Poly[[[(2,2′-bipyridine-κ²N,N′)cobalt(II)]-μ₃-5-hydroxy­isophthalato-κ⁴O,O′:O′′:O′′′] dihydrate]

In the title compound, {[Co(C₈H₄O₅)(C₁₀H₈N₂)]·2H₂O]}_n or {[Co(OH-BDC)(2,2′-bipy)]·2H₂O]}_n (where OH-H₂BDC is 5-hydroxy­isophthalic acid and 2,2′-bipy is 2,2′-bipyridine), the Co atoms are chelated by two N atoms from the 2,2′-bipy ligand and by four O atoms from OH-BDC ligands in a highly distorted octa­hedral geometry. OH-BDC acts as a tetra­dentate ligand, with one carboxyl­ate group chelating one Co atom and the other binding in a monodentate fashion to two other Co atoms to form a one-dimensional zigzag chain. In the crystal structure, one of the solvent water mol­ecules lies on a crystallographic twofold axis. The one-dimensional mol­ecular chains are assembled into a two-dimensional network via O—H...O hydrogen-bonding inter­actions, while π–π stacking inter­actions generate a three-dimensional open framework between the two-dimensional networks.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.005 Å
• Disorder in solvent or counterion
• R factor = 0.054
• wR factor = 0.131
• Data-to-parameter ratio = 14.1

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 ............       0.25 Ratio
PLAT128_ALERT_4_C Non-standard setting of Space group P2/c    ....    P2/n
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      17.00 Perc.

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

   4 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

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Computing details

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2000); software used to prepare material for publication: SHELXTL.

Poly[[[(2,2'-bipyridine-κ²N:N')cobalt(II)]-µ₃-5-hydroxyisophthalato- k⁴O,O':O'':O'''] dihydrate]

Crystal data

[Co(C8H4O5)(C10H8N2)]·2H2O]	F(000) = 884
Mr = 431.26	Dx = 1.540 Mg m^−3
Monoclinic, P2/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yac	Cell parameters from 994 reflections
a = 10.917 (3) Å	θ = 2.1–26.0°
b = 11.530 (3) Å	µ = 0.97 mm^−1
c = 15.079 (5) Å	T = 298 K
β = 101.473 (5)°	Block, red
V = 1860 (1) Å^3	0.32 × 0.28 × 0.26 mm
Z = 4

Data collection

Bruker SMART APEX CCD area-detector diffractometer	3643 independent reflections
Radiation source: fine-focus sealed tube	2931 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.035
φ and ω scans	θmax = 26.0°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 2000)	h = −13→13
Tmin = 0.747, Tmax = 0.787	k = −14→13
9780 measured reflections	l = −9→18

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.054	H-atom parameters constrained
wR(F^2) = 0.131	w = 1/[σ^2(Fo^2) + (0.0615P)^2 + 2.1186P] where P = (Fo^2 + 2Fc^2)/3
S = 1.00	(Δ/σ)max < 0.001
3643 reflections	Δρmax = 0.26 e Å^−3
258 parameters	Δρmin = −0.41 e Å^−3
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 1997)
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.003

