catena-Poly­[[[di­aqua­bis(3-hydroxy­pyridine-κN)cobalt(II)]-μ-(4-carboxyl­ato­phenoxy)­acetato-κ²O:O′] monohydrate]

In the title one-dimensional coordination polymer, {[Co(4-CPOA)(3-PyOH)₂(H₂O)₂]·H₂O}_n [4-CPOA²⁻ is the 4-carboxy­phenoxy­acetate dianion (C₉H₆O₅²⁻) and 3-PyOH is 3-hydroxy­pyridine (C₅H₅NO)], the Co^II atom has a distorted octahedral coordination geometry, defined by two carboxyl O-atom donors from two 4-CPOA²⁻ groups, two N-atom donors from two 3-PyOH co-ligands and two water mol­ecules. The Co^II atoms are bridged by bis-monodentate carboxyl­ate groups, forming a one-dimensional chain structure. The Co...Co separation within the polymer is 10.862 (3) Å. The chains are linked into a three-dimensional supramolecular network via O—H...O hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.039
• wR factor = 0.105
• Data-to-parameter ratio = 14.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: RAPID-AUTO (Rigaku Corporation, 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[[[diaquabis(3-hydroxypyridine-κN)cobalt(II)]-µ- (4-carboxylatophenoxyacetato-κ²O:O'] monohydrate]

Crystal data

[Co(C9H6O5)(C5H5NO)2(H2O)2]·H2O	Z = 2
Mr = 497.32	F(000) = 514
Triclinic, P1	Dx = 1.631 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.5590 (15) Å	Cell parameters from 8672 reflections
b = 10.862 (2) Å	θ = 3.2–27.4°
c = 13.144 (3) Å	µ = 0.91 mm^−1
α = 72.12 (3)°	T = 293 K
β = 80.82 (3)°	Prism, pink
γ = 84.33 (3)°	0.36 × 0.25 × 0.18 mm
V = 1012.5 (4) Å^3

