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The structure of the title one-dimensional coordination polymer, [Co(C7H3NO4)(H2O)3]n, contains a CoII ion, a pyridine-2,3-di­carboxyl­ate dianion and three water mol­ecules in the asymmetric unit. The coordination polymer forms a one-dimensional zigzag chain structure along the c axis. The chains are interconnected by O—H...O hydrogen bonds into a three-dimensional framework.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803026023/ci6305sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803026023/ci6305Isup2.hkl
Contains datablock I

CCDC reference: 227754

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.035
  • wR factor = 0.068
  • Data-to-parameter ratio = 9.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6 PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1W1 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.850(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# -O4 1.555 3.565
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C7 H9 Co1 N1 O7 Atom count from _chemical_formula_moiety: 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 25.00 From the CIF: _reflns_number_total 1480 Count of symmetry unique reflns 862 Completeness (_total/calc) 171.69% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 618 Fraction of Friedel pairs measured 0.717 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 5 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 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: R3m Software (Siemens, 1990); cell refinement: R3m Software; data reduction: R3m Software; 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.

catena-Poly[[triaquacobalt(II)]-µ-2,3-pyridinedicarboxylato-κ2O2:O3] top
Crystal data top
[Co(C7H3NO4)(H2O)3]F(000) = 564
Mr = 278.08Dx = 2.011 Mg m3
Orthorhombic, Pca21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2acCell parameters from 25 reflections
a = 16.082 (3) Åθ = 7.5–15.0°
b = 6.745 (1) ŵ = 1.89 mm1
c = 8.467 (2) ÅT = 298 K
V = 918.4 (3) Å3Plate, red
Z = 40.28 × 0.20 × 0.04 mm
Data collection top
Siemens R3m four-circle
diffractometer
1380 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.036
Graphite monochromatorθmax = 25.0°, θmin = 2.5°
ω scansh = 1914
Absorption correction: empirical (using intensity measurements)
ψ scan (North et al., 1968)
k = 88
Tmin = 0.62, Tmax = 0.93l = 810
3513 measured reflections2 standard reflections every 120 reflections
1480 independent reflections intensity decay: none
