catena-Poly[[diaqua(1,10-phenanthroline-N,N′)cadmium(II)]-μ-(sulfato-O:O′)] and catena-poly[[diaqua(2,9-dimethyl-1,10-phenanthroline-N,N′)cadmium(II)]-μ-(sulfato-O:O′)]

Both title compounds, [Cd(SO₄)(C₁₂H₈N₂)(H₂O)₂]_n and [Cd(SO₄)(C₁₄H₁₂N₂)(H₂O)₂]_n, respectively, are polymeric and present the Cd atoms in very similar octahedral environments, provided by the bidentate organic ligand (phenanthroline/di­methyl­phenanthroline), two aqua mol­ecules and two O atoms from two translationally related sulfate groups, which thus act as links in the resulting polymeric chains.

S1. Comment

Cadmium(II) complexes have been extensively studied from a chemical and structural point of view, mainly due to its capability (shared by most d¹⁰ metal ions) to adopt different ways of coordination solely determined by considerations of size as well as electrostatic and covalent bonding forces. The presence of sulfate as a ligand introduces some additional degrees of freedom, due to its versatility in acting either as a mono, bidentate or bridging ligand.

This latter way of coordination has been so far reported in four Cd sulfate complexes, as revealed by a search in the Cambridge Structural Database. In three of them [bis(µ-sulfato)-tetraaqua- bis(µ-cyanoguanidine)dicadmium(II) (Hubberstey & Falshaw, 1982); catena-[(µ-sulfato-O,O')-aqua- (2,2'-bipyridyl-N,N')-(2-imidazolinethione-S)-cadmium(II)] monohydrate (Rodesiler et al., 1987) and bis(thiosemicarbazide)cadmium(II) sulfate; Larsen & Trinderup, 1975) the bridging sulfates are in trans position. In the fourth one, instead catena-[cis-(µ-sulfato)-aqua-tris(imidazole)cadmium(II)] (Caira et al., 1976) the anionic ligands are located in cis positions.

The two polymeric structures herein presented, Cd(phen)(SO₄)(H₂O)₂, (I), and Cd(dmph)(SO₄)(H₂O)₂, (II), (Figs. 1a and 1 b, respectively), where phen = 1,10-phenanthroline and dmph = 2,9-dimethyl-1,10-phenanthroline, are examples of the former bridging case (trans ligands). In spite of crystallizing in quite different space groups and displaying different degrees of local symmetry the structures have many features in common. The main similarities reside in the fact that both compounds form polymeric chains constituted by the stacking of Cd octahedra, the equatorial planes of which are defined by the close bidentate bite of the organic ligand plus two coordinated water molecules. The apical sites, in turn, are occupied by two O atoms of the sulfate anion, which thus acts as the bridging link of the chains. \sch

For the four cadmium sulfate bridging complexes reported in the literature, the Cd—O(SO₃) distances vary in an ample range (2.259 to 2.525 Å), with the values found in (I) and (II) [2.298 (4), 2.330 (25) Å, respectively] being in the lower third of the range reported.

Among the differences between the two structures it can be pointed out the effect that the presence of the two bulky methyl groups have in the geometry of the equatorial plane in (II), pushing the two water molecules into each other and stretching the OW—Cd—OW angle [81.6 (1)°] to a much smaller value than in the unconstrained case, (I) [97.8 (2)°]. This effect will be further discussed when describing the packing. The angle contraction is accompanied by a small but perceptible lengthening of the Cd—OW bond lengths, of ca 3.5%. Another difference is to be found in the local symmetry of the polyhedra, which in (I) lie in general positions [space group P2₁2₁2₁] while in (II) (space group C2/c) the cation as well as the sulfur atom lie in special positions of type e, on two different twofold axis, thus rendering only half of the molecule independent. In both structures, the two aqua molecules attached to each cation are fully involved in hydrogen bonding, each one making one `intra-chain' bond, in the direction of, and reinforcing the link determined by the bridging sulfate, and a second one connecting neighbouring chains (Figures 2a and 2 b). The similarities end up here, as the differences which both polyhedra exhibit in the OW—Cd—OW angle determine the way in which the chains pack: the close approach of both water molecules in (II) determines that they can interact with one and only one of the neighbouring chains, due to steric hindrance. As a consequence, a ribbon made up of two parallel chains results. In the case of (I), instead, the much more open geometry permits the approach of two parallel chains, one at each side, interacting with one water molecule each and thus defining an infinite two-dimensional structure parallel to (010). Both structures [planes in (I), ribbons in (II)] share the usual gear-like appearance with the organic ligands protruding outwards and fitting into the hollows left by adjacent homologous groups in the neighbouring structures. The thus interleaved ligands give rise to a `dovetail' structure, with the planar groups being parallel to each other at the characteristic graphitic distance of ca 3.40 Å.

