Bis­[μ-N,N-bis(2-hydroxy­ethyl)­di­thio­carbamato]-1:2κ³S,S′:S′;2:1κ³S,S′:S′-bis{[N,N-bis(2-hydroxy­ethyl)­di­thio­carbamato-κ²S,S′]­cadmium(II)}

The dinuclear title compound, [Cd₂(C₅H₁₀NO₂S₂)₄], is disposed about a centre of inversion and features both bidentate bridging and chelating di­thio­carbamate ligands. A three-dimensional network structure arises as a result of substantial hydrogen-bonding interactions.

Key indicators

• Single-crystal X-ray study
• T = 223 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.041
• wR factor = 0.100
• Data-to-parameter ratio = 25.3

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd     -   S1      ..       6.00 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd     -   S4      ..       9.66 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd     -   S4_a    ..       5.74 su

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 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
   3 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
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: PATTY in DIRDIF92 (Beurskens et al., 1992); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Bis[µ-N,N-bis(2-hydroxyethyl)dithiocarbamato]- 1:2κ³S,S':S';2:1κ³S,S':S'-bis{[N,N-bis(2- hydroxyethyl)dithiocarbamato-κ²S,S']cadmium(II)}

Crystal data

[Cd2(C5H10NO2S2)4]	F(000) = 952
Mr = 945.84	Dx = 1.858 Mg m^−3
Monoclinic, P21/c	Melting point = 155–156 K
Hall symbol: -P 2ybc	Mo Kα radiation, λ = 0.71069 Å
a = 8.1588 (10) Å	Cell parameters from 946 reflections
b = 8.304 (1) Å	θ = 2.6–29.9°
c = 25.008 (3) Å	µ = 1.80 mm^−1
β = 93.956 (2)°	T = 223 K
V = 1690.3 (4) Å^3	Plate, colourless
Z = 2	0.34 × 0.23 × 0.07 mm

Data collection

Bruker AXS SMART CCD diffractometer	4909 independent reflections
Radiation source: fine-focus sealed tube	4665 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.029
ω scans	θmax = 30.0°, θmin = 1.6°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −11→10
Tmin = 0.630, Tmax = 0.882	k = −9→11
13581 measured reflections	l = −33→34

