catena-Poly[trimethyl-phenyl-ammonium [[bromidocad-mate(II)]-μ-bromido-μ-chlorido]].

In the title salt, (C(9)H(14)N)[CdBr(2)Cl], the Cd(II) atom is five-coordinated in a trigonal-bipyramidal coordination environment. All three of the halogen sites show disorder as a result of substitution of Cl for Br or Br for Cl. Two of the three halogen atoms are involved in bridging a pair of Cd(II) atoms, generating a linear polyanionic chain motif.

Related literature

For the crystal structure of bis­[4-(dimethyl­amino)pyridinium]tetra­bromidocadmate monohydrate, see: Lo & Ng (2009 ▶).

Experimental

Crystal data

(C9H14N)[CdBr2Cl]

M = 443.88

Monoclinic,

a = 12.9403 (2) Å

b = 14.7059 (2) Å

c = 7.3866 (1) Å

β = 95.1590 (8)°

V = 1399.97 (3) Å3

Z = 4

Mo Kα radiation

μ = 7.43 mm−1

T = 293 K

0.30 × 0.25 × 0.20 mm

Data collection

Bruker SMART APEX diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.378, T max = 0.746

6431 measured reflections

3068 independent reflections

2966 reflections with I > 2σ(I)

R int = 0.026

Refinement

R[F 2 > 2σ(F 2)] = 0.027

wR(F 2) = 0.070

S = 1.06

3068 reflections

124 parameters

10 restraints

H-atom parameters constrained

Δρmax = 0.67 e Å−3

Δρmin = −0.68 e Å−3

Absolute structure: Flack (1983 ▶), 1451 Friedel pairs

Flack parameter: 0.021 (9)

Data collection: APEX2 (Bruker, 2009 ▶); cell refinement: SAINT (Bruker, 2009 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: X-SEED (Barbour, 2001 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810005817/ci5034sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810005817/ci5034Isup2.hkl

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

(C9H14N)[CdBr2Cl]	F(000) = 840
Mr = 443.88	Dx = 2.106 Mg m−3
Monoclinic, Cc	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C -2yc	Cell parameters from 5267 reflections
a = 12.9403 (2) Å	θ = 2.7–28.3°
b = 14.7059 (2) Å	µ = 7.43 mm−1
c = 7.3866 (1) Å	T = 293 K
β = 95.1590 (8)°	Block, colourless
V = 1399.97 (3) Å3	0.30 × 0.25 × 0.20 mm
Z = 4

Bruker SMART APEX diffractometer	3068 independent reflections
Radiation source: fine-focus sealed tube	2966 reflections with I > 2σ(I)
graphite	Rint = 0.026
ω scans	θmax = 27.5°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −16→16
Tmin = 0.378, Tmax = 0.746	k = −19→19
6431 measured reflections	l = −9→9