S2. Experimental

Compound (I): The direct mixture of a 0.075 M aqueous solution of 3CdSO₄·8H₂O and an ethanolic solution of phenanthroline gave a white precipitate, which when recrystallized from boiling water yielded well developed colorless needles suitable for X-ray studies.

Compound (II): Slow difusion of a 0.025 M alcoholic solution of dimethylphenanthroline into an aqueous solution of 3 CdSO₄·8H₂O developed thin colorless needles. After a week, the specimens had the appropiate size for X-ray analysis.

S3. Refinement

The structures were conventionally solved by direct methods and refined by least squares on F². Anisotropic displacement factors were applied to non-H atoms. H atoms attached to carbon were idealized: those unambiguously determined by the stereochemistry were allowed to ride while those in the methyl groups were allowed to rotate as a rigid ideal group as well. Finally, those attached to oxygen were found in the difference Fourier and refined with softly restrained O—H and H···H distances and individual isotropic displacement factors.

Computing details

For both compounds, data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: MSC/AFC Diffractometer Control Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL/PC (Sheldrick, 1994); software used to prepare material for publication: PARST (Nardelli, 1983) and CSD (Allen & Kennard, 1993).

Figures

	Fig. 1. Molecular diagrams of (a) compound (I) and (b) compound (II) showing the numbering schemes used. Displacement ellipsoids are drawn at the 50% level. Note the twofold axis across the molecule in (b).
	Fig. 2. Simplified packing diagrams showing hydrogen-bonding interactions for (a) compound (I) and (b) compound (II).

(I) Catena-poly[[diaqua(phenanthroline-N,N')cadmium(II)-µ-(sulfato- O:O')]

Crystal data

[Cd(SO4)(C12H8N2)(H2O)2]	Dx = 1.987 Mg m^−3
Mr = 424.70	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 25 reflections
a = 10.352 (1) Å	θ = 7.5–15°
b = 20.083 (2) Å	µ = 1.72 mm^−1
c = 6.828 (4) Å	T = 293 K
V = 1419.5 (9) Å^3	Needles, colorless
Z = 4	0.40 × 0.15 × 0.12 mm
F(000) = 840

Data collection

Rigaku AFC7S Difractometer diffractometer	2084 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.016
Graphite monochromator	θmax = 27.5°, θmin = 2.0°
ω/2θ scans	h = −1→13
Absorption correction: ψ scan (MSC/AFC Diffractometer Control Software; Molecular Structure Corporation, 1988)	k = −1→26
Tmin = 0.57, Tmax = 0.80	l = −1→8
2536 measured reflections	3 standard reflections every 150 reflections
2348 independent reflections	intensity decay: <3%

Refinement

Refinement on F^2	Hydrogen site location: geom+difmap
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F^2 > 2σ(F^2)] = 0.026	Calculated w = 1/[σ^2(Fo^2) + (0.047P)^2 + 0.415P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.076	(Δ/σ)max < 0.01
S = 1.00	Δρmax = 0.65 e Å^−3
2348 reflections	Δρmin = −0.78 e Å^−3
217 parameters	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
6 restraints	Extinction coefficient: 0.0042 (5)
Primary atom site location: structure-invariant direct methods	Absolute structure: Flack (1983)
Secondary atom site location: difference Fourier map	Absolute structure parameter: −0.01 (4)

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.