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.041	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.100	H-atom parameters constrained
S = 1.33	w = 1/[σ^2(Fo^2) + (0.0385P)^2 + 1.1441P] where P = (Fo^2 + 2Fc^2)/3
4909 reflections	(Δ/σ)max < 0.001
194 parameters	Δρmax = 0.52 e Å^−3
0 restraints	Δρmin = −1.13 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cd	0.20786 (3)	0.05332 (3)	0.018287 (9)	0.02444 (8)
S1	0.49548 (9)	0.13491 (11)	0.05704 (3)	0.02552 (16)
S2	0.22753 (9)	0.02723 (10)	0.12370 (3)	0.02613 (16)
S3	0.16315 (9)	0.23105 (10)	−0.06664 (3)	0.02558 (16)
S4	−0.08999 (9)	0.22240 (9)	0.01379 (3)	0.02221 (15)
O1	0.8359 (3)	0.0293 (3)	0.20170 (9)	0.0299 (5)
H1	0.7846	−0.0558	0.1956	0.045*
O2	0.3093 (3)	0.2348 (3)	0.28964 (9)	0.0311 (5)
H2	0.2269	0.1776	0.2925	0.047*
O3	0.0389 (3)	0.4477 (3)	−0.20992 (10)	0.0342 (6)
H3	−0.0137	0.4614	−0.2392	0.051*
O4	−0.4345 (3)	0.4186 (4)	−0.13749 (11)	0.0393 (6)
H4	−0.5059	0.3597	−0.1525	0.059*
N1	0.5101 (3)	0.1538 (3)	0.16342 (10)	0.0216 (5)
N2	−0.1088 (3)	0.4077 (3)	−0.07434 (10)	0.0212 (5)
C1	0.4196 (3)	0.1095 (3)	0.11942 (11)	0.0189 (5)
C2	0.6653 (4)	0.2434 (4)	0.16103 (12)	0.0238 (6)
H2A	0.6829	0.3094	0.1934	0.029*
H2B	0.6565	0.3160	0.1301	0.029*
C3	0.8125 (4)	0.1334 (4)	0.15649 (13)	0.0254 (6)
H3A	0.7961	0.0685	0.1238	0.031*
H3B	0.9113	0.1990	0.1535	0.031*
C4	0.4536 (4)	0.1242 (4)	0.21711 (11)	0.0233 (6)
H4A	0.5491	0.1189	0.2431	0.028*
H4B	0.3976	0.0198	0.2173	0.028*
C5	0.3377 (4)	0.2543 (4)	0.23415 (12)	0.0265 (6)
H5A	0.3856	0.3606	0.2284	0.032*
H5B	0.2332	0.2473	0.2124	0.032*
C6	−0.0213 (3)	0.2975 (3)	−0.04635 (11)	0.0178 (5)
C7	−0.0426 (4)	0.4817 (4)	−0.12164 (12)	0.0247 (6)
H7A	0.0752	0.5007	−0.1140	0.030*
H7B	−0.0954	0.5866	−0.1280	0.030*
C8	−0.0671 (4)	0.3813 (4)	−0.17219 (12)	0.0282 (6)
H8A	−0.0386	0.2686	−0.1646	0.034*
H8B	−0.1819	0.3864	−0.1865	0.034*
C9	−0.2673 (4)	0.4697 (4)	−0.05719 (14)	0.0271 (6)
H9A	−0.2767	0.5840	−0.0667	0.032*
H9B	−0.2668	0.4616	−0.0181	0.032*
C10	−0.4170 (4)	0.3815 (5)	−0.08195 (15)	0.0323 (7)
H10A	−0.4032	0.2651	−0.0769	0.039*
H10B	−0.5154	0.4152	−0.0646	0.039*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd	0.02407 (12)	0.02433 (12)	0.02371 (12)	−0.00197 (8)	−0.00717 (8)	0.00169 (8)
S1	0.0187 (3)	0.0397 (4)	0.0184 (3)	−0.0002 (3)	0.0028 (3)	−0.0002 (3)
S2	0.0193 (3)	0.0349 (4)	0.0242 (4)	−0.0074 (3)	0.0015 (3)	−0.0029 (3)
S3	0.0189 (3)	0.0333 (4)	0.0249 (3)	0.0046 (3)	0.0041 (3)	0.0064 (3)
S4	0.0267 (3)	0.0233 (3)	0.0168 (3)	−0.0038 (3)	0.0029 (3)	−0.0014 (3)
O1	0.0281 (12)	0.0337 (13)	0.0268 (11)	−0.0025 (9)	−0.0056 (9)	0.0050 (9)
O2	0.0285 (11)	0.0459 (15)	0.0192 (10)	0.0024 (10)	0.0040 (9)	−0.0064 (10)
O3	0.0272 (12)	0.0539 (16)	0.0217 (11)	−0.0011 (11)	0.0018 (9)	0.0066 (11)
O4	0.0283 (13)	0.0487 (16)	0.0394 (14)	−0.0051 (11)	−0.0076 (11)	0.0002 (12)
N1	0.0166 (11)	0.0275 (12)	0.0206 (11)	−0.0005 (9)	0.0010 (9)	−0.0039 (10)
N2	0.0206 (11)	0.0206 (11)	0.0224 (12)	0.0004 (9)	0.0003 (9)	0.0006 (9)
C1	0.0172 (12)	0.0204 (13)	0.0192 (12)	0.0032 (10)	0.0019 (10)	−0.0037 (10)
C2	0.0200 (13)	0.0248 (14)	0.0264 (14)	−0.0042 (11)	0.0000 (11)	−0.0024 (11)
C3	0.0193 (13)	0.0309 (16)	0.0265 (14)	0.0001 (11)	0.0042 (11)	0.0038 (12)
C4	0.0216 (13)	0.0299 (15)	0.0179 (12)	0.0028 (11)	−0.0013 (10)	−0.0016 (11)
C5	0.0289 (15)	0.0302 (16)	0.0205 (14)	0.0031 (12)	0.0030 (11)	−0.0035 (12)
C6	0.0188 (12)	0.0191 (12)	0.0154 (11)	−0.0015 (10)	0.0010 (9)	−0.0006 (9)
C7	0.0292 (15)	0.0218 (14)	0.0230 (14)	0.0004 (11)	0.0015 (11)	0.0053 (11)
C8	0.0264 (15)	0.0370 (18)	0.0212 (14)	−0.0052 (13)	0.0007 (11)	0.0000 (12)
C9	0.0241 (14)	0.0262 (15)	0.0311 (16)	0.0077 (12)	0.0040 (12)	−0.0039 (12)
C10	0.0215 (14)	0.0350 (18)	0.0405 (19)	0.0035 (13)	0.0023 (13)	0.0015 (14)

Geometric parameters (Å, º)

