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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804025395/ng6052sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804025395/ng6052Isup2.hkl
Contains datablock I

CCDC reference: 255426

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

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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

Computing details top

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)} top
Crystal data top
[Cd2(C5H10NO2S2)4]F(000) = 952
Mr = 945.84Dx = 1.858 Mg m3
Monoclinic, P21/cMelting point = 155–156 K
Hall symbol: -P 2ybcMo Kα radiation, λ = 0.71069 Å
a = 8.1588 (10) ÅCell parameters from 946 reflections
b = 8.304 (1) Åθ = 2.6–29.9°
c = 25.008 (3) ŵ = 1.80 mm1
β = 93.956 (2)°T = 223 K
V = 1690.3 (4) Å3Plate, colourless
Z = 20.34 × 0.23 × 0.07 mm
Data collection top
Bruker AXS SMART CCD
diffractometer
4909 independent reflections
Radiation source: fine-focus sealed tube4665 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
ω scansθmax = 30.0°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1110
Tmin = 0.630, Tmax = 0.882k = 911
13581 measured reflectionsl = 3334
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)] = 0.041Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.100H-atom parameters constrained
S = 1.33 w = 1/[σ2(Fo2) + (0.0385P)2 + 1.1441P]
where P = (Fo2 + 2Fc2)/3
4909 reflections(Δ/σ)max < 0.001
194 parametersΔρmax = 0.52 e Å3
0 restraintsΔρmin = 1.13 e Å3
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd0.20786 (3)0.05332 (3)0.018287 (9)0.02444 (8)
S10.49548 (9)0.13491 (11)0.05704 (3)0.02552 (16)
S20.22753 (9)0.02723 (10)0.12370 (3)0.02613 (16)
S30.16315 (9)0.23105 (10)0.06664 (3)0.02558 (16)
S40.08999 (9)0.22240 (9)0.01379 (3)0.02221 (15)
O10.8359 (3)0.0293 (3)0.20170 (9)0.0299 (5)
H10.78460.05580.19560.045*
O20.3093 (3)0.2348 (3)0.28964 (9)0.0311 (5)
H20.22690.17760.29250.047*
O30.0389 (3)0.4477 (3)0.20992 (10)0.0342 (6)
H30.01370.46140.23920.051*
O40.4345 (3)0.4186 (4)0.13749 (11)0.0393 (6)
H40.50590.35970.15250.059*
N10.5101 (3)0.1538 (3)0.16342 (10)0.0216 (5)
N20.1088 (3)0.4077 (3)0.07434 (10)0.0212 (5)
C10.4196 (3)0.1095 (3)0.11942 (11)0.0189 (5)
C20.6653 (4)0.2434 (4)0.16103 (12)0.0238 (6)
H2A0.68290.30940.19340.029*
H2B0.65650.31600.13010.029*
C30.8125 (4)0.1334 (4)0.15649 (13)0.0254 (6)
H3A0.79610.06850.12380.031*
H3B0.91130.19900.15350.031*
C40.4536 (4)0.1242 (4)0.21711 (11)0.0233 (6)
H4A0.54910.11890.24310.028*
H4B0.39760.01980.21730.028*
C50.3377 (4)0.2543 (4)0.23415 (12)0.0265 (6)
H5A0.38560.36060.22840.032*
H5B0.23320.24730.21240.032*
C60.0213 (3)0.2975 (3)0.04635 (11)0.0178 (5)
C70.0426 (4)0.4817 (4)0.12164 (12)0.0247 (6)
H7A0.07520.50070.11400.030*
H7B0.09540.58660.12800.030*
C80.0671 (4)0.3813 (4)0.17219 (12)0.0282 (6)
H8A0.03860.26860.16460.034*
H8B0.18190.38640.18650.034*
C90.2673 (4)0.4697 (4)0.05719 (14)0.0271 (6)
H9A0.27670.58400.06670.032*
H9B0.26680.46160.01810.032*
C100.4170 (4)0.3815 (5)0.08195 (15)0.0323 (7)
H10A0.40320.26510.07690.039*
H10B0.51540.41520.06460.039*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd0.02407 (12)0.02433 (12)0.02371 (12)0.00197 (8)0.00717 (8)0.00169 (8)
S10.0187 (3)0.0397 (4)0.0184 (3)0.0002 (3)0.0028 (3)0.0002 (3)
S20.0193 (3)0.0349 (4)0.0242 (4)0.0074 (3)0.0015 (3)0.0029 (3)
S30.0189 (3)0.0333 (4)0.0249 (3)0.0046 (3)0.0041 (3)0.0064 (3)
S40.0267 (3)0.0233 (3)0.0168 (3)0.0038 (3)0.0029 (3)0.0014 (3)
O10.0281 (12)0.0337 (13)0.0268 (11)0.0025 (9)0.0056 (9)0.0050 (9)
O20.0285 (11)0.0459 (15)0.0192 (10)0.0024 (10)0.0040 (9)0.0064 (10)
O30.0272 (12)0.0539 (16)0.0217 (11)0.0011 (11)0.0018 (9)0.0066 (11)
O40.0283 (13)0.0487 (16)0.0394 (14)0.0051 (11)0.0076 (11)0.0002 (12)
N10.0166 (11)0.0275 (12)0.0206 (11)0.0005 (9)0.0010 (9)0.0039 (10)
N20.0206 (11)0.0206 (11)0.0224 (12)0.0004 (9)0.0003 (9)0.0006 (9)
C10.0172 (12)0.0204 (13)0.0192 (12)0.0032 (10)0.0019 (10)0.0037 (10)
C20.0200 (13)0.0248 (14)0.0264 (14)0.0042 (11)0.0000 (11)0.0024 (11)
C30.0193 (13)0.0309 (16)0.0265 (14)0.0001 (11)0.0042 (11)0.0038 (12)
C40.0216 (13)0.0299 (15)0.0179 (12)0.0028 (11)0.0013 (10)0.0016 (11)
C50.0289 (15)0.0302 (16)0.0205 (14)0.0031 (12)0.0030 (11)0.0035 (12)
C60.0188 (12)0.0191 (12)0.0154 (11)0.0015 (10)0.0010 (9)0.0006 (9)
C70.0292 (15)0.0218 (14)0.0230 (14)0.0004 (11)0.0015 (11)0.0053 (11)
C80.0264 (15)0.0370 (18)0.0212 (14)0.0052 (13)0.0007 (11)0.0000 (12)
C90.0241 (14)0.0262 (15)0.0311 (16)0.0077 (12)0.0040 (12)0.0039 (12)
C100.0215 (14)0.0350 (18)0.0405 (19)0.0035 (13)0.0023 (13)0.0015 (14)
Geometric parameters (Å, º) top
Cd—S12.5673 (8)N2—C71.468 (4)
Cd—S22.6389 (9)N2—C91.483 (4)
Cd—S32.5915 (8)C2—C31.519 (4)
Cd—S42.8021 (9)C2—H2A0.9800
Cd—S4i2.5892 (8)C2—H2B0.9800
S1—C11.730 (3)C3—H3A0.9800
S2—C11.720 (3)C3—H3B0.9800
S3—C61.712 (3)C4—C51.517 (4)
S4—C61.756 (3)C4—H4A0.9800
S4—Cdi2.5892 (8)C4—H4B0.9800
O1—C31.426 (4)C5—H5A0.9800
O1—H10.8300C5—H5B0.9800
O2—C51.432 (4)C7—C81.516 (4)
O2—H20.8300C7—H7A0.9800
O3—C81.434 (4)C7—H7B0.9800
O3—H30.8300C8—H8A0.9800
O4—C101.420 (4)C8—H8B0.9800
O4—H40.8300C9—C101.519 (5)
N1—C11.334 (4)C9—H9A0.9800
N1—C41.470 (4)C9—H9B0.9800
N1—C21.474 (4)C10—H10A0.9800
N2—C61.330 (4)C10—H10B0.9800
S1—Cd—S269.73 (2)H3A—C3—H3B108.0
S1—Cd—S3103.44 (3)N1—C4—C5112.2 (3)
S1—Cd—S4130.58 (3)N1—C4—H4A109.2
S1—Cd—S4i131.35 (3)C5—C4—H4A109.2
S2—Cd—S3149.42 (3)N1—C4—H4B109.2
S2—Cd—S494.24 (2)C5—C4—H4B109.2
S2—Cd—S4i103.45 (2)H4A—C4—H4B107.9
S3—Cd—S466.99 (2)O2—C5—C4109.7 (3)
S3—Cd—S4i102.79 (3)O2—C5—H5A109.7
S4—Cd—S4i97.36 (2)C4—C5—H5A109.7
Cd—S1—C186.20 (10)O2—C5—H5B109.7
Cd—S2—C184.15 (10)C4—C5—H5B109.7
Cd—S3—C691.01 (10)H5A—C5—H5B108.2
Cd—S4—C683.40 (10)S3—C6—S4118.58 (16)
Cdi—S4—C6100.52 (9)S3—C6—N2121.1 (2)
Cd—S4—Cdi82.64 (2)S4—C6—N2120.3 (2)
C3—O1—H1109.5N2—C7—C8114.1 (3)
C5—O2—H2109.5N2—C7—H7A108.7
C8—O3—H3109.5C8—C7—H7A108.7
C10—O4—H4109.5N2—C7—H7B108.7
C1—N1—C2122.3 (2)C8—C7—H7B108.7
C1—N1—C4121.1 (2)H7A—C7—H7B107.6
C4—N1—C2116.5 (2)O3—C8—C7106.7 (3)
C6—N2—C7119.9 (2)O3—C8—H8A110.4
C6—N2—C9122.3 (3)C7—C8—H8A110.4
C7—N2—C9117.7 (2)O3—C8—H8B110.4
S1—C1—S2119.25 (16)C7—C8—H8B110.4
S1—C1—N1119.9 (2)H8A—C8—H8B108.6
S2—C1—N1120.9 (2)N2—C9—C10114.0 (3)
N1—C2—C3112.7 (3)N2—C9—H9A108.7
N1—C2—H2A109.1C10—C9—H9A108.7
C3—C2—H2A109.1N2—C9—H9B108.7
N1—C2—H2B109.1C10—C9—H9B108.7
C3—C2—H2B109.1H9A—C9—H9B107.6
H2A—C2—H2B107.8O4—C10—C9108.5 (3)
O1—C3—C2111.7 (2)O4—C10—H10A110.0
O1—C3—H3A109.3C9—C10—H10A110.0
C2—C3—H3A109.3O4—C10—H10B110.0
O1—C3—H3B109.3C9—C10—H10B110.0
C2—C3—H3B109.3H10A—C10—H10B108.4
Symmetry code: (i) x, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O2ii0.831.952.732 (4)158
O2—H2···O3iii0.831.852.677 (4)173
O3—H3···O1iv0.831.862.676 (3)169
O4—H4···O2iv0.832.162.964 (4)162
Symmetry codes: (ii) x+1, y1/2, z+1/2; (iii) x, y+1/2, z+1/2; (iv) x1, y+1/2, z1/2.
 

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