A novel three-dimensional supra­molecular coordination polymer: poly­[[di­aqua­dicadmium(II)-di-μ₂-4,4′-bipyridyl-di-μ₂-2-sulfonatobenzoato] dihydrate]

The hydro­thermal reaction of Cd(CH₃COO)₂·2H₂O, 4,4′-bipyridyl and 2-sulfo­benzoic acid produced the title compound, {[Cd₂(C₇H₄O₅S)₂(C₁₀H₈N₂)₂(H₂O)₂]·2H₂O}_n, which forms a two-dimensional coordination polymer, the sheets of which are linked via hydrogen bonds. Two different types of Cd atoms are present, one lying on a twofold rotation axis and the other on a centre of inversion. Similarly, there are two types of bipyridyl ligand present, one lying across a twofold rotation axis and the other across a centre of inversion.

S1. Comment

Recently, the design and synthesis of novel inorganic-organic supramolecular complexes have attracted considerable attention (Robson et al., 1992; Subramanian & Zaworotko, 1995), due to their potential applications in many areas (Zheng et al., 2003). Many cadmium(II)-carboxylate complexes (Shi et al., 2001; Eringathodi et al., 2001) have been synthesized, exhibiting a variety of coordination modes for the carboxylate group (Vaidhyanathan et al., 2000). On the other hand, few cadmium(II)-sulfonate complexes have been reported. Because organosulfonates, (RSO₃)⁻, are poor ligands, they have typically been employed as `non-coordinating' anions. This has prompted us to search for such complexes. Here, we report the hydrothermal synthesis and characterization of the title compound, (I), a new cadmium(II)-sulfonatobenzoate coordination compound. \sch

Fig. 1 depicts the different coordination spheres and atom-numbering schemes of the two Cd^II atoms in the structure of (I). Atom Cd1 is six-coordinated by two N atoms [N1 and N2ⁱⁱ; symmetry code: (ii) x, 1 + y, z] from two 4,4'-bipyridine (4,4'-bipy) ligands which occupy the axial positions, two O atoms [O7 and O7ⁱ; symmetry code: (i) −x, y, 1/2 − z] from two different water molecules and two O atoms [O1 and O1ⁱ] from the carboxylic acid groups of two different 2-sulfonatobenzoate ligands, forming the square base. Another metal centre, atom Cd2, is also six-coordinated, in this case by two N atoms [N3 and N3ⁱⁱⁱ; symmetry code: (iii) 1/2 − x, 1/2 − y, 1 − z] from two 4,4'-bipy, two O atoms [O2 and O2ⁱⁱⁱ] from the carboxylic acid groups of two different 2-sulfonatobenzoate ligands and two O atoms [O5 and O5ⁱⁱⁱ] from two different sulfonate groups. In the structure of (I), there are two different coordination spheres of the Cd atoms: atom Cd1 lies on a twofold axis and atom Cd2 lies on an inversion centre. Correspondingly, atoms N1 and N2 lie on a twofold axis by connecting Cd1 atoms, and atom N3 lies across an inversion centre by connecting Cd2 atoms. Therefore, the coordination geometry of both Cd^II atoms can be regarded as distorted hexahedral.

There are two distinct types of chain generated by the Cd^II atoms and 4,4'-bipy units alone (Fig. 2). Each Cd^II atom is connected by two trans 4,4'-bipy ligands, forming [010] chains. One chain type only contains Cd1 and 4,4'-bipy, while the other is composed of Cd2 and 4,4'-bipy units. The carboxylic acid groups act as bridges, by connecting the different Cd^II-4,4'-bipy chains along [100]. These three types of chain generate a two-dimensional coordination polymer sheet.

The Cd—N distances in (I) are in accord with other bonds found in cadmium(II)-4,4'-bipy complexes. The Cd—O distances involving the anion are slightly shorter than the Cd—O(water) distance and consistent with the average Cd—O bond distance reported for similar compounds (Hagrman et al., 1999). In the coordination polymer, the sulfonate group serves as a monodentate ligand.

