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The title compound, [Co(C7H5O3)2(C7H5N3O2)2(H2O)2]·2C7H5N3O2·2H2O, is composed of neutral CoII-containing complexes, accompanied by uncoordinated nitro­benzimidazole (Nbzim) mol­ecules and water mol­ecules. The CoII atom is located on a twofold axis and coordinated by two Nbzim mol­ecules, two 3-hydroxy­benzoate anions and two water mol­ecules in a slightly distorted octa­hedral geometry. The crystal packing is stabilized by extensive hydrogen bonding and π–π stacking between coordinated and uncoordinated Nbzim mol­ecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806018575/hb2060sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806018575/hb2060Isup2.hkl
Contains datablock I

CCDC reference: 610792

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.037
  • wR factor = 0.099
  • Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for O11 - N12 .. 13.61 su PLAT230_ALERT_2_B Hirshfeld Test Diff for N11 - C12 .. 9.19 su PLAT230_ALERT_2_B Hirshfeld Test Diff for N12 - C15 .. 11.11 su PLAT230_ALERT_2_B Hirshfeld Test Diff for N13 - C12 .. 7.82 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C16 - C17 .. 13.28 su PLAT230_ALERT_2_B Hirshfeld Test Diff for O21 - N22 .. 16.83 su PLAT230_ALERT_2_B Hirshfeld Test Diff for O22 - N22 .. 12.20 su PLAT230_ALERT_2_B Hirshfeld Test Diff for N21 - C22 .. 7.14 su PLAT230_ALERT_2_B Hirshfeld Test Diff for N22 - C25 .. 16.69 su PLAT230_ALERT_2_B Hirshfeld Test Diff for N23 - C22 .. 17.56 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C25 - C26 .. 8.11 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C26 - C27 .. 14.35 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Co - N13 .. 22.86 su
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for N13 - C19 .. 6.49 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C15 - C16 .. 5.64 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C24 - C29 .. 6.80 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co - O1 .. 7.17 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N13 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Co PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N12 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N22
0 ALERT level A = In general: serious problem 13 ALERT level B = Potentially serious problem 9 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 21 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: 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).

Diaquabis(3-hydroxybenzoato-κO)bis(5-nitro-1H-benzimidazole-κN3)cobalt(II) bis(5-nitro-1H-benzimidazole) dihydrate top
Crystal data top
[Co(C7H5O3)2(C7H5N3O2)2(H2O)2]·2C7H5N3O2·2H2OF(000) = 2180
Mr = 1057.77Dx = 1.607 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71075 Å
Hall symbol: -C 2ycCell parameters from 18688 reflections
a = 26.536 (8) Åθ = 3.1–27.0°
b = 9.547 (3) ŵ = 0.49 mm1
c = 18.026 (4) ÅT = 295 K
β = 106.79 (1)°Prism, pink