Data collection

Rigaku R-AXIS RAPID diffractometer	4570 independent reflections
Radiation source: fine-focus sealed tube	4127 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.2°
ω scans	h = −9→9
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −14→14
Tmin = 0.735, Tmax = 0.853	l = −17→17
9625 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.039	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.105	H atoms treated by a mixture of independent and constrained refinement
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0647P)^2 + 0.5036P] where P = (Fo^2 + 2Fc^2)/3
4570 reflections	(Δ/σ)max = 0.001
307 parameters	Δρmax = 0.95 e Å^−3
8 restraints	Δρmin = −0.65 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.57675 (3)	0.11242 (2)	0.304973 (19)	0.02519 (10)
N1	0.4339 (2)	0.04799 (16)	0.20221 (14)	0.0295 (3)
N2	0.4971 (3)	0.30973 (17)	0.22835 (15)	0.0345 (4)
O1	0.3255 (3)	0.17175 (19)	−0.06642 (15)	0.0574 (5)
O2	0.0993 (3)	0.48699 (19)	0.13359 (18)	0.0607 (5)
O3	0.70617 (18)	0.18085 (14)	0.40515 (12)	0.0308 (3)
O4	0.99550 (19)	0.12664 (16)	0.36146 (13)	0.0390 (3)
O5	0.7982 (2)	0.30516 (13)	0.54439 (12)	0.0328 (3)
O6	0.8003 (2)	0.87870 (14)	0.22309 (11)	0.0334 (3)
O7	0.66386 (19)	0.91639 (13)	0.37453 (11)	0.0288 (3)
O1W	0.34464 (19)	0.09033 (15)	0.41483 (12)	0.0328 (3)
O2W	0.8296 (2)	0.12620 (14)	0.19589 (12)	0.0345 (3)
O3W	0.9636 (4)	0.2836 (3)	−0.0038 (2)	0.1216 (14)
C1	0.3427 (3)	−0.0604 (2)	0.24134 (18)	0.0359 (4)
C2	0.2407 (3)	−0.0992 (2)	0.1793 (2)	0.0439 (5)
C3	0.2306 (3)	−0.0245 (2)	0.0735 (2)	0.0430 (5)
C4	0.3251 (3)	0.0864 (2)	0.03338 (18)	0.0374 (5)
C5	0.4259 (3)	0.1177 (2)	0.10036 (17)	0.0342 (4)
C6	0.6156 (4)	0.4019 (2)	0.1970 (2)	0.0468 (6)
C7	0.5687 (4)	0.5290 (2)	0.1459 (3)	0.0588 (7)
C8	0.3953 (4)	0.5628 (2)	0.1228 (2)	0.0537 (7)
C9	0.2729 (3)	0.4674 (2)	0.15331 (19)	0.0405 (5)
C10	0.3282 (3)	0.3427 (2)	0.20778 (18)	0.0367 (5)
C11	0.8695 (3)	0.17379 (17)	0.41551 (16)	0.0271 (4)
C12	0.9263 (3)	0.22151 (19)	0.50237 (17)	0.0306 (4)
C13	0.7883 (3)	0.43298 (18)	0.48566 (16)	0.0283 (4)
C14	0.6829 (3)	0.51529 (19)	0.53698 (16)	0.0309 (4)
C15	0.6617 (3)	0.64567 (19)	0.48400 (16)	0.0296 (4)
C16	0.7479 (2)	0.69777 (18)	0.37905 (16)	0.0271 (4)
C17	0.8529 (3)	0.61416 (19)	0.32895 (17)	0.0326 (4)
C18	0.8726 (3)	0.48303 (19)	0.38085 (17)	0.0326 (4)
C19	0.7355 (2)	0.83948 (18)	0.32175 (15)	0.0268 (4)
H1W1	0.347 (3)	0.092 (3)	0.4780 (11)	0.049*
H1W2	0.2391 (18)	0.099 (3)	0.3997 (19)	0.049*
H2W1	0.830 (4)	0.0493 (14)	0.191 (2)	0.052*
H2W2	0.898 (3)	0.126 (2)	0.2412 (19)	0.052*
H3W1	0.8843	0.2559	0.0503	0.182*
H3W2	1.0594	0.2366	0.0081	0.182*
H1	0.3482	−0.1109	0.3122	0.043*
H2	0.1791	−0.1750	0.2084	0.053*
H3	0.1620	−0.0487	0.0307	0.052*
H5	0.4914	0.1917	0.0725	0.041*
H6	0.7336	0.3796	0.2102	0.056*