It should be noted that both the carboxylic acid and the sulfonate groups are not only employed as coordinative groups, but also take part in the formation of hydrogen bonds. In the presence of solvent water molecules, coordinated water molecules, carboxylic acid groups and sulfonate groups, four different kinds of hydrogen bonds are observed in the structure of (I) (Table 2), namely hydrogen bonds between solvent water molecules and sulfonate O atoms, hydrogen bonds between coordinated water molecules and solvent water molecules, hydrogen bonds between solvent water molecules and carboxylic acid O atoms, and hydrogen bonds between coordinated water molecules and sulfonate O atoms. The effect of these hydrogen bonds is to link the two-dimensional coordination polymer layers into a three-dimensional framework (Fig. 3).

S2. Experimental

Cd(CH₃COO)₂·2H₂O (0.2 mmol, 0.053 g), 4,4'-bipyridine (0.2 mmol, 0.031 g) and 2-sulfobenzoic acid (0.2 mmol, 0.040 g) were dissolved in H₂O (8 ml). The mixture was then sealed in a 25 ml stainless steel vessel with a Teflon liner and heated to 433 K for 72 h. After cooling to room temperature, the reaction mixture was filtered and transparent crystals of (I) were obtained in 67.3% yield (based on Cd).

S3. Refinement

All of the water H atoms were found in difference Fourier maps at an intermediate stage of the refinement and were refined with an O—H restraint of 0.85 (5) Å. H atoms bonded to C atoms were placed in calculated positions and refined using a riding model, with C—H = 0.95 Å and U_iso(H) = 1.2U_eq(C). Please check added text.

Computing details

Data collection: CrystalClear (Rigaku, 2002); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97; software used to prepare material for publication: SHELXL97.

Figures

	Fig. 1. The asymmetric unit of (I), showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. Non-aqua H atoms have been omitted for clarity.
	Fig. 2. A diagram of the two different Cd-4,4'-bipy chains, viewed along the a axis, in which the carboxylic acid group acts as a bridge connecting two Cd-4,4'-bipy chains.
	Fig. 3. A packing diagram for (I), viewed along the b axis.

poly[[diaquadicadmium(II)-di-µ₂-4,4'-bipyridyl-di-µ₂-2-sulfonatobenzoato] dihydrate]

Crystal data

[Cd2(C7H4O5S)2(C10H8N2)2(H2O)2]·2H2O	F(000) = 2016
Mr = 1009.6	Dx = 1.809 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 6223 reflections
a = 16.888 (5) Å	θ = 2.2–27.5°
b = 11.722 (5) Å	µ = 1.34 mm^−1
c = 20.258 (7) Å	T = 173 K
β = 112.483 (5)°	Prism, white
V = 3706 (2) Å^3	0.50 × 0.10 × 0.05 mm
Z = 4

Data collection

Rigaku Mercury70 (2x2 bin mode) diffractometer	4254 independent reflections
Radiation source: Rotating anode	4059 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.028
Detector resolution: 14.6306 pixels mm^-1	θmax = 27.5°, θmin = 2.2°
dtprofit.ref scans	h = −21→19
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	k = −15→15
Tmin = 0.613, Tmax = 0.935	l = −13→26
14147 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)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.060	H atoms treated by a mixture of independent and constrained refinement
S = 1.10	w = 1/[σ^2(Fo^2) + (0.0244P)^2 + 6.0536P] where P = (Fo^2 + 2Fc^2)/3
4254 reflections	(Δ/σ)max = 0.001
273 parameters	Δρmax = 0.86 e Å^−3
0 restraints	Δρmin = −0.61 e Å^−3

