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In the title compound, [Co(C7H4ClO2)2(C6H6N2O)2(H2O)2], the CoII atom lies on a centre of inversion and is coordinated in a distorted octa­hedral geometry by two 4-chloro­benzoate anions, two nicotinamide mol­ecules and two water mol­ecules, all of which act as monodentate ligands. Inter­molecular O—H...O and N—H...O hydrogen bonds link the mol­ecules into two-dimensional sheets.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807018442/bi2184sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807018442/bi2184Isup2.hkl
Contains datablock I

CCDC reference: 646740

Key indicators

  • Single-crystal X-ray study
  • T = 294 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.046
  • wR factor = 0.131
  • Data-to-parameter ratio = 14.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C5
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 1 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 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); 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(4-chlorobenzoato-κO)bis(nicotinamide-κN)cobalt(II) top
Crystal data top
[Co(C7H4ClO2)2(C6H6N2O)2(H2O)2]Z = 1
Mr = 650.32F(000) = 333
Triclinic, P1Dx = 1.527 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.5945 (2) ÅCell parameters from 25 reflections
b = 9.9333 (2) Åθ = 2.9–21.5°
c = 10.0701 (3) ŵ = 0.85 mm1
α = 78.90 (1)°T = 294 K
β = 86.84 (1)°Block, pink
γ = 71.55 (2)°0.30 × 0.25 × 0.20 mm
V = 707.13 (9) Å3
Data collection top
Enraf–Nonius TurboCAD-4
diffractometer
2259 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.030
Graphite monochromatorθmax = 26.3°, θmin = 3.9°
ω scansh = 90
Absorption correction: ψ scan
(North et al., 1968)
k = 1211
Tmin = 0.788, Tmax = 0.842l = 1212
3086 measured reflections3 standard reflections every 120 min
2862 independent reflections intensity decay: 1%
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)] = 0.046Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.131H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0749P)2 + 0.3061P]
where P = (Fo2 + 2Fc2)/3
2862 reflections(Δ/σ)max < 0.001
203 parametersΔρmax = 0.71 e Å3
8 restraintsΔρmin = 0.71 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
Co0.00000.00000.00000.0295 (2)
Cl0.5134 (2)0.28058 (17)0.59966 (15)0.0891 (5)
O10.1221 (3)0.0178 (2)0.1724 (2)0.0380 (5)
O20.1240 (3)0.1524 (3)0.2693 (3)0.0512 (7)
O30.4335 (3)0.3400 (3)0.0097 (3)0.0516 (7)
O40.2730 (3)0.0739 (3)0.0791 (3)0.0395 (5)
H410.365 (5)0.159 (3)0.038 (4)0.076 (15)*
H420.233 (7)0.095 (5)0.153 (4)0.11 (2)*
N10.0034 (3)0.2141 (3)0.0932 (3)0.0332 (6)
N20.3289 (5)0.5587 (3)0.1394 (4)0.0532 (9)
H210.247 (4)0.635 (3)0.192 (4)0.063 (14)*
H220.419 (4)0.585 (4)0.110 (4)0.062 (13)*
C10.0477 (4)0.0947 (3)0.2576 (3)0.0333 (7)
C20.1703 (4)0.1280 (3)0.3502 (3)0.0323 (7)
C30.3526 (5)0.1185 (4)0.3151 (3)0.0401 (8)
H30.40390.08030.23930.048*
C40.4580 (5)0.1653 (4)0.3917 (4)0.0477 (9)
H40.57910.16110.36680.057*
C50.3828 (5)0.2177 (4)0.5045 (4)0.0470 (9)
C60.2054 (6)0.2217 (5)0.5455 (4)0.0587 (11)
H60.15820.25350.62510.070*
C70.0995 (5)0.1782 (5)0.4672 (4)0.0481 (9)
H70.02140.18250.49300.058*
C80.1421 (5)0.3068 (4)0.1721 (4)0.0406 (8)
H80.24210.27720.18850.049*
C90.1427 (5)0.4436 (4)0.2297 (4)0.0488 (9)
H90.24180.50570.28380.059*
C100.0049 (5)0.4880 (4)0.2067 (4)0.0457 (9)
H100.00690.58050.24500.055*
C110.1499 (4)0.3941 (3)0.1261 (3)0.0333 (7)
C120.1394 (4)0.2579 (3)0.0716 (3)0.0339 (7)
H120.23690.19370.01730.041*
C130.3163 (5)0.4294 (4)0.0881 (4)0.0391 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.0219 (3)0.0327 (4)0.0366 (4)0.0108 (2)0.0029 (2)0.0083 (2)
Cl0.0809 (9)0.1190 (12)0.0936 (10)0.0441 (8)0.0215 (7)0.0536 (9)
O10.0301 (11)0.0413 (13)0.0426 (13)0.0073 (10)0.0068 (10)0.0126 (10)
O20.0274 (12)0.0729 (18)0.0569 (16)0.0136 (12)0.0013 (11)0.0239 (14)
O30.0386 (14)0.0404 (14)0.0793 (19)0.0166 (12)0.0197 (13)0.0069 (13)
O40.0266 (12)0.0438 (14)0.0483 (14)0.0095 (10)0.0005 (10)0.0114 (11)
N10.0259 (13)0.0349 (14)0.0410 (15)0.0116 (11)0.0042 (11)0.0071 (12)
N20.051 (2)0.0397 (18)0.076 (2)0.0263 (16)0.0145 (17)0.0032 (16)
C10.0283 (15)0.0352 (17)0.0354 (17)0.0104 (13)0.0030 (13)0.0026 (14)
C20.0293 (15)0.0350 (17)0.0325 (16)0.0103 (13)0.0020 (12)0.0050 (13)
C30.0320 (17)0.053 (2)0.0380 (18)0.0135 (15)0.0021 (14)0.0137 (15)
C40.0341 (18)0.060 (2)0.053 (2)0.0182 (17)0.0013 (16)0.0139 (19)
C50.046 (2)0.053 (2)0.048 (2)0.0189 (18)0.0115 (17)0.0156 (17)
C60.053 (2)0.081 (3)0.044 (2)0.014 (2)0.0022 (18)0.031 (2)
C70.0344 (18)0.070 (3)0.044 (2)0.0177 (18)0.0053 (15)0.0188 (18)
C80.0273 (16)0.048 (2)0.0462 (19)0.0122 (14)0.0068 (14)0.0054 (16)
C90.0366 (19)0.043 (2)0.059 (2)0.0065 (16)0.0143 (17)0.0027 (17)
C100.044 (2)0.0330 (18)0.057 (2)0.0111 (15)0.0049 (17)0.0005 (16)
C110.0297 (16)0.0325 (16)0.0401 (17)0.0112 (13)0.0025 (13)0.0108 (13)
C120.0264 (15)0.0370 (17)0.0391 (17)0.0102 (13)0.0044 (13)0.0070 (14)
C130.0352 (17)0.0358 (18)0.051 (2)0.0144 (15)0.0010 (15)0.0131 (15)
Geometric parameters (Å, º) top
Co—O12.074 (2)C2—C31.388 (5)
Co—O1i2.074 (2)C3—C41.375 (5)
Co—O4i2.134 (2)C3—H30.930
Co—O42.134 (2)C4—C51.362 (5)
Co—N12.146 (3)C4—H40.930
Co—N1i2.146 (3)C5—C61.378 (6)
Cl—C51.738 (4)C6—H60.930
O1—C11.251 (4)C7—C61.369 (5)
O2—C11.257 (4)C7—H70.930
O3—C131.229 (4)C8—C91.370 (5)
O4—H410.95 (3)C8—H80.930
O4—H420.90 (4)C9—H90.930
N1—C81.336 (4)C10—C91.373 (5)
N1—C121.331 (4)C10—H100.930
N2—C131.319 (4)C11—C101.378 (5)
N2—H210.91 (3)C11—C121.384 (4)
N2—H220.89 (4)C11—C131.501 (4)
C1—C21.502 (4)C12—H120.930
C2—C71.383 (5)
O1—Co—O1i180.00 (6)C4—C3—H3119.7
O1—Co—O4i92.53 (9)C2—C3—H3119.7
O1i—Co—O4i87.47 (9)C5—C4—C3119.2 (3)
O1—Co—O487.47 (9)C5—C4—H4120.4
O1i—Co—O492.53 (9)C3—C4—H4120.4
O4i—Co—O4180.00 (14)C4—C5—C6121.6 (3)
O1—Co—N190.35 (9)C4—C5—Cl119.4 (3)
O1i—Co—N1i90.35 (9)C6—C5—Cl119.0 (3)
O1i—Co—N189.65 (9)C7—C6—C5119.0 (4)
O1—Co—N1i89.65 (9)C7—C6—H6120.5
O4i—Co—N192.93 (9)C5—C6—H6120.5
O4—Co—N1i92.93 (9)C6—C7—C2120.7 (3)
O4—Co—N187.07 (9)C6—C7—H7119.6
O4i—Co—N1i87.07 (9)C2—C7—H7119.6
N1—Co—N1i180.0N1—C8—C9122.6 (3)
C1—O1—Co127.1 (2)N1—C8—H8118.7
Co—O4—H41123 (3)C9—C8—H8118.7
Co—O4—H4293 (4)C8—C9—C10119.2 (3)
H41—O4—H42106 (3)C8—C9—H9120.4
C8—N1—Co123.4 (2)C10—C9—H9120.4
C12—N1—C8117.9 (3)C9—C10—C11119.3 (3)
C12—N1—Co118.7 (2)C9—C10—H10120.4
C13—N2—H21129 (3)C11—C10—H10120.4
C13—N2—H22118 (3)C10—C11—C12117.9 (3)
H21—N2—H22111 (3)C10—C11—C13125.1 (3)
O1—C1—O2125.2 (3)C12—C11—C13117.0 (3)
O1—C1—C2118.6 (3)N1—C12—C11123.2 (3)
O2—C1—C2116.1 (3)N1—C12—H12118.4
C7—C2—C3118.9 (3)C11—C12—H12118.4
C7—C2—C1120.4 (3)O3—C13—N2122.3 (3)
C3—C2—C1120.5 (3)O3—C13—C11119.9 (3)
C4—C3—C2120.5 (3)N2—C13—C11117.8 (3)
O4i—Co—O1—C122.0 (3)O2—C1—C2—C3155.5 (3)
O4—Co—O1—C1158.0 (3)C1—C2—C3—C4172.3 (3)
N1—Co—O1—C170.9 (3)C7—C2—C3—C43.3 (5)
N1i—Co—O1—C1109.1 (3)C1—C2—C7—C6173.8 (4)
O1—Co—N1—C1237.4 (2)C3—C2—C7—C61.8 (6)
O1i—Co—N1—C12142.6 (2)C2—C3—C4—C51.6 (6)
O4i—Co—N1—C12130.0 (2)C3—C4—C5—C61.6 (6)
O4—Co—N1—C1250.0 (2)C3—C4—C5—Cl178.6 (3)
O1—Co—N1—C8142.4 (3)C4—C5—C6—C73.1 (7)
O1i—Co—N1—C837.6 (3)Cl—C5—C6—C7177.1 (3)
O4i—Co—N1—C849.9 (3)C2—C7—C6—C51.4 (7)
O4—Co—N1—C8130.1 (3)N1—C8—C9—C100.3 (6)
Co—O1—C1—O215.5 (5)C11—C10—C9—C80.1 (6)
Co—O1—C1—C2161.5 (2)C12—C11—C10—C90.0 (5)
Co—N1—C8—C9179.3 (3)C13—C11—C10—C9177.7 (3)
Co—N1—C12—C11179.4 (2)C10—C11—C12—N10.2 (5)
C8—N1—C12—C110.4 (5)C13—C11—C12—N1177.7 (3)
C12—N1—C8—C90.5 (5)C10—C11—C13—N22.5 (5)
O1—C1—C2—C7162.7 (3)C12—C11—C13—N2179.8 (3)
O2—C1—C2—C720.0 (5)C10—C11—C13—O3176.2 (4)
O1—C1—C2—C321.8 (5)C12—C11—C13—O31.5 (5)
Symmetry code: (i) x, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H42···O2i0.90 (4)1.74 (5)2.632 (4)167 (5)
O4—H41···O3ii0.95 (3)1.95 (3)2.887 (4)169 (3)
N2—H21···O2iii0.91 (3)2.03 (3)2.885 (4)155 (3)
N2—H22···O3iv0.89 (4)2.07 (4)2.923 (5)161 (3)
Symmetry codes: (i) x, y, z; (ii) x+1, y, z; (iii) x, y+1, z; (iv) x+1, y+1, z.
 

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