catena-Poly[[triaqua­nickel(II)]-μ-5-hydroxy­isophthalato]

The title compound, [Ni(C₈H₁₀O₈)(H₂O)₃]_n, a one-dimensional chain complex of 5-hydroxy­isophthalate with Ni²⁺, was prepared by a hydro­thermal reaction. The coordination geometry around the Ni atom is distorted octa­hedral with the central Ni atom bound to three O atoms of two 5-hydroxy­isophthalate ligands, which act as bidentate and monodentate ligands, positioned in the equatorial plane. The three remaining coordination sites are occupied by water mol­ecules. In the crystal structure, an extensive hydrogen-bonding network is formed, which involves the coordinated water mol­ecules and the ligand substituents.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.027
• wR factor = 0.073
• Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.90 Ratio
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          4
            O3  -NI1 -O1  -C7      1.70  0.18   6.446   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          5
            C8  -NI1 -O1  -C7      2.80  0.20   6.446   1.555   1.555   1.555

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

   2 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
   1 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 1999); software used to prepare material for publication: SHELXTL.

catena-Poly[[triaquanickel(II)]-µ-5-hydroxyisophthalato]

Crystal data

[Ni(C8H4O5)(H2O)3]	F(000) = 1200
Mr = 292.87	Dx = 1.940 Mg m^−3
Orthorhombic, Pccn	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ab 2ac	Cell parameters from 117 reflections
a = 17.932 (4) Å	θ = 2.8–25°
b = 7.4244 (15) Å	µ = 1.97 mm^−1
c = 15.067 (3) Å	T = 293 K
V = 2005.9 (7) Å^3	Block, green
Z = 8	0.22 × 0.15 × 0.11 mm

Data collection

Bruker P4 diffractometer	1951 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.029
Graphite monochromator	θmax = 28.1°, θmin = 2.3°
φ and ω scans	h = −13→23
Absorption correction: empirical (using intensity measurements) (semi-empirical (using intensity measurements) absorption based on ψ scan; North et al., 1968)	k = −9→8
Tmin = 0.671, Tmax = 0.807	l = −19→17
9342 measured reflections	2 standard reflections every 150 reflections
2432 independent reflections	intensity decay: none

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)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.073	H-atom parameters constrained
S = 1.08	w = 1/[σ^2(Fo^2) + (0.0392P)^2 + 0.3505P] where P = (Fo^2 + 2Fc^2)/3
2432 reflections	(Δ/σ)max = 0.001
179 parameters	Δρmax = 0.33 e Å^−3
6 restraints	Δρmin = −0.50 e Å^−3