Cd—S1	2.5673 (8)	N2—C7	1.468 (4)
Cd—S2	2.6389 (9)	N2—C9	1.483 (4)
Cd—S3	2.5915 (8)	C2—C3	1.519 (4)
Cd—S4	2.8021 (9)	C2—H2A	0.9800
Cd—S4^i	2.5892 (8)	C2—H2B	0.9800
S1—C1	1.730 (3)	C3—H3A	0.9800
S2—C1	1.720 (3)	C3—H3B	0.9800
S3—C6	1.712 (3)	C4—C5	1.517 (4)
S4—C6	1.756 (3)	C4—H4A	0.9800
S4—Cd^i	2.5892 (8)	C4—H4B	0.9800
O1—C3	1.426 (4)	C5—H5A	0.9800
O1—H1	0.8300	C5—H5B	0.9800
O2—C5	1.432 (4)	C7—C8	1.516 (4)
O2—H2	0.8300	C7—H7A	0.9800
O3—C8	1.434 (4)	C7—H7B	0.9800
O3—H3	0.8300	C8—H8A	0.9800
O4—C10	1.420 (4)	C8—H8B	0.9800
O4—H4	0.8300	C9—C10	1.519 (5)
N1—C1	1.334 (4)	C9—H9A	0.9800
N1—C4	1.470 (4)	C9—H9B	0.9800
N1—C2	1.474 (4)	C10—H10A	0.9800
N2—C6	1.330 (4)	C10—H10B	0.9800
S1—Cd—S2	69.73 (2)	H3A—C3—H3B	108.0
S1—Cd—S3	103.44 (3)	N1—C4—C5	112.2 (3)
S1—Cd—S4	130.58 (3)	N1—C4—H4A	109.2
S1—Cd—S4^i	131.35 (3)	C5—C4—H4A	109.2
S2—Cd—S3	149.42 (3)	N1—C4—H4B	109.2
S2—Cd—S4	94.24 (2)	C5—C4—H4B	109.2
S2—Cd—S4^i	103.45 (2)	H4A—C4—H4B	107.9
S3—Cd—S4	66.99 (2)	O2—C5—C4	109.7 (3)
S3—Cd—S4^i	102.79 (3)	O2—C5—H5A	109.7
S4—Cd—S4^i	97.36 (2)	C4—C5—H5A	109.7
Cd—S1—C1	86.20 (10)	O2—C5—H5B	109.7
Cd—S2—C1	84.15 (10)	C4—C5—H5B	109.7
Cd—S3—C6	91.01 (10)	H5A—C5—H5B	108.2
Cd—S4—C6	83.40 (10)	S3—C6—S4	118.58 (16)
Cd^i—S4—C6	100.52 (9)	S3—C6—N2	121.1 (2)
Cd—S4—Cd^i	82.64 (2)	S4—C6—N2	120.3 (2)
C3—O1—H1	109.5	N2—C7—C8	114.1 (3)
C5—O2—H2	109.5	N2—C7—H7A	108.7
C8—O3—H3	109.5	C8—C7—H7A	108.7
C10—O4—H4	109.5	N2—C7—H7B	108.7
C1—N1—C2	122.3 (2)	C8—C7—H7B	108.7
C1—N1—C4	121.1 (2)	H7A—C7—H7B	107.6
C4—N1—C2	116.5 (2)	O3—C8—C7	106.7 (3)
C6—N2—C7	119.9 (2)	O3—C8—H8A	110.4
C6—N2—C9	122.3 (3)	C7—C8—H8A	110.4
C7—N2—C9	117.7 (2)	O3—C8—H8B	110.4
S1—C1—S2	119.25 (16)	C7—C8—H8B	110.4
S1—C1—N1	119.9 (2)	H8A—C8—H8B	108.6
S2—C1—N1	120.9 (2)	N2—C9—C10	114.0 (3)
N1—C2—C3	112.7 (3)	N2—C9—H9A	108.7
N1—C2—H2A	109.1	C10—C9—H9A	108.7
C3—C2—H2A	109.1	N2—C9—H9B	108.7
N1—C2—H2B	109.1	C10—C9—H9B	108.7
C3—C2—H2B	109.1	H9A—C9—H9B	107.6
H2A—C2—H2B	107.8	O4—C10—C9	108.5 (3)
O1—C3—C2	111.7 (2)	O4—C10—H10A	110.0
O1—C3—H3A	109.3	C9—C10—H10A	110.0
C2—C3—H3A	109.3	O4—C10—H10B	110.0
O1—C3—H3B	109.3	C9—C10—H10B	110.0
C2—C3—H3B	109.3	H10A—C10—H10B	108.4

Symmetry code: (i) −x, −y, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O2^ii	0.83	1.95	2.732 (4)	158
O2—H2···O3^iii	0.83	1.85	2.677 (4)	173
O3—H3···O1^iv	0.83	1.86	2.676 (3)	169
O4—H4···O2^iv	0.83	2.16	2.964 (4)	162

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