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)] = 0.035H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.068 w = 1/[σ2(Fo2) + (0.0348P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.97(Δ/σ)max < 0.001
1480 reflectionsΔρmax = 0.30 e Å3
163 parametersΔρmin = 0.34 e Å3
10 restraintsAbsolute structure: Flack (1988); 691 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.06 (2)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.40344 (3)0.42124 (7)0.50000 (8)0.0205 (2)
O10.2857 (2)0.5111 (4)0.4437 (4)0.027 (1)
O20.1518 (2)0.4591 (3)0.4898 (5)0.027 (1)
O30.0668 (2)0.2884 (4)0.7847 (3)0.024 (1)
O40.0570 (2)0.0870 (4)0.5801 (4)0.026 (1)
O1w0.4560 (2)0.6767 (4)0.4040 (4)0.027 (1)
O2w0.5235 (2)0.3047 (4)0.5730 (4)0.023 (1)
O3w0.4104 (2)0.5760 (5)0.7089 (3)0.026 (1)
N10.3301 (2)0.2040 (5)0.6186 (4)0.020 (1)
C10.2269 (2)0.4193 (5)0.5079 (8)0.022 (1)
C20.2485 (3)0.2468 (6)0.6107 (5)0.017 (1)
C30.1893 (2)0.1350 (6)0.6911 (5)0.019 (1)
C40.0977 (2)0.1767 (6)0.6825 (5)0.019 (1)
C50.2166 (3)0.0231 (6)0.7800 (6)0.026 (1)
C60.2994 (3)0.0630 (6)0.7903 (6)0.026 (1)
C70.3541 (3)0.0533 (6)0.7062 (5)0.026 (1)
H1w10.489 (2)0.757 (5)0.451 (3)0.033*
H1w20.465 (2)0.682 (6)0.305 (1)0.033*
H2w10.536 (2)0.184 (2)0.553 (5)0.028*
H2w20.568 (1)0.373 (4)0.559 (5)0.028*
H3w10.393 (2)0.538 (6)0.798 (2)0.031*
H3w20.458 (1)0.629 (6)0.716 (4)0.031*
H50.17850.10250.83310.032*
H60.31860.16670.85280.032*
H70.41050.02410.71160.031*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0168 (3)0.0236 (3)0.0211 (3)0.0015 (2)0.0002 (3)0.0019 (3)
O10.018 (2)0.029 (2)0.034 (2)0.002 (1)0.002 (1)0.011 (1)
O20.018 (1)0.032 (2)0.032 (2)0.003 (1)0.003 (2)0.011 (2)
O30.018 (2)0.031 (2)0.023 (2)0.006 (1)0.000 (1)0.009 (2)
O40.021 (2)0.024 (2)0.034 (2)0.001 (1)0.005 (1)0.005 (1)
O1w0.031 (2)0.030 (2)0.022 (2)0.009 (1)0.001 (1)0.000 (2)
O2w0.018 (2)0.023 (2)0.028 (2)0.001 (1)0.001 (1)0.002 (1)
O3w0.024 (2)0.032 (2)0.021 (2)0.006 (1)0.004 (1)0.001 (2)
N10.016 (2)0.021 (2)0.022 (2)0.001 (2)0.001 (2)0.001 (2)
C10.021 (2)0.025 (2)0.020 (2)0.005 (2)0.007 (3)0.013 (2)
C20.014 (2)0.020 (2)0.017 (2)0.003 (2)0.001 (2)0.002 (2)
C30.020 (2)0.019 (2)0.017 (2)0.004 (2)0.005 (2)0.005 (2)
C40.014 (2)0.019 (2)0.023 (2)0.003 (2)0.003 (2)0.008 (2)
C50.029 (3)0.022 (2)0.029 (3)0.002 (2)0.005 (2)0.001 (2)
C60.024 (3)0.021 (2)0.034 (3)0.003 (2)0.001 (2)0.009 (2)
C70.020 (3)0.026 (2)0.031 (3)0.006 (2)0.003 (2)0.003 (2)
Geometric parameters (Å, º) top
Co1—O12.044 (3)C3—C51.378 (6)
Co1—O3i2.087 (3)C3—C41.502 (5)
Co1—O1w2.084 (3)C5—C61.361 (5)
Co1—O2w2.175 (3)C6—C71.377 (6)
