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The polymeric title compound, {[Co(C4H4N2)(H2O)4](C8H4O4)}n, when refined in Imm2 from the diffraction intensities originally used for refinement in Immm [Yang, Li, Cao & Yao (2003). Acta Cryst. E59, m961–m963], is an ordered structure whose CoII atom, pyrazine ligand and phthalate counter-ion lie on special positions. The metal atom and N-heterocycle have mm2 site symmetry and the dianion m site symmetry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805032575/bt6759sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805032575/bt6759Isup2.hkl
Contains datablock I

CCDC reference: 289656

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.023
  • wR factor = 0.074
  • Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat O1W -H1W1 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat O1W -H1# 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.87(3), Rep 1.870(10) ...... 3.00 su-Rat H1# -O1 1.555 1.555 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.12 Ratio
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _reflns_number_total 871 Count of symmetry unique reflns 483 Completeness (_total/calc) 180.33% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 388 Fraction of Friedel pairs measured 0.803 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 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 4 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: atomic coordinates taken from the Zn analog; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-poly[[tetraaquacobalt(II)-µ-pyrazine] phthalate] top
Crystal data top
[Co(C4H4N2)(H2O)4](C8H4O4)F(000) = 386
Mr = 375.20Dx = 1.794 Mg m3
Orthorhombic, Imm2Mo Kα radiation, λ = 0.71073 Å
Hall symbol: I 2 -2Cell parameters from 2933 reflections
a = 9.4033 (6) Åθ = 2.9–28.4°
b = 10.2886 (7) ŵ = 1.28 mm1
c = 7.1791 (5) ÅT = 298 K
V = 694.55 (8) Å3Prism, orange
Z = 20.45 × 0.28 × 0.27 mm
Data collection top
Bruker APEX area-detector
diffractometer
871 independent reflections
Radiation source: fine-focus sealed tube871 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.018
φ and ω scansθmax = 27.5°, θmin = 2.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1211
Tmin = 0.545, Tmax = 0.723k = 1313
2928 measured reflectionsl = 99
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.023All H-atom parameters refined
wR(F2) = 0.074 w = 1/[σ2(Fo2) + (0.0542P)2 + 0.0753P]
where P = (Fo2 + 2Fc2)/3
S = 1.25(Δ/σ)max = 0.001
871 reflectionsΔρmax = 0.35 e Å3
75 parametersΔρmin = 0.51 e Å3
3 restraintsAbsolute structure: Flack (1983), 391 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.02 (1)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.00000.50000.50000.0157 (2)
O10.3824 (2)0.3210 (2)0.7105 (2)0.0295 (4)
O1w0.1514 (1)0.3566 (1)0.4907 (3)0.0273 (3)
N10.00000.50000.1944 (5)0.0201 (8)
N20.00000.50000.1952 (5)0.0199 (9)
C10.1198 (3)0.50000.0970 (4)0.0239 (7)
