catena-Poly[cadmium(II)-μ-benzene-1,2-diamine-κN:N'-di-μ-chlorido].

The title compound, [CdCl(2)(C(6)H(8)N(2))](n), is a coordination polymer prepared by the hydro-thermal reaction of cadmium chloride and o-diamino-benzene. The cadmium cation, located on an inversion center, is octa-hedrally coordinated by four Cl atoms at equatorial sites and two N atoms from two ligands at the axial sites. Cd atoms are bridged by Cl atoms, forming extended chains parallel to [010]. Neighboring chains are connected by N-H⋯Cl hydrogen bonds.

Related literature

For related literature, see: Choi et al. (1999 ▶); Spingler et al. (2001 ▶); Fu & Zhao (2007 ▶).

Experimental

Crystal data

[CdCl2(C6H8N2)]

M = 291.44

Monoclinic,

a = 6.1235 (6) Å

b = 7.5473 (5) Å

c = 10.1081 (6) Å

β = 105.23 (10)°

V = 450.75 (6) Å3

Z = 2

Mo Kα radiation

μ = 2.95 mm−1

T = 293 (2) K

0.18 × 0.15 × 0.14 mm

Data collection

Rigaku SCXmini diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ▶) T min = 0.595, T max = 0.660

4700 measured reflections

1109 independent reflections

1020 reflections with I > 2σ(I)

R int = 0.029

Refinement

R[F 2 > 2σ(F 2)] = 0.018

wR(F 2) = 0.040

S = 1.22

1109 reflections

56 parameters

H-atom parameters constrained

Δρmax = 0.25 e Å−3

Δρmin = −0.35 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/PC (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXL97 and PRPKAPPA (Ferguson, 1999 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808027980/bx2174sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808027980/bx2174Isup2.hkl

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

[CdCl2(C6H8N2)]	F(000) = 280
Mr = 291.44	Dx = 2.147 Mg m−3
Monoclinic, P21/m	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yb	Cell parameters from 4460 reflections
a = 6.1235 (6) Å	θ = 3.1–27.5°
b = 7.5473 (5) Å	µ = 2.95 mm−1
c = 10.1081 (6) Å	T = 293 K
β = 105.230 (1)°	Prism, colourless
V = 450.75 (6) Å3	0.18 × 0.15 × 0.14 mm
Z = 2

Rigaku SCXmini diffractometer	1109 independent reflections
Radiation source: fine-focus sealed tube	1020 reflections with I > 2σ(I)
graphite	Rint = 0.029
Detector resolution: 13.6612 pixels mm-1	θmax = 27.5°, θmin = 3.4°
CCD profile fitting scans	h = −7→7
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005)	k = −9→9
Tmin = 0.595, Tmax = 0.660	l = −13→13
4700 measured reflections

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.018	H-atom parameters constrained
wR(F2) = 0.040	w = 1/[σ2(Fo2) + (0.0114P)2 + 0.0467P] where P = (Fo2 + 2Fc2)/3
S = 1.22	(Δ/σ)max < 0.001
1109 reflections	Δρmax = 0.25 e Å−3
56 parameters	Δρmin = −0.35 e Å−3
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.115 (2)

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
Cd1	0.5000	0.0000	0.5000	0.02699 (11)
Cl1	0.26524 (11)	0.2500	0.58281 (8)	0.03186 (18)
Cl2	0.62145 (13)	0.2500	0.35295 (7)	0.03336 (19)
N1	0.8292 (3)	0.0596 (2)	0.67983 (17)	0.0290 (4)
H1A	0.8687	−0.0546	0.7042	0.043*
H1B	0.9341	0.1080	0.6439	0.043*
C2	0.7996 (3)	0.1574 (2)	0.79569 (18)	0.0249 (4)
C3	0.7561 (3)	0.0677 (3)	0.9058 (2)	0.0348 (5)
H3	0.7530	−0.0555	0.9056	0.042*
C4	0.7174 (3)	0.1588 (3)	1.0153 (2)	0.0411 (5)
H4	0.6913	0.0971	1.0893	0.049*

	U11	U22	U33	U12	U13	U23
Cd1	0.03100 (15)	0.02342 (14)	0.02722 (15)	−0.00010 (7)	0.00882 (10)	−0.00260 (7)
Cl1	0.0293 (4)	0.0263 (4)	0.0466 (4)	0.000	0.0218 (3)	0.000
Cl2	0.0499 (4)	0.0270 (4)	0.0289 (4)	0.000	0.0205 (3)	0.000
N1	0.0290 (9)	0.0270 (8)	0.0324 (9)	−0.0003 (7)	0.0108 (8)	−0.0011 (7)
C2	0.0180 (8)	0.0319 (10)	0.0234 (9)	−0.0015 (7)	0.0031 (7)	−0.0008 (8)
C3	0.0284 (10)	0.0391 (12)	0.0348 (11)	−0.0017 (9)	0.0045 (9)	0.0089 (10)
C4	0.0308 (11)	0.0662 (15)	0.0271 (10)	−0.0034 (10)	0.0093 (9)	0.0071 (10)

Cd1—N1i	2.3758 (17)	N1—H1A	0.9113
Cd1—N1	2.3758 (17)	N1—H1B	0.8946
Cd1—Cl2	2.6274 (5)	C2—C3	1.387 (3)
Cd1—Cl2i	2.6274 (5)	C2—C2iii	1.398 (4)
Cd1—Cl1i	2.6381 (5)	C3—C4	1.375 (3)
Cd1—Cl1	2.6381 (5)	C3—H3	0.9300
Cl1—Cd1ii	2.6381 (5)	C4—C4iii	1.377 (5)
Cl2—Cd1ii	2.6274 (5)	C4—H4	0.9300
N1—C2	1.436 (2)
N1i—Cd1—N1	180.00 (7)	Cd1—Cl2—Cd1ii	91.80 (2)
N1i—Cd1—Cl2	90.71 (4)	C2—N1—Cd1	117.26 (11)
N1—Cd1—Cl2	89.29 (4)	C2—N1—H1A	110.3
N1i—Cd1—Cl2i	89.29 (4)	Cd1—N1—H1A	98.0
N1—Cd1—Cl2i	90.71 (4)	C2—N1—H1B	112.2
Cl2—Cd1—Cl2i	180.0	Cd1—N1—H1B	108.8
N1i—Cd1—Cl1i	92.61 (4)	H1A—N1—H1B	109.2
N1—Cd1—Cl1i	87.39 (4)	C3—C2—C2iii	119.20 (13)
Cl2—Cd1—Cl1i	94.319 (17)	C3—C2—N1	119.72 (18)
Cl2i—Cd1—Cl1i	85.682 (17)	C2iii—C2—N1	120.96 (10)
N1i—Cd1—Cl1	87.39 (4)	C4—C3—C2	120.8 (2)
N1—Cd1—Cl1	92.61 (4)	C4—C3—H3	119.6
Cl2—Cd1—Cl1	85.682 (17)	C2—C3—H3	119.6
Cl2i—Cd1—Cl1	94.318 (17)	C3—C4—C4iii	119.98 (13)
Cl1i—Cd1—Cl1	180.00 (3)	C3—C4—H4	120.0
Cd1ii—Cl1—Cd1	91.32 (2)	C4iii—C4—H4	120.0

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1B···Cl1iv	0.89	2.51	3.3960 (18)	171.

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1B⋯Cl1i	0.89	2.51	3.3960 (18)	171

Symmetry code: (i) .