V = 4372 (2) Å30.31 × 0.18 × 0.11 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
5000 independent reflections
Radiation source: fine-focus sealed tube3990 reflections with I > 2σ(I))
Graphite monochromatorRint = 0.035
Detector resolution: 10.0 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = 3434
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1212
Tmin = 0.857, Tmax = 0.945l = 2023
20853 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)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.099H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0541P)2 + 1.4439P]
where P = (Fo2 + 2Fc2)/3
5000 reflections(Δ/σ)max = 0.001
330 parametersΔρmax = 0.33 e Å3
0 restraintsΔρmin = 0.31 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
Co0.50000.03696 (3)0.25000.02791 (10)
O10.44817 (5)0.12694 (14)0.19347 (8)0.0465 (3)
H1A0.42080.15500.21240.070*
H1B0.43500.05700.15500.070*
O1W0.31098 (6)0.08546 (16)0.07573 (8)0.0500 (4)
H10.32160.12700.12450.075*
H20.33950.03820.07380.075*
O110.46308 (9)0.58547 (17)0.33353 (12)0.0793 (6)
O120.43518 (9)0.63831 (17)0.43099 (12)0.0827 (6)
O210.33654 (8)0.35677 (17)0.26107 (12)0.0735 (5)
O220.29234 (9)0.38418 (19)0.34238 (11)0.0794 (6)
O310.44518 (5)0.18648 (13)0.19349 (6)0.0347 (3)
O320.40528 (5)0.07167 (13)0.08407 (7)0.0385 (3)
O330.26615 (5)0.39393 (14)0.06284 (7)0.0413 (3)
H30.24100.46760.06870.062*
N130.46828 (6)0.04630 (14)0.34638 (8)0.0317 (3)
N110.43851 (7)0.01093 (16)0.44567 (9)0.0399 (4)
H110.42870.06260.47810.048*
N120.44873 (8)0.55199 (18)0.38951 (12)0.0528 (5)
N230.34878 (7)0.17692 (17)0.24145 (10)0.0446 (4)
N210.30682 (7)0.26565 (18)0.32122 (9)0.0444 (4)
H210.29400.32740.34540.053*
N220.31372 (7)0.31006 (19)0.30525 (10)0.0509 (4)
C120.45671 (7)0.05601 (19)0.38735 (10)0.0370 (4)
H120.46070.15020.37710.044*
C180.43846 (7)0.13227 (19)0.44379 (10)0.0360 (4)
C170.42405 (9)0.2325 (2)0.48974 (12)0.0491 (5)
H170.41180.20730.53130.059*
C160.42865 (9)0.3699 (2)0.47110 (12)0.0488 (5)
H160.41960.44040.50050.059*
C150.44671 (8)0.40419 (19)0.40849 (11)0.0399 (4)
C140.46140 (7)0.30722 (18)0.36168 (10)0.0354 (4)
H140.47330.33370.32000.042*
C190.45729 (7)0.16809 (18)0.38098 (9)0.0307 (3)
C220.33399 (9)0.2909 (2)0.26989 (11)0.0461 (5)
H220.34150.38060.25600.055*
C280.30354 (7)0.1236 (2)0.32771 (10)0.0385 (4)
C270.27995 (9)0.0384 (3)0.37082 (12)0.0504 (5)
H270.26210.07630.40360.060*
C260.28401 (9)0.1029 (3)0.36304 (12)0.0494 (5)
H260.26910.16330.39130.059*
C250.31054 (7)0.1574 (2)0.31290 (10)0.0395 (4)
C240.33381 (8)0.0755 (2)0.26898 (11)0.0376 (4)
H240.35110.11450.23580.045*
C290.32998 (7)0.06805 (19)0.27720 (10)0.0356 (4)
C310.41328 (7)0.17992 (17)0.12637 (9)0.0300 (3)
C320.38192 (7)0.30925 (17)0.09597 (9)0.0306 (4)
C330.33937 (7)0.29836 (18)0.02992 (10)0.0327 (4)
H330.33190.21300.00430.039*
C340.30792 (7)0.41344 (19)0.00190 (10)0.0324 (4)
C350.31953 (8)0.54189 (18)0.03901 (10)0.0366 (4)
H350.29890.62000.02000.044*
C360.36222 (8)0.55234 (19)0.10484 (11)0.0400 (4)
H360.37010.63820.12990.048*
