catena-Poly[[diaqua-bis-(2-ethyl-1H-imidazole-κN(3))cadmium]-μ-sulfato-κ(2)O:O'].

In the title one-dimensional coordination polymer, [Cd(SO(4))(C(5)H(8)N(2))(2)(H(2)O)(2)](n), the Cd(II) atom (site symmetry 2) is coordinated by two sulfate O atoms, two water mol-ecules and two 2-ethyl-imidazole ligands in a distorted cis-CdN(2)O(4) octa-hedral geometry. The water mol-ecules have a cis disposition. The bridging sulfate ions (site symmetry 2) link the Cd(II) ions into a polymeric chain extending along [001]. The chains are linked by N-H⋯O and O-H⋯O hydrogen bonds. The terminal -CH(3) group of the ligand is disordered over two orientations in a 0.61 (5):0.39 (5) ratio.

Related literature

For background to ferroelectric materials, see: Zhang et al. (2010 ▶). For a related structure, see: Zhu & Yu (2011 ▶).

Experimental

Crystal data

[Cd(SO4)(C5H8N2)2(H2O)2]

M = 436.78

Orthorhombic,

a = 14.465 (10) Å

b = 15.83 (1) Å

c = 6.990 (5) Å

V = 1600.6 (19) Å3

Z = 4

Mo Kα radiation

μ = 1.53 mm−1

T = 293 K

0.34 × 0.28 × 0.24 mm

Data collection

Rigaku SCXmini diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ▶) T min = 0.604, T max = 0.693

15289 measured reflections

1838 independent reflections

1617 reflections with I > 2σ(I)

R int = 0.035

Refinement

R[F 2 > 2σ(F 2)] = 0.035

wR(F 2) = 0.082

S = 1.06

1838 reflections

107 parameters

3 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.91 e Å−3

Δρmin = −1.51 e Å−3

Data collection: CrystalClear (Rigaku, 2005 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812017059/hb6691sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812017059/hb6691Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Cd(SO4)(C5H8N2)2(H2O)2]	F(000) = 880
Mr = 436.78	Dx = 1.813 Mg m−3
Orthorhombic, Pbcn	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2n 2ab	Cell parameters from 1838 reflections
a = 14.465 (10) Å	θ = 3.9–27.5°
b = 15.83 (1) Å	µ = 1.53 mm−1
c = 6.990 (5) Å	T = 293 K
V = 1600.6 (19) Å3	Block, yellow
Z = 4	0.34 × 0.28 × 0.24 mm

Rigaku SCXmini diffractometer	1617 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.035
Graphite monochromator	θmax = 27.5°, θmin = 3.9°
ω scans	h = −18→18
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005)	k = −20→20
Tmin = 0.604, Tmax = 0.693	l = −9→9
15289 measured reflections	3 standard reflections every 180 reflections
1838 independent reflections	intensity decay: none

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)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.082	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ2(Fo2) + (0.0278P)2 + 5.5521P] where P = (Fo2 + 2Fc2)/3
1838 reflections	(Δ/σ)max < 0.001
107 parameters	Δρmax = 0.91 e Å−3
3 restraints	Δρmin = −1.51 e Å−3

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.