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
Cd1	0.0000	0.328102 (17)	0.2500	0.01377 (6)
Cd2	0.2500	0.2500	0.5000	0.00967 (6)
S1	0.39639 (3)	0.25100 (4)	0.42586 (3)	0.01275 (11)
O3	0.34224 (10)	0.16938 (13)	0.37541 (9)	0.0203 (3)
N3	0.24497 (10)	0.05305 (15)	0.48461 (10)	0.0120 (3)
C23	0.0000	−0.2331 (2)	0.2500	0.0156 (6)
N1	0.0000	0.1341 (2)	0.2500	0.0157 (5)
C31	0.17469 (13)	−0.00748 (18)	0.47798 (12)	0.0148 (4)
H31	0.1226	0.0326	0.4686	0.018*
C47	0.36340 (13)	0.38939 (18)	0.38914 (11)	0.0134 (4)
O4	0.48678 (10)	0.24235 (14)	0.44034 (10)	0.0222 (4)
C46	0.42829 (14)	0.46993 (19)	0.40212 (13)	0.0187 (5)
H46	0.4861	0.4484	0.4283	0.022*
O5	0.38295 (9)	0.25162 (12)	0.49445 (8)	0.0136 (3)
C13	0.0000	−0.1063 (2)	0.2500	0.0160 (6)
C11	0.07185 (14)	0.07367 (18)	0.28599 (13)	0.0197 (5)
H11	0.1232	0.1142	0.3117	0.024*
C33	0.24876 (12)	−0.18712 (17)	0.49634 (11)	0.0115 (4)
C35	0.31677 (13)	−0.00709 (18)	0.49580 (12)	0.0165 (4)
H35	0.3672	0.0335	0.5002	0.020*
C32	0.17405 (13)	−0.12485 (18)	0.48402 (12)	0.0145 (4)
H32	0.1228	−0.1631	0.4798	0.017*
C22	0.04668 (15)	−0.29460 (19)	0.31107 (13)	0.0202 (5)
H22	0.0803	−0.2559	0.3538	0.024*
C34	0.32127 (13)	−0.12451 (18)	0.50127 (13)	0.0166 (4)
H34	0.3735	−0.1627	0.5084	0.020*
C12	0.07424 (15)	−0.04458 (19)	0.28722 (13)	0.0200 (5)
H12	0.1263	−0.0833	0.3133	0.024*
N2	0.0000	−0.4720 (2)	0.2500	0.0151 (5)
C41	0.19983 (13)	0.34380 (17)	0.33406 (12)	0.0126 (4)
C42	0.27777 (13)	0.41981 (18)	0.34950 (11)	0.0140 (4)
C43	0.26117 (15)	0.53133 (19)	0.32333 (13)	0.0202 (5)
H43	0.2040	0.5526	0.2949	0.024*
C21	0.04395 (15)	−0.41230 (19)	0.30933 (12)	0.0196 (5)
H21	0.0746	−0.4529	0.3521	0.023*
C45	0.40980 (15)	0.5813 (2)	0.37745 (14)	0.0233 (5)
H45	0.4544	0.6360	0.3877	0.028*
C44	0.32578 (16)	0.6116 (2)	0.33774 (14)	0.0251 (5)
H44	0.3124	0.6873	0.3204	0.030*
O1	0.14417 (9)	0.34923 (13)	0.27122 (8)	0.0163 (3)
O2	0.18963 (9)	0.28660 (13)	0.38228 (8)	0.0156 (3)
O7	0.01040 (12)	0.34649 (16)	0.36865 (10)	0.0225 (4)
O6	0.14492 (13)	0.42967 (17)	0.14342 (11)	0.0295 (4)
H7B	0.040 (2)	0.316 (3)	0.4027 (19)	0.038 (9)*
H6A	0.161 (2)	0.415 (3)	0.188 (2)	0.059 (11)*
H7A	−0.032 (2)	0.373 (3)	0.3760 (18)	0.046 (10)*
