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In the title compound, [Co(C4H4O5)(C7H5N3O2)(H2O)2]·H2O, the CoII atom is coordinated by one tridentate oxydiacetate dianion, one monodentate nitro­benzimidazole mol­ecule and two water mol­ecules in a distorted octa­hedral geometry. The face-to-face distance of 3.345 (14) Å between parallel nitro­benzimidazole ligands of neighboring complexes indicates the existence of π–π stacking.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805014947/hb6199sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805014947/hb6199Isup2.hkl
Contains datablock I

CCDC reference: 274409

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.042
  • wR factor = 0.110
  • Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.62 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O9 - N4 .. 6.56 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co - O3 .. 6.87 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: 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).

Diaqua(5-nitro-1H-benzimidazole-κN3)(oxydiacetato-κO,O',O'')cobalt(II) monohydrate top
Crystal data top
[Co(C4H4O5)(C7H5N3O2)(H2O)2]·H2OF(000) = 836
Mr = 408.19Dx = 1.792 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 10912 reflections
a = 11.5641 (5) Åθ = 2.4–25.0°
b = 10.2592 (5) ŵ = 1.20 mm1
c = 12.7556 (6) ÅT = 295 K
β = 90.3721 (12)°Plate, red
V = 1513.27 (12) Å30.31 × 0.20 × 0.08 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
3468 independent reflections
Radiation source: fine-focus sealed tube2938 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
Detector resolution: 10.00 pixels mm-1θmax = 27.5°, θmin = 1.8°
ω scansh = 1515
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1313
Tmin = 0.740, Tmax = 0.902l = 1614
14228 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)] = 0.042Hydrogen site location: difmap and geom
wR(F2) = 0.110H-atom parameters constrained
S = 1.10 w = 1/[σ2(Fo2) + (0.049P)2 + 1.5881P]
where P = (Fo2 + 2Fc2)/3
3468 reflections(Δ/σ)max = 0.001
226 parametersΔρmax = 0.60 e Å3
0 restraintsΔρmin = 0.32 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
Co0.81293 (3)0.70306 (3)0.40164 (3)0.02797 (12)
N10.6708 (2)1.0797 (2)0.3794 (2)0.0437 (6)
H10.68321.16240.38010.052*
N30.70764 (19)0.8668 (2)0.38228 (19)0.0335 (5)
N40.2903 (3)0.7654 (3)0.3546 (2)0.0545 (7)
O10.69458 (17)0.55624 (18)0.37906 (16)0.0366 (4)
O20.6649 (2)0.3439 (2)0.3898 (2)0.0527 (6)
O30.92366 (16)0.53079 (19)0.40151 (14)0.0348 (4)
O40.87361 (18)0.6990 (2)0.24664 (15)0.0408 (5)
O50.9943 (3)0.6020 (4)0.13776 (19)0.0914 (12)
O60.95654 (17)0.8135 (2)0.44664 (16)0.0410 (5)