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

	x	y	z	Uiso*/Ueq
Cd1	0.00245 (2)	−0.159722 (11)	−0.76384 (3)	0.02405 (11)
S1	0.01991 (8)	−0.20778 (5)	−0.26040 (12)	0.02519 (19)
O1	0.1423 (3)	−0.23963 (16)	−0.3174 (5)	0.0409 (7)
O2	−0.0697 (3)	−0.26019 (17)	−0.1985 (6)	0.0501 (8)
O3	−0.0324 (3)	−0.17139 (19)	−0.4291 (4)	0.0470 (9)
O4	0.0422 (4)	−0.16136 (15)	−0.0982 (4)	0.0419 (8)
N1	−0.1686 (3)	−0.08368 (14)	−0.7813 (6)	0.0252 (7)
N2	0.0892 (3)	−0.05366 (15)	−0.7541 (5)	0.0257 (7)
C1	−0.2948 (3)	−0.09817 (19)	−0.7861 (8)	0.0327 (9)
H1B	−0.3202	−0.1426	−0.7830	0.039*
C2	−0.3898 (4)	−0.0490 (2)	−0.7953 (8)	0.0359 (9)
H2B	−0.4767	−0.0606	−0.7999	0.043*
C3	−0.3546 (4)	0.01590 (19)	−0.7972 (7)	0.0347 (9)
H3A	−0.4175	0.0490	−0.8007	0.042*
C4	−0.2238 (4)	0.03368 (19)	−0.7927 (7)	0.0280 (8)
C5	−0.1811 (4)	0.10127 (19)	−0.7965 (9)	0.0388 (11)
H5A	−0.2415	0.1355	−0.8027	0.047*
C6	−0.0535 (4)	0.11604 (19)	−0.7910 (9)	0.0432 (11)
H6A	−0.0272	0.1602	−0.7989	0.052*
C7	0.0422 (4)	0.06442 (18)	−0.7737 (7)	0.0319 (8)
C8	0.1749 (4)	0.0772 (2)	−0.7581 (8)	0.0413 (12)
H8A	0.2049	0.1209	−0.7590	0.050*
C9	0.2593 (4)	0.0267 (2)	−0.7393 (8)	0.0442 (12)
H9A	0.3473	0.0351	−0.7272	0.053*
C10	0.2135 (4)	−0.0386 (2)	−0.7399 (7)	0.0363 (10)
H10A	0.2730	−0.0731	−0.7299	0.044*
C11	0.0024 (3)	−0.00271 (18)	−0.7717 (5)	0.0251 (7)
C12	−0.1329 (3)	−0.01841 (17)	−0.7838 (6)	0.0242 (7)
O1W	0.1878 (4)	−0.2119 (3)	−0.6906 (6)	0.0729 (15)
O2W	−0.1186 (3)	−0.25042 (16)	−0.8191 (5)	0.0344 (7)
H1WA	0.176 (6)	−0.220 (3)	−0.581 (6)	0.081 (7)*
H2WA	−0.110 (5)	−0.251 (3)	−0.930 (5)	0.085 (7)*
H1WB	0.261 (4)	−0.214 (4)	−0.712 (11)	0.145 (11)*
H2WB	−0.188 (4)	−0.247 (3)	−0.788 (8)	0.064 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.02613 (16)	0.02383 (15)	0.02220 (15)	0.00383 (9)	0.00111 (16)	0.00124 (9)
S1	0.0219 (3)	0.0349 (4)	0.0188 (4)	0.0027 (3)	−0.0004 (4)	0.0013 (3)
O1	0.0327 (14)	0.0526 (18)	0.0373 (17)	0.0194 (13)	0.0014 (14)	0.0078 (16)
O2	0.0433 (16)	0.068 (2)	0.0385 (17)	−0.0281 (16)	−0.0010 (16)	−0.0028 (19)
O3	0.0454 (17)	0.074 (2)	0.0221 (14)	0.0358 (17)	0.0046 (13)	0.0077 (14)
O4	0.0631 (19)	0.0382 (16)	0.0246 (15)	−0.0144 (16)	0.0099 (15)	−0.0022 (13)
N1	0.0235 (14)	0.0236 (14)	0.0284 (17)	−0.0004 (10)	−0.0003 (16)	0.0048 (14)
N2	0.0244 (13)	0.0285 (14)	0.0241 (17)	0.0014 (11)	0.0001 (14)	−0.0010 (14)
C1	0.0265 (17)	0.0313 (18)	0.040 (2)	−0.0040 (14)	−0.005 (2)	0.001 (2)
C2	0.0227 (16)	0.043 (2)	0.042 (2)	−0.0005 (16)	−0.002 (2)	0.005 (2)
C3	0.0314 (18)	0.0328 (19)	0.040 (2)	0.0088 (15)	−0.001 (2)	0.003 (2)
C4	0.0297 (17)	0.0248 (17)	0.030 (2)	0.0048 (14)	−0.0006 (18)	0.0009 (17)
C5	0.043 (2)	0.0215 (16)	0.051 (3)	0.0048 (16)	−0.007 (3)	0.001 (2)
C6	0.044 (2)	0.0222 (18)	0.063 (3)	−0.0014 (17)	−0.005 (3)	−0.002 (2)
C7	0.0347 (18)	0.0255 (18)	0.035 (2)	−0.0034 (15)	0.0019 (19)	−0.0026 (16)
C8	0.038 (2)	0.038 (2)	0.049 (3)	−0.0120 (17)	0.005 (2)	−0.007 (3)
C9	0.0254 (16)	0.055 (3)	0.052 (3)	−0.0091 (17)	−0.001 (2)	0.000 (3)
C10	0.0287 (17)	0.038 (2)	0.043 (3)	0.0012 (14)	0.002 (2)	−0.004 (2)
C11	0.0263 (16)	0.0253 (15)	0.0238 (15)	−0.0022 (13)	−0.005 (2)	0.0007 (12)
C12	0.0239 (15)	0.0252 (16)	0.0236 (17)	0.0027 (13)	0.0007 (16)	−0.0007 (17)
O1W	0.0479 (19)	0.132 (4)	0.039 (2)	0.054 (2)	0.0205 (18)	0.038 (3)
O2W	0.0337 (13)	0.0365 (14)	0.0329 (16)	−0.0046 (12)	0.0084 (14)	0.0007 (15)