H6B	0.157 (3)	0.500 (4)	0.142 (2)	0.078 (14)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.01550 (11)	0.00625 (10)	0.02060 (12)	0.000	0.00808 (9)	0.000
Cd2	0.01001 (10)	0.00630 (10)	0.01257 (11)	−0.00025 (7)	0.00416 (8)	0.00053 (8)
S1	0.0107 (2)	0.0113 (2)	0.0172 (3)	0.00090 (17)	0.0064 (2)	0.0012 (2)
O3	0.0225 (8)	0.0122 (7)	0.0247 (9)	0.0001 (6)	0.0073 (7)	−0.0028 (7)
N3	0.0116 (8)	0.0105 (8)	0.0134 (9)	0.0000 (6)	0.0042 (7)	0.0020 (7)
C23	0.0231 (15)	0.0075 (13)	0.0190 (16)	0.000	0.0110 (13)	0.000
N1	0.0157 (12)	0.0172 (13)	0.0156 (13)	0.000	0.0075 (11)	0.000
C31	0.0126 (9)	0.0107 (10)	0.0204 (11)	0.0019 (8)	0.0055 (9)	−0.0018 (9)
C47	0.0155 (10)	0.0123 (10)	0.0142 (10)	−0.0008 (8)	0.0076 (8)	0.0017 (8)
O4	0.0126 (7)	0.0255 (9)	0.0315 (10)	0.0042 (6)	0.0117 (7)	0.0054 (7)
C46	0.0134 (10)	0.0194 (11)	0.0228 (12)	−0.0039 (8)	0.0065 (9)	0.0016 (9)
O5	0.0112 (7)	0.0139 (7)	0.0162 (8)	0.0011 (5)	0.0059 (6)	0.0035 (6)
C13	0.0265 (16)	0.0070 (13)	0.0170 (15)	0.000	0.0112 (13)	0.000
C11	0.0222 (11)	0.0107 (10)	0.0239 (12)	−0.0018 (8)	0.0061 (10)	−0.0021 (9)
C33	0.0127 (9)	0.0087 (10)	0.0127 (10)	−0.0001 (7)	0.0044 (8)	−0.0001 (8)
C35	0.0147 (10)	0.0097 (10)	0.0260 (12)	−0.0018 (8)	0.0090 (9)	0.0009 (9)
C32	0.0106 (9)	0.0106 (10)	0.0224 (11)	−0.0007 (7)	0.0064 (9)	−0.0017 (9)
C22	0.0294 (12)	0.0109 (10)	0.0185 (12)	−0.0020 (9)	0.0071 (10)	−0.0016 (9)
C34	0.0135 (10)	0.0105 (10)	0.0269 (12)	0.0011 (8)	0.0091 (9)	0.0020 (9)
C12	0.0241 (11)	0.0126 (10)	0.0206 (12)	0.0012 (8)	0.0055 (10)	0.0013 (9)
N2	0.0205 (13)	0.0053 (11)	0.0212 (14)	0.000	0.0098 (11)	0.000
C41	0.0109 (9)	0.0107 (10)	0.0156 (10)	0.0021 (7)	0.0045 (8)	−0.0002 (8)
C42	0.0160 (10)	0.0130 (10)	0.0146 (10)	−0.0018 (8)	0.0077 (8)	0.0002 (8)
C43	0.0215 (11)	0.0147 (11)	0.0216 (12)	0.0016 (8)	0.0053 (10)	0.0052 (9)
C21	0.0269 (11)	0.0120 (10)	0.0171 (11)	0.0014 (9)	0.0054 (10)	0.0029 (9)
C45	0.0239 (12)	0.0174 (11)	0.0296 (13)	−0.0096 (9)	0.0112 (10)	0.0014 (10)
C44	0.0318 (13)	0.0111 (11)	0.0313 (14)	−0.0024 (9)	0.0109 (11)	0.0069 (10)
O1	0.0138 (7)	0.0184 (8)	0.0144 (8)	−0.0008 (6)	0.0027 (6)	0.0031 (6)
O2	0.0142 (7)	0.0171 (8)	0.0127 (7)	−0.0035 (6)	0.0018 (6)	0.0032 (6)
O7	0.0217 (9)	0.0244 (9)	0.0190 (9)	0.0054 (7)	0.0051 (8)	0.0065 (7)
O6	0.0443 (11)	0.0241 (10)	0.0224 (10)	−0.0102 (8)	0.0152 (9)	−0.0001 (8)

