catena-Poly[[aqua­(1H-imidazole-κN)cadmium(II)]-μ-thio­diacetato-κ⁴O,S,O′:O′′]

In the title complex, [Cd(C₄H₄O₄S)(C₃H₄N₂)(H₂O)]_n, the Cd^II atom is surrounded by one imidazole ligand, one water mol­ecule and two thio­diacetate dianions in a distorted octa­hedral CdNO₄S coordination. Each thio­diacetate dianion coordinates to two independent Cd atoms, one as a tridentate chelate, the other in a monodentate fashion through a carboxyl­ate O atom. The thio­diacetate dianions bridge neighbouring Cd^II atoms, forming zigzag polymeric chains.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.019
• wR factor = 0.046
• Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.02
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4

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           27.50
           From the CIF: _reflns_number_total               2388
           Count of symmetry unique reflns         1344
           Completeness (_total/calc)            177.68%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1044
           Fraction of Friedel pairs measured     0.777
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

catena-Poly[[aqua(1H-imidazole-κN)cadmium(II)]- µ-thiodiacetato-κ⁴O,S,O':O'']

Crystal data

[Cd(C4H4O4S)(C3H4N2)(H2O)]	F(000) = 680
Mr = 346.63	Dx = 2.098 Mg m^−3
Orthorhombic, Pca21	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2ac	Cell parameters from 10095 reflections
a = 14.928 (5) Å	θ = 3.4–27.5°
b = 8.326 (3) Å	µ = 2.19 mm^−1
c = 8.830 (3) Å	T = 295 K
V = 1097.5 (7) Å^3	Needle, colorless
Z = 4	0.26 × 0.11 × 0.08 mm

Data collection

Rigaku R-AXIS RAPID diffractometer	2388 independent reflections
Radiation source: fine-focus sealed tube	2329 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.026
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.6°
ω scans	h = −19→19
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −10→10
Tmin = 0.554, Tmax = 0.821	l = −10→11
10262 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.019	H-atom parameters constrained
wR(F^2) = 0.046	w = 1/[σ^2(Fo^2) + (0.0288P)^2 + 0.1379P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.001
2388 reflections	Δρmax = 0.38 e Å^−3
145 parameters	Δρmin = −0.71 e Å^−3
1 restraint	Absolute structure: Flack (1983), 1050 Friedel Pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.02 (2)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Cd	0.558958 (9)	0.597369 (16)	0.23489 (3)	0.02627 (6)
S	0.65791 (4)	0.82958 (8)	0.39762 (7)	0.03070 (13)
N1	0.66075 (15)	0.3990 (2)	0.2149 (4)	0.0341 (6)
N2	0.78184 (18)	0.2555 (3)	0.2213 (5)	0.0638 (8)
H2	0.8351	0.2253	0.2452	0.077*
O1	0.53520 (16)	0.5548 (3)	0.4954 (2)	0.0397 (5)
O2	0.56445 (11)	0.5670 (2)	0.7363 (6)	0.0387 (4)
O3	0.46842 (12)	0.8113 (2)	0.2551 (3)	0.0387 (5)
O4	0.41193 (16)	1.0127 (3)	0.3805 (3)	0.0564 (6)
O5	0.61655 (12)	0.6993 (2)	0.01110 (19)	0.0326 (4)
H5A	0.6050	0.7953	−0.0046	0.039*
H5B	0.6034	0.6536	−0.0829	0.039*
C1	0.57857 (17)	0.6085 (3)	0.6028 (3)	0.0262 (5)
C2	0.65311 (18)	0.7310 (3)	0.5794 (3)	0.0352 (6)
H2A	0.7099	0.6773	0.5960	0.042*
H2B	0.6472	0.8130	0.6567	0.042*
C3	0.56653 (18)	0.9717 (4)	0.4118 (5)	0.0438 (7)
H3A	0.5572	0.9943	0.5184	0.053*
H3B	0.5859	1.0711	0.3647	0.053*
C4	0.47584 (18)	0.9271 (3)	0.3434 (3)	0.0302 (5)
C5	0.7405 (2)	0.3862 (4)	0.2720 (5)	0.0558 (11)
H5	0.7655	0.4591	0.3397	0.067*
C6	0.7266 (2)	0.1792 (4)	0.1269 (5)	0.0578 (9)
H6	0.7371	0.0834	0.0757	0.069*
C7	0.6518 (2)	0.2713 (4)	0.1216 (4)	0.0535 (9)
H7	0.6017	0.2498	0.0623	0.064*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd	0.02757 (8)	0.02747 (8)	0.02378 (9)	0.00091 (5)	0.00288 (9)	−0.00103 (10)
S	0.0275 (3)	0.0369 (3)	0.0277 (3)	−0.0094 (2)	0.0012 (2)	0.0037 (3)
N1	0.0320 (10)	0.0346 (10)	0.0356 (19)	0.0063 (7)	0.0000 (11)	0.0023 (10)
N2	0.0451 (13)	0.0713 (17)	0.0750 (19)	0.0302 (12)	−0.0097 (18)	−0.005 (2)
O1	0.0409 (10)	0.0532 (11)	0.0249 (10)	−0.0232 (10)	−0.0009 (8)	−0.0018 (9)
O2	0.0446 (9)	0.0475 (9)	0.0240 (8)	−0.0144 (7)	0.0022 (13)	0.005 (2)
O3	0.0320 (8)	0.0373 (9)	0.0467 (14)	0.0051 (7)	−0.0082 (9)	−0.0125 (10)
O4	0.0477 (12)	0.0436 (12)	0.0778 (17)	0.0113 (10)	−0.0022 (12)	−0.0206 (12)
O5	0.0435 (10)	0.0307 (9)	0.0237 (8)	−0.0029 (8)	−0.0012 (8)	0.0034 (7)
C1	0.0256 (11)	0.0298 (12)	0.0233 (13)	−0.0043 (8)	0.0014 (9)	−0.0010 (8)
C2	0.0326 (12)	0.0465 (14)	0.0264 (12)	−0.0148 (11)	−0.0027 (10)	0.0056 (12)
C3	0.0451 (16)	0.0324 (14)	0.0539 (19)	−0.0019 (11)	−0.0073 (14)	−0.0101 (14)
C4	0.0337 (13)	0.0207 (10)	0.0362 (14)	−0.0002 (10)	0.0017 (11)	0.0051 (9)
C5	0.0384 (16)	0.0572 (18)	0.072 (3)	0.0107 (12)	−0.0172 (15)	−0.0155 (15)
C6	0.054 (2)	0.0544 (19)	0.065 (2)	0.0211 (16)	−0.0017 (17)	−0.0144 (17)
C7	0.0418 (16)	0.0530 (18)	0.066 (2)	0.0124 (13)	−0.0138 (15)	−0.0223 (17)