Geometric parameters (Å, º)

Cd1—O1W	2.243 (3)	N2—C11	1.367 (4)
Cd1—O2W	2.243 (3)	C1—C2	1.395 (5)
Cd1—N2	2.312 (3)	C2—C3	1.354 (6)
Cd1—O4^i	2.320 (3)	C3—C4	1.400 (5)
Cd1—O3	2.326 (3)	C4—C12	1.409 (5)
Cd1—N1	2.341 (3)	C4—C5	1.428 (5)
S1—O2	1.466 (3)	C5—C6	1.354 (6)
S1—O4	1.466 (3)	C6—C7	1.439 (6)
S1—O3	1.468 (3)	C7—C8	1.402 (5)
S1—O1	1.472 (3)	C7—C11	1.410 (5)
N1—C1	1.339 (4)	C8—C9	1.345 (6)
N1—C12	1.362 (4)	C9—C10	1.395 (6)
N2—C10	1.326 (5)	C11—C12	1.438 (4)
O1W—Cd1—O2W	97.83 (18)	C12—N1—Cd1	115.0 (2)
O1W—Cd1—N2	95.27 (17)	C10—N2—C11	118.3 (3)
O2W—Cd1—N2	165.87 (11)	C10—N2—Cd1	126.1 (3)
O1W—Cd1—O4^i	93.50 (14)	C11—N2—Cd1	115.6 (2)
O2W—Cd1—O4^i	85.53 (11)	N1—C1—C2	122.4 (3)
N2—Cd1—O4^i	88.42 (11)	C3—C2—C1	119.5 (4)
O1W—Cd1—O3	82.33 (12)	C2—C3—C4	120.4 (4)
O2W—Cd1—O3	89.82 (13)	C3—C4—C12	117.2 (3)
N2—Cd1—O3	97.18 (13)	C3—C4—C5	122.8 (4)
O4^i—Cd1—O3	173.29 (13)	C12—C4—C5	120.0 (3)
O1W—Cd1—N1	164.39 (18)	C6—C5—C4	120.7 (4)
O2W—Cd1—N1	95.65 (10)	C5—C6—C7	121.0 (4)
N2—Cd1—N1	72.20 (10)	C8—C7—C11	117.4 (4)
O4^i—Cd1—N1	95.37 (13)	C8—C7—C6	123.3 (4)
O3—Cd1—N1	89.89 (12)	C11—C7—C6	119.3 (4)
O2—S1—O4	109.81 (19)	C9—C8—C7	120.4 (4)
O2—S1—O3	110.5 (2)	C8—C9—C10	119.2 (4)
O4—S1—O3	109.5 (2)	N2—C10—C9	123.0 (4)
O2—S1—O1	108.0 (2)	N2—C11—C7	121.7 (3)
O4—S1—O1	109.9 (2)	N2—C11—C12	118.7 (3)
O3—S1—O1	109.07 (18)	C7—C11—C12	119.6 (3)
S1—O3—Cd1	139.81 (18)	N1—C12—C4	122.3 (3)
S1—O4—Cd1^ii	136.43 (18)	N1—C12—C11	118.3 (3)
C1—N1—C12	118.3 (3)	C4—C12—C11	119.4 (3)
C1—N1—Cd1	126.7 (2)
O2—S1—O3—Cd1	−108.0 (4)	C1—C2—C3—C4	0.9 (8)
O4—S1—O3—Cd1	130.9 (4)	C2—C3—C4—C12	−0.7 (7)
O1—S1—O3—Cd1	10.6 (4)	C2—C3—C4—C5	179.3 (5)
O1W—Cd1—O3—S1	−13.6 (4)	C3—C4—C5—C6	179.7 (5)