H7	0.6532	0.5917	0.1269	0.071*
H8	0.3617	0.6480	0.0875	0.064*
H10	0.2446	0.2791	0.2311	0.044*
H12A	0.9539	0.1467	0.5617	0.037*
H12B	1.0360	0.2668	0.4728	0.037*
H14	0.6266	0.4820	0.6073	0.037*
H15	0.5894	0.6995	0.5184	0.035*
H17	0.9110	0.6474	0.2591	0.039*
H18	0.9418	0.4286	0.3458	0.039*
H20	0.287 (5)	0.148 (4)	−0.116 (2)	0.086*
H21	0.092 (6)	0.5648 (16)	0.094 (3)	0.091*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.02593 (15)	0.02414 (14)	0.02636 (15)	0.00042 (9)	−0.00634 (10)	−0.00788 (10)
N1	0.0301 (8)	0.0309 (8)	0.0296 (8)	−0.0012 (6)	−0.0069 (7)	−0.0108 (7)
N2	0.0388 (9)	0.0266 (8)	0.0383 (9)	−0.0001 (7)	−0.0099 (8)	−0.0077 (7)
O1	0.0905 (15)	0.0493 (10)	0.0393 (9)	−0.0041 (10)	−0.0274 (10)	−0.0137 (8)
O2	0.0457 (10)	0.0492 (11)	0.0688 (13)	0.0120 (8)	−0.0103 (9)	0.0062 (9)
O3	0.0256 (6)	0.0334 (7)	0.0389 (8)	0.0007 (5)	−0.0089 (6)	−0.0171 (6)
O4	0.0276 (7)	0.0512 (9)	0.0457 (9)	0.0030 (6)	−0.0062 (6)	−0.0263 (7)
O5	0.0397 (8)	0.0253 (6)	0.0342 (7)	0.0001 (6)	−0.0048 (6)	−0.0109 (6)
O6	0.0411 (8)	0.0324 (7)	0.0277 (7)	−0.0008 (6)	−0.0031 (6)	−0.0114 (6)
O7	0.0348 (7)	0.0253 (6)	0.0273 (6)	0.0040 (5)	−0.0063 (5)	−0.0100 (5)
O1W	0.0275 (7)	0.0442 (8)	0.0284 (7)	0.0015 (6)	−0.0042 (6)	−0.0139 (6)
O2W	0.0377 (8)	0.0329 (7)	0.0336 (8)	−0.0023 (6)	−0.0048 (6)	−0.0106 (6)
O3W	0.0730 (16)	0.103 (2)	0.108 (2)	0.0378 (15)	0.0201 (15)	0.0566 (17)
C1	0.0343 (10)	0.0361 (10)	0.0362 (11)	−0.0032 (8)	−0.0034 (9)	−0.0095 (9)
C2	0.0382 (11)	0.0440 (12)	0.0537 (14)	−0.0115 (10)	−0.0026 (10)	−0.0192 (11)
C3	0.0365 (11)	0.0526 (13)	0.0494 (13)	−0.0003 (10)	−0.0127 (10)	−0.0260 (11)
C4	0.0415 (11)	0.0410 (11)	0.0338 (11)	0.0059 (9)	−0.0100 (9)	−0.0170 (9)
C5	0.0410 (11)	0.0325 (10)	0.0309 (10)	−0.0034 (8)	−0.0069 (8)	−0.0107 (8)
C6	0.0484 (13)	0.0321 (11)	0.0601 (15)	−0.0062 (10)	−0.0179 (12)	−0.0075 (10)
C7	0.0618 (16)	0.0323 (12)	0.0768 (19)	−0.0127 (11)	−0.0162 (15)	−0.0020 (12)
C8	0.0655 (17)	0.0282 (11)	0.0581 (15)	0.0032 (11)	−0.0114 (13)	0.0008 (10)
C9	0.0439 (12)	0.0356 (11)	0.0360 (11)	0.0079 (9)	−0.0052 (9)	−0.0047 (9)
C10	0.0375 (11)	0.0301 (10)	0.0394 (11)	0.0005 (8)	−0.0053 (9)	−0.0066 (8)
C11	0.0281 (9)	0.0205 (8)	0.0321 (9)	−0.0008 (7)	−0.0067 (7)	−0.0056 (7)
C12	0.0312 (9)	0.0269 (9)	0.0370 (10)	0.0028 (7)	−0.0113 (8)	−0.0122 (8)
C13	0.0290 (9)	0.0256 (9)	0.0334 (10)	−0.0020 (7)	−0.0079 (8)	−0.0111 (7)
C14	0.0322 (10)	0.0321 (10)	0.0308 (10)	−0.0037 (8)	−0.0011 (8)	−0.0137 (8)
C15	0.0283 (9)	0.0296 (9)	0.0343 (10)	−0.0006 (7)	−0.0026 (8)	−0.0157 (8)
C16	0.0274 (9)	0.0266 (9)	0.0309 (9)	−0.0008 (7)	−0.0070 (7)	−0.0121 (7)
C17	0.0386 (10)	0.0301 (10)	0.0296 (10)	−0.0013 (8)	−0.0006 (8)	−0.0117 (8)
C18	0.0365 (10)	0.0286 (9)	0.0358 (10)	0.0011 (8)	−0.0016 (8)	−0.0167 (8)
C19	0.0259 (8)	0.0292 (9)	0.0290 (9)	0.0001 (7)	−0.0084 (7)	−0.0123 (7)

