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In the centrosymmetric title compound, [Co(C11H9N2O4)2(H2O)4]·0.5H2O, the CoII complex has a distorted octa­hedral coordination geometry with two monodentate ligands and four water mol­ecules. The crystal packing is stabilized by inter­molecular O—H...O and C—H...O hydrogen bonds and a π–π stacking inter­action.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806049920/is2086sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806049920/is2086Isup2.hkl
Contains datablock I

CCDC reference: 630019

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.004 Å
  • Disorder in solvent or counterion
  • R factor = 0.045
  • wR factor = 0.103
  • Data-to-parameter ratio = 11.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 200 Deg. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 25.00 Perc.
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 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXL97.

Tetraaquabis(1,3-benzimidazol-3-ium-1,3-diacetato)cobalt(II) hemihydrate top
Crystal data top
[Co(C11H9N2O4)2(H2O)4]·0.5H2OZ = 1
Mr = 606.41F(000) = 314
Triclinic, P1Dx = 1.582 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.4237 (9) ÅCell parameters from 205 reflections
b = 9.4197 (11) Åθ = 2.2–25.1°
c = 9.6478 (11) ŵ = 0.75 mm1
α = 81.432 (2)°T = 273 K
β = 75.952 (2)°Block, red
γ = 77.838 (2)°0.22 × 0.14 × 0.10 mm
V = 636.38 (13) Å3
Data collection top
Siemens SMART CCD area-detector
diffractometer
2224 independent reflections
Radiation source: fine-focus sealed tube2019 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.016
ω and φ scansθmax = 25.1°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 87
Tmin = 0.853, Tmax = 0.929k = 117
3375 measured reflectionsl = 1111
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)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.103H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.0489P)2 + 0.3708P]
where P = (Fo2 + 2Fc2)/3
2224 reflections(Δ/σ)max < 0.001
187 parametersΔρmax = 0.37 e Å3
3 restraintsΔρmin = 0.29 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*/UeqOcc. (<1)
Co11.00000.00000.50000.02728 (19)
O10.9352 (3)0.0984 (2)0.3074 (2)0.0383 (5)
O20.9013 (4)0.0800 (2)0.1923 (2)0.0506 (6)
O30.4137 (3)0.6480 (3)0.3755 (3)0.0516 (6)
O40.5434 (3)0.7848 (2)0.4780 (2)0.0434 (6)
O50.9401 (3)0.2046 (2)0.5792 (2)0.0361 (5)
H5A0.98080.18280.65610.054*
H5B0.82740.25140.58970.054*
O60.7169 (3)0.0306 (2)0.5723 (2)0.0383 (5)
H6A0.69320.10280.54120.057*
H6B0.64860.05120.55370.057*
O70.6169 (15)0.0615 (11)0.8695 (9)0.056 (3)0.25
H7A0.71540.00870.82540.084*0.25
H7B0.50960.05110.86150.084*0.25
N10.7378 (3)0.3103 (2)0.1477 (2)0.0311 (6)
N20.7496 (3)0.5086 (2)0.2345 (2)0.0299 (5)
C90.8725 (4)0.0484 (3)0.2190 (3)0.0326 (7)
C80.7411 (5)0.1559 (3)0.1372 (4)0.0414 (8)
H8A0.77880.13870.03670.050*
H8B0.61400.13620.17300.050*
C10.7382 (4)0.3684 (3)0.2650 (3)0.0322 (7)
H10.73150.31760.35600.039*
C70.7537 (4)0.5463 (3)0.0888 (3)0.0293 (6)
C60.7456 (4)0.4209 (3)0.0337 (3)0.0286 (6)
C50.7423 (4)0.4207 (3)0.1096 (3)0.0375 (7)
H50.73380.33720.14660.045*
C40.7521 (5)0.5510 (4)0.1933 (3)0.0468 (8)
H40.75010.55580.28990.056*
C30.7651 (5)0.6767 (4)0.1391 (4)0.0479 (9)
H30.77380.76200.20080.057*
C20.7656 (4)0.6784 (3)0.0031 (4)0.0416 (8)
H20.77330.76230.03980.050*
C100.7468 (4)0.6069 (3)0.3378 (3)0.0365 (7)
H10A0.82540.67820.29130.044*
H10B0.80160.55130.41540.044*
C110.5504 (4)0.6869 (3)0.4008 (3)0.0317 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0288 (3)0.0226 (3)0.0330 (3)0.0009 (2)0.0116 (2)0.0084 (2)
