Download citation
Download citation
link to html
The asymmetric unit of the title one-dimensional coordination polymer, {[Co(C10H8N2)(H2O)4](C9H6O5)·H2O}n, comprises two half-cations, [Co(4,4′-bipy)(H2O)4]22+ (4,4′-bipy is 4,4′-bi­pyridine), one 3-carboxyl­ato­phenoxy­acetate (3-CPOA2−) dianion and one non-coordinated water mol­ecule. The CoII ions, both of which are located on inversion centres, have approximately octahedral geometries, involving two N atoms of the centrosymmetric 4,4′-bipy ligand and four water mol­ecules. Adjacent CoII atoms are linked by 4,4′-bipy ligands into a chain, the shortest Co...Co separation within the polymeric chain being 11.456 (2) Å. The chains are further linked by hydrogen-bonding and π–π stacking interactions, generating a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804031447/hb6127sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804031447/hb6127Isup2.hkl
Contains datablock I

CCDC reference: 262232

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.045
  • wR factor = 0.101
  • Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



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 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.62 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.30 PLAT480_ALERT_4_C Long H...A H-Bond Reported H10# .. O3 .. 2.66 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 10
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 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 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: 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.

catena-Poly[bis[[tetraaquacobalt(II)]-µ-4,4'-bipyridine-κ2N:N']] bis(3-carboxylatophenoxyacetate) dihydrate] top
Crystal data top
[Co(C10H8N2)(H2O)4]2(C9H6O5)2·2H2OZ = 1
Mr = 998.66F(000) = 518
Triclinic, P1Dx = 1.550 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.2704 (19) ÅCell parameters from 9892 reflections
b = 11.161 (2) Åθ = 3.2–27.5°
c = 11.456 (2) ŵ = 0.86 mm1
α = 108.72 (3)°T = 293 K
β = 106.56 (3)°Prism, pink
γ = 90.39 (3)°0.35 × 0.26 × 0.17 mm
V = 1069.7 (5) Å3
Data collection top
Rigaku RAXIS-RAPID
diffractometer
4851 independent reflections
Radiation source: fine-focus sealed tube3354 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.036
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.2°
ω scansh = 1112
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1414
Tmin = 0.752, Tmax = 0.867l = 1413