Geometric parameters (Å, º)

Co1—N1	2.1621 (17)	C2—C3	1.389 (4)
Co1—N2	2.1406 (19)	C2—H2	0.9300
Co1—O3	2.0974 (15)	C3—C4	1.379 (3)
Co1—O7^i	2.1266 (15)	C3—H3	0.9300
Co1—O1W	2.0695 (16)	C4—C5	1.385 (3)
Co1—O2W	2.1867 (17)	C5—H5	0.9300
O3—C11	1.256 (2)	C6—C7	1.375 (3)
O4—C11	1.259 (2)	C6—H6	0.9300
O6—C19	1.266 (2)	C7—C8	1.381 (4)
O7—C19	1.272 (2)	C7—H7	0.9300
N1—C1	1.342 (3)	C8—C9	1.381 (4)
N1—C5	1.328 (3)	C8—H8	0.9300
N2—C6	1.334 (3)	C9—C10	1.382 (3)
N2—C10	1.339 (3)	C10—H10	0.9300
O1—C4	1.354 (3)	C11—C12	1.523 (3)
O1—H20	0.87 (3)	C12—H12A	0.9700
O2—C9	1.362 (3)	C12—H12B	0.9700
O2—H21	0.85 (3)	C13—C14	1.395 (3)
O5—C12	1.426 (2)	C13—C18	1.388 (3)
O5—C13	1.367 (2)	C14—C15	1.379 (3)
O7—Co1^ii	2.1266 (15)	C14—H14	0.9300
O1W—H1W1	0.84 (2)	C15—C16	1.398 (3)
O1W—H1W2	0.84 (2)	C15—H15	0.9300
O2W—H2W1	0.85 (2)	C16—C17	1.395 (3)
O2W—H2W2	0.85 (2)	C16—C19	1.492 (3)
O3W—H3W1	0.8500	C17—C18	1.382 (3)
O3W—H3W2	0.8500	C17—H17	0.9300
C1—C2	1.383 (3)	C18—H18	0.9300
C1—H1	0.9300
N1—Co1—O2W	93.62 (6)	C2—C3—H3	120.9
N2—Co1—N1	90.57 (7)	C3—C2—H2	120.2
N2—Co1—O2W	91.82 (7)	C3—C4—C5	118.5 (2)
O3—Co1—N1	177.53 (5)	C4—O1—H20	119 (3)
O3—Co1—N2	87.52 (7)	C4—C3—C2	118.3 (2)
O3—Co1—O7^i	93.38 (6)	C4—C3—H3	120.9
O3—Co1—O2W	88.01 (6)	C4—C5—H5	118.2
O7^i—Co1—N1	88.59 (6)	C5—N1—Co1	121.13 (14)
O7^i—Co1—N2	177.38 (6)	C5—N1—C1	117.99 (18)
O7^i—Co1—O2W	85.75 (6)	C6—N2—Co1	120.90 (15)
O1W—Co1—N1	87.73 (6)	C6—N2—C10	118.47 (19)
O1W—Co1—N2	91.32 (7)	C6—C7—C8	119.6 (2)
O1W—Co1—O3	90.74 (6)	C6—C7—H7	120.2
O1W—Co1—O7^i	91.13 (7)	C7—C6—H6	119.0
O1W—Co1—O2W	176.56 (5)	C7—C8—H8	120.7
Co1—O1W—H1W1	120.6 (17)	C8—C7—H7	120.2
Co1—O1W—H1W2	125.9 (17)	C8—C9—C10	118.5 (2)
H1W1—O1W—H1W2	111.5 (16)	C9—O2—H21	104 (3)
Co1—O2W—H2W1	95 (2)	C9—C8—C7	118.7 (2)
Co1—O2W—H2W2	97 (2)	C9—C8—H8	120.7
N1—C1—C2	121.9 (2)	C9—C10—H10	118.7
N1—C1—H1	119.0	C10—N2—Co1	120.61 (15)
N1—C5—C4	123.6 (2)	C11—O3—Co1	130.03 (13)
N1—C5—H5	118.2	C11—C12—H12A	108.4
N2—C6—C7	122.0 (2)	C11—C12—H12B	108.4
N2—C6—H6	119.0	C13—O5—C12	117.52 (16)
N2—C10—C9	122.7 (2)	C13—C14—H14	119.8
N2—C10—H10	118.7	C13—C18—H18	120.2
O1—C4—C3	125.8 (2)	C14—C15—C16	120.62 (18)
O1—C4—C5	115.7 (2)	C14—C15—H15	119.7
O2—C9—C8	124.6 (2)	C15—C14—C13	120.33 (19)
O2—C9—C10	116.9 (2)	C15—C14—H14	119.8
O3—C11—O4	125.80 (18)	C15—C16—C19	121.89 (17)
O3—C11—C12	119.27 (17)	C16—C15—H15	119.7
O4—C11—C12	114.90 (17)	C16—C17—H17	119.3
O5—C12—C11	115.70 (16)	C17—C16—C15	118.30 (18)
O5—C12—H12A	108.4	C17—C16—C19	119.77 (18)
O5—C12—H12B	108.4	C17—C18—C13	119.61 (19)