O10.0508 (13)0.0281 (11)0.0426 (12)0.0062 (9)0.0241 (10)0.0028 (9)
O20.0771 (18)0.0259 (12)0.0561 (15)0.0017 (11)0.0318 (13)0.0096 (10)
O30.0343 (12)0.0585 (15)0.0698 (16)0.0042 (11)0.0197 (11)0.0356 (13)
O40.0402 (12)0.0363 (13)0.0574 (14)0.0010 (10)0.0087 (11)0.0277 (11)
O50.0361 (11)0.0310 (11)0.0444 (12)0.0022 (9)0.0160 (9)0.0136 (9)
O60.0325 (11)0.0313 (11)0.0535 (13)0.0038 (9)0.0113 (10)0.0121 (10)
O70.084 (8)0.056 (6)0.031 (5)0.021 (5)0.000 (5)0.021 (4)
N10.0423 (14)0.0228 (12)0.0304 (13)0.0025 (10)0.0125 (11)0.0067 (10)
N20.0316 (13)0.0275 (13)0.0321 (13)0.0004 (10)0.0086 (10)0.0140 (10)
C90.0393 (17)0.0279 (16)0.0322 (16)0.0071 (13)0.0094 (13)0.0040 (12)
C80.057 (2)0.0261 (16)0.0493 (19)0.0053 (14)0.0264 (16)0.0084 (14)
C10.0373 (16)0.0295 (16)0.0291 (15)0.0007 (13)0.0091 (13)0.0057 (12)
C70.0230 (14)0.0317 (16)0.0320 (15)0.0000 (12)0.0057 (11)0.0068 (12)
C60.0252 (14)0.0292 (15)0.0311 (15)0.0008 (12)0.0080 (12)0.0073 (12)
C50.0378 (17)0.0423 (18)0.0331 (16)0.0003 (14)0.0113 (13)0.0100 (14)
C40.046 (2)0.061 (2)0.0317 (17)0.0072 (17)0.0105 (15)0.0010 (16)
C30.045 (2)0.048 (2)0.046 (2)0.0133 (16)0.0099 (16)0.0148 (16)
C20.0384 (18)0.0327 (18)0.053 (2)0.0079 (14)0.0090 (15)0.0007 (15)
C100.0345 (16)0.0344 (17)0.0448 (18)0.0002 (13)0.0120 (14)0.0204 (14)
C110.0347 (16)0.0277 (16)0.0327 (16)0.0010 (12)0.0088 (13)0.0104 (13)
Geometric parameters (Å, º) top
Co1—O12.0677 (19)N2—C71.392 (4)
Co1—O1i2.0677 (19)N2—C101.452 (3)
Co1—O5i2.0995 (19)C1—H10.9300
Co1—O52.0995 (19)C2—C31.375 (5)
Co1—O62.114 (2)C2—C71.394 (4)
Co1—O6i2.114 (2)C2—H20.9300
O1—C91.253 (3)C3—C41.394 (5)
O2—C91.238 (3)C3—H30.9300
O3—C111.236 (4)C4—C51.371 (4)
O4—C111.254 (3)C4—H40.9300
O5—H5A0.85C5—C61.389 (4)
O5—H5B0.85C5—H50.9300
O6—H6A0.85C6—C71.384 (4)
O6—H6B0.85C8—C91.523 (4)
O7—H7A0.85C8—H8A0.9700
O7—H7B0.85C8—H8B0.9700
N1—C11.330 (4)C10—C111.519 (4)
N1—C61.397 (4)C10—H10A0.9700
N1—C81.468 (3)C10—H10B0.9700
N2—C11.325 (4)
O1i—Co1—O1180.0C9—C8—H8A108.6
O1i—Co1—O5i90.24 (8)N1—C8—H8B108.6
O1—Co1—O5i89.76 (8)C9—C8—H8B108.6
O1i—Co1—O589.76 (8)H8A—C8—H8B107.5
O1—Co1—O590.24 (8)N2—C1—N1110.6 (3)
O5i—Co1—O5180.0N2—C1—H1124.7
O1i—Co1—O691.42 (8)N1—C1—H1124.7
O1—Co1—O688.58 (8)C6—C7—N2106.6 (2)
O5i—Co1—O687.27 (8)C6—C7—C2122.1 (3)
O5—Co1—O692.73 (8)N2—C7—C2131.3 (3)
O1i—Co1—O6i88.58 (8)C7—C6—C5121.8 (3)
O1—Co1—O6i91.42 (8)C7—C6—N1106.8 (2)
O5i—Co1—O6i92.73 (8)C5—C6—N1131.4 (3)
O5—Co1—O6i87.27 (8)C4—C5—C6115.9 (3)
O6—Co1—O6i180.0C4—C5—H5122.0
C9—O1—Co1129.60 (19)C6—C5—H5122.0
Co1—O5—H5A101.1C5—C4—C3122.5 (3)
Co1—O5—H5B117.8C5—C4—H4118.8
H5A—O5—H5B114.7C3—C4—H4118.8
Co1—O6—H6A114.1C2—C3—C4121.9 (3)
Co1—O6—H6B106.2C2—C3—H3119.0
H6A—O6—H6B115.4C4—C3—H3119.0
H7A—O7—H7B119.4C3—C2—C7115.7 (3)
C1—N1—C6107.8 (2)C3—C2—H2122.1
C1—N1—C8126.3 (2)C7—C2—H2122.1
C6—N1—C8125.9 (2)N2—C10—C11113.7 (2)
C1—N2—C7108.3 (2)N2—C10—H10A108.8
C1—N2—C10125.4 (3)C11—C10—H10A108.8
C7—N2—C10126.2 (2)N2—C10—H10B108.8
O2—C9—O1127.4 (3)C11—C10—H10B108.8
O2—C9—C8115.5 (3)H10A—C10—H10B107.7
O1—C9—C8117.0 (3)O3—C11—O4126.2 (3)
N1—C8—C9114.8 (2)O3—C11—C10118.0 (3)
N1—C8—H8A108.6O4—C11—C10115.8 (3)
Symmetry code: (i) x+2, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5A···O2i0.851.922.744 (3)163
O5—H5B···O3ii0.851.822.666 (3)176
O6—H6A···O4iii0.851.942.738 (3)157
O6—H6B···O4ii0.851.912.750 (3)169
O7—H7A···O60.852.522.993 (9)116
C1—H1···O10.932.322.681 (3)102
C1—H1···O3ii0.932.593.367 (4)141
C1—H1···O4ii0.932.543.208 (4)129
C10—H10A···O2iv0.972.463.375 (4)157
Symmetry codes: (i) x+2, y, z+1; (ii) x+1, y+1, z+1; (iii) x, y1, z; (iv) x, y+1, z.
 

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