Geometric parameters (Å, º)

Cd1—N1	2.274 (3)	C13—C12	1.393 (3)
Cd1—O1	2.3182 (16)	C11—C12	1.387 (3)
Cd1—O1^i	2.3182 (16)	C11—H11	0.9500
Cd1—N2^ii	2.343 (3)	C33—C32	1.395 (3)
Cd1—O7	2.352 (2)	C33—C34	1.398 (3)
Cd1—O7^i	2.352 (2)	C33—C33^iv	1.481 (4)
Cd2—O2^iii	2.2475 (16)	C35—C34	1.381 (3)
Cd2—O2	2.2475 (16)	C35—H35	0.9500
Cd2—O5^iii	2.2907 (15)	C32—H32	0.9500
Cd2—O5	2.2907 (15)	C22—C21	1.380 (3)
Cd2—N3^iii	2.327 (2)	C22—H22	0.9500
Cd2—N3	2.327 (2)	C34—H34	0.9500
S1—O3	1.4428 (17)	C12—H12	0.9500
S1—O4	1.4437 (16)	N2—C21	1.343 (3)
S1—O5	1.4912 (17)	N2—C21^i	1.343 (3)
S1—C47	1.783 (2)	N2—Cd1^v	2.343 (3)
N3—C31	1.345 (3)	C41—O2	1.250 (3)
N3—C35	1.345 (3)	C41—O1	1.262 (3)
C23—C22^i	1.388 (3)	C41—C42	1.520 (3)
C23—C22	1.388 (3)	C42—C43	1.398 (3)
C23—C13	1.486 (4)	C43—C44	1.384 (3)
N1—C11^i	1.352 (3)	C43—H43	0.9500
N1—C11	1.352 (3)	C21—H21	0.9500
C31—C32	1.382 (3)	C45—C44	1.383 (3)
C31—H31	0.9500	C45—H45	0.9500
C47—C46	1.393 (3)	C44—H44	0.9500
C47—C42	1.405 (3)	O7—H7B	0.77 (4)
C46—C45	1.390 (3)	O7—H7A	0.85 (4)
C46—H46	0.9500	O6—H6A	0.86 (4)
C13—C12^i	1.393 (3)	O6—H6B	0.85 (5)
N1—Cd1—O1	96.13 (4)	C47—C46—H46	119.5
N1—Cd1—O1^i	96.13 (4)	S1—O5—Cd2	123.16 (9)
O1—Cd1—O1^i	167.74 (8)	C12^i—C13—C12	117.4 (3)
N1—Cd1—N2^ii	180.0	C12^i—C13—C23	121.29 (14)
O1—Cd1—N2^ii	83.87 (4)	C12—C13—C23	121.29 (14)
O1^i—Cd1—N2^ii	83.87 (4)	N1—C11—C12	123.2 (2)
N1—Cd1—O7	95.26 (4)	N1—C11—H11	118.4
O1—Cd1—O7	97.94 (6)	C12—C11—H11	118.4
O1^i—Cd1—O7	80.93 (6)	C32—C33—C34	116.47 (19)
N2^ii—Cd1—O7	84.74 (4)	C32—C33—C33^iv	121.9 (2)
N1—Cd1—O7^i	95.26 (4)	C34—C33—C33^iv	121.7 (2)
O1—Cd1—O7^i	80.93 (6)	N3—C35—C34	123.68 (19)
O1^i—Cd1—O7^i	97.94 (6)	N3—C35—H35	118.2
N2^ii—Cd1—O7^i	84.74 (4)	C34—C35—H35	118.2
O7—Cd1—O7^i	169.48 (9)	C31—C32—C33	119.98 (19)
O2^iii—Cd2—O2	180.0	C31—C32—H32	120.0
O2^iii—Cd2—O5^iii	90.10 (5)	C33—C32—H32	120.0