O2W—Cd1—O3—S1	84.4 (4)	C12—C4—C5—C6	−0.2 (8)
N2—Cd1—O3—S1	−107.9 (4)	C4—C5—C6—C7	−2.4 (9)
O4^i—Cd1—O3—S1	38.3 (12)	C5—C6—C7—C8	−176.9 (6)
N1—Cd1—O3—S1	−180.0 (4)	C5—C6—C7—C11	2.9 (8)
O2—S1—O4—Cd1^ii	13.2 (4)	C11—C7—C8—C9	−0.9 (8)
O3—S1—O4—Cd1^ii	134.7 (3)	C6—C7—C8—C9	179.0 (5)
O1—S1—O4—Cd1^ii	−105.5 (3)	C7—C8—C9—C10	1.4 (8)
O1W—Cd1—N1—C1	−139.2 (5)	C11—N2—C10—C9	0.9 (7)
O2W—Cd1—N1—C1	10.5 (4)	Cd1—N2—C10—C9	178.5 (3)
N2—Cd1—N1—C1	−176.9 (4)	C8—C9—C10—N2	−1.4 (8)
O4^i—Cd1—N1—C1	96.5 (4)	C10—N2—C11—C7	−0.4 (6)
O3—Cd1—N1—C1	−79.3 (4)	Cd1—N2—C11—C7	−178.2 (3)
O1W—Cd1—N1—C12	39.9 (7)	C10—N2—C11—C12	−178.9 (4)
O2W—Cd1—N1—C12	−170.5 (3)	Cd1—N2—C11—C12	3.2 (4)
N2—Cd1—N1—C12	2.1 (3)	C8—C7—C11—N2	0.3 (6)
O4^i—Cd1—N1—C12	−84.5 (3)	C6—C7—C11—N2	−179.5 (4)
O3—Cd1—N1—C12	99.7 (3)	C8—C7—C11—C12	178.9 (4)
O1W—Cd1—N2—C10	9.1 (4)	C6—C7—C11—C12	−0.9 (6)
O2W—Cd1—N2—C10	−148.9 (5)	C1—N1—C12—C4	−0.5 (6)
O4^i—Cd1—N2—C10	−84.3 (4)	Cd1—N1—C12—C4	−179.6 (3)
O3—Cd1—N2—C10	92.0 (4)	C1—N1—C12—C11	177.8 (4)
N1—Cd1—N2—C10	179.6 (4)	Cd1—N1—C12—C11	−1.3 (5)
O1W—Cd1—N2—C11	−173.3 (3)	C3—C4—C12—N1	0.5 (6)
O2W—Cd1—N2—C11	28.8 (6)	C5—C4—C12—N1	−179.5 (5)
O4^i—Cd1—N2—C11	93.4 (3)	C3—C4—C12—C11	−177.8 (4)
O3—Cd1—N2—C11	−90.4 (3)	C5—C4—C12—C11	2.2 (7)
N1—Cd1—N2—C11	−2.8 (2)	N2—C11—C12—N1	−1.3 (6)
C12—N1—C1—C2	0.6 (7)	C7—C11—C12—N1	−179.9 (4)
Cd1—N1—C1—C2	179.6 (4)	N2—C11—C12—C4	177.0 (4)
N1—C1—C2—C3	−0.8 (8)	C7—C11—C12—C4	−1.6 (6)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O1	0.77 (4)	1.87 (4)	2.650 (6)	178 (4)
O1W—H1WB···O2^iii	0.77 (4)	1.92 (4)	2.681 (5)	165 (4)
O2W—H2WB···O1^iv	0.75 (3)	1.91 (4)	2.652 (4)	166 (3)
O2W—H2WA···O2^i	0.76 (3)	1.89 (3)	2.647 (5)	172 (3)

