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The title compound, [Co2(C10H2O8)(C12H8N2)2(H2O)2]n, adopts a linear chain structure in which the tetra-anionic ligand, which lies on a special position of \overline 1 site symmetry, uses two O atoms of one carboxyl­ate group to bind to one Co atom and the O atom of the carboxyl group at the ortho position to bind to another Co atom. Each Co atom is also chelated by the N-heterocycle, and its sixth coordination site is occupied by a water mol­ecule.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804026765/cf6381sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804026765/cf6381Isup2.hkl
Contains datablock I

CCDC reference: 255466

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.013 Å
  • R factor = 0.074
  • wR factor = 0.195
  • Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found



Alert level A ABSTM02_ALERT_3_A The ratio of expected to reported Tmax/Tmin(RR') is < 0.50 Tmin and Tmax reported: 0.157 0.933 Tmin' and Tmax expected: 0.694 0.932 RR' = 0.226 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_A Tmax/Tmin Range Test RR' too Large ............. 0.22
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.02 Ratio
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.99 PLAT128_ALERT_4_C Non-standard setting of Space group P21/c .... P21/a PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.60 Ratio PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 13 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 63 O1W -CO1 -N1 -C2 120.90 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 68 O1W -CO1 -N1 -C1 -59.20 1.40 1.555 1.555 1.555 1.555 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O1W -H1W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1W2 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 110(6), Rep 110(2) ...... 3.00 su-Rat H1W1 -O1W -H1W2 1.555 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O1W -H1# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H2# 1.555 1.555
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: C34 H22 Co2 N4 O10 Atom count from _chemical_formula_moiety:
2 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 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, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; 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[bis[aqua(1,10-phenanthroline)cobalt(II)]-µ4-1,2,4,5- benzenetetracarboxylato] top
Crystal data top
[Co2(C10H2O8)(C12H8N2)2(H2O)2]F(000) = 776
Mr = 764.42Dx = 1.682 Mg m3
Monoclinic, P21/aMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yabCell parameters from 759 reflections
a = 7.542 (2) Åθ = 2.4–19.9°
b = 21.220 (5) ŵ = 1.17 mm1