O2—Cd2—O5^iii	89.90 (5)	C21—C22—C23	119.6 (2)
O2^iii—Cd2—O5	89.90 (5)	C21—C22—H22	120.2
O2—Cd2—O5	90.10 (5)	C23—C22—H22	120.2
O5^iii—Cd2—O5	180.00 (8)	C35—C34—C33	119.85 (19)
O2^iii—Cd2—N3^iii	93.94 (6)	C35—C34—H34	120.1
O2—Cd2—N3^iii	86.06 (6)	C33—C34—H34	120.1
O5^iii—Cd2—N3^iii	89.30 (5)	C11—C12—C13	119.7 (2)
O5—Cd2—N3^iii	90.70 (5)	C11—C12—H12	120.2
O2^iii—Cd2—N3	86.06 (6)	C13—C12—H12	120.2
O2—Cd2—N3	93.94 (6)	C21—N2—C21^i	117.2 (3)
O5^iii—Cd2—N3	90.70 (5)	C21—N2—Cd1^v	121.41 (13)
O5—Cd2—N3	89.30 (5)	C21^i—N2—Cd1^v	121.41 (13)
N3^iii—Cd2—N3	180.0	O2—C41—O1	122.91 (19)
O3—S1—O4	115.59 (10)	O2—C41—C42	121.40 (19)
O3—S1—O5	112.47 (9)	O1—C41—C42	115.49 (19)
O4—S1—O5	109.70 (10)	C43—C42—C47	117.85 (19)
O3—S1—C47	107.19 (10)	C43—C42—C41	115.97 (19)
O4—S1—C47	106.62 (10)	C47—C42—C41	126.15 (19)
O5—S1—C47	104.46 (9)	C44—C43—C42	121.8 (2)
C31—N3—C35	116.41 (18)	C44—C43—H43	119.1
C31—N3—Cd2	121.50 (13)	C42—C43—H43	119.1
C35—N3—Cd2	120.88 (13)	N2—C21—C22	123.0 (2)
C22^i—C23—C22	117.4 (3)	N2—C21—H21	118.5
C22^i—C23—C13	121.30 (14)	C22—C21—H21	118.5
C22—C23—C13	121.30 (14)	C44—C45—C46	119.3 (2)
C11^i—N1—C11	116.8 (3)	C44—C45—H45	120.3
C11^i—N1—Cd1	121.59 (14)	C46—C45—H45	120.3
C11—N1—Cd1	121.59 (14)	C45—C44—C43	119.9 (2)
N3—C31—C32	123.58 (19)	C45—C44—H44	120.0
N3—C31—H31	118.2	C43—C44—H44	120.0
C32—C31—H31	118.2	C41—O1—Cd1	120.39 (13)
C46—C47—C42	119.94 (19)	C41—O2—Cd2	142.14 (14)
C46—C47—S1	116.11 (16)	Cd1—O7—H7B	130 (2)
C42—C47—S1	123.95 (16)	Cd1—O7—H7A	118 (2)
C45—C46—C47	121.1 (2)	H7B—O7—H7A	108 (3)
C45—C46—H46	119.5	H6A—O6—H6B	104 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O6—H6A···O1	0.86 (4)	1.97 (4)	2.760 (3)	153 (4)
O6—H6B···O3^vi	0.85 (5)	2.02 (5)	2.855 (3)	167 (5)
O7—H7A···O6^i	0.84 (4)	1.91 (4)	2.720 (3)	160 (3)
O7—H7B···O5^iii	0.77 (4)	2.14 (4)	2.905 (3)	172 (4)

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