Geometric parameters (Å, º)

Cd—O1	2.354 (2)	N1—C5	1.297 (4)
Cd—O2^i	2.2950 (17)	N1—C7	1.352 (4)
Cd—O3	2.2433 (19)	N2—C5	1.329 (4)
Cd—O5	2.3161 (18)	N2—C6	1.333 (5)
Cd—N1	2.251 (2)	N2—H2	0.8600
Cd—S	2.8258 (8)	C1—C2	1.524 (3)
O2—Cd^ii	2.2950 (17)	C2—H2A	0.9700
O1—C1	1.232 (3)	C2—H2B	0.9700
O2—C1	1.247 (6)	C3—C4	1.528 (4)
O3—C4	1.245 (3)	C3—H3A	0.9700
O4—C4	1.235 (4)	C3—H3B	0.9700
O5—H5A	0.8292	C5—H5	0.9300
O5—H5B	0.9339	C6—C7	1.354 (4)
S—C2	1.804 (3)	C6—H6	0.9300
S—C3	1.810 (3)	C7—H7	0.9300
O1—Cd—O3	87.20 (9)	H5A—O5—H5B	101.6
O1—Cd—O5	160.85 (7)	O1—C1—O2	122.6 (2)
O2^i—Cd—O1	77.52 (15)	O1—C1—C2	121.5 (2)
O2^i—Cd—O5	121.42 (15)	O2—C1—C2	115.9 (2)
O3—Cd—O2^i	89.39 (7)	C1—C2—S	117.02 (19)
O3—Cd—O5	90.02 (8)	C1—C2—H2A	108.0
O1—Cd—N1	93.89 (11)	S—C2—H2A	108.0
O3—Cd—N1	174.58 (7)	C1—C2—H2B	108.0
O5—Cd—N1	87.21 (10)	S—C2—H2B	108.0
O1—Cd—S	71.63 (5)	H2A—C2—H2B	107.3
O2^i—Cd—S	145.57 (12)	C4—C3—S	118.8 (2)
O3—Cd—S	74.41 (5)	C4—C3—H3A	107.6
O5—Cd—S	89.37 (5)	S—C3—H3A	107.6
N1—Cd—O2^i	96.02 (8)	C4—C3—H3B	107.6
S—Cd—N1	100.89 (7)	S—C3—H3B	107.6
C2—S—C3	101.89 (16)	H3A—C3—H3B	107.0
C2—S—Cd	96.91 (9)	O4—C4—O3	123.0 (3)
C3—S—Cd	95.07 (10)	O4—C4—C3	116.1 (3)
C5—N1—C7	105.2 (2)	O3—C4—C3	121.0 (2)
C5—N1—Cd	130.5 (2)	N1—C5—N2	111.3 (3)
C7—N1—Cd	123.9 (2)	N1—C5—H5	124.4
C5—N2—C6	108.3 (3)	N2—C5—H5	124.4
C5—N2—H2	125.9	N2—C6—C7	105.2 (3)
C6—N2—H2	125.9	N2—C6—H6	127.4
C1—O1—Cd	128.20 (17)	C7—C6—H6	127.4
C1—O2—Cd^ii	107.2 (3)	C6—C7—N1	110.1 (3)
C4—O3—Cd	127.66 (17)	C6—C7—H7	125.0
Cd—O5—H5A	114.8	N1—C7—H7	125.0
Cd—O5—H5B	122.1

Symmetry codes: (i) −x+1, −y+1, z−1/2; (ii) −x+1, −y+1, z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2···O3^iii	0.86	2.02	2.856 (3)	165
N2—H2···O4^iii	0.86	2.58	3.276 (4)	138
O5—H5A···O4^iv	0.83	1.91	2.695 (3)	157
O5—H5B···O2^v	0.93	1.85	2.776 (5)	174

Symmetry codes: (iii) x+1/2, −y+1, z; (iv) −x+1, −y+2, z−1/2; (v) x, y, z−1.