H6A0.95750.83160.51500.050*
H6B1.01830.81280.41470.050*
O70.77940 (19)0.6799 (2)0.56376 (16)0.0441 (5)
H7A0.70560.65770.57550.050*
H7B0.80370.72050.61910.050*
O80.3062 (2)0.6474 (3)0.3529 (2)0.0685 (7)
O90.1923 (2)0.8140 (3)0.3502 (3)0.0856 (10)
O1W0.4351 (2)0.4110 (3)0.3934 (2)0.0692 (8)
H1A0.51050.39300.38550.050*
H1B0.42020.49570.38200.050*
C20.7503 (3)0.9860 (3)0.3847 (2)0.0408 (7)
H20.82911.00310.38970.049*
C40.4990 (2)0.7969 (3)0.3696 (2)0.0384 (6)
H40.51080.70720.37070.046*
C50.3883 (3)0.8529 (3)0.3625 (2)0.0403 (7)
C60.3684 (3)0.9866 (3)0.3604 (2)0.0483 (8)
H60.29281.01710.35550.058*
C70.4558 (3)1.0727 (3)0.3651 (2)0.0463 (7)
H70.44321.16220.36350.056*
C80.5664 (3)1.0198 (3)0.3727 (2)0.0378 (6)
C90.5888 (2)0.8851 (3)0.3747 (2)0.0331 (6)
C110.7280 (3)0.4419 (3)0.3930 (2)0.0358 (6)
C120.8546 (3)0.4187 (3)0.4184 (3)0.0466 (7)
H12A0.86200.39220.49110.056*
H12B0.88310.34800.37520.056*
C130.9942 (3)0.5275 (3)0.3105 (2)0.0451 (7)
H13A0.99720.43890.28410.054*
H13B1.07230.55320.32950.054*
C140.9498 (3)0.6167 (4)0.2245 (2)0.0454 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.02868 (19)0.02559 (19)0.02964 (19)0.00107 (14)0.00109 (13)0.00231 (14)
N10.0553 (16)0.0254 (12)0.0503 (15)0.0000 (11)0.0060 (12)0.0027 (11)
N30.0288 (11)0.0279 (11)0.0437 (13)0.0012 (9)0.0055 (10)0.0015 (10)
N40.0448 (16)0.064 (2)0.0542 (17)0.0099 (14)0.0011 (13)0.0031 (15)
O10.0388 (11)0.0246 (9)0.0462 (11)0.0010 (8)0.0070 (9)0.0026 (8)
O20.0543 (14)0.0275 (10)0.0764 (17)0.0067 (10)0.0050 (12)0.0008 (11)
O30.0380 (10)0.0354 (10)0.0311 (9)0.0019 (8)0.0028 (8)0.0013 (8)
O40.0443 (11)0.0470 (12)0.0312 (10)0.0137 (10)0.0036 (8)0.0056 (9)
O50.084 (2)0.156 (3)0.0348 (13)0.077 (2)0.0193 (12)0.0217 (16)
O60.0341 (10)0.0511 (13)0.0379 (11)0.0119 (9)0.0041 (8)0.0062 (9)
O70.0444 (11)0.0561 (13)0.0320 (10)0.0190 (10)0.0042 (9)0.0068 (9)
O80.0594 (16)0.0578 (17)0.088 (2)0.0173 (13)0.0036 (14)0.0026 (15)
O90.0319 (13)0.092 (2)0.132 (3)0.0051 (14)0.0017 (15)0.014 (2)
O1W0.0481 (14)0.0512 (15)0.109 (2)0.0052 (12)0.0254 (14)0.0043 (15)
C20.0404 (16)0.0305 (14)0.0518 (17)0.0049 (12)0.0087 (13)0.0001 (13)
C40.0383 (15)0.0391 (15)0.0379 (15)0.0047 (13)0.0029 (12)0.0003 (13)
C50.0359 (15)0.0514 (18)0.0335 (14)0.0081 (13)0.0006 (12)0.0005 (13)
C60.0484 (18)0.055 (2)0.0412 (16)0.0143 (16)0.0003 (14)0.0005 (15)
C70.0536 (19)0.0390 (16)0.0463 (17)0.0105 (14)0.0007 (14)0.0005 (14)
C80.0467 (16)0.0356 (15)0.0313 (13)0.0078 (12)0.0034 (12)0.0016 (12)
C90.0341 (13)0.0355 (14)0.0297 (13)0.0004 (11)0.0048 (10)0.0002 (11)
C110.0462 (16)0.0283 (13)0.0328 (14)0.0022 (12)0.0003 (12)0.0024 (11)
C120.0483 (17)0.0340 (15)0.0576 (19)0.0033 (13)0.0040 (15)0.0097 (14)