10238 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) = 0.101H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0528P)2 + 0.1128P]
where P = (Fo2 + 2Fc2)/3
4851 reflections(Δ/σ)max < 0.001
322 parametersΔρmax = 0.47 e Å3
15 restraintsΔρmin = 0.27 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.50000.00000.50000.02366 (14)
Co20.00000.50000.50000.02427 (14)
N10.5048 (2)0.0134 (2)0.30845 (18)0.0269 (5)
N20.0033 (2)0.4929 (2)0.30999 (19)0.0297 (5)
O10.5676 (2)0.4537 (2)0.29218 (19)0.0453 (5)
O20.5628 (2)0.3304 (2)0.40838 (18)0.0400 (5)
O30.2008 (2)0.2175 (2)0.13621 (18)0.0413 (5)
O40.0581 (2)0.1536 (2)0.44719 (19)0.0412 (5)
O50.1885 (2)0.2195 (2)0.36954 (18)0.0375 (5)
O1W0.5460 (3)0.19619 (19)0.56310 (18)0.0395 (5)
O2W0.2661 (2)0.0177 (2)0.44340 (18)0.0330 (4)
O3W0.1927 (2)0.5941 (2)0.47880 (16)0.0315 (4)
O4W0.1351 (2)0.32047 (19)0.41823 (18)0.0339 (4)
O5W0.5067 (2)0.6593 (2)0.2071 (2)0.0496 (6)
C10.6198 (3)0.0447 (3)0.2917 (2)0.0330 (6)
C20.6226 (3)0.0524 (3)0.1741 (2)0.0326 (6)
C30.5020 (3)0.0043 (3)0.0637 (2)0.0257 (6)
C40.3831 (3)0.0679 (3)0.0804 (2)0.0384 (7)
C50.3887 (3)0.0691 (3)0.2022 (2)0.0373 (7)
C60.1273 (3)0.5294 (3)0.2877 (2)0.0337 (7)
C70.1312 (3)0.5345 (3)0.1698 (2)0.0324 (6)
C80.0005 (3)0.4979 (3)0.0649 (2)0.0279 (6)
C90.1284 (3)0.4580 (3)0.0869 (2)0.0397 (7)
C100.1225 (3)0.4563 (3)0.2081 (2)0.0394 (7)
C110.5074 (3)0.3640 (3)0.3113 (2)0.0312 (6)
C120.3649 (3)0.2911 (3)0.2100 (2)0.0288 (6)
C130.2567 (3)0.2326 (3)0.2415 (3)0.0385 (7)
C140.1245 (4)0.1716 (3)0.1467 (3)0.0462 (8)
C150.1000 (3)0.1629 (3)0.0190 (3)0.0404 (7)
C160.2109 (3)0.2197 (3)0.0126 (2)0.0330 (6)
C170.3406 (3)0.2850 (3)0.0829 (3)0.0310 (6)
C180.0645 (3)0.1631 (3)0.2347 (3)0.0355 (7)
C190.0666 (3)0.1810 (3)0.3601 (3)0.0304 (6)
H1W10.524 (4)0.239 (3)0.6296 (18)0.059*
H1W20.539 (4)0.238 (3)0.512 (2)0.059*
H2W10.204 (3)0.0445 (17)0.432 (3)0.049*
H2W20.245 (3)0.0853 (15)0.492 (2)0.049*
H3W10.276 (2)0.549 (2)0.431 (2)0.047*
H3W20.183 (3)0.6571 (19)0.454 (3)0.047*
H4W10.2278 (15)0.324 (3)0.415 (3)0.051*
H4W20.099 (3)0.268 (2)0.455 (3)0.051*
H5W10.517 (4)0.5858 (17)0.212 (4)0.074*
H5W20.591 (2)0.697 (3)0.217 (4)0.074*
H10.70330.08250.36360.040*
H20.70560.09560.16920.039*
H40.30000.10960.00960.046*
H50.30700.11100.21050.045*
H60.21680.55290.35600.040*
H70.22080.56220.16070.039*
H90.21890.43230.01980.048*
H100.21040.42830.21970.047*
H130.27300.23430.32600.046*
H140.05020.13540.16890.055*
H150.01110.12010.04430.049*
H170.41270.32540.06180.037*
H18A0.01950.20260.20860.043*