c = 9.478 (2) ÅT = 295 K
β = 95.836 (4)°Bar, orange
V = 1509.1 (6) Å30.31 × 0.09 × 0.06 mm
Z = 2
Data collection top
Bruker APEX area-detector
diffractometer
2647 independent reflections
Radiation source: fine-focus sealed tube1827 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.074
φ and ω scansθmax = 25.0°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 85
Tmin = 0.157, Tmax = 0.933k = 2225
7206 measured reflectionsl = 811
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)] = 0.074Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.195H atoms treated by a mixture of independent and constrained refinement
S = 1.08 w = 1/[σ2(Fo2) + (0.0914P)2 + 1.3411P]
where P = (Fo2 + 2Fc2)/3
2647 reflections(Δ/σ)max = 0.001
232 parametersΔρmax = 1.32 e Å3
3 restraintsΔρmin = 0.44 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co11.04533 (11)0.35895 (4)0.35260 (9)0.0261 (3)
O10.7685 (6)0.3943 (2)0.2966 (5)0.0370 (12)
O20.9321 (6)0.4236 (2)0.4897 (5)0.0322 (11)
O30.2881 (6)0.34408 (19)0.4591 (5)0.0355 (12)
O40.5732 (6)0.32861 (19)0.5194 (5)0.0380 (12)
O1w0.9319 (7)0.2902 (2)0.4671 (7)0.0532 (15)
H1w10.826 (4)0.295 (3)0.488 (8)0.064*
H1w20.965 (8)0.253 (1)0.484 (8)0.064*
C11.1777 (9)0.3999 (4)0.0864 (7)0.0403 (18)
C21.1399 (10)0.4884 (3)0.2192 (9)0.047 (2)
H21.10180.50700.29970.057*
C31.2053 (12)0.5266 (5)0.1173 (11)0.068 (3)
H31.21360.56990.13200.082*
C41.2569 (12)0.5016 (5)0.0024 (11)0.071 (3)
H41.30010.52710.07100.086*
C51.2438 (11)0.4360 (5)0.0212 (10)0.059 (2)
C61.2827 (15)0.4035 (7)0.1479 (10)0.086 (4)
H61.32450.42670.22090.104*
C71.2609 (16)0.3412 (7)0.1648 (10)0.090 (4)
H71.28570.32240.24930.108*
C81.2001 (13)0.3031 (5)0.0548 (9)0.064 (3)
C91.1854 (14)0.2374 (5)0.0606 (10)0.078 (3)
H91.20860.21580.14210.093*
C101.1376 (12)0.2056 (4)0.0525 (9)0.063 (3)
H101.13190.16180.05070.076*
C111.0969 (11)0.2384 (4)0.1716 (9)0.052 (2)
H111.06300.21570.24830.062*
C121.1582 (10)0.3325 (4)0.0704 (7)0.0435 (19)
C130.7867 (8)0.4230 (3)0.4116 (7)0.0247 (14)
C140.6357 (8)0.4610 (3)0.4598 (6)0.0222 (13)
C150.4736 (8)0.4344 (3)0.4886 (6)0.0247 (14)
C160.3407 (8)0.4739 (3)0.5279 (6)0.0250 (14)
H160.23240.45650.54660.030*
C170.4432 (8)0.3640 (3)0.4874 (7)0.0262 (14)
N11.1300 (7)0.4262 (3)0.2054 (6)0.0372 (14)
N21.1041 (7)0.3008 (3)0.1813 (6)0.0354 (14)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0214 (5)0.0189 (5)0.0393 (6)0.0024 (4)0.0095 (4)0.0004 (4)
O10.031 (3)0.040 (3)0.042 (3)0.003 (2)0.012 (2)0.013 (2)
O20.020 (2)0.028 (2)0.048 (3)0.0049 (19)0.002 (2)0.009 (2)
O30.019 (3)0.019 (2)0.068 (3)0.0028 (19)0.001 (2)0.004 (2)
O40.023 (3)0.020 (2)0.072 (3)0.006 (2)0.008 (2)0.000 (2)
O1w0.033 (3)0.021 (3)0.110 (5)0.006 (2)0.034 (3)0.014 (3)