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.3308 (3)	0.8366 (3)	0.4921 (2)	0.0387 (8)
H1	0.3238	0.7605	0.5109	0.046*
C2	0.3037 (4)	0.9259 (4)	0.5470 (3)	0.0476 (9)
H2	0.2790	0.9102	0.6013	0.057*
C3	0.3144 (4)	1.0375 (4)	0.5187 (3)	0.0489 (10)
H3	0.2986	1.0994	0.5544	0.059*
C4	0.3487 (4)	1.0575 (3)	0.4371 (3)	0.0450 (9)
H4	0.3540	1.1329	0.4163	0.054*
C5	0.3753 (3)	0.9644 (3)	0.3861 (3)	0.0391 (8)
C6	0.4143 (3)	0.9743 (3)	0.2981 (2)	0.0351 (7)
C7	0.4454 (3)	1.0775 (3)	0.2625 (2)	0.0376 (8)
H7	0.4418	1.1467	0.2935	0.045*
C8	0.4817 (3)	1.0767 (3)	0.1807 (3)	0.0426 (9)
H8	0.5018	1.1457	0.1551	0.051*
C9	0.4881 (4)	0.9743 (3)	0.1373 (3)	0.0487 (10)
H9	0.5126	0.9723	0.0817	0.058*
C10	0.4579 (4)	0.8742 (4)	0.1767 (3)	0.0456 (9)
H10	0.4631	0.8042	0.1469	0.055*
C11	0.3454 (3)	0.5831 (3)	0.1752 (2)	0.0394 (8)
C12	0.3467 (3)	0.4890 (3)	0.1082 (2)	0.0357 (7)
C13	0.2379 (3)	0.4599 (3)	0.0492 (2)	0.0378 (8)
H13	0.1644	0.4995	0.0516	0.045*
C14	0.2370 (4)	0.3725 (3)	−0.0132 (3)	0.0434 (9)
C15	0.1178 (3)	0.3354 (3)	−0.0729 (2)	0.0326 (7)
C16	0.3484 (3)	0.3163 (3)	−0.0195 (2)	0.0349 (7)
H16	0.3488	0.2597	−0.0634	0.042*
C17	0.4597 (3)	0.3453 (3)	0.0403 (2)	0.0392 (8)
C18	0.4589 (3)	0.4304 (3)	0.1052 (2)	0.0336 (7)
H18	0.5318	0.4486	0.1463	0.040*
Co1	0.40672 (5)	0.72064 (4)	0.33049 (3)	0.04107 (17)
N1	0.3659 (3)	0.8548 (3)	0.41472 (19)	0.0386 (7)
N2	0.4213 (3)	0.8727 (2)	0.2563 (2)	0.0375 (7)
O1	0.2651 (2)	0.6611 (2)	0.15602 (16)	0.0383 (6)
O2	0.4277 (2)	0.5842 (2)	0.24745 (15)	0.0340 (5)
O3	0.0155 (2)	0.3618 (2)	−0.05048 (16)	0.0387 (6)
O4	0.1178 (2)	0.27619 (19)	−0.14217 (15)	0.0340 (5)
O5	0.5646 (2)	0.2872 (2)	0.03121 (18)	0.0461 (6)
H5	0.6176	0.2935	0.0779	0.055*
O6	0.2500	0.4179 (3)	0.7500	0.0443 (9)
H6A	0.2013	0.3829	0.7786	0.053*
O7	0.5012 (3)	0.3685 (3)	0.3576 (2)	0.0601 (8)
H7A	0.5007	0.3850	0.4125	0.072*
H7B	0.4683	0.4237	0.3237	0.072*
O8	0.7394 (4)	0.3391 (5)	0.3372 (3)	0.0430 (12)	0.50
H8A	0.6561	0.3121	0.3346	0.052*	0.50
H8B	0.7581	0.3780	0.2852	0.052*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0404 (19)	0.0362 (18)	0.042 (2)	−0.0046 (15)	0.0134 (16)	−0.0054 (15)
