Hg1—S4ii110.0 (2)C7—N6—C8122.2 (17)
S1—Hg1—S4ii104.11 (19)C7—N6—H6N118.9
S2i—Hg1—S3iii101.26 (16)C8—N6—H6N118.9
S1—Hg1—S3iii109.8 (2)N1—C1—S1177.5 (18)
S4ii—Hg1—S3iii114.33 (17)N2—C2—S2176.1 (18)
N1—Cd1—O2175.7 (6)N3—C3—S3176.5 (16)
N1—Cd1—N493.3 (6)N4—C4—S4177.7 (18)
O2—Cd1—N485.8 (5)O1—C5—N5122.0 (15)
N1—Cd1—O193.0 (5)O1—C5—H5119.0
O2—Cd1—O187.7 (4)N5—C5—H5119.0
N4—Cd1—O1172.9 (5)N5—C6—H6A109.5
N1—Cd1—N389.8 (5)N5—C6—H6B109.5
O2—Cd1—N394.4 (6)H6A—C6—H6B109.5
N4—Cd1—N395.8 (6)N5—C6—H6C109.5
O1—Cd1—N387.6 (5)H6A—C6—H6C109.5
N1—Cd1—N291.4 (6)H6B—C6—H6C109.5
O2—Cd1—N284.4 (4)O2—C7—N6124.0 (17)
N4—Cd1—N289.1 (6)O2—C7—H7118.0
O1—Cd1—N287.3 (5)N6—C7—H7118.0
N3—Cd1—N2174.8 (6)N6—C8—H8A109.5
C1—S1—Hg195.6 (7)N6—C8—H8B109.5
C5—O1—Cd1125.6 (11)H8A—C8—H8B109.5
C7—O2—Cd1122.3 (11)N6—C8—H8C109.5
C1—N1—Cd1171.5 (16)H8A—C8—H8C109.5
C2—N2—Cd1165.9 (15)H8B—C8—H8C109.5
C3—N3—Cd1170.6 (17)C3—S3—Hg1iv94.1 (5)
C4—N4—Cd1161.2 (16)C4—S4—Hg1v98.7 (6)
C5—N5—C6123.8 (16)C2—S2—Hg1vi95.4 (6)
C5—N5—H5N118.1
S2i—Hg1—S1—C1154.3 (6)O2—Cd1—N2—C2133 (6)
S4ii—Hg1—S1—C132.3 (7)N4—Cd1—N2—C2141 (6)
S3iii—Hg1—S1—C190.6 (7)O1—Cd1—N2—C245 (6)
N1—Cd1—O1—C554 (2)N1—Cd1—N4—C42 (5)
O2—Cd1—O1—C5130 (2)O2—Cd1—N4—C4174 (5)
N3—Cd1—O1—C535 (2)N3—Cd1—N4—C492 (5)
N2—Cd1—O1—C5146 (2)N2—Cd1—N4—C489 (5)
O1—Cd1—O2—C72.3 (16)Cd1—O1—C5—N5178.9 (19)
N3—Cd1—O2—C785.1 (16)C6—N5—C5—O111 (5)
N2—Cd1—O2—C789.8 (16)Cd1—O2—C7—N6174.0 (15)
N1—Cd1—N2—C248 (6)C8—N6—C7—O25 (3)
Symmetry codes: (i) x1/2, y+3/2, z; (ii) x, y+1, z; (iii) x+1, y+2, z+1/2; (iv) x+1, y+2, z1/2; (v) x, y1, z; (vi) x+1/2, y+3/2, z.
 

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