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In the title complex, [Cd(C4H4O4S)(C7H6N2)3]·2H2O, the CdII atom is surrounded by three benzimidazole ligands and one thio­diacetate dianion to complete a distorted octa­hedral CdN3O2S coordination geometry. The tridentate TDA chelates to the CdII atom in a facial mode. A C—H...π inter­action and hydrogen bonding between neighboring complexes help to stabilize the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805024086/ng6172sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805024086/ng6172Isup2.hkl
Contains datablock I

CCDC reference: 283963

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.011 Å
  • R factor = 0.067
  • wR factor = 0.167
  • Data-to-parameter ratio = 13.8

checkCIF/PLATON results

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Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cd - S .. 5.48 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C4 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 11 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 H2 O
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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).

Tris(1H-benzimidazole-κN3)(thiodiacetato-κ3O,S,O')cadmium(II) dihydrate top
Crystal data top
[Cd(C4H4O4S)(C7H6N2)3]·2H2OF(000) = 2640
Mr = 650.98Dx = 1.560 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2ac 2abCell parameters from 29359 reflections
a = 10.6042 (3) Åθ = 2.3–25.0°
b = 20.1157 (8) ŵ = 0.91 mm1
c = 25.9795 (8) ÅT = 295 K
V = 5541.7 (3) Å3Platelet, colorless
Z = 80.26 × 0.22 × 0.07 mm
Data collection top
Rigaku R-AXIS RAPID
diffractometer
4866 independent reflections
Radiation source: fine-focus sealed tube4125 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.071
Detector resolution: 10 pixels mm-1θmax = 25.2°, θmin = 1.6°
ω scansh = 1212
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 2424
Tmin = 0.782, Tmax = 0.929l = 3131
36430 measured reflections
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)] = 0.067Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.167H-atom parameters constrained
S = 1.33 w = 1/[σ2(Fo2) + (0.0561P)2 + 17.5824P]
where P = (Fo2 + 2Fc2)/3
4866 reflections(Δ/σ)max = 0.001
352 parametersΔρmax = 0.74 e Å3
0 restraintsΔρmin = 0.97 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.