C2	0.044 (2)	0.054 (2)	0.049 (2)	−0.0047 (18)	0.0165 (18)	−0.0177 (19)
C3	0.048 (2)	0.048 (2)	0.053 (2)	0.0027 (18)	0.0168 (19)	−0.0144 (19)
C4	0.057 (2)	0.0313 (18)	0.044 (2)	0.0017 (17)	0.0031 (18)	−0.0113 (16)
C5	0.0269 (16)	0.0406 (19)	0.047 (2)	−0.0012 (14)	0.0007 (15)	−0.0051 (16)
C6	0.0342 (17)	0.0261 (16)	0.0409 (18)	−0.0042 (13)	−0.0027 (14)	0.0051 (14)
C7	0.0415 (19)	0.0283 (16)	0.0392 (19)	−0.0092 (14)	−0.0012 (15)	0.0137 (14)
C8	0.0398 (19)	0.045 (2)	0.045 (2)	−0.0200 (16)	0.0129 (16)	0.0159 (17)
C9	0.047 (2)	0.050 (2)	0.051 (2)	−0.0123 (18)	0.0139 (18)	0.0230 (19)
C10	0.048 (2)	0.051 (2)	0.039 (2)	−0.0047 (18)	0.0128 (17)	0.0093 (17)
C11	0.0409 (19)	0.045 (2)	0.0332 (18)	−0.0052 (16)	0.0085 (16)	−0.0006 (15)
C12	0.0414 (19)	0.0387 (18)	0.0265 (16)	−0.0004 (15)	0.0058 (14)	0.0030 (14)
C13	0.0419 (19)	0.0419 (19)	0.0301 (17)	0.0023 (15)	0.0084 (15)	0.0029 (15)
C14	0.041 (2)	0.046 (2)	0.042 (2)	0.0010 (16)	0.0039 (16)	0.0046 (17)
C15	0.0278 (16)	0.0439 (19)	0.0255 (16)	−0.0005 (14)	0.0035 (13)	0.0031 (14)
C16	0.0348 (17)	0.0418 (18)	0.0284 (16)	0.0045 (14)	0.0071 (14)	−0.0025 (14)
C17	0.0417 (19)	0.044 (2)	0.0320 (17)	0.0031 (16)	0.0084 (15)	0.0011 (15)
C18	0.0415 (18)	0.0277 (16)	0.0305 (17)	0.0030 (14)	0.0044 (14)	0.0023 (13)
Co1	0.0413 (3)	0.0372 (3)	0.0431 (3)	−0.0003 (2)	0.0045 (2)	−0.0002 (2)
N1	0.0420 (17)	0.0430 (17)	0.0304 (15)	−0.0035 (13)	0.0059 (13)	−0.0028 (13)
N2	0.0431 (16)	0.0300 (14)	0.0367 (16)	−0.0002 (12)	0.0015 (13)	0.0052 (12)
O1	0.0309 (12)	0.0459 (14)	0.0389 (13)	0.0096 (11)	0.0090 (10)	−0.0003 (11)
O2	0.0310 (12)	0.0345 (12)	0.0322 (12)	0.0056 (9)	−0.0039 (10)	−0.0109 (10)
O3	0.0399 (14)	0.0326 (12)	0.0411 (14)	0.0022 (10)	0.0021 (11)	−0.0055 (10)
O4	0.0347 (12)	0.0345 (12)	0.0318 (12)	−0.0015 (10)	0.0042 (10)	−0.0106 (10)
O5	0.0419 (14)	0.0470 (15)	0.0490 (15)	0.0117 (12)	0.0078 (12)	−0.0133 (12)
O6	0.045 (2)	0.049 (2)	0.044 (2)	0.000	0.0230 (17)	0.000
O7	0.0657 (19)	0.0593 (18)	0.0564 (18)	0.0191 (15)	0.0151 (15)	−0.0039 (14)
O8	0.034 (2)	0.060 (3)	0.038 (3)	0.007 (2)	0.013 (2)	0.009 (2)