H18B0.04970.07300.24810.043*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0284 (3)0.0296 (3)0.0157 (2)0.0014 (2)0.0078 (2)0.0102 (2)
Co20.0292 (3)0.0297 (3)0.0155 (2)0.0005 (2)0.0068 (2)0.0097 (2)
N10.0315 (12)0.0335 (13)0.0193 (10)0.0010 (10)0.0079 (9)0.0137 (10)
N20.0335 (12)0.0399 (15)0.0188 (10)0.0027 (11)0.0095 (9)0.0124 (10)
O10.0419 (12)0.0511 (14)0.0420 (11)0.0151 (10)0.0012 (9)0.0271 (11)
O20.0403 (11)0.0493 (13)0.0363 (10)0.0024 (10)0.0074 (9)0.0261 (10)
O30.0346 (10)0.0596 (15)0.0300 (10)0.0048 (10)0.0054 (9)0.0194 (10)
O40.0309 (10)0.0531 (14)0.0402 (11)0.0052 (9)0.0007 (9)0.0266 (10)
O50.0333 (10)0.0431 (12)0.0381 (10)0.0027 (9)0.0099 (9)0.0176 (9)
O1W0.0606 (13)0.0333 (12)0.0313 (10)0.0013 (10)0.0205 (10)0.0142 (9)
O2W0.0313 (10)0.0403 (12)0.0303 (9)0.0001 (9)0.0119 (8)0.0137 (9)
O3W0.0333 (10)0.0349 (12)0.0260 (9)0.0004 (9)0.0066 (8)0.0121 (8)
O4W0.0323 (10)0.0372 (12)0.0325 (9)0.0026 (9)0.0044 (9)0.0168 (9)
O5W0.0456 (12)0.0477 (15)0.0565 (13)0.0062 (11)0.0123 (12)0.0218 (12)
C10.0365 (15)0.0434 (18)0.0188 (12)0.0053 (13)0.0057 (11)0.0127 (12)
C20.0321 (14)0.0453 (18)0.0230 (12)0.0065 (13)0.0077 (11)0.0157 (12)
C30.0348 (14)0.0283 (15)0.0179 (11)0.0057 (12)0.0115 (11)0.0097 (11)
C40.0373 (16)0.055 (2)0.0189 (12)0.0146 (14)0.0025 (11)0.0128 (13)
C50.0370 (15)0.054 (2)0.0229 (12)0.0091 (14)0.0090 (12)0.0161 (13)
C60.0305 (15)0.0498 (19)0.0224 (12)0.0014 (13)0.0059 (11)0.0161 (13)
C70.0301 (14)0.0479 (18)0.0235 (12)0.0041 (13)0.0121 (11)0.0144 (12)
C80.0319 (14)0.0353 (16)0.0196 (12)0.0059 (13)0.0103 (11)0.0111 (11)
C90.0313 (15)0.067 (2)0.0218 (12)0.0015 (15)0.0063 (11)0.0185 (14)
C100.0338 (15)0.062 (2)0.0258 (13)0.0029 (14)0.0110 (12)0.0177 (14)
C110.0322 (14)0.0339 (16)0.0311 (13)0.0030 (12)0.0120 (12)0.0138 (12)
C120.0251 (13)0.0263 (15)0.0348 (14)0.0030 (11)0.0093 (11)0.0096 (12)
C130.0419 (16)0.0446 (18)0.0310 (13)0.0003 (14)0.0134 (13)0.0135 (13)
C140.0421 (17)0.057 (2)0.0437 (16)0.0108 (15)0.0204 (14)0.0158 (16)
C150.0333 (15)0.0475 (19)0.0392 (15)0.0057 (13)0.0085 (13)0.0152 (14)
C160.0289 (14)0.0394 (18)0.0320 (14)0.0044 (12)0.0068 (12)0.0159 (13)
C170.0291 (13)0.0320 (15)0.0363 (14)0.0029 (11)0.0131 (12)0.0144 (12)
C180.0283 (14)0.0445 (18)0.0347 (14)0.0004 (13)0.0037 (12)0.0198 (13)
C190.0328 (14)0.0236 (14)0.0356 (14)0.0030 (11)0.0079 (12)0.0132 (12)
Geometric parameters (Å, º) top
Co1—N12.1644 (19)C1—C21.384 (3)
Co2—N22.161 (2)C1—H10.9300
Co1—O1W2.072 (2)C2—C31.386 (4)
Co1—O2W2.1089 (19)C2—H20.9300
