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The CoII atom in the title complex, [Co(CHO2)2(C5H5N)2(H2O)2], has an octahedral coordination geometry involving two O atoms of formate ligands, two pyridine N atoms and two water mol­ecules. The Co atom lies on an inversion center. A supramolecular three-dimensional network structure is constructed by hydrogen bonds and π–π stacking interactions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804011572/ww6206sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804011572/ww6206Isup2.hkl
Contains datablock I

CCDC reference: 242050

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.045
  • wR factor = 0.128
  • Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
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 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 1 ALERT type 4 Improvement, methodology, query or suggestion

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.

Diaquadiformatodipyridinecobalt(II) top
Crystal data top
[Co(CHO2)2(C5H5N)2(H2O)2]F(000) = 708
Mr = 343.20Dx = 1.590 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 4837 reflections
a = 16.564 (6) Åθ = 3.2–27.5°
b = 6.300 (2) ŵ = 1.23 mm1
c = 14.597 (6) ÅT = 293 K
β = 109.73 (2)°Prism, pink
V = 1433.7 (9) Å30.45 × 0.36 × 0.22 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1641 independent reflections
Radiation source: fine-focus sealed tube1488 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.042
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.2°
ω scansh = 2121
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 78
Tmin = 0.602, Tmax = 0.766l = 1818
5339 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)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.128H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.0875P)2 + 0.7449P]
where P = (Fo2 + 2Fc2)/3
1641 reflections(Δ/σ)max < 0.001
103 parametersΔρmax = 0.87 e Å3
3 restraintsΔρmin = 0.54 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.25000.75000.50000.0298 (2)
N10.3844 (1)0.6701 (3)0.5606 (1)0.0359 (4)
O10.2671 (1)1.0300 (2)0.5800 (1)0.0403 (4)
O20.2968 (2)1.2093 (3)0.7187 (1)0.0489 (5)
O1W0.2211 (1)0.5685 (3)0.6092 (1)0.0405 (4)
C10.4115 (2)0.4726 (4)0.5866 (2)0.0433 (5)
C20.4970 (2)0.4219 (5)0.6294 (2)0.0524 (6)
C30.5576 (2)0.5792 (5)0.6444 (2)0.0571 (7)
C40.5305 (2)0.7808 (5)0.6160 (3)0.0537 (8)
C50.4437 (2)0.8220 (4)0.5749 (2)0.0440 (5)
C60.2951 (2)1.0450 (4)0.6697 (2)0.0380 (5)
H10.37100.36460.57540.052*
H20.51340.28280.64790.063*
H30.61570.54890.67330.068*
H40.57020.88990.62420.064*
H50.42600.96040.55650.053*
H60.31720.92200.70420.046*
H1W10.245 (2)0.451 (3)0.632 (2)0.061*
H1W20.209 (2)0.633 (4)0.655 (2)0.061*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0336 (3)0.0282 (3)0.0272 (3)0.0006 (1)0.0098 (2)0.0005 (1)
N10.0340 (9)0.036 (1)0.0372 (9)0.0006 (8)0.0116 (8)0.0010 (8)
O10.0528 (9)0.0330 (8)0.0322 (7)0.0015 (7)0.0104 (7)0.0017 (6)
O20.072 (1)0.0381 (8)0.038 (1)0.0028 (9)0.0209 (9)0.0069 (7)
O1W0.0530 (9)0.0340 (8)0.0380 (8)0.0040 (7)0.0201 (7)0.0057 (6)
C10.044 (1)0.038 (1)0.047 (1)0.002 (1)0.014 (1)0.003 (1)
C20.051 (1)0.046 (1)0.055 (1)0.012 (1)0.011 (1)0.007 (1)
C30.039 (1)0.069 (2)0.058 (2)0.008 (1)0.009 (1)0.000 (1)
C40.037 (1)0.058 (2)0.061 (2)0.009 (1)0.010 (1)0.002 (1)
C50.039 (1)0.038 (1)0.051 (1)0.003 (1)0.010 (1)0.000 (1)
C60.047 (1)0.031 (1)0.037 (1)0.0032 (9)0.0154 (9)0.0025 (8)
Geometric parameters (Å, º) top
Co1—N12.159 (2)O1W—H1W20.86 (3)
Co1—O12.081 (2)C1—C21.378 (4)
Co1—O1W2.143 (2)C1—H10.9300
O1—C61.236 (3)C2—C31.375 (4)
O2—C61.253 (3)C2—H20.9300
Co1—N1i2.159 (2)C3—C41.364 (4)
Co1—O1i2.081 (2)C3—H30.9300
Co1—O1Wi2.143 (2)C4—C51.383 (4)
N1—C11.334 (3)C4—H40.9300
N1—C51.337 (3)C5—H50.9300
O1W—H1W10.86 (3)C6—H60.9300
N1—Co1—N1i180.0O1—C6—H6116.7
O1—Co1—N192.37 (7)O2—C6—H6116.7
O1i—Co1—N187.63 (7)O1Wi—Co1—N1i91.68 (7)
O1i—Co1—O1180.0O1W—Co1—N1i88.32 (7)
O1i—Co1—O1W86.70 (7)C1—N1—Co1122.4 (2)
O1—Co1—O1W93.30 (7)C1—N1—C5117.6 (2)
O1W—Co1—N191.68 (7)C1—C2—H2120.4
O1Wi—Co1—N188.32 (7)C2—C1—H1118.6
O1Wi—Co1—O1W180.0C2—C3—H3120.9
O1—C6—O2126.6 (2)C3—C2—C1119.3 (3)
O1i—Co1—N1i92.37 (7)C3—C2—H2120.4
O1—Co1—N1i87.63 (7)C3—C4—C5119.6 (3)
O1i—Co1—O1Wi93.30 (7)C3—C4—H4120.2
O1—Co1—O1Wi86.70 (7)C4—C3—C2118.3 (2)
Co1—O1W—H1W2120 (2)C4—C3—H3120.9
Co1—O1W—H1W1124 (2)C4—C5—H5118.8
N1—C1—C2122.8 (2)C5—N1—Co1120.0 (2)
N1—C1—H1118.6C5—C4—H4120.2
N1—C5—C4122.4 (3)C6—O1—Co1126.2 (2)
N1—C5—H5118.8H1W2—O1W—H1W1108 (2)
Co1—N1—C1—C2177.0 (2)O1W—Co1—N1—C146.0 (2)
Co1—N1—C5—C4178.1 (2)O1Wi—Co1—N1—C547.2 (2)
Co1—O1—C6—O2171.5 (2)O1W—Co1—N1—C5132.8 (2)
N1—Co1—O1—C659.7 (2)O1Wi—Co1—O1—C6147.9 (2)
N1i—Co1—O1—C6120.3 (2)O1W—Co1—O1—C632.1 (2)
N1—C1—C2—C31.4 (4)C1—N1—C5—C40.7 (4)
O1i—Co1—N1—C140.7 (2)C1—C2—C3—C40.1 (4)
O1—Co1—N1—C1139.3 (2)C2—C3—C4—C51.1 (5)
O1i—Co1—N1—C5140.6 (2)C3—C4—C5—N10.8 (5)
O1—Co1—N1—C539.5 (2)C5—N1—C1—C21.8 (4)
O1Wi—Co1—N1—C1134.1 (2)
Symmetry code: (i) x+1/2, y+3/2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O2ii0.86 (3)1.98 (3)2.810 (3)163 (3)
O1W—H1W2···O2iii0.86 (3)1.95 (3)2.773 (3)163 (3)
Symmetry codes: (ii) x, y1, z; (iii) x+1/2, y1/2, z+3/2.
 

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