C370.39337 (8)0.43683 (19)0.13379 (10)0.0373 (4)
H370.42170.44490.17820.045*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.03123 (18)0.02276 (16)0.02851 (17)0.0000.00670 (12)0.000
O10.0440 (8)0.0405 (7)0.0541 (8)0.0079 (6)0.0127 (6)0.0124 (6)
O1W0.0442 (8)0.0533 (8)0.0486 (8)0.0084 (7)0.0072 (6)0.0040 (7)
O110.1314 (18)0.0383 (8)0.0873 (13)0.0018 (10)0.0621 (13)0.0118 (9)
O120.1235 (17)0.0338 (8)0.1128 (15)0.0081 (10)0.0688 (14)0.0062 (9)
O210.0943 (14)0.0395 (9)0.1015 (14)0.0031 (9)0.0521 (12)0.0059 (9)
O220.1147 (16)0.0542 (10)0.0770 (12)0.0260 (11)0.0401 (11)0.0126 (9)
O310.0371 (7)0.0346 (6)0.0288 (6)0.0062 (5)0.0041 (5)0.0007 (5)
O320.0445 (8)0.0304 (6)0.0353 (7)0.0058 (5)0.0032 (5)0.0055 (5)
O330.0369 (7)0.0418 (7)0.0410 (7)0.0091 (6)0.0047 (5)0.0039 (6)
N110.0344 (8)0.0273 (7)0.0328 (8)0.0000 (6)0.0088 (6)0.0031 (6)
N120.0452 (9)0.0369 (8)0.0392 (9)0.0028 (7)0.0146 (7)0.0117 (7)
N130.0642 (12)0.0329 (9)0.0654 (12)0.0028 (8)0.0253 (10)0.0026 (8)
N210.0588 (11)0.0331 (8)0.0477 (9)0.0010 (7)0.0243 (8)0.0014 (7)
N220.0456 (10)0.0437 (9)0.0438 (9)0.0081 (7)0.0126 (7)0.0091 (7)
N230.0523 (11)0.0422 (10)0.0523 (10)0.0111 (8)0.0057 (8)0.0063 (8)
C120.0385 (10)0.0312 (9)0.0382 (10)0.0024 (7)0.0063 (8)0.0044 (7)
C140.0363 (10)0.0387 (9)0.0333 (9)0.0004 (8)0.0106 (7)0.0059 (7)
C150.0629 (14)0.0495 (12)0.0434 (11)0.0042 (10)0.0291 (10)0.0043 (9)
C160.0583 (13)0.0481 (12)0.0464 (11)0.0064 (10)0.0253 (10)0.0037 (9)
C170.0436 (11)0.0290 (9)0.0475 (11)0.0035 (8)0.0138 (8)0.0028 (8)
C180.0395 (10)0.0320 (9)0.0362 (9)0.0003 (7)0.0135 (7)0.0033 (7)
C190.0306 (9)0.0312 (8)0.0301 (8)0.0008 (7)0.0086 (7)0.0013 (7)
C220.0574 (13)0.0353 (10)0.0462 (11)0.0028 (9)0.0160 (9)0.0017 (8)
C240.0325 (9)0.0483 (11)0.0328 (9)0.0010 (8)0.0065 (7)0.0058 (8)
C250.0470 (12)0.0669 (14)0.0429 (11)0.0091 (10)0.0218 (9)0.0119 (10)
C260.0486 (12)0.0606 (13)0.0423 (11)0.0153 (10)0.0184 (9)0.0008 (10)
C270.0377 (10)0.0400 (10)0.0381 (9)0.0054 (8)0.0069 (8)0.0020 (8)
C280.0386 (10)0.0374 (9)0.0382 (10)0.0011 (8)0.0134 (8)0.0008 (8)
C290.0361 (10)0.0378 (9)0.0338 (9)0.0019 (7)0.0115 (7)0.0007 (7)
C310.0312 (9)0.0303 (8)0.0292 (8)0.0016 (7)0.0101 (7)0.0000 (7)
C320.0353 (9)0.0292 (8)0.0283 (8)0.0031 (7)0.0107 (7)0.0022 (6)
C330.0374 (10)0.0285 (8)0.0324 (8)0.0026 (7)0.0104 (7)0.0000 (7)
C340.0331 (9)0.0357 (9)0.0307 (8)0.0046 (7)0.0131 (7)0.0055 (7)
C350.0440 (10)0.0311 (9)0.0393 (10)0.0091 (8)0.0192 (8)0.0062 (7)
C360.0537 (12)0.0295 (9)0.0397 (10)0.0012 (8)0.0182 (9)0.0039 (7)
C370.0449 (11)0.0343 (9)0.0316 (9)0.0003 (8)0.0094 (8)0.0011 (7)
Geometric parameters (Å, º) top
Co—O12.1375 (14)C18—C171.390 (3)
Co—O1i2.1375 (14)C18—C191.405 (2)
Co—O312.0821 (12)C17—C161.368 (3)
Co—O31i2.0821 (12)C17—H170.9300
Co—N132.1400 (15)C16—C151.387 (3)
Co—N13i2.1400 (15)C16—H160.9300
O1—H1A0.9264C15—C141.382 (3)
O1—H1B0.9531C14—C191.385 (2)
O1W—H10.9304C14—H140.9300
O1W—H20.8903C22—H220.9300
O11—N121.220 (2)C28—C271.392 (3)
O12—N121.234 (2)C28—C291.404 (3)
O21—N221.216 (2)C27—C261.364 (3)