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)] = 0.027	H-atom parameters constrained
wR(F2) = 0.070	w = 1/[σ2(Fo2) + (0.0296P)2 + 0.0436P] where P = (Fo2 + 2Fc2)/3
S = 1.06	(Δ/σ)max = 0.001
3068 reflections	Δρmax = 0.67 e Å−3
124 parameters	Δρmin = −0.68 e Å−3
10 restraints	Absolute structure: Flack (1983), 1451 Friedel pairs
Primary atom site location: structure-invariant direct methods	Flack parameter: 0.021 (9)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cd1	0.50000 (2)	0.451513 (19)	0.50000 (3)	0.04131 (10)
Br1	0.63269 (6)	0.51023 (6)	0.29653 (9)	0.04153 (19)	0.302 (2)
Br2	0.36460 (4)	0.55946 (3)	0.61951 (6)	0.04104 (14)	0.861 (2)
Br3	0.48809 (5)	0.28104 (3)	0.54560 (8)	0.05001 (16)	0.837 (2)
Cl1	0.63269 (6)	0.51023 (6)	0.29653 (9)	0.04153 (19)	0.698 (2)
Cl2	0.36460 (4)	0.55946 (3)	0.61951 (6)	0.04104 (14)	0.139 (2)
Cl3	0.48809 (5)	0.28104 (3)	0.54560 (8)	0.05001 (16)	0.163 (2)
N1	0.6446 (3)	0.8091 (3)	0.5732 (4)	0.0399 (8)
C1	0.5525 (2)	0.8692 (2)	0.5708 (5)	0.0405 (9)
C2	0.4530 (3)	0.8337 (2)	0.5711 (6)	0.0623 (14)
H2	0.4432	0.7710	0.5716	0.075*
C3	0.3682 (2)	0.8917 (3)	0.5705 (8)	0.089 (2)
H3	0.3017	0.8679	0.5706	0.106*
C4	0.3830 (3)	0.9854 (3)	0.5696 (8)	0.091 (3)
H4	0.3262	1.0242	0.5692	0.109*
C5	0.4825 (4)	1.02091 (19)	0.5694 (7)	0.082 (2)
H5	0.4923	1.0835	0.5688	0.098*
C6	0.5673 (3)	0.9628 (2)	0.5700 (6)	0.0594 (14)
H6	0.6339	0.9866	0.5698	0.071*
C7	0.6156 (6)	0.7104 (3)	0.5704 (10)	0.0697 (16)
H7A	0.5714	0.6975	0.4620	0.104*
H7B	0.5796	0.6966	0.6751	0.104*
H7C	0.6773	0.6740	0.5722	0.104*
C8	0.7023 (4)	0.8299 (5)	0.4097 (7)	0.0624 (14)
H8A	0.6595	0.8148	0.3009	0.094*
H8B	0.7650	0.7946	0.4153	0.094*
H8C	0.7193	0.8934	0.4086	0.094*
C9	0.7151 (4)	0.8261 (5)	0.7446 (7)	0.0623 (15)
H9A	0.7481	0.8843	0.7365	0.093*
H9B	0.7670	0.7794	0.7583	0.093*
H9C	0.6749	0.8255	0.8476	0.093*

	U11	U22	U33	U12	U13	U23
Cd1	0.04678 (18)	0.03161 (15)	0.04784 (18)	0.00106 (13)	0.01690 (13)	−0.00100 (13)
Br1	0.0383 (4)	0.0526 (5)	0.0341 (3)	−0.0033 (3)	0.0054 (3)	0.0011 (3)
Br2	0.0381 (3)	0.0426 (3)	0.0431 (3)	0.00585 (18)	0.00755 (18)	−0.00786 (17)
Br3	0.0605 (3)	0.0296 (2)	0.0590 (3)	0.0028 (2)	0.0003 (2)	0.00449 (19)
Cl1	0.0383 (4)	0.0526 (5)	0.0341 (3)	−0.0033 (3)	0.0054 (3)	0.0011 (3)
Cl2	0.0381 (3)	0.0426 (3)	0.0431 (3)	0.00585 (18)	0.00755 (18)	−0.00786 (17)
Cl3	0.0605 (3)	0.0296 (2)	0.0590 (3)	0.0028 (2)	0.0003 (2)	0.00449 (19)
N1	0.0381 (19)	0.042 (2)	0.0400 (18)	−0.0041 (15)	0.0046 (14)	0.0012 (14)
C1	0.040 (2)	0.040 (2)	0.041 (2)	−0.0041 (17)	0.0006 (17)	−0.0010 (16)
C2	0.047 (3)	0.068 (4)	0.072 (4)	−0.014 (3)	0.005 (2)	0.005 (3)
C3	0.046 (3)	0.120 (7)	0.098 (5)	0.005 (4)	0.001 (3)	−0.006 (5)
C4	0.084 (5)	0.103 (6)	0.082 (5)	0.047 (5)	−0.013 (4)	−0.011 (4)
C5	0.091 (5)	0.064 (4)	0.089 (5)	0.025 (4)	−0.003 (4)	−0.008 (4)
C6	0.065 (4)	0.040 (3)	0.071 (3)	−0.004 (2)	−0.004 (3)	0.005 (2)
C7	0.082 (4)	0.038 (3)	0.090 (5)	−0.001 (3)	0.007 (3)	−0.002 (3)
C8	0.046 (3)	0.093 (5)	0.050 (3)	0.001 (3)	0.017 (2)	−0.001 (3)
C9	0.051 (3)	0.085 (4)	0.048 (3)	0.002 (3)	−0.008 (2)	0.001 (3)