C10.032 (4)0.051 (5)0.039 (4)0.011 (4)0.007 (3)0.018 (4)
C20.040 (5)0.037 (4)0.063 (5)0.000 (4)0.003 (4)0.020 (4)
C30.058 (6)0.064 (6)0.082 (7)0.012 (5)0.003 (5)0.038 (5)
C40.054 (6)0.081 (7)0.080 (7)0.007 (5)0.012 (5)0.058 (6)
C50.037 (5)0.080 (7)0.062 (6)0.005 (4)0.018 (4)0.032 (5)
C60.090 (8)0.124 (10)0.050 (6)0.016 (8)0.029 (6)0.043 (7)
C70.094 (9)0.138 (11)0.041 (6)0.034 (8)0.024 (5)0.009 (7)
C80.072 (7)0.076 (7)0.045 (5)0.025 (5)0.016 (5)0.004 (5)
C90.108 (9)0.086 (8)0.039 (5)0.043 (7)0.006 (5)0.024 (5)
C100.068 (7)0.063 (6)0.059 (6)0.024 (5)0.001 (5)0.024 (5)
C110.058 (6)0.041 (5)0.054 (5)0.014 (4)0.003 (4)0.004 (4)
C120.042 (5)0.057 (5)0.032 (4)0.015 (4)0.007 (3)0.014 (4)
C130.024 (4)0.013 (3)0.038 (4)0.000 (3)0.010 (3)0.003 (3)
C140.019 (3)0.022 (3)0.027 (3)0.001 (3)0.006 (3)0.002 (3)
C150.029 (4)0.017 (3)0.028 (3)0.004 (3)0.001 (3)0.001 (2)
C160.019 (3)0.022 (3)0.035 (4)0.001 (3)0.006 (3)0.003 (3)
C170.027 (4)0.021 (3)0.032 (3)0.002 (3)0.010 (3)0.002 (3)
N10.031 (3)0.035 (3)0.047 (4)0.004 (3)0.009 (3)0.010 (3)
N20.032 (3)0.037 (3)0.037 (3)0.006 (3)0.001 (3)0.001 (3)
Geometric parameters (Å, º) top
Co1—O12.231 (5)C4—H40.930
Co1—O22.128 (4)C5—C61.441 (14)
Co1—O3i2.024 (4)C6—C71.340 (15)
Co1—O1w2.055 (5)C6—H60.930
Co1—N12.139 (6)C7—C81.431 (14)
Co1—N22.122 (6)C7—H70.930
O1—C131.244 (7)C8—C91.400 (13)
O2—C131.259 (7)C8—C121.404 (11)
O3—C171.247 (7)C9—C101.346 (13)
O3—Co1ii2.024 (4)C9—H90.930
O4—C171.248 (7)C10—C111.388 (11)
O1w—H1w10.85 (1)C10—H100.930
O1w—H1w20.85 (1)C11—N21.327 (9)
C1—N11.340 (9)C11—H110.930
C1—C51.406 (10)C12—N21.346 (9)
C1—C121.445 (11)C13—C141.505 (8)
C2—N11.328 (9)C14—C16iii1.395 (8)
C2—C31.389 (11)C14—C151.399 (8)
C2—H20.930C15—C161.387 (8)
C3—C41.345 (14)C15—C171.510 (8)
C3—H30.930C16—C14iii1.395 (8)
C4—C51.406 (13)C16—H160.930
O1—Co1—O260.3 (2)C6—C7—C8121.0 (10)
O1—Co1—O3i161.5 (2)C6—C7—H7119.5
O1—Co1—O1w86.2 (2)C8—C7—H7119.5
O1—Co1—N187.4 (2)C9—C8—C12116.8 (8)
O1—Co1—N2106.1 (2)C9—C8—C7124.3 (9)
O2—Co1—O3i101.3 (2)C12—C8—C7118.8 (9)
O2—Co1—N197.6 (2)C10—C9—C8119.7 (8)
O2—Co1—N2166.1 (2)C10—C9—H9120.2
O2—Co1—O1w85.5 (2)C8—C9—H9120.2
O3i—Co1—O1w91.7 (2)C9—C10—C11119.6 (9)
O3i—Co1—N196.6 (2)C9—C10—H10120.2
O3i—Co1—N292.4 (2)C11—C10—H10120.2
O1w—Co1—N1170.4 (2)N2—C11—C10123.1 (8)
O1w—Co1—N297.0 (2)N2—C11—H11118.4
N1—Co1—N277.9 (2)C10—C11—H11118.4
C13—O1—Co186.5 (4)N2—C12—C8123.4 (8)
C13—O2—Co190.8 (4)N2—C12—C1116.7 (6)
C17—O3—Co1ii146.7 (4)C8—C12—C1119.9 (7)
Co1—O1w—H1w1119 (4)O1—C13—O2122.2 (6)
Co1—O1w—H1w2130 (4)O1—C13—C14120.6 (6)
H1w1—O1w—H1w2110 (2)O2—C13—C14117.1 (5)
N1—C1—C5122.0 (8)C16iii—C14—C15119.4 (5)
N1—C1—C12117.9 (6)C16iii—C14—C13117.5 (5)
C5—C1—C12120.2 (7)C15—C14—C13123.1 (5)
N1—C2—C3122.1 (8)C16—C15—C14118.5 (5)