Co2—O3W2.0723 (19)C3—C3iii1.483 (4)
Co2—O4W2.134 (2)C3—C41.397 (4)
O1—C111.250 (3)C4—C51.386 (3)
O2—C111.259 (3)C4—H40.9300
O4—C191.252 (3)C5—H50.9300
O5—C191.251 (3)C6—C71.381 (3)
Co1—N1i2.1644 (19)C6—H60.9300
Co2—N2ii2.161 (2)C7—C81.388 (4)
Co1—O1Wi2.072 (2)C7—H70.9300
Co1—O2Wi2.1089 (19)C8—C8iv1.500 (4)
Co2—O3Wii2.0723 (19)C8—C91.388 (4)
Co2—O4Wii2.134 (2)C9—C101.380 (4)
N1—C11.335 (3)C9—H90.9300
N1—C51.336 (3)C10—H100.9300
N2—C61.334 (3)C11—C121.504 (4)
N2—C101.342 (3)C12—C131.382 (4)
O3—C161.385 (3)C12—C171.388 (4)
O3—C181.406 (3)C13—C141.379 (4)
O1W—H1W10.84 (3)C13—H130.9300
O1W—H1W20.85 (3)C14—C151.385 (4)
O2W—H2W10.85 (3)C14—H140.9300
O2W—H2W20.85 (3)C15—C161.393 (4)
O3W—H3W10.85 (3)C15—H150.9300
O3W—H3W20.85 (3)C16—C171.379 (4)
O4W—H4W10.85 (3)C17—H170.9300
O4W—H4W20.85 (3)C18—C191.519 (4)
O5W—H5W10.85 (2)C18—H18A0.9700
O5W—H5W20.85 (3)C18—H18B0.9700
N1i—Co1—N1180.0O4W—Co2—N2ii89.60 (9)
N2ii—Co2—N2180.0C1—N1—Co1121.03 (16)
O1W—Co1—N190.78 (8)C1—N1—C5116.0 (2)
O1Wi—Co1—N189.22 (8)C1—C2—C3120.1 (3)
O1W—Co1—O1Wi180.00C1—C2—H2119.9
O1W—Co1—O2W89.93 (9)C2—C1—H1117.9
O1Wi—Co1—O2W90.07 (9)C2—C3—C4115.8 (2)
O2Wi—Co1—N190.69 (8)C2—C3—C3iii122.1 (3)
O2W—Co1—N189.31 (8)C3—C2—H2119.9
O2Wi—Co1—O2W180.0C3—C4—H4119.9
O3W—Co2—N289.86 (8)C4—C3—C3iii122.1 (3)
O3Wii—Co2—N290.14 (8)C4—C5—H5118.2
O3W—Co2—O3Wii180.0C5—N1—Co1122.68 (17)
O3W—Co2—O4W90.75 (8)C5—C4—C3120.2 (2)
O3Wii—Co2—O4W89.25 (8)C5—C4—H4119.9
O4Wii—Co2—N289.60 (9)C6—N2—Co2122.54 (16)
O4W—Co2—N290.40 (9)C6—N2—C10116.0 (2)
O4Wii—Co2—O4W180.0C6—C7—C8119.7 (3)
Co1—O1W—H1W1118 (2)C6—C7—H7120.2
Co1—O1W—H1W2123 (2)C7—C6—H6117.9
Co1—O2W—H2W1119 (2)C7—C8—C9116.4 (2)
Co1—O2W—H2W2112 (2)C7—C8—C8iv121.5 (3)
Co2—O3W—H3W1117 (2)C8—C7—H7120.2
Co2—O3W—H3W2112 (2)C8—C9—H9119.9
Co2—O4W—H4W1115 (2)C9—C8—C8iv122.1 (3)
Co2—O4W—H4W2113 (2)C9—C10—H10118.2
N1—C1—C2124.2 (2)C10—N2—Co2121.35 (18)
N1—C1—H1117.9C10—C9—C8120.2 (2)
N1—C5—C4123.7 (3)C10—C9—H9119.9
N1—C5—H5118.2C12—C13—H13120.2
N2—C6—C7124.2 (2)C12—C17—H17119.6
N2—C6—H6117.9C13—C12—C17119.6 (3)
N2—C10—C9123.5 (3)C13—C12—C11121.4 (2)
N2—C10—H10118.2C13—C14—C15121.5 (3)
O1—C11—O2123.2 (3)C13—C14—H14119.3
O1—C11—C12117.5 (2)C14—C13—C12119.5 (3)
O2—C11—C12119.3 (3)C14—C13—H13120.2
O3—C16—C15124.5 (2)C14—C15—C16118.7 (3)
O3—C18—C19110.8 (2)C14—C15—H15120.6
O3—C18—H18A109.5C15—C14—H14119.3
O3—C18—H18B109.5C16—O3—C18117.7 (2)
O4—C19—C18115.1 (2)C16—C15—H15120.6
O5—C19—O4125.6 (2)C16—C17—C12120.7 (3)
O5—C19—C18119.3 (2)C16—C17—H17119.6
O1W—Co1—N1i89.22 (8)C17—C12—C11119.0 (2)