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.5943 (16)	0.5775 (16)	0.464 (3)	0.0460 (9)	0.39 (5)
H1A	0.5329	0.6000	0.4539	0.069*	0.39 (5)
H1B	0.5961	0.5354	0.5625	0.069*	0.39 (5)
H1C	0.6117	0.5524	0.3440	0.069*	0.39 (5)
C1'	0.6100 (10)	0.5679 (10)	0.4805 (19)	0.0460 (9)	0.61 (5)
H1'A	0.6529	0.5216	0.4781	0.069*	0.61 (5)
H1'B	0.5778	0.5707	0.3607	0.069*	0.61 (5)
H1'C	0.5664	0.5596	0.5823	0.069*	0.61 (5)
C2	0.6611 (3)	0.6480 (3)	0.5124 (6)	0.0460 (9)
H2A	0.7211	0.6343	0.4589	0.055*
H2B	0.6399	0.6995	0.4513	0.055*
C3	0.6724 (2)	0.6645 (2)	0.7199 (4)	0.0249 (7)
C4	0.7286 (3)	0.6571 (2)	1.0116 (5)	0.0341 (8)
H4	0.7662	0.6443	1.1155	0.041*
C5	0.6496 (3)	0.7023 (2)	1.0139 (5)	0.0317 (8)
H5	0.6230	0.7263	1.1220	0.038*
N1	0.7422 (2)	0.63387 (19)	0.8256 (4)	0.0312 (6)
H1D	0.7878	0.6045	0.7833	0.037*
N2	0.61447 (19)	0.70720 (17)	0.8301 (4)	0.0250 (6)
O1W	0.60396 (17)	0.90785 (16)	0.8035 (4)	0.0272 (5)
O2	0.53001 (17)	0.82007 (15)	0.4109 (3)	0.0282 (5)
O3	0.42204 (16)	0.92697 (15)	0.3118 (3)	0.0263 (5)
S1	0.5000	0.87254 (6)	0.2500	0.0176 (2)
Cd1	0.5000	0.797187 (19)	0.7500	0.02068 (12)
H1WA	0.599 (3)	0.917 (3)	0.917 (3)	0.049 (14)*
H1WB	0.594 (4)	0.9529 (17)	0.756 (6)	0.044 (14)*

	U11	U22	U33	U12	U13	U23
C1	0.039 (2)	0.061 (2)	0.0379 (18)	−0.0057 (17)	−0.0050 (15)	−0.0052 (16)
C1'	0.039 (2)	0.061 (2)	0.0379 (18)	−0.0057 (17)	−0.0050 (15)	−0.0052 (16)
C2	0.039 (2)	0.061 (2)	0.0379 (18)	−0.0057 (17)	−0.0050 (15)	−0.0052 (16)
C3	0.0262 (16)	0.0247 (15)	0.0240 (16)	0.0032 (12)	0.0015 (12)	0.0034 (12)
C4	0.0300 (19)	0.044 (2)	0.0285 (18)	0.0064 (15)	−0.0084 (14)	0.0021 (16)
C5	0.0338 (18)	0.0401 (19)	0.0214 (16)	0.0082 (15)	−0.0046 (14)	−0.0020 (14)
N1	0.0232 (14)	0.0384 (16)	0.0321 (15)	0.0094 (12)	0.0006 (12)	0.0029 (13)
N2	0.0249 (13)	0.0298 (14)	0.0202 (13)	0.0046 (11)	−0.0018 (11)	0.0004 (11)
O1W	0.0305 (12)	0.0280 (12)	0.0230 (12)	−0.0035 (8)	0.0025 (10)	0.0009 (10)
O2	0.0322 (12)	0.0342 (12)	0.0181 (11)	0.0069 (10)	0.0012 (9)	0.0066 (9)
O3	0.0244 (11)	0.0297 (12)	0.0248 (11)	0.0057 (9)	0.0018 (9)	0.0005 (9)
S1	0.0186 (5)	0.0204 (5)	0.0139 (4)	0.000	0.0004 (4)	0.000
Cd1	0.01904 (17)	0.02334 (18)	0.01966 (18)	0.000	−0.00215 (12)	0.000