N1—C2—H2119.0C16—C15—C17119.1 (6)
C3—C2—H2119.0C14—C15—C17122.3 (5)
C4—C3—C2120.7 (9)C15—C16—C14iii122.1 (6)
C4—C3—H3119.7C15—C16—H16119.0
C2—C3—H3119.7C14iii—C16—H16119.0
C3—C4—C5118.3 (8)O3—C17—O4122.9 (5)
C3—C4—H4120.8O3—C17—C15118.4 (5)
C5—C4—H4120.8O4—C17—C15118.6 (6)
C4—C5—C1118.2 (9)C2—N1—C1118.7 (6)
C4—C5—C6124.2 (9)C2—N1—Co1128.1 (5)
C1—C5—C6117.5 (9)C1—N1—Co1113.3 (5)
C7—C6—C5122.6 (9)C11—N2—C12117.2 (7)
C7—C6—H6118.7C11—N2—Co1128.5 (5)
C5—C6—H6118.7C12—N2—Co1114.2 (5)
O3i—Co1—O1—C130.1 (8)C13—C14—C15—C16177.9 (6)
O1w—Co1—O1—C1384.0 (4)C16iii—C14—C15—C17175.6 (5)
N2—Co1—O1—C13179.8 (4)C13—C14—C15—C176.1 (9)
O2—Co1—O1—C132.9 (3)C14—C15—C16—C14iii0.4 (10)
N1—Co1—O1—C13103.2 (4)C17—C15—C16—C14iii175.7 (5)
O3i—Co1—O2—C13176.2 (3)Co1ii—O3—C17—O4152.6 (6)
O1w—Co1—O2—C1385.4 (4)Co1ii—O3—C17—C1529.8 (11)
N2—Co1—O2—C1315.4 (10)C16—C15—C17—O331.5 (9)
N1—Co1—O2—C1385.5 (4)C14—C15—C17—O3152.6 (6)
O1—Co1—O2—C132.9 (3)C16—C15—C17—O4146.2 (6)
N1—C2—C3—C41.9 (13)C14—C15—C17—O429.7 (9)
C2—C3—C4—C50.4 (13)C3—C2—N1—C12.9 (11)
C3—C4—C5—C10.1 (13)C3—C2—N1—Co1177.0 (6)
C3—C4—C5—C6175.6 (9)C5—C1—N1—C22.4 (10)
N1—C1—C5—C40.9 (11)C12—C1—N1—C2177.2 (6)
C12—C1—C5—C4178.7 (7)C5—C1—N1—Co1177.5 (6)
N1—C1—C5—C6176.9 (8)C12—C1—N1—Co12.9 (8)
C12—C1—C5—C62.7 (11)O3i—Co1—N1—C289.7 (6)
C4—C5—C6—C7176.8 (10)O1w—Co1—N1—C2120.9 (12)
C1—C5—C6—C71.1 (15)N2—Co1—N1—C2179.2 (6)
C5—C6—C7—C81.2 (17)O2—Co1—N1—C212.6 (6)
C6—C7—C8—C9175.6 (11)O1—Co1—N1—C272.2 (6)
C6—C7—C8—C121.9 (15)O3i—Co1—N1—C190.2 (5)
C12—C8—C9—C101.7 (14)O1w—Co1—N1—C159.2 (14)
C7—C8—C9—C10175.8 (9)N2—Co1—N1—C10.9 (5)
C8—C9—C10—C112.4 (14)O2—Co1—N1—C1167.5 (5)
C9—C10—C11—N20.6 (13)O1—Co1—N1—C1107.9 (5)
C9—C8—C12—N20.7 (13)C10—C11—N2—C121.8 (11)
C7—C8—C12—N2178.4 (8)C10—C11—N2—Co1179.5 (6)
C9—C8—C12—C1177.3 (8)C8—C12—N2—C112.5 (11)
C7—C8—C12—C10.3 (12)C1—C12—N2—C11175.7 (6)
N1—C1—C12—N24.2 (10)C8—C12—N2—Co1178.6 (6)
C5—C1—C12—N2176.2 (6)C1—C12—N2—Co13.2 (8)
N1—C1—C12—C8177.6 (7)O3i—Co1—N2—C1181.3 (6)
C5—C1—C12—C82.0 (11)O1w—Co1—N2—C1110.8 (6)
Co1—O1—C13—O25.0 (6)O2—Co1—N2—C11110.1 (9)
Co1—O1—C13—C14177.6 (5)N1—Co1—N2—C11177.4 (6)
Co1—O2—C13—O15.3 (6)O1—Co1—N2—C1198.9 (6)
Co1—O2—C13—C14177.3 (4)O3i—Co1—N2—C1297.5 (5)
O1—C13—C14—C16iii115.2 (7)O1w—Co1—N2—C12170.5 (5)
O2—C13—C14—C16iii62.3 (7)O2—Co1—N2—C1271.1 (10)
O1—C13—C14—C1563.1 (8)N1—Co1—N2—C121.3 (5)
O2—C13—C14—C15119.4 (6)O1—Co1—N2—C1282.4 (5)
C16iii—C14—C15—C160.4 (10)
Symmetry codes: (i) x+1, y, z; (ii) x1, y, z; (iii) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O40.85 (1)2.08 (2)2.916 (7)167 (6)
O1w—H1w2···O4iv0.85 (1)1.92 (2)2.763 (6)172 (6)
Symmetry code: (iv) x+1/2, y+1/2, z.
 

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