O22—N221.221 (2)C27—H270.9300
C31—O311.262 (2)C26—C251.396 (3)
C31—O321.265 (2)C26—H260.9300
O33—C341.370 (2)C25—C241.379 (3)
O33—H30.9540C24—C291.386 (3)
C12—N131.313 (2)C24—H240.9300
N13—C191.390 (2)C31—C321.501 (2)
C12—N111.348 (2)C32—C371.386 (2)
N11—C181.368 (2)C32—C331.388 (2)
N11—H110.8600C33—C341.384 (2)
N12—C151.457 (3)C33—H330.9300
C22—N231.311 (3)C34—C351.388 (3)
N23—C291.389 (2)C35—C361.387 (3)
C22—N211.349 (3)C35—H350.9300
N21—C281.366 (3)C36—C371.387 (3)
N21—H210.8600C36—H360.9300
N22—C251.469 (3)C37—H370.9300
C12—H120.9300
O1—Co—O1i85.88 (8)C14—C15—N12117.99 (17)
O1—Co—N13i89.62 (6)C16—C15—N12117.70 (18)
O1i—Co—N1389.62 (6)C15—C14—C19115.60 (16)
O1i—Co—N13i93.88 (6)C15—C14—H14122.2
O1—Co—N1393.88 (6)C19—C14—H14122.2
O31i—Co—O1175.97 (5)C14—C19—N13130.35 (15)
O31—Co—O190.36 (6)C14—C19—C18120.52 (16)
O31i—Co—O1i90.36 (6)N13—C19—C18109.12 (15)
O31—Co—O1i175.97 (5)N23—C22—N21113.56 (18)
O31i—Co—O3193.43 (7)N23—C22—H22123.2
O31—Co—N13i87.55 (5)N21—C22—H22123.2
O31i—Co—N1387.55 (5)N21—C28—C27132.67 (19)
O31—Co—N1389.17 (5)N21—C28—C29105.25 (17)
O31i—Co—N13i89.17 (5)C27—C28—C29122.07 (19)
N13i—Co—N13175.22 (7)C26—C27—C28117.31 (19)
Co—O1—H1A120.1C26—C27—H27121.3
Co—O1—H1B83.3C28—C27—H27121.3
H1A—O1—H1B108.0C27—C26—C25120.27 (19)
H1—O1W—H2103.0C27—C26—H26119.9
C31—O31—Co127.98 (11)C25—C26—H26119.9
C34—O33—H3111.2C24—C25—C26123.64 (19)
C12—N13—C19104.87 (14)C24—C25—N22117.46 (18)
C12—N13—Co129.50 (12)C26—C25—N22118.89 (18)
C19—N13—Co125.59 (11)C25—C24—C29116.12 (17)
C12—N11—C18107.33 (15)C25—C24—H24121.9
C12—N11—H11126.3C29—C24—H24121.9
C18—N11—H11126.3C24—C29—N23130.03 (17)
O11—N12—O12122.79 (18)C24—C29—C28120.58 (17)
O11—N12—C15119.33 (17)N23—C29—C28109.39 (16)
O12—N12—C15117.88 (18)O31—C31—O32124.58 (15)
C22—N23—C29104.57 (16)O31—C31—C32117.18 (14)
C22—N21—C28107.23 (16)O32—C31—C32118.23 (14)
C22—N21—H21126.4C37—C32—C33119.75 (16)
C28—N21—H21126.4C37—C32—C31121.58 (15)
O21—N22—O22123.0 (2)C33—C32—C31118.63 (15)
O21—N22—C25118.58 (17)C34—C33—C32120.60 (16)
O22—N22—C25118.4 (2)C34—C33—H33119.7
N13—C12—N11113.30 (16)C32—C33—H33119.7
N13—C12—H12123.3O33—C34—C33117.20 (16)
N11—C12—H12123.3O33—C34—C35122.88 (16)
N11—C18—C17132.22 (17)C33—C34—C35119.92 (16)
N11—C18—C19105.38 (16)C36—C35—C34119.24 (16)
C17—C18—C19122.40 (17)C36—C35—H35120.4
C16—C17—C18117.02 (18)C34—C35—H35120.4
C16—C17—H17121.5C37—C36—C35121.03 (17)
C18—C17—H17121.5C37—C36—H36119.5
C17—C16—C15120.17 (18)C35—C36—H36119.5
C17—C16—H16119.9C32—C37—C36119.45 (17)
C15—C16—H16119.9C32—C37—H37120.3
C14—C15—C16124.28 (18)C36—C37—H37120.3
Symmetry code: (i) x+1, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···N230.932.133.041 (3)166
O1—H1B···O320.951.782.736 (2)175
O33—H3···O1Wii0.951.762.704 (2)172
O1W—H1···N230.932.082.994 (2)168
O1W—H2···O320.892.002.884 (2)173
N11—H11···O32iii0.862.172.934 (2)147
N21—H21···O33iii0.862.102.887 (2)153
Symmetry codes: (ii) x+1/2, y+1/2, z; (iii) x, y, z+1/2.
 

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