O1Wi—Co1—N1i90.78 (8)C17—C16—O3115.5 (2)
O1W—Co1—O2Wi90.07 (9)C17—C16—C15119.9 (2)
O1Wi—Co1—O2Wi89.93 (9)C19—C18—H18A109.5
O2Wi—Co1—N1i89.31 (8)C19—C18—H18B109.5
O2W—Co1—N1i90.69 (8)H1W1—O1W—H1W2110.8 (16)
O3W—Co2—N2ii90.14 (8)H2W1—O2W—H2W2109.3 (16)
O3Wii—Co2—N2ii89.86 (8)H3W1—O3W—H3W2108.4 (15)
O3W—Co2—O4Wii89.25 (8)H4W1—O4W—H4W2109.4 (16)
O3Wii—Co2—O4Wii90.75 (8)H5W1—O5W—H5W2111 (4)
O4Wii—Co2—N2ii90.40 (9)H18A—C18—H18B108.1
Co1—N1—C1—C2172.4 (2)O4W—Co2—N2—C1043.9 (2)
Co1—N1—C5—C4173.4 (2)C1—N1—C5—C40.5 (4)
Co2—N2—C6—C7175.3 (2)C1—C2—C3—C3iii178.3 (3)
Co2—N2—C10—C9175.7 (3)C1—C2—C3—C40.5 (4)
N1—C1—C2—C31.1 (5)C2—C3—C4—C51.6 (4)
N2—C6—C7—C81.2 (5)C3—C4—C5—N11.1 (5)
O1—C11—C12—C13151.4 (3)C3iii—C3—C4—C5177.3 (3)
O1—C11—C12—C1727.3 (4)C5—N1—C1—C21.6 (4)
O2—C11—C12—C1330.7 (4)C6—N2—C10—C91.5 (5)
O2—C11—C12—C17150.7 (3)C6—C7—C8—C8iv179.9 (3)
O3—C16—C17—C12178.5 (2)C6—C7—C8—C90.1 (4)
O3—C18—C19—O4169.3 (2)C7—C8—C9—C100.1 (5)
O3—C18—C19—O511.4 (4)C8—C9—C10—N20.6 (5)
O1W—Co1—N1—C149.9 (2)C8iv—C8—C9—C10179.7 (3)
O1Wi—Co1—N1—C1130.1 (2)C10—N2—C6—C71.8 (4)
O1W—Co1—N1—C5123.7 (2)C11—C12—C13—C14177.1 (3)
O1Wi—Co1—N1—C556.3 (2)C11—C12—C17—C16179.6 (3)
O2Wi—Co1—N1—C140.2 (2)C12—C13—C14—C152.7 (5)
O2W—Co1—N1—C1139.8 (2)C13—C12—C17—C160.9 (4)
O2Wi—Co1—N1—C5146.2 (2)C13—C14—C15—C161.3 (5)
O2W—Co1—N1—C533.8 (2)C14—C15—C16—O3179.6 (3)
O3W—Co2—N2—C6130.2 (2)C14—C15—C16—C171.2 (4)
O3Wii—Co2—N2—C649.8 (2)C15—C16—C17—C122.3 (4)
O3W—Co2—N2—C1046.8 (2)C16—O3—C18—C19174.0 (2)
O3Wii—Co2—N2—C10133.2 (2)C17—C12—C13—C141.6 (4)
O4Wii—Co2—N2—C640.9 (2)C18—O3—C16—C155.3 (4)
O4W—Co2—N2—C6139.1 (2)C18—O3—C16—C17173.9 (3)
O4Wii—Co2—N2—C10136.1 (2)
Symmetry codes: (i) x+1, y, z+1; (ii) x, y+1, z+1; (iii) x+1, y, z; (iv) x, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O5Wv0.84 (3)1.95 (3)2.791 (3)174 (3)
O1W—H1W2···O20.85 (3)1.86 (3)2.696 (3)170 (3)
O2W—H2W1···O4vi0.85 (3)1.89 (3)2.726 (3)164 (3)
O2W—H2W2···O5vii0.85 (3)1.99 (3)2.826 (3)168 (3)
O3W—H3W1···O1viii0.85 (3)1.83 (3)2.657 (3)164 (3)
O3W—H3W2···O5iv0.85 (3)1.91 (3)2.756 (3)170 (3)
O4W—H4W1···O2viii0.85 (3)1.92 (3)2.774 (3)179 (3)
O4W—H4W2···O4vii0.85 (3)1.93 (3)2.754 (3)167 (2)
O5W—H5W1···O10.85 (2)1.97 (3)2.771 (3)159 (3)
O5W—H5W2···O3ix0.85 (3)2.66 (3)3.440 (3)154 (3)
O5W—H5W2···O5ix0.85 (3)2.23 (2)2.938 (3)141 (3)
Symmetry codes: (iv) x, y+1, z; (v) x+1, y+1, z+1; (vi) x, y, z; (vii) x, y, z+1; (viii) x1, y, z; (ix) x+1, y+1, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds