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In the title coordination polymer, [Co(IDA)Cl]n (IDA is the imidazolyl-1,3-diyldiacetate anion, C7H7N2O4), each Co2+ cation has an octa­hedral geometry, defined by four O atoms from four different IDA anions and two Cl anions. The IDA anion serves as a bridging ligand to link the Co2+ cations into a two-dimensional layer structure. The Co atom lies on a centre of symmetry. The Cl atom and one CH group of the imidazole ring lie on twofold rotation axes.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806047775/hk2160sup1.cif
Contains datablocks 1, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806047775/hk2160Isup2.hkl
Contains datablock I

CCDC reference: 630006

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C)= 0.003 Å
  • R factor = 0.028
  • wR factor = 0.072
  • Data-to-parameter ratio = 14.8

checkCIF/PLATON results

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Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Poly[chloro-µ-(imidazolyl-1,3-diyldiacetato-κ4O:O':O'':O''')cobalt(II)] top
Crystal data top
[Co(C7H7N2O4)Cl]F(000) = 556
Mr = 277.53Dx = 1.999 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 3710 reflections
a = 7.7105 (15) Åθ = 3.2–27.4°
b = 16.322 (3) ŵ = 2.14 mm1
c = 8.0745 (16) ÅT = 295 K
β = 114.85 (3)°Prism, pink
V = 922.1 (4) Å30.30 × 0.26 × 0.16 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID IP
diffractometer
1052 independent reflections
Radiation source: fine-focus sealed tube919 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.036
Detector resolution: 10 pixels mm-1θmax = 27.4°, θmin = 3.2°
ω scansh = 89
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 2121
Tmin = 0.535, Tmax = 0.715l = 1010
4407 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)] = 0.028Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.072H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.0341P)2 + 0.88P]
where P = (Fo2 + 2Fc2)/3
1052 reflections(Δ/σ)max < 0.001
71 parametersΔρmax = 0.53 e Å3
0 restraintsΔρmin = 0.39 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
Co10.00000.50000.50000.02379 (15)
Cl10.00000.39681 (5)0.25000.0354 (2)
O10.2393 (2)0.55798 (10)0.19173 (19)0.0303 (4)
O20.1820 (2)0.57317 (10)0.44166 (19)0.0275 (3)
N10.4832 (2)0.66961 (11)0.6109 (2)0.0220 (4)
C10.2731 (3)0.58470 (13)0.3480 (3)0.0217 (4)
C20.4506 (3)0.63944 (14)0.4298 (3)0.0246 (4)
H2A0.56150.60860.43820.030*
H2B0.43510.68570.34930.030*
C30.50000.62227 (19)0.75000.0263 (6)
H30.50000.56530.75000.032*
C40.4897 (3)0.74993 (13)0.6624 (3)0.0285 (5)
H40.48160.79570.59080.034*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0171 (2)0.0297 (3)0.0236 (2)0.00121 (15)0.00762 (16)0.00757 (15)
Cl10.0403 (5)0.0350 (4)0.0322 (4)0.0000.0167 (3)0.000
O10.0251 (8)0.0456 (10)0.0213 (7)0.0108 (7)0.0108 (6)0.0105 (6)
O20.0258 (8)0.0346 (9)0.0246 (7)0.0064 (6)0.0129 (6)0.0017 (6)
N10.0211 (8)0.0260 (9)0.0173 (8)0.0017 (7)0.0065 (6)0.0008 (6)
C10.0181 (9)0.0242 (10)0.0219 (9)0.0009 (8)0.0075 (7)0.0010 (8)
C20.0216 (10)0.0342 (12)0.0185 (9)0.0048 (8)0.0089 (7)0.0051 (8)
C30.0305 (16)0.0216 (15)0.0231 (14)0.0000.0076 (11)0.000
C40.0336 (12)0.0234 (11)0.0267 (10)0.0026 (9)0.0108 (8)0.0014 (8)
Geometric parameters (Å, º) top
Co1—O22.0426 (15)N1—C31.324 (2)
Co1—O2i2.0426 (15)N1—C41.370 (3)
Co1—O1ii2.0726 (16)N1—C21.461 (2)
Co1—O1iii2.0726 (16)C1—C21.532 (3)
Co1—Cl1i2.6290 (7)C2—H2A0.9700
Co1—Cl12.6290 (7)C2—H2B0.9700
O1—C11.254 (2)C3—H30.9300
O2—C11.245 (2)C4—H40.9300
Cl1i—Co1—Cl1180.0C3—N1—C4108.84 (18)
O2—Co1—O2i180.0C3—N1—C2124.53 (19)
O2—Co1—O1ii92.46 (6)C4—N1—C2126.53 (17)
O2i—Co1—O1ii87.54 (6)O2—C1—O1128.83 (19)
O2—Co1—O1iii87.54 (6)O2—C1—C2117.14 (17)
O2i—Co1—O1iii92.46 (6)O1—C1—C2114.03 (17)
O1ii—Co1—O1iii180.0N1—C2—C1112.02 (16)
O2—Co1—Cl1i91.38 (5)N1—C2—H2A109.2
O2i—Co1—Cl1i88.62 (5)C1—C2—H2A109.2
O1ii—Co1—Cl1i89.64 (5)N1—C2—H2B109.2
O1iii—Co1—Cl1i90.36 (5)C1—C2—H2B109.2
O2—Co1—Cl188.62 (5)H2A—C2—H2B107.9
O2i—Co1—Cl191.38 (5)N1iv—C3—N1108.6 (3)
O1ii—Co1—Cl190.36 (5)N1iv—C3—H3125.7
O1iii—Co1—Cl189.64 (5)N1—C3—H3125.7
Co1—Cl1—Co1ii100.32 (3)C4iv—C4—N1106.86 (11)
C1—O1—Co1ii130.82 (13)C4iv—C4—H4126.6
C1—O2—Co1147.85 (14)N1—C4—H4126.6
O2—Co1—Cl1—Co1ii38.57 (4)Co1ii—O1—C1—O211.5 (3)
O2i—Co1—Cl1—Co1ii141.43 (4)Co1ii—O1—C1—C2167.81 (14)
O1ii—Co1—Cl1—Co1ii53.88 (4)C3—N1—C2—C155.2 (2)
O1iii—Co1—Cl1—Co1ii126.12 (4)C4—N1—C2—C1120.5 (2)
O1ii—Co1—O2—C189.3 (3)O2—C1—C2—N10.1 (3)
O1iii—Co1—O2—C190.7 (3)O1—C1—C2—N1179.50 (18)
Cl1i—Co1—O2—C1179.0 (3)C4—N1—C3—N1iv0.10 (11)
Cl1—Co1—O2—C11.0 (3)C2—N1—C3—N1iv176.3 (2)
Co1—O2—C1—O125.2 (4)C3—N1—C4—C4iv0.3 (3)
Co1—O2—C1—C2155.50 (19)C2—N1—C4—C4iv176.0 (2)
Symmetry codes: (i) x, y+1, z+1; (ii) x, y, z+1/2; (iii) x, y+1, z+1/2; (iv) x+1, y, z+3/2.
 

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