C130.0377 (15)0.058 (2)0.0400 (16)0.0168 (14)0.0040 (12)0.0064 (14)
C140.0350 (15)0.068 (2)0.0330 (14)0.0156 (15)0.0009 (12)0.0018 (15)
Geometric parameters (Å, º) top
Co—O12.0541 (19)O6—H6B0.8246
Co—O32.1824 (19)O7—H7A0.8974
Co—O42.103 (2)O7—H7B0.8646
Co—O62.0876 (19)O1W—H1A0.8977
Co—O72.120 (2)O1W—H1B0.8981
Co—N32.089 (2)C2—H20.9300
N1—C21.331 (4)C4—C91.378 (4)
N1—C81.356 (4)C4—C51.406 (4)
N1—H10.8600C4—H40.9300
N3—C21.319 (4)C5—C61.391 (5)
N3—C91.390 (3)C6—C71.343 (5)
N4—O81.224 (4)C6—H60.9300
N4—O91.239 (4)C7—C81.392 (4)
N4—C51.449 (4)C7—H70.9300
O1—C111.248 (3)C8—C91.407 (4)
O2—C111.242 (3)C11—C121.516 (4)
O3—C121.417 (4)C12—H12A0.9700
O3—C131.424 (3)C12—H12B0.9700
O4—C141.254 (4)C13—C141.516 (4)
O5—C141.232 (4)C13—H13A0.9700
O6—H6A0.8914C13—H13B0.9700
O1—Co—O6164.69 (8)N1—C2—H2122.9
O1—Co—N3100.71 (8)C9—C4—C5114.8 (3)
O6—Co—N393.34 (8)C9—C4—H4122.6
O1—Co—O494.58 (8)C5—C4—H4122.6
O6—Co—O489.97 (8)C6—C5—C4123.7 (3)
N3—Co—O495.88 (8)C6—C5—N4118.7 (3)
O1—Co—O785.91 (8)C4—C5—N4117.5 (3)
O6—Co—O786.72 (8)C7—C6—C5121.5 (3)
N3—Co—O795.46 (9)C7—C6—H6119.2
O4—Co—O7168.35 (8)C5—C6—H6119.2
O1—Co—O378.26 (8)C6—C7—C8116.0 (3)
O6—Co—O388.50 (8)C6—C7—H7122.0
N3—Co—O3173.17 (8)C8—C7—H7122.0
O4—Co—O377.53 (7)N1—C8—C7130.1 (3)
O7—Co—O391.21 (8)N1—C8—C9106.3 (3)
C2—N1—C8106.8 (2)C7—C8—C9123.6 (3)
C2—N1—H1126.6C4—C9—N3131.2 (3)
C8—N1—H1126.6C4—C9—C8120.4 (3)
C2—N3—C9104.2 (2)N3—C9—C8108.4 (2)
C2—N3—Co121.71 (19)O2—C11—O1125.0 (3)
C9—N3—Co133.79 (18)O2—C11—C12116.5 (3)
O8—N4—O9122.3 (3)O1—C11—C12118.4 (3)
O8—N4—C5119.8 (3)O3—C12—C11112.6 (2)
O9—N4—C5117.9 (3)O3—C12—H12A109.1
C11—O1—Co117.63 (18)C11—C12—H12A109.1
C12—O3—Co109.02 (16)O3—C12—H12B109.1
C13—O3—Co111.03 (16)C11—C12—H12B109.1
C14—O4—Co117.68 (19)H12A—C12—H12B107.8
C12—O3—C13115.5 (2)O3—C13—C14112.5 (2)
Co—O6—H6A112.8O3—C13—H13A109.1
Co—O6—H6B123.3C14—C13—H13A109.1
H6A—O6—H6B118.7O3—C13—H13B109.1
Co—O7—H7A111.8C14—C13—H13B109.1
Co—O7—H7B133.0H13A—C13—H13B107.8
H7A—O7—H7B106.9O5—C14—O4125.7 (3)
H1A—O1W—H1B111.4O5—C14—C13115.8 (3)
N3—C2—N1114.2 (3)O4—C14—C13118.6 (3)
N3—C2—H2122.9
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1···O2i0.861.882.715 (3)164
O1W—H1A···O20.901.862.746 (3)171
O1W—H1B···O80.902.072.891 (4)151
O6—H6A···O5ii0.891.762.621 (3)162
O6—H6B···O9iii0.822.182.998 (3)173
O7—H7A···O1Wiv0.901.822.709 (3)171
O7—H7B···O4ii0.861.992.853 (3)174
C2—H2···O60.932.543.069 (4)116
C2—H2···O5v0.932.313.199 (5)160
C7—H7···O1Wi0.932.583.498 (4)168
Symmetry codes: (i) x, y+1, z; (ii) x, y+3/2, z+1/2; (iii) x+1, y, z; (iv) x+1, y+1, z+1; (v) x+2, y+1/2, z+1/2.
 

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