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

(II)

Crystal data

[Cd(SO4)(C14H12N2)(H2O)2]	F(000) = 904
Mr = 452.75	Dx = 1.996 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 15.384 (3) Å	Cell parameters from 25 reflections
b = 14.826 (3) Å	θ = 7.5–15°
c = 6.926 (1) Å	µ = 1.62 mm^−1
β = 107.54 (3)°	T = 293 K
V = 1506.3 (5) Å^3	Needles, colorless
Z = 4	0.28 × 0.12 × 0.12 mm

Data collection

Rigaku AFC7S Difractometer diffractometer	1622 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.030
Graphite monochromator	θmax = 27.5°, θmin = 2.8°
ω/2θ scans	h = 0→19
Absorption correction: ψ scan (MSC/AFC Diffractometer Control Software; Molecular Structure Corporation, 1988)	k = 0→19
Tmin = 0.69, Tmax = 0.82	l = −8→8
1787 measured reflections	3 standard reflections every 150 reflections
1727 independent reflections	intensity decay: <3%

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)] = 0.026	Hydrogen site location: geom+difmap
wR(F^2) = 0.073	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	Calculated w = 1/[σ^2(Fo^2) + (0.046P)^2 + 0.887P] where P = (Fo^2 + 2Fc^2)/3
1727 reflections	(Δ/σ)max < 0.01
120 parameters	Δρmax = 0.63 e Å^−3
3 restraints	Δρmin = −0.98 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.

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

	x	y	z	Uiso*/Ueq
Cd1	0.5000	0.794924 (14)	0.2500	0.02022 (11)
S1	0.5000	0.85489 (5)	−0.2500	0.02019 (17)
O1	0.47136 (16)	0.79762 (11)	−0.1059 (3)	0.0323 (5)
O2	0.42314 (13)	0.91286 (13)	−0.3630 (3)	0.0306 (4)
N1	0.40920 (13)	0.66793 (13)	0.2465 (3)	0.0204 (4)
C1	0.32243 (16)	0.66774 (17)	0.2518 (4)	0.0257 (5)
C2	0.27452 (17)	0.5869 (2)	0.2506 (4)	0.0331 (6)
H2	0.2122	0.5883	0.2509	0.040*
C3	0.3173 (2)	0.50633 (19)	0.2483 (4)	0.0332 (5)
H3	0.2848	0.4509	0.2464	0.040*
C4	0.40871 (19)	0.50436 (17)	0.2497 (4)	0.0259 (5)
C5	0.45300 (15)	0.58797 (15)	0.2489 (3)	0.0202 (4)
C6	0.4564 (2)	0.42153 (16)	0.2506 (4)	0.0317 (5)
H6	0.4259	0.3652	0.2520	0.038*
C7	0.27682 (18)	0.7558 (2)	0.2607 (5)	0.0342 (6)
H7A	0.2875	0.7963	0.1620	0.041*
H7B	0.3012	0.7815	0.3934	0.041*
H7C	0.2125	0.7464	0.2326	0.041*
O1W	0.59967 (14)	0.91276 (13)	0.2630 (3)	0.0307 (4)
H1WA	0.595 (3)	0.968 (2)	0.319 (5)	0.049 (11)*
H1WB	0.588 (3)	0.917 (3)	0.123 (4)	0.058 (12)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.02435 (15)	0.01681 (15)	0.02132 (15)	0.000	0.00965 (10)	0.000
S1	0.0278 (4)	0.0172 (4)	0.0183 (3)	0.000	0.0110 (3)	0.000
O1	0.0478 (12)	0.0291 (10)	0.0224 (10)	−0.0146 (7)	0.0143 (9)	−0.0012 (6)
O2	0.0325 (9)	0.0305 (9)	0.0293 (9)	0.0084 (7)	0.0102 (7)	−0.0005 (7)
N1	0.0204 (9)	0.0217 (9)	0.0197 (9)	−0.0013 (7)	0.0068 (7)	0.0010 (7)
C1	0.0251 (11)	0.0306 (13)	0.0218 (10)	−0.0030 (9)	0.0077 (9)	−0.0002 (9)
C2	0.0255 (12)	0.0367 (14)	0.0395 (14)	−0.0084 (10)	0.0134 (11)	0.0010 (11)
C3	0.0369 (13)	0.0309 (13)	0.0315 (13)	−0.0153 (11)	0.0096 (11)	0.0014 (10)
C4	0.0349 (12)	0.0220 (11)	0.0202 (11)	−0.0059 (10)	0.0074 (9)	0.0011 (9)
C5	0.0275 (12)	0.0194 (10)	0.0142 (9)	−0.0020 (8)	0.0070 (8)	−0.0007 (7)
C6	0.0492 (15)	0.0176 (11)	0.0267 (12)	−0.0049 (10)	0.0091 (11)	0.0007 (9)
C7	0.0263 (12)	0.0358 (15)	0.0438 (15)	−0.0015 (10)	0.0153 (11)	0.0006 (11)
O1W	0.0369 (10)	0.0236 (9)	0.0334 (10)	−0.0043 (8)	0.0133 (8)	−0.0051 (8)