Geometric parameters (Å, º)

C1—N1	1.315 (4)	C13—C14	1.378 (5)
C1—C2	1.389 (5)	C13—H13	0.9300
C1—H1	0.9300	C14—C16	1.398 (5)
C2—C3	1.368 (6)	C14—C15	1.490 (5)
C2—H2	0.9300	C15—O4	1.248 (4)
C3—C4	1.375 (6)	C15—O3	1.267 (4)
C3—H3	0.9300	C16—C17	1.403 (5)
C4—C5	1.385 (5)	C16—H16	0.9300
C4—H4	0.9300	C17—O5	1.358 (4)
C5—N1	1.345 (5)	C17—C18	1.386 (5)
C5—C6	1.476 (5)	C18—H18	0.9300
C6—N2	1.340 (4)	Co1—O1^i	2.045 (2)
C6—C7	1.375 (4)	Co1—O2	2.052 (2)
C7—C8	1.368 (5)	Co1—N2	2.102 (3)
C7—H7	0.9300	Co1—N1	2.105 (3)
C8—C9	1.358 (6)	Co1—O3^ii	2.165 (2)
C8—H8	0.9300	Co1—O4^ii	2.259 (2)
C9—C10	1.368 (5)	O1—Co1^i	2.045 (2)
C9—H9	0.9300	O3—Co1^iii	2.165 (2)
C10—N2	1.339 (5)	O4—Co1^iii	2.259 (2)
C10—H10	0.9300	O5—H5	0.8200
C11—O1	1.249 (4)	O6—H6A	0.8500
C11—O2	1.267 (4)	O7—H7A	0.8501
C11—C12	1.485 (5)	O7—H7B	0.8499
C12—C13	1.376 (5)	O8—H8A	0.9543
C12—C18	1.407 (5)	O8—H8B	0.9600
N1—C1—C2	123.0 (4)	C16—C14—C15	119.6 (3)
N1—C1—H1	118.5	O4—C15—O3	120.1 (3)
C2—C1—H1	118.5	O4—C15—C14	121.1 (3)
C3—C2—C1	118.0 (4)	O3—C15—C14	118.7 (3)
C3—C2—H2	121.0	C14—C16—C17	120.0 (3)
C1—C2—H2	121.0	C14—C16—H16	120.0
C2—C3—C4	119.4 (4)	C17—C16—H16	120.0
C2—C3—H3	120.3	O5—C17—C18	123.0 (3)
C4—C3—H3	120.3	O5—C17—C16	117.2 (3)
C3—C4—C5	119.5 (4)	C18—C17—C16	119.8 (3)
C3—C4—H4	120.3	C17—C18—C12	119.3 (3)
C5—C4—H4	120.3	C17—C18—H18	120.3
N1—C5—C4	120.8 (4)	C12—C18—H18	120.3
N1—C5—C6	114.6 (3)	O1^i—Co1—O2	91.12 (10)
C4—C5—C6	124.7 (3)	O1^i—Co1—N2	120.04 (11)
N2—C6—C7	122.1 (3)	O2—Co1—N2	106.59 (11)
N2—C6—C5	114.1 (3)	O1^i—Co1—N1	83.01 (11)
C7—C6—C5	123.8 (3)	O2—Co1—N1	174.06 (11)
C8—C7—C6	119.0 (4)	N2—Co1—N1	75.85 (12)
C8—C7—H7	120.5	O1^i—Co1—O3^ii	97.63 (10)
C6—C7—H7	120.5	O2—Co1—O3^ii	93.44 (9)
C9—C8—C7	119.4 (3)	N2—Co1—O3^ii	136.06 (10)
C9—C8—H8	120.3	N1—Co1—O3^ii	88.24 (11)
C7—C8—H8	120.3	O1^i—Co1—O4^ii	155.47 (9)
C8—C9—C10	119.0 (4)	O2—Co1—O4^ii	83.68 (9)
C8—C9—H9	120.5	N2—Co1—O4^ii	84.33 (10)
C10—C9—H9	120.5	N1—Co1—O4^ii	102.04 (10)
N2—C10—C9	122.7 (4)	O3^ii—Co1—O4^ii	58.97 (9)
N2—C10—H10	118.6	C1—N1—C5	119.3 (3)
C9—C10—H10	118.6	C1—N1—Co1	123.5 (2)
O1—C11—O2	122.5 (3)	C5—N1—Co1	117.2 (2)
O1—C11—C12	118.0 (3)	C10—N2—C6	117.7 (3)
O2—C11—C12	119.4 (3)	C10—N2—Co1	123.7 (3)
C13—C12—C18	120.5 (3)	C6—N2—Co1	117.5 (2)
C13—C12—C11	119.6 (3)	C11—O1—Co1^i	146.5 (2)
C18—C12—C11	119.9 (3)	C11—O2—Co1	112.7 (2)
C12—C13—C14	120.5 (3)	C15—O3—Co1^iii	92.3 (2)
C12—C13—H13	119.8	C15—O4—Co1^iii	88.49 (19)
C14—C13—H13	119.8	C17—O5—H5	109.5
C13—C14—C16	119.8 (3)	H7A—O7—H7B	109.5
C13—C14—C15	120.6 (3)	H8A—O8—H8B	118.2

Symmetry codes: (i) −x+1/2, y, −z+1/2; (ii) x+1/2, −y+1, z+1/2; (iii) x−1/2, −y+1, z−1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O8—H8B···O6^iv	0.96	2.41	3.107 (6)	129
O8—H8A···O7	0.95	1.91	2.701 (5)	139
O7—H7B···O2	0.85	2.18	3.009 (4)	166
O7—H7A···O3^i	0.85	2.14	2.951 (4)	159
O6—H6A···O4^v	0.85	2.05	2.886 (3)	167
O8—H8B···O8^vi	0.96	1.91	2.686 (10)	137
O5—H5···O8^vi	0.82	1.89	2.680 (6)	163

Symmetry codes: (i) −x+1/2, y, −z+1/2; (iv) −x+1, −y+1, −z+1; (v) x, y, z+1; (vi) −x+3/2, y, −z+1/2.