Co1—O3w2.057 (3)O1w—H1w10.85 (1)
Co1—N12.133 (3)O1w—H1w20.85 (1)
O1—C11.255 (5)O2w—H2w10.86 (1)
O2—C11.246 (4)O2w—H2w20.86 (1)
O3—C41.250 (5)O3w—H3w10.85 (1)
O4—C41.244 (5)O3w—H3w20.84 (1)
N1—C71.316 (5)C5—H50.93
N1—C21.344 (5)C6—H60.93
C1—C21.494 (6)C7—H70.93
C2—C31.392 (6)
O1—Co1—O3i97.8 (1)C3—C2—C1123.2 (4)
O1—Co1—O1w92.3 (1)C5—C3—C2117.9 (4)
O1—Co1—O2w174.8 (1)C5—C3—C4119.0 (4)
O1—Co1—O3w95.8 (1)C2—C3—C4123.1 (4)
O1—Co1—N178.5 (1)O4—C4—O3124.5 (4)
O3i—Co1—O1w85.5 (1)O4—C4—C3117.3 (4)
O3i—Co1—O2w83.7 (1)O3—C4—C3118.0 (4)
O3i—Co1—O3w163.1 (1)C6—C5—C3120.0 (4)
O3i—Co1—N1104.1 (1)C5—C6—C7118.6 (4)
O1w—Co1—O2w92.9 (1)N1—C7—C6123.0 (4)
O1w—Co1—O3w83.9 (1)Co1—O1w—H1w1126 (2)
O1w—Co1—N1167.4 (1)Co1—O1w—H1w2119 (2)
O2w—Co1—O3w83.7 (1)H1w1—O1w—H1w2109 (2)
O2w—Co1—N196.3 (1)Co1—O2w—H2w1120 (2)
O3w—Co1—N188.5 (1)Co1—O2w—H2w2120 (3)
C1—O1—Co1116.8 (3)H2w1—O2w—H2w2107 (2)
C4—O3—Co1ii140.6 (3)Co1—O3w—H3w1127 (3)
C7—N1—C2118.7 (3)Co1—O3w—H3w2109 (3)
C7—N1—Co1129.3 (3)H3w1—O3w—H3w2111 (2)
C2—N1—Co1111.6 (2)C6—C5—H5120.0
O2—C1—O1124.8 (5)C3—C5—H5120.0
O2—C1—C2117.7 (4)C5—C6—H6120.7
O1—C1—C2117.5 (3)C7—C6—H6120.7
N1—C2—C3121.8 (4)N1—C7—H7118.5
N1—C2—C1115.0 (3)C6—C7—H7118.5
O3w—Co1—O1—C181.8 (3)O2—C1—C2—N1176.3 (4)
O1w—Co1—O1—C1165.9 (3)O1—C1—C2—N12.3 (6)
O3i—Co1—O1—C1108.3 (3)O2—C1—C2—C32.6 (7)
N1—Co1—O1—C15.5 (3)O1—C1—C2—C3178.7 (4)
O1—Co1—N1—C7179.3 (4)N1—C2—C3—C50.1 (6)
O3w—Co1—N1—C783.1 (4)C1—C2—C3—C5178.8 (4)
O1w—Co1—N1—C7135.8 (6)N1—C2—C3—C4178.9 (4)
O3i—Co1—N1—C785.4 (4)C1—C2—C3—C40.1 (6)
O2w—Co1—N1—C70.4 (4)Co1ii—O3—C4—O4163.2 (3)
O1—Co1—N1—C26.4 (2)Co1ii—O3—C4—C311.9 (6)
O3w—Co1—N1—C289.8 (3)C5—C3—C4—O486.3 (5)
O1w—Co1—N1—C237.1 (7)C2—C3—C4—O492.5 (5)
O3i—Co1—N1—C2101.7 (3)C5—C3—C4—O389.1 (5)
O2w—Co1—N1—C2173.3 (3)C2—C3—C4—O392.1 (5)
Co1—O1—C1—O2177.8 (4)C2—C3—C5—C61.5 (7)
Co1—O1—C1—C23.6 (5)C4—C3—C5—C6179.6 (4)
C7—N1—C2—C30.7 (6)C3—C5—C6—C72.1 (7)
Co1—N1—C2—C3174.5 (3)C2—N1—C7—C60.1 (6)
C7—N1—C2—C1179.7 (4)Co1—N1—C7—C6172.6 (3)
Co1—N1—C2—C16.6 (4)C5—C6—C7—N11.3 (7)
Symmetry codes: (i) x+1/2, y, z1/2; (ii) x+1/2, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O4iii0.85 (1)1.87 (1)2.720 (4)172 (3)
O1w—H1w2···O2wiv0.85 (1)1.98 (1)2.825 (5)175 (4)
O2w—H2w2···O2iii0.86 (1)1.86 (1)2.700 (4)167 (4)
O2w—H2w1···O4v0.86 (1)1.87 (2)2.697 (4)161 (4)
O3w—H3w2···O3iii0.84 (1)1.93 (2)2.752 (4)165 (4)
O3w—H3w1···O2ii0.85 (1)1.85 (1)2.698 (5)176 (4)
Symmetry codes: (ii) x+1/2, y, z+1/2; (iii) x+1/2, y+1, z; (iv) x+1, y+1, z1/2; (v) x+1/2, y, z.
 

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