Geometric parameters (Å, º)

Cd1—O1W	2.308 (2)	N1—C1	1.346 (3)
Cd1—O1W^i	2.308 (2)	N1—C5	1.361 (3)
Cd1—N1	2.340 (2)	C1—C2	1.406 (4)
Cd1—N1^i	2.340 (2)	C1—C7	1.493 (4)
Cd1—O1^i	2.370 (2)	C2—C3	1.366 (4)
Cd1—O1	2.370 (2)	C3—C4	1.403 (4)
S1—O1^ii	1.4751 (18)	C4—C5	1.415 (3)
S1—O1	1.4751 (18)	C4—C6	1.430 (4)
S1—O2	1.4804 (18)	C5—C5^i	1.442 (4)
S1—O2^ii	1.4804 (19)	C6—C6^i	1.342 (6)
O1W—Cd1—O1W^i	81.62 (10)	O1—S1—O2^ii	109.29 (11)
O1W—Cd1—N1	175.39 (7)	O2—S1—O2^ii	109.03 (16)
O1W^i—Cd1—N1	102.78 (8)	S1—O1—Cd1	135.52 (11)
O1W—Cd1—N1^i	102.78 (8)	C1—N1—C5	119.3 (2)
O1W^i—Cd1—N1^i	175.39 (7)	C1—N1—Cd1	126.51 (17)
N1—Cd1—N1^i	72.86 (10)	C5—N1—Cd1	114.14 (14)
O1W—Cd1—O1^i	91.92 (8)	N1—C1—C2	121.6 (2)
O1W^i—Cd1—O1^i	86.62 (7)	N1—C1—C7	118.8 (2)
N1—Cd1—O1^i	87.00 (7)	C2—C1—C7	119.6 (2)
N1^i—Cd1—O1^i	94.56 (7)	C3—C2—C1	119.4 (2)
O1W—Cd1—O1	86.62 (7)	C2—C3—C4	120.2 (2)
O1W^i—Cd1—O1	91.92 (8)	C3—C4—C5	117.7 (2)
N1—Cd1—O1	94.56 (7)	C3—C4—C6	122.0 (2)
N1^i—Cd1—O1	87.00 (7)	C5—C4—C6	120.3 (2)
O1^i—Cd1—O1	178.07 (8)	N1—C5—C4	121.7 (2)
O1^ii—S1—O1	109.71 (15)	N1—C5—C5^i	119.43 (12)
O1^ii—S1—O2	109.29 (11)	C4—C5—C5^i	118.85 (15)
O1—S1—O2	109.75 (12)	C6^i—C6—C4	120.82 (16)
O1^ii—S1—O2^ii	109.75 (12)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O2^iii	0.92 (3)	1.82 (3)	2.726 (3)	165 (3)
O1W—H1WB···O2^ii	0.93 (3)	1.76 (3)	2.686 (3)	171 (3)

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