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The Co atom, the pyrazine heterocycle and the phthalate dianion are in special positions in the crystal structure of the title compound, [Co(C4H4N2)(H2O)4](C8H4O4); the Co atom and the N-heterocycle are located on sites of mmm symmetry, whereas the dianion is disordered over a 2mm site. The four water ligands constitute a square plane surrounding the Co atom, and the other two coordination sites are occupied by the N atoms of two different N-heterocycles. The cationic entity propagates as a linear μ-pyrazine-bridged chain that runs along the a axis of the orthorhombic unit cell. The dianion interacts with the Co atom through hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803021573/bt6353sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803021573/bt6353Isup2.hkl
Contains datablock I

CCDC reference: 226636

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.011 Å
  • R factor = 0.096
  • wR factor = 0.297
  • Data-to-parameter ratio = 10.2

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set ?
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.437 0.708 Tmin' and Tmax expected: 0.556 0.708 RR' = 0.785 Please check that your absorption correction is appropriate. RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.297 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.99 PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 2.50 Sigma PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.77 PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . C3 PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . H2 PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . H3 PLAT084_ALERT_2_C High R2 Value .................................. 0.30 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT301_ALERT_3_C Main Residue Disorder ......................... 18.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 11 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5 N1 -CO1 -N1 -C4 180.00 0.00 9.666 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 10 N1 -CO1 -N1 -C4 0.00 0.00 9.666 1.555 1.555 3.566 PLAT752_ALERT_4_C Angle Calc 90.00, Rep 90.00(10) ...... Senseless su O1W -CO1 -N1 1.555 1.555 1.555
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 5 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 6 ALERT type 3 Indicator that the structure quality may be low 5 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: difference Fourier synthesis, with Co at (1/2, 1/2, 1/2); 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)Dx = 1.794 Mg m3
Mr = 375.20Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, ImmmCell parameters from 2933 reflections
a = 7.1791 (5) Åθ = 2.9–28.4°
b = 9.4033 (6) ŵ = 1.28 mm1
c = 10.2886 (7) ÅT = 298 K
V = 694.55 (8) Å3Prism, orange
Z = 20.45 × 0.28 × 0.27 mm
F(000) = 386
Data collection top
Bruker APEX area-detector
diffractometer
480 independent reflections
Radiation source: fine-focus sealed tube472 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.053
φ and ω scansθmax = 27.5°, θmin = 2.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 99
Tmin = 0.437, Tmax = 0.708k = 1211
2970 measured reflectionsl = 1313
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)] = 0.096H-atom parameters constrained
wR(F2) = 0.297 w = 1/[σ2(Fo2) + (0.1108P)2 + 25.7589P]
where P = (Fo2 + 2Fc2)/3
S = 1.23(Δ/σ)max = 0.001
480 reflectionsΔρmax = 1.67 e Å3
47 parametersΔρmin = 1.59 e Å3
8 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.05 (2)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Co10.50000.50000.50000.018 (1)
O1w0.50000.652 (1)0.6442 (9)0.035 (2)
O10.216 (2)0.618 (1)0.826 (1)0.038 (3)0.50
N10.193 (2)0.50000.50000.026 (3)
C10.00000.50000.9321 (5)0.043 (5)
C20.166 (1)0.50000.8598 (7)0.046 (4)
C30.336 (2)0.50000.9316 (5)0.052 (9)0.50
C40.095 (2)0.381 (1)0.50000.033 (3)
H1w0.40140.64860.68440.042*
H20.16480.50000.76940.056*0.50
H30.44910.50000.88720.062*0.50
H40.15800.29470.50000.040*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.013 (2)0.020 (2)0.022 (2)0.0000.0000.000
O1w0.037 (5)0.034 (5)0.033 (5)0.0000.0000.007 (4)
O10.027 (7)0.036 (7)0.051 (8)0.003 (5)0.021 (6)0.001 (6)
N10.016 (6)0.032 (7)0.030 (7)0.0000.0000.000
C10.08 (2)0.018 (8)0.03 (1)0.0000.0000.000
C20.07 (1)0.035 (7)0.032 (7)0.0000.018 (7)0.000
C30.08 (2)0.04 (2)0.04 (2)0.0000.01 (2)0.000
C40.027 (7)0.022 (6)0.052 (8)0.001 (5)0.0000.000
Geometric parameters (Å, º) top
Co1—O1w2.062 (9)C1—C2iv1.404 (9)
Co1—O1wi2.062 (9)C1—C21.404 (9)
Co1—O1wii2.062 (9)C2—C31.43 (1)
Co1—O1wiii2.062 (9)C3—C3vii1.41 (1)
Co1—N12.20 (1)C4—C4viii1.37 (3)
Co1—N1ii2.20 (1)O1w—H1w0.82
O1—C2iv1.21 (1)C2—H20.93
N1—C41.32 (1)C3—H30.93
N1—C4v1.32 (1)C4—H40.93
C1—C1vi1.40 (1)
O1w—Co1—O1wi88.0 (6)C4—N1—Co1122.2 (7)
O1w—Co1—O1wii180.0 (1)C4v—N1—Co1122.2 (7)
O1w—Co1—O1wiii92.0 (6)C1vi—C1—C2iv122.0 (4)
O1w—Co1—N190.0 (1)C1vi—C1—C2122.0 (4)
O1w—Co1—N1ii90.0 (1)C2iv—C1—C2116.0 (8)
O1wi—Co1—O1wii92.0 (6)C1—C2—C3116.9 (7)
O1wi—Co1—O1wiii180.0 (1)C3vii—C3—C2121.1 (4)
O1wi—Co1—N190.0 (1)N1—C4—C4viii122.2 (7)
O1wi—Co1—N1ii90.0 (1)Co1—O1w—H1w109.5
O1wii—Co1—O1wiii88.0 (6)C1—C2—H2121.6
O1wii—Co1—N190.0 (1)C3—C2—H2121.6
O1wii—Co1—N1ii90.0 (1)C3vii—C3—H3119.4
O1wiii—Co1—N190.0 (1)C2—C3—H3119.4
O1wiii—Co1—N1ii90.0 (1)N1—C4—H4118.9
N1—Co1—N1ii180.0 (1)C4viii—C4—H4118.9
C4—N1—C4v116 (2)
O1wii—Co1—N1—C446.0 (3)O1wiii—Co1—N1—C4v46.0 (3)
O1w—Co1—N1—C4134.0 (3)N1ii—Co1—N1—C4v0.0
O1wi—Co1—N1—C446.0 (3)C1vi—C1—C2—C30.0 (1)
O1wiii—Co1—N1—C4134.0 (3)C2iv—C1—C2—C3180.0 (1)
N1ii—Co1—N1—C4180.0C1—C2—C3—C3vii0.0 (1)
O1wii—Co1—N1—C4v134.0 (3)C4v—N1—C4—C4viii0.0
O1w—Co1—N1—C4v46.0 (3)Co1—N1—C4—C4viii180.0
O1wi—Co1—N1—C4v134.0 (3)
Symmetry codes: (i) x+1, y+1, z; (ii) x+1, y+1, z+1; (iii) x, y, z+1; (iv) x, y+1, z; (v) x, y+1, z+1; (vi) x, y+1, z+2; (vii) x, y, z+2; (viii) x, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w···O10.822.002.79 (1)162
 

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