Special details

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

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
Ni1	0.45414 (1)	0.17826 (3)	0.62800 (1)	0.0147 (1)
O1	0.55877 (8)	0.2765 (2)	0.61918 (9)	0.0257 (5)
O2	0.58407 (8)	0.31922 (19)	0.47543 (9)	0.0278 (5)
O3	0.90931 (7)	0.66551 (17)	0.49877 (8)	0.0194 (4)
O4	0.83794 (8)	0.5779 (2)	0.39024 (8)	0.0219 (4)
O5	0.77774 (8)	0.5428 (2)	0.78148 (9)	0.0314 (5)
O6	0.41751 (8)	0.43417 (19)	0.65233 (10)	0.0218 (4)
O7	0.46406 (9)	0.1506 (2)	0.76241 (10)	0.0243 (5)
O8	0.48991 (8)	−0.08363 (18)	0.61828 (8)	0.0182 (4)
C1	0.69031 (10)	0.4408 (3)	0.67124 (12)	0.0185 (5)
C2	0.75761 (11)	0.5177 (3)	0.69464 (12)	0.0185 (5)
C3	0.80802 (11)	0.5707 (3)	0.62967 (11)	0.0184 (6)
C4	0.79139 (10)	0.5441 (2)	0.54034 (12)	0.0152 (5)
C5	0.72373 (10)	0.4677 (2)	0.51620 (12)	0.0164 (5)
C6	0.67272 (10)	0.4170 (2)	0.58160 (12)	0.0157 (5)
C7	0.59944 (10)	0.3319 (2)	0.55631 (13)	0.0179 (6)
C8	0.84784 (10)	0.5984 (3)	0.47282 (11)	0.0155 (5)
H1	0.65680	0.40490	0.71490	0.0220*
H3	0.85290	0.62390	0.64590	0.0220*
H5	0.71240	0.45030	0.45660	0.0200*
H5A	0.74030	0.54240	0.81280	0.0470*
H6A	0.4151 (14)	0.502 (3)	0.6053 (10)	0.032 (7)*
H6B	0.3720 (8)	0.435 (4)	0.6739 (19)	0.070 (10)*
H7A	0.4905 (16)	0.057 (3)	0.777 (2)	0.078 (11)*
H7B	0.4805 (17)	0.244 (3)	0.7918 (18)	0.075 (10)*
H8A	0.5295 (9)	−0.088 (4)	0.5854 (15)	0.042 (8)*
H8B	0.4592 (10)	−0.154 (2)	0.5885 (14)	0.025 (6)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.0116 (1)	0.0193 (2)	0.0132 (1)	−0.0029 (1)	−0.0006 (1)	−0.0012 (1)
O1	0.0142 (7)	0.0367 (9)	0.0263 (8)	−0.0096 (6)	0.0012 (6)	0.0033 (7)
O2	0.0287 (8)	0.0331 (9)	0.0216 (7)	−0.0146 (7)	−0.0059 (6)	0.0012 (6)
O3	0.0117 (7)	0.0295 (8)	0.0169 (6)	−0.0057 (5)	0.0007 (5)	0.0019 (6)
O4	0.0151 (7)	0.0361 (9)	0.0144 (6)	−0.0043 (6)	−0.0005 (5)	0.0014 (6)
O5	0.0156 (7)	0.0650 (11)	0.0136 (7)	−0.0072 (7)	0.0015 (6)	−0.0065 (7)
O6	0.0208 (8)	0.0226 (8)	0.0220 (7)	0.0008 (6)	0.0001 (6)	0.0013 (6)
O7	0.0322 (9)	0.0239 (8)	0.0167 (7)	−0.0013 (7)	−0.0041 (6)	−0.0001 (6)
O8	0.0160 (7)	0.0200 (7)	0.0187 (7)	−0.0022 (6)	0.0001 (6)	−0.0026 (6)
C1	0.0139 (9)	0.0256 (10)	0.0161 (9)	−0.0019 (8)	0.0039 (7)	0.0007 (8)
C2	0.0145 (9)	0.0255 (10)	0.0156 (9)	0.0012 (8)	0.0002 (7)	−0.0023 (7)
C3	0.0110 (9)	0.0253 (10)	0.0189 (10)	−0.0036 (8)	0.0009 (7)	−0.0033 (8)
C4	0.0127 (8)	0.0173 (9)	0.0155 (9)	−0.0006 (7)	0.0019 (7)	0.0008 (7)
C5	0.0147 (9)	0.0196 (9)	0.0149 (9)	−0.0017 (7)	−0.0009 (7)	−0.0010 (7)
C6	0.0111 (9)	0.0176 (9)	0.0183 (9)	−0.0016 (7)	0.0001 (7)	−0.0004 (7)
C7	0.0129 (9)	0.0179 (10)	0.0230 (10)	−0.0002 (7)	−0.0012 (8)	0.0006 (7)
C8	0.0115 (9)	0.0184 (9)	0.0165 (9)	0.0015 (7)	0.0012 (7)	0.0022 (7)

Geometric parameters (Å, º)

Ni1—O1	2.0174 (15)	O7—H7B	0.87 (3)
Ni1—O6	2.0435 (15)	O8—H8B	0.882 (18)
Ni1—O7	2.0433 (16)	O8—H8A	0.866 (18)
Ni1—O8	2.0527 (14)	C1—C2	1.381 (3)
Ni1—O3^i	2.0745 (13)	C1—C6	1.398 (3)
Ni1—O4^i	2.2299 (15)	C2—C3	1.389 (3)
O1—C7	1.264 (2)	C3—C4	1.393 (2)
O2—C7	1.253 (2)	C4—C5	1.388 (2)
O3—C8	1.271 (2)	C4—C8	1.491 (3)
O4—C8	1.266 (2)	C5—C6	1.396 (3)
O5—C2	1.370 (2)	C6—C7	1.507 (2)
O5—H5A	0.8200	C1—H1	0.9300
O6—H6B	0.878 (17)	C3—H3	0.9300
O6—H6A	0.870 (18)	C5—H5	0.9300
O7—H7A	0.87 (3)
O1—Ni1—O6	88.55 (6)	H8A—O8—H8B	102 (2)
O1—Ni1—O7	91.18 (6)	Ni1—O8—H8B	113.7 (11)
O1—Ni1—O8	92.70 (6)	Ni1—O8—H8A	109 (2)
O1—Ni1—O3^i	108.44 (5)	C2—C1—C6	119.74 (17)
O1—Ni1—O4^i	169.03 (5)	O5—C2—C3	117.58 (17)
O1—Ni1—C8^i	138.79 (6)	O5—C2—C1	122.03 (17)
O6—Ni1—O7	86.77 (6)	C1—C2—C3	120.39 (17)
O6—Ni1—O8	173.70 (6)	C2—C3—C4	120.10 (18)
O3^i—Ni1—O6	94.76 (6)	C3—C4—C5	119.90 (17)
O4^i—Ni1—O6	91.86 (6)	C5—C4—C8	121.69 (16)
O6—Ni1—C8^i	94.83 (6)	C3—C4—C8	118.41 (16)
O7—Ni1—O8	87.04 (5)	C4—C5—C6	119.87 (17)
O3^i—Ni1—O7	160.34 (6)	C1—C6—C5	119.99 (16)
O4^i—Ni1—O7	99.78 (6)	C1—C6—C7	119.60 (16)
O7—Ni1—C8^i	129.98 (6)	C5—C6—C7	120.39 (16)
O3^i—Ni1—O8	90.70 (5)	O1—C7—O2	125.27 (17)
O4^i—Ni1—O8	88.09 (6)	O2—C7—C6	117.98 (16)
O8—Ni1—C8^i	88.30 (6)	O1—C7—C6	116.74 (17)
O3^i—Ni1—O4^i	60.61 (5)	Ni1^ii—C8—O3	55.58 (9)
O3^i—Ni1—C8^i	30.37 (5)	O3—C8—C4	119.01 (15)
O4^i—Ni1—C8^i	30.27 (5)	Ni1^ii—C8—C4	173.31 (13)
Ni1—O1—C7	134.71 (13)	O4—C8—C4	122.89 (17)
Ni1^ii—O3—C8	94.06 (10)	Ni1^ii—C8—O4	62.60 (10)
Ni1^ii—O4—C8	87.13 (11)	O3—C8—O4	118.10 (16)
C2—O5—H5A	109.00	C2—C1—H1	120.00
Ni1—O6—H6B	111.8 (19)	C6—C1—H1	120.00
H6A—O6—H6B	105 (2)	C2—C3—H3	120.00
Ni1—O6—H6A	114.1 (14)	C4—C3—H3	120.00
Ni1—O7—H7B	116.9 (17)	C4—C5—H5	120.00
H7A—O7—H7B	109 (3)	C6—C5—H5	120.00
Ni1—O7—H7A	112 (2)
O6—Ni1—O1—C7	−92.84 (17)	Ni1^ii—O4—C8—C4	−175.58 (18)
O7—Ni1—O1—C7	−179.58 (17)	Ni1^ii—O4—C8—O3	3.19 (18)
O8—Ni1—O1—C7	93.34 (17)	C2—C1—C6—C7	179.60 (18)
O3^iii—Ni1—O1—C7	1.70 (18)	C2—C1—C6—C5	1.2 (3)
C8^iii—Ni1—O1—C7	2.8 (2)	C6—C1—C2—C3	−0.3 (3)
O1—Ni1—O3^i—C8^i	178.53 (12)	C6—C1—C2—O5	−179.52 (18)
O6—Ni1—O3^i—C8^i	−91.42 (12)	O5—C2—C3—C4	178.31 (18)
O8—Ni1—O3^i—C8^i	85.44 (12)	C1—C2—C3—C4	−0.9 (3)
O6—Ni1—O4^i—C8^i	96.40 (13)	C2—C3—C4—C8	−178.40 (19)
O7—Ni1—O4^i—C8^i	−176.56 (12)	C2—C3—C4—C5	1.2 (3)
O8—Ni1—O4^i—C8^i	−89.90 (12)	C3—C4—C8—O4	179.34 (19)
O1—Ni1—C8^i—O3^i	−2.12 (17)	C3—C4—C8—O3	0.6 (3)
O1—Ni1—C8^i—O4^i	−178.71 (10)	C8—C4—C5—C6	179.33 (16)
O6—Ni1—C8^i—O3^i	91.19 (12)	C5—C4—C8—O3	−179.05 (17)
O6—Ni1—C8^i—O4^i	−85.40 (12)	C3—C4—C5—C6	−0.3 (2)
O7—Ni1—C8^i—O3^i	−178.99 (10)	C5—C4—C8—O4	−0.3 (3)
O7—Ni1—C8^i—O4^i	4.42 (16)	C4—C5—C6—C7	−179.28 (14)
O8—Ni1—C8^i—O3^i	−94.29 (11)	C4—C5—C6—C1	−0.9 (2)
O8—Ni1—C8^i—O4^i	89.12 (12)	C5—C6—C7—O1	174.51 (15)
Ni1—O1—C7—C6	172.54 (12)	C5—C6—C7—O2	−4.5 (2)
Ni1—O1—C7—O2	−8.5 (3)	C1—C6—C7—O2	177.15 (17)
Ni1^ii—O3—C8—C4	175.38 (16)	C1—C6—C7—O1	−3.8 (2)
Ni1^ii—O3—C8—O4	−3.4 (2)

Symmetry codes: (i) x−1/2, y−1/2, −z+1; (ii) x+1/2, y+1/2, −z+1; (iii) x−3/2, y−3/2, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5A···O4^iv	0.82	1.84	2.656 (2)	170
O6—H6B···O5^v	0.878 (17)	1.827 (17)	2.703 (2)	175 (3)
O7—H7A···O6^vi	0.87 (3)	2.17 (3)	2.957 (2)	151 (2)
O7—H7B···O8^vii	0.87 (3)	1.94 (3)	2.794 (2)	166 (3)
O8—H8A···O3^viii	0.866 (18)	1.80 (2)	2.6226 (19)	158 (3)
O8—H8B···O2^ix	0.882 (18)	1.742 (18)	2.610 (2)	167.6 (17)
C3—H3···O3	0.93	2.46	2.772 (2)	100

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