O5—C13—C14	115.78 (18)	C17—C18—H18	120.2
O5—C13—C18	124.54 (18)	C18—C13—C14	119.68 (18)
O6—C19—O7	122.57 (18)	C18—C17—C16	121.44 (19)
O6—C19—C16	118.67 (17)	C18—C17—H17	119.3
O7—C19—C16	118.75 (17)	C19—O7—Co1^ii	125.15 (12)
C1—N1—Co1	120.78 (14)	H2W1—O2W—H2W2	108.6 (15)
C1—C2—C3	119.6 (2)	H3W1—O3W—H3W2	107.7
C1—C2—H2	120.2	H12A—C12—H12B	107.4
C2—C1—H1	119.0
Co1—N1—C1—C2	175.70 (17)	O3—C11—C12—O5	−17.9 (3)
Co1—N1—C5—C4	−174.84 (16)	O5—C13—C14—C15	−178.89 (17)
Co1—N2—C6—C7	178.8 (2)	O5—C13—C18—C17	179.81 (18)
Co1—N2—C10—C9	−176.39 (18)	O4—C11—C12—O5	163.88 (17)
Co1—O3—C11—O4	3.5 (3)	C1—C2—C3—C4	0.5 (4)
Co1—O3—C11—C12	−174.52 (13)	C1—N1—C5—C4	1.7 (3)
Co1^ii—O7—C19—O6	16.7 (3)	C2—C3—C4—O1	−177.9 (2)
Co1^ii—O7—C19—C16	−164.96 (12)	C2—C3—C4—C5	0.2 (3)
N1—Co1—N2—C6	−133.8 (2)	C3—C4—C5—N1	−1.4 (3)
N1—Co1—N2—C10	44.10 (18)	C5—N1—C1—C2	−0.8 (3)
N1—C1—C2—C3	−0.2 (3)	C6—C7—C8—C9	0.8 (5)
N2—Co1—N1—C1	−141.19 (16)	C6—N2—C10—C9	1.6 (3)
N2—Co1—N1—C5	35.21 (16)	C7—C8—C9—O2	−178.6 (3)
N2—Co1—O3—C11	−117.55 (18)	C7—C8—C9—C10	1.5 (4)
N2—C6—C7—C8	−2.0 (5)	C8—C9—C10—N2	−2.7 (4)
O3—Co1—N2—C6	47.73 (19)	C10—N2—C6—C7	0.8 (4)
O3—Co1—N2—C10	−134.33 (18)	C12—O5—C13—C14	−170.13 (17)
O7^i—Co1—N1—C1	41.30 (16)	C12—O5—C13—C18	10.8 (3)
O7^i—Co1—N1—C5	−142.30 (16)	C13—O5—C12—C11	−81.1 (2)
O7^i—Co1—O3—C11	59.99 (17)	C13—C14—C15—C16	−1.2 (3)
O1W—Co1—N1—C1	−49.89 (16)	C14—C13—C18—C17	0.8 (3)
O1W—Co1—N1—C5	126.51 (16)	C14—C15—C16—C17	1.1 (3)
O1W—Co1—N2—C6	138.42 (19)	C14—C15—C16—C19	−176.71 (17)
O1W—Co1—N2—C10	−43.64 (18)	C15—C16—C17—C18	−0.1 (3)
O1W—Co1—O3—C11	151.16 (17)	C15—C16—C19—O6	−172.50 (18)
O2W—Co1—N1—C1	126.95 (16)	C15—C16—C19—O7	9.0 (3)
O2W—Co1—N1—C5	−56.65 (16)	C16—C17—C18—C13	−0.9 (3)
O2W—Co1—N2—C6	−40.2 (2)	C17—C16—C19—O6	9.7 (3)
O2W—Co1—N2—C10	137.74 (17)	C17—C16—C19—O7	−168.72 (18)
O2W—Co1—O3—C11	−25.64 (17)	C18—C13—C14—C15	0.2 (3)
O1—C4—C5—N1	176.9 (2)	C19—C16—C17—C18	177.77 (18)
O2—C9—C10—N2	177.3 (2)

Symmetry codes: (i) x, y−1, z; (ii) x, y+1, z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H20···O6^iii	0.87 (3)	1.76 (3)	2.620 (2)	172 (4)
O2—H21···O3W^iii	0.85 (3)	1.77 (3)	2.600 (3)	167 (4)
O1W—H1W2···O4^iv	0.84 (2)	1.96 (2)	2.798 (2)	177 (3)
O1W—H1W1···O7^v	0.84 (2)	1.90 (2)	2.738 (2)	175 (3)
O2W—H2W2···O4	0.85 (2)	1.85 (2)	2.681 (2)	166 (3)
O2W—H2W1···O6^i	0.85 (2)	1.80 (2)	2.628 (2)	163 (3)
O3W—H3W2···O1^vi	0.85	2.24	2.979 (4)	145
O3W—H3W1···O2W	0.85	2.01	2.752 (3)	146

Symmetry codes: (i) x, y−1, z; (iii) −x+1, −y+1, −z; (iv) x−1, y, z; (v) −x+1, −y+1, −z+1; (vi) x+1, y, z.