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 (Å2) top
xyzUiso*/Ueq
Cd0.25057 (5)0.22773 (2)0.123175 (17)0.03624 (18)
S0.17499 (19)0.23327 (9)0.22379 (7)0.0445 (4)
O1W0.2084 (6)0.4063 (3)0.2266 (2)0.0829 (19)
H1A0.21440.37110.20570.080*
H1B0.11930.42140.22710.080*
O2W0.0362 (7)0.0560 (4)0.2330 (4)0.138 (4)
H2A0.12800.05500.22970.080*
H2B0.00300.02710.20940.080*
O10.0295 (5)0.2509 (3)0.12238 (17)0.0479 (12)
O20.1194 (5)0.3157 (3)0.1541 (2)0.0586 (14)
O30.1953 (5)0.1218 (2)0.14362 (18)0.0474 (12)
O40.0801 (7)0.0501 (3)0.1859 (3)0.083 (2)
N110.2987 (6)0.4478 (3)0.1346 (2)0.0503 (15)
H110.32210.48240.15150.060*
N130.2662 (6)0.3420 (3)0.1159 (2)0.0446 (14)
N210.3480 (6)0.1858 (3)0.0386 (2)0.0522 (16)
H210.40070.18910.06370.063*
N230.2642 (5)0.2013 (3)0.0385 (2)0.0398 (13)
N310.6681 (6)0.2399 (3)0.1349 (2)0.0544 (16)
H310.73470.26430.13320.065*
N330.4639 (5)0.2125 (3)0.1362 (2)0.0442 (14)
C10.0176 (6)0.2834 (3)0.1582 (3)0.0374 (15)
C20.0431 (7)0.2865 (3)0.2109 (3)0.0447 (17)
H2C0.02150.27680.23620.054*
H2D0.07020.33200.21660.054*
C30.1017 (9)0.1525 (3)0.2244 (3)0.056 (2)
H3A0.12570.13060.25620.067*
H3B0.01110.15900.22560.067*
C40.1298 (7)0.1053 (3)0.1807 (3)0.0421 (16)
C120.3109 (8)0.3843 (3)0.1495 (3)0.0482 (18)
H120.34740.37170.18060.058*
C140.1642 (7)0.3622 (4)0.0293 (3)0.0491 (18)
H140.14880.31790.02130.059*
C150.1326 (7)0.4127 (4)0.0039 (3)0.055 (2)
H150.09490.40230.03530.066*
C160.1556 (8)0.4792 (4)0.0081 (3)0.063 (2)
H160.13340.51180.01560.075*
C170.2099 (7)0.4982 (4)0.0537 (3)0.0498 (19)
H170.22430.54260.06180.060*
C180.2420 (7)0.4469 (3)0.0872 (3)0.0424 (16)
C190.2203 (6)0.3807 (3)0.0756 (3)0.0371 (15)
C220.3569 (6)0.2159 (4)0.0072 (3)0.0454 (17)
H220.42250.24430.01600.054*
C240.0713 (7)0.1289 (4)0.0232 (3)0.0488 (18)
H240.03370.13640.05500.059*
C250.0169 (8)0.0884 (4)0.0125 (3)0.060 (2)
H250.06010.06850.00510.072*
C260.0740 (9)0.0760 (4)0.0598 (3)0.064 (2)
H260.03560.04650.08250.077*
C270.1842 (9)0.1057 (4)0.0739 (3)0.058 (2)
H270.22120.09780.10580.070*
C280.2380 (7)0.1482 (4)0.0383 (3)0.0444 (17)
C290.1854 (6)0.1587 (3)0.0101 (2)0.0371 (15)
C320.5476 (7)0.2609 (4)0.1342 (3)0.0512 (19)
H320.52540.30560.13250.061*
C340.5006 (7)0.0884 (3)0.1439 (3)0.0488 (18)
H340.41600.07620.14450.059*
C350.5947 (9)0.0417 (4)0.1476 (3)0.067 (2)
H350.57310.00290.15060.081*
C360.7220 (9)0.0594 (5)0.1468 (4)0.079 (3)
H360.78250.02610.14940.094*
C370.7607 (8)0.1242 (5)0.1424 (3)0.063 (2)
H370.84550.13590.14180.076*
C380.6638 (7)0.1719 (4)0.1389 (3)0.0434 (16)
C390.5371 (6)0.1552 (3)0.1394 (2)0.0375 (15)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd0.0374 (3)0.0328 (3)0.0385 (3)0.0042 (2)0.0007 (2)0.00014 (19)
S0.0577 (11)0.0388 (9)0.0371 (9)0.0010 (8)0.0089 (9)0.0030 (7)
O1W0.081 (4)0.090 (5)0.077 (4)0.012 (4)0.004 (4)0.013 (4)
O2W0.079 (5)0.100 (6)0.235 (10)0.002 (4)0.008 (6)0.104 (7)
O10.045 (3)0.062 (3)0.037 (3)0.000 (2)0.007 (2)0.006 (2)
O20.036 (3)0.069 (4)0.071 (4)0.008 (3)0.014 (3)0.017 (3)
O30.062 (3)0.030 (2)0.050 (3)0.011 (2)0.020 (3)0.005 (2)
O40.107 (5)0.035 (3)0.107 (5)0.023 (3)0.055 (4)0.014 (3)
N110.064 (4)0.032 (3)0.055 (4)0.000 (3)0.004 (3)0.011 (3)
N130.064 (4)0.021 (2)0.049 (3)0.006 (3)0.005 (3)0.006 (2)
N210.051 (4)0.070 (4)0.036 (3)0.015 (3)0.008 (3)0.000 (3)
N230.038 (3)0.038 (3)0.043 (3)0.005 (2)0.003 (3)0.001 (2)
N310.039 (3)0.063 (4)0.060 (4)0.012 (3)0.005 (3)0.010 (3)
N330.037 (3)0.038 (3)0.058 (4)0.001 (3)0.005 (3)0.006 (3)
C10.038 (4)0.031 (3)0.042 (4)0.008 (3)0.004 (3)0.001 (3)
C20.060 (5)0.038 (4)0.037 (3)0.004 (3)0.001 (3)0.006 (3)
C30.088 (6)0.034 (4)0.047 (4)0.006 (4)0.014 (4)0.003 (3)
C40.049 (4)0.026 (3)0.051 (4)0.001 (3)0.009 (4)0.002 (3)
C120.066 (5)0.038 (4)0.041 (4)0.006 (4)0.003 (4)0.007 (3)
C140.051 (4)0.041 (4)0.055 (4)0.006 (3)0.008 (4)0.008 (3)
C150.053 (5)0.063 (5)0.049 (4)0.006 (4)0.004 (4)0.010 (4)
C160.058 (5)0.063 (6)0.067 (5)0.015 (4)0.009 (5)0.026 (4)
C170.047 (4)0.029 (4)0.073 (5)0.004 (3)0.014 (4)0.008 (3)
C180.046 (4)0.028 (3)0.053 (4)0.002 (3)0.014 (4)0.004 (3)
C190.033 (4)0.032 (3)0.047 (4)0.001 (3)0.004 (3)0.001 (3)
C220.037 (4)0.050 (4)0.049 (4)0.009 (3)0.005 (3)0.000 (3)
C240.042 (4)0.045 (4)0.059 (5)0.000 (3)0.006 (4)0.004 (3)
C250.057 (5)0.043 (4)0.080 (6)0.003 (4)0.024 (5)0.005 (4)
C260.083 (6)0.047 (5)0.064 (5)0.001 (4)0.035 (5)0.010 (4)
C270.082 (6)0.054 (5)0.039 (4)0.016 (5)0.013 (4)0.010 (3)
C280.042 (4)0.048 (4)0.043 (4)0.019 (3)0.004 (4)0.001 (3)
C290.041 (4)0.030 (3)0.040 (4)0.005 (3)0.004 (3)0.003 (3)
C320.035 (4)0.050 (4)0.068 (5)0.002 (3)0.003 (4)0.011 (4)
C340.054 (5)0.042 (4)0.051 (4)0.003 (3)0.009 (4)0.004 (3)
C350.079 (6)0.047 (5)0.076 (6)0.010 (4)0.010 (5)0.008 (4)
C360.069 (6)0.080 (7)0.086 (7)0.030 (5)0.014 (5)0.015 (5)
C370.046 (5)0.080 (6)0.064 (5)0.007 (4)0.008 (4)0.009 (4)
C380.042 (4)0.052 (4)0.036 (3)0.001 (3)0.008 (3)0.000 (3)
C390.038 (4)0.047 (4)0.028 (3)0.001 (3)0.002 (3)0.001 (3)
Geometric parameters (Å, º) top
Cd—O12.390 (5)C3—H3A0.9700
Cd—O32.272 (4)C3—H3B0.9700
Cd—N132.313 (5)C12—H120.9300
Cd—N232.268 (6)C14—C151.375 (10)
Cd—N332.308 (6)C14—C191.391 (10)
Cd—S2.7365 (18)C14—H140.9300
S—C21.793 (7)C15—C161.396 (12)
S—C31.802 (7)C15—H150.9300
O1W—H1A0.8953C16—C171.371 (12)
O1W—H1B0.9919C16—H160.9300
O2W—H2A0.9772C17—C181.392 (10)
O2W—H2B0.9422C17—H170.9300
O1—C11.242 (8)C18—C191.386 (9)
O2—C11.264 (8)C22—H220.9300
O3—C41.233 (8)C24—C251.363 (10)
O4—C41.237 (8)C24—C291.393 (10)
N11—C121.340 (9)C24—H240.9300
N11—C181.369 (9)C25—C261.392 (12)
N11—H110.8600C25—H250.9300
N13—C121.309 (8)C26—C271.363 (12)
N13—C191.391 (8)C26—H260.9300
N21—C221.339 (9)C27—C281.382 (10)
N21—C281.390 (10)C27—H270.9300
N21—H210.8600C28—C291.393 (9)
N23—C221.309 (8)C32—H320.9300
N23—C291.405 (8)C34—C351.373 (11)
N31—C321.346 (10)C34—C391.404 (9)
N31—C381.373 (9)C34—H340.9300
N31—H310.8600C35—C361.396 (13)
N33—C321.319 (9)C35—H350.9300
N33—C391.392 (8)C36—C371.371 (14)
C1—C21.513 (9)C36—H360.9300
C2—H2C0.9700C37—C381.409 (11)
C2—H2D0.9700C37—H370.9300
C3—C41.510 (9)C38—C391.384 (10)
O1—Cd—O386.10 (19)C15—C14—C19116.8 (7)
O1—Cd—N1382.8 (2)C15—C14—H14121.6
O1—Cd—N2395.72 (17)C19—C14—H14121.6
O1—Cd—N33171.32 (19)C14—C15—C16121.6 (8)
O1—Cd—S73.33 (11)C14—C15—H15119.2
O3—Cd—N13165.82 (19)C16—C15—H15119.2
O3—Cd—N2391.32 (18)C17—C16—C15122.3 (7)
O3—Cd—N3395.39 (19)C17—C16—H16118.9
O3—Cd—S74.89 (12)C15—C16—H16118.9
N13—Cd—N2398.6 (2)C16—C17—C18115.9 (7)
N13—Cd—N3394.2 (2)C16—C17—H17122.0
N23—Cd—N3392.8 (2)C18—C17—H17122.0
N13—Cd—S93.37 (15)N11—C18—C19106.3 (6)
N23—Cd—S162.70 (14)N11—C18—C17131.3 (7)
N33—Cd—S98.77 (16)C19—C18—C17122.3 (7)
C2—S—C3101.8 (4)C18—C19—C14121.1 (6)
C2—S—Cd94.2 (2)C18—C19—N13108.3 (6)
C3—S—Cd95.7 (2)C14—C19—N13130.6 (6)
H1A—O1W—H1B108.5N23—C22—N21113.5 (6)
H2A—O2W—H2B111.7N23—C22—H22123.3
C1—O1—Cd119.4 (4)N21—C22—H22123.3
C4—O3—Cd125.5 (4)C25—C24—C29117.3 (8)
C12—N11—C18106.9 (6)C25—C24—H24121.3
C12—N11—H11126.6C29—C24—H24121.3
C18—N11—H11126.6C24—C25—C26121.6 (8)
C12—N13—C19105.4 (6)C24—C25—H25119.2
C12—N13—Cd128.1 (5)C26—C25—H25119.2
C19—N13—Cd126.3 (4)C27—C26—C25122.2 (7)
C22—N21—C28107.4 (6)C27—C26—H26118.9
C22—N21—H21126.3C25—C26—H26118.9
C28—N21—H21126.3C26—C27—C28116.4 (7)
C22—N23—C29104.9 (6)C26—C27—H27121.8
C22—N23—Cd126.7 (5)C28—C27—H27121.8
C29—N23—Cd127.9 (4)C27—C28—N21132.8 (7)
C32—N31—C38106.3 (6)C27—C28—C29122.2 (7)
C32—N31—H31126.8N21—C28—C29105.0 (6)
C38—N31—H31126.8C24—C29—C28120.2 (7)
C32—N33—C39103.8 (6)C24—C29—N23130.6 (6)
C32—N33—Cd123.8 (5)C28—C29—N23109.2 (6)
C39—N33—Cd131.7 (4)N33—C32—N31114.0 (7)
O1—C1—O2123.4 (6)N33—C32—H32123.0
O1—C1—C2121.9 (6)N31—C32—H32123.0
O2—C1—C2114.8 (6)C35—C34—C39117.4 (7)
C1—C2—S118.5 (5)C35—C34—H34121.3
C1—C2—H2C107.7C39—C34—H34121.3
S—C2—H2C107.7C34—C35—C36121.8 (8)
C1—C2—H2D107.7C34—C35—H35119.1
S—C2—H2D107.7C36—C35—H35119.1
H2C—C2—H2D107.1C37—C36—C35122.2 (8)
C4—C3—S118.3 (5)C37—C36—H36118.9
C4—C3—H3A107.7C35—C36—H36118.9
S—C3—H3A107.7C36—C37—C38115.7 (8)
C4—C3—H3B107.7C36—C37—H37122.1
S—C3—H3B107.7C38—C37—H37122.1
H3A—C3—H3B107.1N31—C38—C39106.0 (6)
O3—C4—O4124.6 (7)N31—C38—C37131.2 (7)
O3—C4—C3122.0 (6)C39—C38—C37122.8 (7)
O4—C4—C3113.4 (6)C38—C39—N33109.8 (6)
N13—C12—N11113.0 (6)C38—C39—C34120.0 (7)
N13—C12—H12123.5N33—C39—C34130.1 (6)
N11—C12—H12123.5
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1A···O20.892.012.786 (8)144
O1W—H1B···O2Wi0.992.002.899 (10)149
O2W—H2A···O1Wii0.981.902.817 (10)155
O2W—H2B···O40.941.862.752 (11)158
N11—H11···O4iii0.861.932.768 (9)164
N21—H21···O1iv0.862.383.172 (8)154
N21—H21···O2iv0.862.363.021 (7)134
N31—H31···O2v0.861.942.766 (8)161
Symmetry codes: (i) x, y+1/2, z+1/2; (ii) x1/2, y1/2, z; (iii) x+1/2, y+1/2, z; (iv) x+1/2, y+1/2, z; (v) x+1, y, z.
 

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