Tetra­aqua­bis(4-formyl­benzoato-κO)cobalt(II) tetra­hydrate

Deng, Z.-P.; Gao, S.; Huo, L.-H.; Ng, S.W.

doi:10.1107/S1600536808003140

metal-organic compounds

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Volume 64| Part 3| March 2008| Page m446

doi:10.1107/S1600536808003140

Open

access

Tetraaquabis(4-formylbenzoato-κO)cobalt(II) tetrahydrate

Zhao-Peng Deng,^a Shan Gao,^a Li-Hua Huo ^a and Seik Weng Ng ^b ^*

^aSchool of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, People's Republic of China, and ^bDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia
^*Correspondence e-mail: seikweng@um.edu.my

(Received 11 January 2008; accepted 28 January 2008; online 6 February 2008)

The Co^II atom in the title compound, [Co(C₈H₅O₃)₂(H₂O)₄]·4H₂O, which exists in an all-trans octahedral coordination geometry, lies on a center of inversion. The coordinated and uncoordinated water molecules engage in extensive hydrogen-bonding interactions, forming a three-dimensional hydrogen-bonded network.

Related literature

Hexaaquacobalt(II) bis(4-formylbenzoate) dihydrate was isolated from the reaction of cobalt(II) acetate and 4-formylbenzoic acid in the presence of sodium hydroxide; see Deng et al. (2006b ). The reaction with pyridine in place of sodium hydroxide yielded the formylbenzoate-coordinated title compound. This is isostructural with the nickel analog; see Deng et al. (2006a ).

Experimental

Crystal data

[Co(C₈H₅O₃)₂(H₂O)₄]·4H₂O
M_r = 501.30
Triclinic, $[P \overline 1]$
a = 7.1472 (3) Å
b = 7.4759 (4) Å
c = 11.5720 (6) Å
α = 77.114 (2)°
β = 77.905 (2)°
γ = 63.839 (1)°
V = 536.61 (5) Å³
Z = 1
Mo Kα radiation
μ = 0.87 mm⁻¹
T = 295 (2) K
0.30 × 0.26 × 0.22 mm

Data collection

Rigaku R-AXIS RAPID diffractometer
Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ) T_min = 0.666, T_max = 0.832
5294 measured reflections
2426 independent reflections
2270 reflections with I > 2σ(I)
R_int = 0.015

Refinement

R[F² > 2σ(F²)] = 0.027
wR(F²) = 0.080
S = 1.03
2426 reflections
174 parameters
12 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.35 e Å⁻³
Δρ_min = −0.27 e Å⁻³

Table 1
Selected bond lengths (Å)

Co1—O1	2.098 (1)
Co1—O1W	2.113 (1)
Co1—O2W	2.116 (1)

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1W1⋯O3ⁱ	0.86 (1)	1.77 (1)	2.611 (2)	166 (2)
O1W—H1W2⋯O3Wⁱⁱ	0.84 (1)	2.11 (1)	2.925 (2)	161 (2)
O2W—H2W1⋯O3W	0.85 (1)	1.97 (1)	2.808 (2)	168 (2)
O2W—H2W2⋯O4Wⁱⁱ	0.85 (1)	1.97 (1)	2.808 (2)	169 (2)
O3W—H3W1⋯O4W	0.85 (1)	2.00 (1)	2.810 (2)	159 (2)
O3W—H3W2⋯O1ⁱⁱⁱ	0.84 (1)	2.19 (1)	2.992 (2)	159 (2)
O4W—H4W1⋯O2^iv	0.85 (1)	1.93 (1)	2.771 (2)	169 (3)
O4W—H4W2⋯O3ⁱ	0.85 (1)	2.00 (1)	2.841 (2)	172 (3)
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) -x, -y+2, -z+1; (iii) x, y+1, z; (iv) x, y+1, z+1.

Data collection: RAPID-AUTO (Rigaku, 1998 ); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002 ); method used to solve structure: atomic coordinates taken from the isostructural nickel analog; program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ); molecular graphics: X-SEED (Barbour, 2001 ); software used to prepare material for publication: publCIF (Westrip, 2008 ).

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808003140/bt2668sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536808003140/bt2668Isup2.hkl

checkCIF report

Comment top

Hexaaquacobalt(II) bis(4-formylbenzoate) dihydrate was isolated from the reaction of cobalt(II) acetate and 4-formylbenzoic acid in the presence of sodium hydroxide (Deng et al., 2006b). The reaction with pyridine in place of sodium hydroxide yielded the formybenzoate-coordinated title compound.

Related literature top

Hexaaquacobalt(II) bis(4-formylbenzoate) dihydrate was isolated from the reaction of cobalt(II) acetate and 4-formylbenzoic acid in the presence of sodium hydroxide; see Deng et al. (2006b). The reaction with pyridine in place of sodium hydroxide yielded the formybenzoate-coordinated title compound. This is isostructural with the nickel analog; see Deng et al. (2006a).

Experimental top

Cobalt diacetate dihydrate (2.32 g, 10 mmol) was added to an aqueous solution of 4-formylbenzoic acid (3.0 g, 20 mmol) that was earlier been treated with 1 ml pyridine to give a pH of 6. The solution was allowed to evaporate at room temperature; pink prismatic crystals separated from the filtered solution after several days. C&H elemental analysis. Calc. for C₁₆H₂₆O₁₄Co: C 38.33, H 5.23%. Found: C 38.36, H 5.24%.

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO (Rigaku, 1998); data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: atomic coordinates taken from the isostructural nickel analog; program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2008).

Figures top

Fig. 1. Anisotropic displacement parameter plot of (I). Displacement ellipsoids are drawn at the 50% probability level and H atoms as spheres of arbitrary radius.

Tetraaquabis(4-formylbenzoato-κO)cobalt(II) tetrahydrate top

Crystal data top

[Co(C₈H₅O₃)₂(H₂O)₄]·4H₂O	Z = 1
M_r = 501.30	F(000) = 261
Triclinic, P1	D_x = 1.551 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.1472 (3) Å	Cell parameters from 4983 reflections
b = 7.4759 (4) Å	θ = 3.1–27.5°
c = 11.5720 (6) Å	µ = 0.87 mm⁻¹
α = 77.114 (2)°	T = 295 K
β = 77.905 (2)°	Prism, pink
γ = 63.839 (1)°	0.30 × 0.26 × 0.22 mm
V = 536.61 (5) Å³

Data collection top

Rigaku R-AXIS RAPID diffractometer	2426 independent reflections
Radiation source: fine-focus sealed tube	2270 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.016
Detector resolution: 10.000 pixels mm^-1	θ_max = 27.5°, θ_min = 3.1°
ω scans	h = −9→9
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −9→9
T_min = 0.666, T_max = 0.832	l = −15→14
5294 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.080	H atoms treated by a mixture of independent and constrained refinement
S = 1.03	w = 1/[σ²(F_o²) + (0.0481P)² + 0.1724P] where P = (F_o² + 2F_c²)/3
2426 reflections	(Δ/σ)_max = 0.001
174 parameters	Δρ_max = 0.36 e Å⁻³
12 restraints	Δρ_min = −0.27 e Å⁻³

Crystal data top

[Co(C₈H₅O₃)₂(H₂O)₄]·4H₂O	γ = 63.839 (1)°
M_r = 501.30	V = 536.61 (5) Å³
Triclinic, P1	Z = 1
a = 7.1472 (3) Å	Mo Kα radiation
b = 7.4759 (4) Å	µ = 0.87 mm⁻¹
c = 11.5720 (6) Å	T = 295 K
α = 77.114 (2)°	0.30 × 0.26 × 0.22 mm
β = 77.905 (2)°

Data collection top

Rigaku R-AXIS RAPID diffractometer	2426 independent reflections
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	2270 reflections with I > 2σ(I)
T_min = 0.666, T_max = 0.832	R_int = 0.016
5294 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.027	12 restraints
wR(F²) = 0.080	H atoms treated by a mixture of independent and constrained refinement
S = 1.03	Δρ_max = 0.36 e Å⁻³
2426 reflections	Δρ_min = −0.27 e Å⁻³
174 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Co1	0.5000	0.5000	0.5000	0.02806 (11)
O1	0.45499 (18)	0.39037 (19)	0.36093 (10)	0.0359 (3)
O2	0.0927 (2)	0.2392 (2)	−0.11561 (12)	0.0492 (3)
O3	0.76754 (19)	0.3176 (2)	0.25021 (12)	0.0460 (3)
O1W	0.19780 (18)	0.52308 (19)	0.58061 (11)	0.0381 (3)
H1W1	0.192 (3)	0.570 (3)	0.6429 (14)	0.057 (7)*
H1W2	0.091 (3)	0.602 (3)	0.5461 (19)	0.071 (8)*
O2W	0.3680 (2)	0.79054 (18)	0.40003 (12)	0.0408 (3)
H2W1	0.329 (4)	0.893 (3)	0.434 (2)	0.067 (8)*
H2W2	0.271 (3)	0.807 (4)	0.362 (2)	0.069 (8)*
O3W	0.2016 (3)	1.1588 (2)	0.48800 (14)	0.0544 (4)
H3W1	0.152 (3)	1.158 (3)	0.5610 (10)	0.051 (6)*
H3W2	0.282 (4)	1.218 (4)	0.470 (2)	0.096 (11)*
O4W	−0.0173 (2)	1.1045 (2)	0.71542 (13)	0.0534 (4)
H4W1	0.001 (4)	1.159 (3)	0.767 (2)	0.076 (8)*
H4W2	0.048 (5)	0.9775 (14)	0.731 (3)	0.096 (11)*
C1	0.2664 (3)	0.2311 (2)	−0.11986 (15)	0.0384 (4)
H1	0.3563	0.2070	−0.1910	0.046*
C2	0.3455 (2)	0.2570 (2)	−0.01950 (13)	0.0311 (3)
C3	0.2157 (2)	0.3005 (3)	0.08787 (15)	0.0351 (3)
H3	0.0779	0.3139	0.0967	0.042*
C4	0.2921 (2)	0.3237 (3)	0.18106 (14)	0.0344 (3)
H4	0.2052	0.3537	0.2525	0.041*
C5	0.4989 (2)	0.3026 (2)	0.16869 (13)	0.0279 (3)
C6	0.6284 (2)	0.2574 (2)	0.06149 (14)	0.0321 (3)
H6	0.7668	0.2420	0.0528	0.039*
C7	0.5514 (3)	0.2353 (2)	−0.03205 (14)	0.0334 (3)
H7	0.6380	0.2059	−0.1037	0.040*
C8	0.5803 (2)	0.3383 (2)	0.26758 (13)	0.0297 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.02531 (16)	0.03279 (16)	0.02910 (16)	−0.01180 (12)	−0.00411 (10)	−0.01027 (11)
O1	0.0324 (5)	0.0492 (6)	0.0324 (6)	−0.0187 (5)	−0.0014 (4)	−0.0167 (5)
O2	0.0491 (8)	0.0561 (8)	0.0500 (8)	−0.0196 (6)	−0.0160 (6)	−0.0179 (6)
O3	0.0315 (6)	0.0714 (9)	0.0433 (7)	−0.0231 (6)	−0.0004 (5)	−0.0248 (6)
O1W	0.0298 (6)	0.0469 (7)	0.0409 (7)	−0.0161 (5)	−0.0034 (5)	−0.0134 (5)
O2W	0.0431 (7)	0.0362 (6)	0.0432 (7)	−0.0124 (5)	−0.0143 (5)	−0.0063 (5)
O3W	0.0666 (9)	0.0547 (8)	0.0556 (9)	−0.0350 (8)	−0.0125 (7)	−0.0084 (7)
O4W	0.0528 (8)	0.0562 (9)	0.0547 (9)	−0.0140 (7)	−0.0207 (6)	−0.0204 (7)
C1	0.0468 (9)	0.0372 (8)	0.0326 (8)	−0.0149 (7)	−0.0078 (7)	−0.0104 (6)
C2	0.0378 (8)	0.0278 (7)	0.0290 (7)	−0.0132 (6)	−0.0063 (6)	−0.0055 (5)
C3	0.0300 (7)	0.0459 (9)	0.0341 (8)	−0.0184 (7)	−0.0029 (6)	−0.0102 (6)
C4	0.0325 (8)	0.0448 (8)	0.0276 (7)	−0.0171 (7)	0.0008 (6)	−0.0106 (6)
C5	0.0300 (7)	0.0268 (6)	0.0278 (7)	−0.0114 (6)	−0.0048 (5)	−0.0056 (5)
C6	0.0292 (7)	0.0348 (7)	0.0331 (8)	−0.0137 (6)	−0.0007 (6)	−0.0084 (6)
C7	0.0379 (8)	0.0340 (7)	0.0273 (7)	−0.0143 (6)	0.0017 (6)	−0.0093 (6)
C8	0.0295 (7)	0.0297 (7)	0.0305 (7)	−0.0110 (6)	−0.0050 (6)	−0.0071 (5)

Geometric parameters (Å, º) top

Co1—O1	2.098 (1)	O4W—H4W1	0.847 (10)
Co1—O1ⁱ	2.098 (1)	O4W—H4W2	0.849 (10)
Co1—O1Wⁱ	2.113 (1)	C1—C2	1.475 (2)
Co1—O1w	2.113 (1)	C1—H1	0.9300
Co1—O2w	2.116 (1)	C2—C7	1.388 (2)
Co1—O2Wⁱ	2.116 (1)	C2—C3	1.393 (2)
O1—C8	1.2630 (18)	C3—C4	1.381 (2)
O2—C1	1.207 (2)	C3—H3	0.9300
O3—C8	1.2543 (19)	C4—C5	1.395 (2)
O1W—H1W1	0.858 (9)	C4—H4	0.9300
O1W—H1W2	0.844 (9)	C5—C6	1.393 (2)
O2W—H2W1	0.849 (9)	C5—C8	1.507 (2)
O2W—H2W2	0.848 (9)	C6—C7	1.382 (2)
O3W—H3W1	0.845 (9)	C6—H6	0.9300
O3W—H3W2	0.838 (10)	C7—H7	0.9300

O1—Co1—O1ⁱ	180.0	O2—C1—C2	124.23 (16)
O1—Co1—O1Wⁱ	93.12 (5)	O2—C1—H1	117.9
O1ⁱ—Co1—O1Wⁱ	86.88 (5)	C2—C1—H1	117.9
O1—Co1—O1W	86.88 (5)	C7—C2—C3	119.95 (14)
O1ⁱ—Co1—O1W	93.12 (5)	C7—C2—C1	119.56 (14)
O1Wⁱ—Co1—O1W	180.0	C3—C2—C1	120.49 (14)
O1—Co1—O2W	86.82 (5)	C4—C3—C2	119.79 (14)
O1ⁱ—Co1—O2W	93.18 (5)	C4—C3—H3	120.1
O1Wⁱ—Co1—O2W	89.23 (5)	C2—C3—H3	120.1
O1W—Co1—O2W	90.77 (5)	C3—C4—C5	120.42 (14)
O1—Co1—O2Wⁱ	93.18 (5)	C3—C4—H4	119.8
O1ⁱ—Co1—O2Wⁱ	86.82 (5)	C5—C4—H4	119.8
O1Wⁱ—Co1—O2Wⁱ	90.77 (5)	C6—C5—C4	119.52 (14)
O1W—Co1—O2Wⁱ	89.23 (5)	C6—C5—C8	119.64 (13)
O2W—Co1—O2Wⁱ	180.0	C4—C5—C8	120.77 (13)
C8—O1—Co1	127.37 (10)	C7—C6—C5	120.04 (14)
Co1—O1W—H1W1	97.7 (16)	C7—C6—H6	120.0
Co1—O1W—H1W2	120.0 (19)	C5—C6—H6	120.0
H1W1—O1W—H1W2	108.3 (14)	C6—C7—C2	120.27 (14)
Co1—O2W—H2W1	118.7 (17)	C6—C7—H7	119.9
Co1—O2W—H2W2	113.8 (17)	C2—C7—H7	119.9
H2W1—O2W—H2W2	108.9 (15)	O3—C8—O1	124.60 (14)
H3W1—O3W—H3W2	110.9 (15)	O3—C8—C5	117.39 (13)
H4W1—O4W—H4W2	109.2 (15)	O1—C8—C5	118.00 (13)

O1ⁱ—Co1—O1—C8	0 (100)	C4—C5—C6—C7	0.5 (2)
O1Wⁱ—Co1—O1—C8	−0.75 (13)	C8—C5—C6—C7	−176.45 (13)
O1W—Co1—O1—C8	179.25 (13)	C5—C6—C7—C2	−0.4 (2)
O2W—Co1—O1—C8	88.31 (13)	C3—C2—C7—C6	−0.2 (2)
O2Wⁱ—Co1—O1—C8	−91.69 (13)	C1—C2—C7—C6	−179.45 (14)
O2—C1—C2—C7	176.99 (16)	Co1—O1—C8—O3	10.4 (2)
O2—C1—C2—C3	−2.3 (3)	Co1—O1—C8—C5	−168.27 (9)
C7—C2—C3—C4	0.6 (2)	C6—C5—C8—O3	−2.7 (2)
C1—C2—C3—C4	179.83 (15)	C4—C5—C8—O3	−179.67 (15)
C2—C3—C4—C5	−0.4 (2)	C6—C5—C8—O1	176.00 (14)
C3—C4—C5—C6	−0.1 (2)	C4—C5—C8—O1	−0.9 (2)
C3—C4—C5—C8	176.80 (15)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O3ⁱ	0.86 (1)	1.77 (1)	2.611 (2)	166 (2)
O1W—H1W2···O3Wⁱⁱ	0.84 (1)	2.11 (1)	2.925 (2)	161 (2)
O2W—H2W1···O3W	0.85 (1)	1.97 (1)	2.808 (2)	168 (2)
O2W—H2W2···O4Wⁱⁱ	0.85 (1)	1.97 (1)	2.808 (2)	169 (2)
O3W—H3W1···O4W	0.85 (1)	2.00 (1)	2.810 (2)	159 (2)
O3W—H3W2···O1ⁱⁱⁱ	0.84 (1)	2.19 (1)	2.992 (2)	159 (2)
O4W—H4W1···O2^iv	0.85 (1)	1.93 (1)	2.771 (2)	169 (3)
O4W—H4W2···O3ⁱ	0.85 (1)	2.00 (1)	2.841 (2)	172 (3)

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

Experimental details

Crystal data
Chemical formula	[Co(C₈H₅O₃)₂(H₂O)₄]·4H₂O
M_r	501.30
Crystal system, space group	Triclinic, P1
Temperature (K)	295
a, b, c (Å)	7.1472 (3), 7.4759 (4), 11.5720 (6)
α, β, γ (°)	77.114 (2), 77.905 (2), 63.839 (1)
V (Å³)	536.61 (5)
Z	1
Radiation type	Mo Kα
µ (mm⁻¹)	0.87
Crystal size (mm)	0.30 × 0.26 × 0.22

Data collection
Diffractometer	Rigaku R-AXIS RAPID diffractometer
Absorption correction	Multi-scan (ABSCOR; Higashi, 1995)
T_min, T_max	0.666, 0.832
No. of measured, independent and observed [I > 2σ(I)] reflections	5294, 2426, 2270
R_int	0.016
(sin θ/λ)_max (Å⁻¹)	0.649

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.027, 0.080, 1.03
No. of reflections	2426
No. of parameters	174
No. of restraints	12
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.36, −0.27

Computer programs: RAPID-AUTO (Rigaku, 1998), CrystalStructure (Rigaku/MSC, 2002), atomic coordinates taken from the isostructural nickel analog, SHELXL97 (Sheldrick, 2008), X-SEED (Barbour, 2001), publCIF (Westrip, 2008).

Selected bond lengths (Å) top

Co1—O1	2.098 (1)	Co1—O2w	2.116 (1)
Co1—O1w	2.113 (1)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O3ⁱ	0.86 (1)	1.77 (1)	2.611 (2)	166 (2)
O1W—H1W2···O3Wⁱⁱ	0.84 (1)	2.11 (1)	2.925 (2)	161 (2)
O2W—H2W1···O3W	0.85 (1)	1.97 (1)	2.808 (2)	168 (2)
O2W—H2W2···O4Wⁱⁱ	0.85 (1)	1.97 (1)	2.808 (2)	169 (2)
O3W—H3W1···O4W	0.85 (1)	2.00 (1)	2.810 (2)	159 (2)
O3W—H3W2···O1ⁱⁱⁱ	0.84 (1)	2.19 (1)	2.992 (2)	159 (2)
O4W—H4W1···O2^iv	0.85 (1)	1.93 (1)	2.771 (2)	169 (3)
O4W—H4W2···O3ⁱ	0.85 (1)	2.00 (1)	2.841 (2)	172 (3)

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

Acknowledgements

We thank the Heilongjiang Province Natural Science Foundation (No. B200501), the Scientific Fund for Remarkable Teachers of Heilongjiang Province (No. 1054G036), Heilongjiang University and the University of Malaya for supporting this work.

References

Barbour, L. J. (2001). J. Supramol. Chem. 1, 189–191. CrossRef CAS Google Scholar
Deng, Z.-P., Gao, S. & Ng, S. W. (2006a). Acta Cryst. E62, m2904–m2905. Web of Science CSD CrossRef IUCr Journals Google Scholar
Deng, Z.-P., Gao, S. & Ng, S. W. (2006b). Acta Cryst. E62, m3423–m3424. Web of Science CSD CrossRef IUCr Journals Google Scholar
Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. Google Scholar
Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan. Google Scholar
Rigaku/MSC (2002). CrystalStructure. Rigaku/MSC, The Woodlands, Texas, USA. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Westrip, S. P. (2008). publCIF. In preparation. Google Scholar