C20.1207 (4)0.50000.0949 (4)0.0243 (8)
C30.50000.4334 (3)0.1354 (4)0.0263 (6)
C40.50000.3668 (4)0.3017 (5)0.0290 (8)
C50.50000.4321 (2)0.4697 (3)0.0175 (5)
C60.50000.3529 (3)0.6460 (4)0.0181 (6)
H1w10.220 (3)0.342 (3)0.563 (4)0.050 (9)*
H1w20.140 (4)0.301 (2)0.407 (3)0.039 (8)*
H10.20610.50000.16030.029*
H20.20750.50000.15690.029*
H30.50000.38810.02330.032*
H40.50000.27650.30090.035*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0168 (2)0.0183 (2)0.0119 (2)0.0000.0000.000
O10.0229 (7)0.0400 (9)0.0255 (8)0.0013 (6)0.0006 (6)0.0126 (7)
O1w0.0272 (6)0.0275 (6)0.0271 (7)0.0085 (5)0.0064 (7)0.0072 (8)
N10.021 (2)0.025 (2)0.015 (2)0.0000.0000.000
N20.022 (2)0.020 (2)0.017 (2)0.0000.0000.000
C10.018 (2)0.034 (2)0.020 (2)0.0000.000 (1)0.000
C20.021 (2)0.037 (2)0.015 (2)0.0000.003 (1)0.000
C30.033 (1)0.033 (2)0.013 (1)0.0000.0000.005 (1)
C40.046 (2)0.020 (1)0.021 (2)0.0000.0000.001 (1)
C50.019 (1)0.020 (1)0.014 (2)0.0000.0000.003 (1)
C60.023 (1)0.015 (1)0.016 (1)0.0000.0000.001 (1)
Geometric parameters (Å, º) top
Co1—O1w2.051 (1)C3—C3vi1.370 (6)
Co1—O1wi2.051 (1)C3—C41.377 (5)
Co1—O1wii2.051 (1)C4—C51.380 (4)
Co1—O1wiii2.051 (1)C5—C5vi1.397 (5)
Co1—N12.194 (4)C5—C61.506 (4)
Co1—N2iv2.188 (4)C6—O1vii1.243 (2)
O1—C61.243 (2)O1w—H1w10.84 (1)
N1—C1i1.326 (4)O1w—H1w20.83 (1)
N1—C11.326 (4)C1—H10.93
N2—C21.344 (4)C2—H20.93
N2—C2i1.344 (4)C3—H30.93
N2—Co1v2.188 (4)C4—H40.93
C1—C21.378 (3)
O1w—Co1—O1wi176.3 (1)N1—C1—C2122.2 (4)
O1w—Co1—O1wii87.9 (1)N2—C2—C1122.1 (4)
O1w—Co1—O1wiii92.0 (1)C3vi—C3—C4119.8 (2)
O1w—Co1—N188.1 (1)C3—C4—C5121.1 (3)
O1w—Co1—N2iv91.9 (1)C4—C5—C5vi119.1 (2)
O1wi—Co1—O1wii92.0 (1)C4—C5—C6118.1 (3)
O1wi—Co1—O1wiii87.9 (1)C5vi—C5—C6122.8 (1)
O1wi—Co1—N188.1 (1)O1—C6—O1vii125.7 (3)
O1wi—Co1—N2iv91.9 (1)O1—C6—C5117.1 (1)
O1wii—Co1—O1wiii176.3 (1)O1vii—C6—C5117.1 (1)
O1wii—Co1—N188.1 (1)Co1—O1w—H1w1130 (2)
O1wii—Co1—N2iv91.9 (1)Co1—O1w—H1w2115 (2)
O1wiii—Co1—N188.1 (1)H1w1—O1w—H1w2115 (3)
O1wiii—Co1—N2iv91.9 (1)N1—C1—H1118.9
N1—Co1—N2iv180C2—C1—H1118.9
C1i—N1—C1116.3 (4)N2—C2—H2119.0
C1i—N1—Co1121.8 (2)C1—C2—H2119.0
C1—N1—Co1121.8 (2)C3vi—C3—H3120.1
C2—N2—C2i115.2 (4)C4—C3—H3120.1
C2—N2—Co1v122.4 (2)C3—C4—H4119.5
C2i—N2—Co1v122.4 (2)C5—C4—H4119.5
O1wii—Co1—N1—C1i46.04 (4)C2i—N2—C2—C10.0
O1wiii—Co1—N1—C1i133.96 (4)Co1v—N2—C2—C1180.0
O1w—Co1—N1—C1i133.96 (4)N1—C1—C2—N20.0
O1wi—Co1—N1—C1i46.04 (4)C3vi—C3—C4—C50.0
O1wii—Co1—N1—C1133.96 (4)C3—C4—C5—C5vi0.0
O1wiii—Co1—N1—C146.04 (4)C3—C4—C5—C6180.0
O1w—Co1—N1—C146.04 (4)C4—C5—C6—O188.7 (2)
O1wi—Co1—N1—C1133.96 (4)C5vi—C5—C6—O191.3 (2)
C1i—N1—C1—C20.0C4—C5—C6—O1vii88.7 (2)
Co1—N1—C1—C2180.0C5vi—C5—C6—O1vii91.3 (2)
Symmetry codes: (i) x, y+1, z; (ii) x, y, z; (iii) x, y+1, z; (iv) x, y, z+1; (v) x, y, z1; (vi) x+1, y+1, z; (vii) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O10.84 (1)1.87 (1)2.709 (2)174 (4)
O1w—H1w2···O1viii0.83 (1)1.91 (1)2.736 (2)178 (3)
Symmetry code: (viii) x+1/2, y+1/2, z1/2.
 

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