C1—C2	1.52 (2)	C5—N2	1.384 (4)
C1—H1A	0.9600	C5—H5	0.9300
C1—H1B	0.9600	N1—H1D	0.8600
C1—H1C	0.9600	O1W—H1WA	0.807 (19)
C1'—C2	1.485 (14)	O1W—H1WB	0.799 (19)
C1'—H1'A	0.9600	O2—S1	1.464 (2)
C1'—H1'B	0.9600	O3—S1	1.484 (2)
C1'—H1'C	0.9600	S1—O2i	1.464 (2)
C2—C3	1.483 (5)	S1—O3i	1.484 (2)
C2—H2A	0.9700	Cd1—N2	2.255 (3)
C2—H2B	0.9700	Cd1—O2	2.437 (3)
C3—N2	1.324 (4)	Cd1—O1W	2.339 (3)
C3—N1	1.341 (4)	Cd1—N2ii	2.255 (3)
C4—C5	1.348 (5)	Cd1—O1Wii	2.339 (3)
C4—N1	1.365 (5)	Cd1—O2ii	2.437 (3)
C4—H4	0.9300
C2—C1—H1A	109.5	C3—N1—C4	108.6 (3)
C2—C1—H1B	109.5	C3—N1—H1D	125.7
H1A—C1—H1B	109.5	C4—N1—H1D	125.7
C2—C1—H1C	109.5	C3—N2—C5	106.2 (3)
H1A—C1—H1C	109.5	C3—N2—Cd1	130.0 (2)
H1B—C1—H1C	109.5	C5—N2—Cd1	122.4 (2)
C2—C1'—H1'A	109.5	Cd1—O1W—H1WA	104 (3)
C2—C1'—H1'B	109.5	Cd1—O1W—H1WB	119 (4)
H1'A—C1'—H1'B	109.5	H1WA—O1W—H1WB	103 (4)
C2—C1'—H1'C	109.5	S1—O2—Cd1	141.16 (14)
H1'A—C1'—H1'C	109.5	O2i—S1—O2	110.9 (2)
H1'B—C1'—H1'C	109.5	O2i—S1—O3	109.14 (14)
C3—C2—C1'	110.6 (6)	O2—S1—O3	109.34 (13)
C3—C2—C1	114.8 (9)	O2i—S1—O3i	109.34 (13)
C1'—C2—C1	11.3 (9)	O2—S1—O3i	109.14 (14)
C3—C2—H2A	108.6	O3—S1—O3i	109.0 (2)
C1'—C2—H2A	101.3	N2ii—Cd1—N2	101.65 (15)
C1—C2—H2A	108.6	N2ii—Cd1—O1W	170.07 (10)
C3—C2—H2B	108.6	N2—Cd1—O1W	87.78 (11)
C1'—C2—H2B	119.6	N2ii—Cd1—O1Wii	87.78 (11)
C1—C2—H2B	108.6	N2—Cd1—O1Wii	170.07 (10)
H2A—C2—H2B	107.5	O1W—Cd1—O1Wii	82.99 (14)
N2—C3—N1	109.9 (3)	N2ii—Cd1—O2ii	101.81 (9)
N2—C3—C2	126.1 (3)	N2—Cd1—O2ii	89.03 (10)
N1—C3—C2	123.9 (3)	O1W—Cd1—O2ii	81.24 (8)
C5—C4—N1	106.1 (3)	O1Wii—Cd1—O2ii	85.96 (9)
C5—C4—H4	127.0	N2ii—Cd1—O2	89.03 (10)
N1—C4—H4	127.0	N2—Cd1—O2	101.81 (9)
C4—C5—N2	109.3 (3)	O1W—Cd1—O2	85.96 (9)
C4—C5—H5	125.4	O1Wii—Cd1—O2	81.24 (8)
N2—C5—H5	125.4	O2ii—Cd1—O2	162.90 (12)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1D···O3iii	0.86	2.11	2.936 (4)	160
O1W—H1WA···O3ii	0.81 (2)	1.93 (2)	2.732 (4)	172 (5)
O1W—H1WB···O3iv	0.80 (2)	1.97 (2)	2.762 (4)	169 (5)

Table 1

Selected bond lengths (Å)

Cd1—N2	2.255 (3)
Cd1—O2	2.437 (3)
Cd1—O1W	2.339 (3)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1D⋯O3i	0.86	2.11	2.936 (4)	160
O1W—H1WA⋯O3ii	0.81 (2)	1.93 (2)	2.732 (4)	172 (5)
O1W—H1WB⋯O3iii	0.80 (2)	1.97 (2)	2.762 (4)	169 (5)

Symmetry codes: (i) ; (ii) ; (iii) .