Cd1—Br1	2.5332 (8)	C3—H3	0.93
Cd1—Br3	2.5361 (6)	C4—C5	1.39
Cd1—Br2	2.5782 (5)	C4—H4	0.93
Cd1—Cl1i	2.7178 (8)	C5—C6	1.39
Cd1—Br1i	2.7178 (8)	C5—H5	0.93
Cd1—Br2ii	3.1795 (5)	C6—H6	0.93
Br1—Cd1ii	2.7178 (8)	C7—H7A	0.96
N1—C1	1.483 (4)	C7—H7B	0.96
N1—C7	1.499 (6)	C7—H7C	0.96
N1—C8	1.507 (5)	C8—H8A	0.96
N1—C9	1.513 (5)	C8—H8B	0.96
C1—C2	1.39	C8—H8C	0.96
C1—C6	1.39	C9—H9A	0.96
C2—C3	1.39	C9—H9B	0.96
C2—H2	0.93	C9—H9C	0.96
C3—C4	1.39
Br1—Cd1—Br3	117.92 (3)	C4—C3—H3	120.0
Br1—Cd1—Br2	120.74 (3)	C2—C3—H3	120.0
Br3—Cd1—Br2	120.79 (2)	C3—C4—C5	120.0
Br1—Cd1—Cl1i	89.70 (2)	C3—C4—H4	120.0
Br3—Cd1—Cl1i	98.00 (2)	C5—C4—H4	120.0
Br2—Cd1—Cl1i	89.78 (2)	C6—C5—C4	120.0
Br1—Cd1—Br1i	89.70 (2)	C6—C5—H5	120.0
Br3—Cd1—Br1i	98.00 (2)	C4—C5—H5	120.0
Br2—Cd1—Br1i	89.78 (2)	C5—C6—C1	120.0
Cl1i—Cd1—Br1i	0.00 (4)	C5—C6—H6	120.0
Br1—Cd1—Br2ii	80.904 (19)	C1—C6—H6	120.0
Br3—Cd1—Br2ii	91.835 (17)	N1—C7—H7A	109.5
Br2—Cd1—Br2ii	89.796 (16)	N1—C7—H7B	109.5
Cl1i—Cd1—Br2ii	168.79 (2)	H7A—C7—H7B	109.5
Br1i—Cd1—Br2ii	168.79 (2)	N1—C7—H7C	109.5
Cd1—Br1—Cd1ii	97.81 (3)	H7A—C7—H7C	109.5
C1—N1—C7	112.1 (4)	H7B—C7—H7C	109.5
C1—N1—C8	109.0 (4)	N1—C8—H8A	109.5
C7—N1—C8	109.1 (5)	N1—C8—H8B	109.5
C1—N1—C9	109.5 (4)	H8A—C8—H8B	109.5
C7—N1—C9	107.6 (4)	N1—C8—H8C	109.5
C8—N1—C9	109.4 (4)	H8A—C8—H8C	109.5
C2—C1—C6	120.0	H8B—C8—H8C	109.5
C2—C1—N1	121.3 (3)	N1—C9—H9A	109.5
C6—C1—N1	118.7 (3)	N1—C9—H9B	109.5
C3—C2—C1	120.0	H9A—C9—H9B	109.5
C3—C2—H2	120.0	N1—C9—H9C	109.5
C1—C2—H2	120.0	H9A—C9—H9C	109.5
C4—C3—C2	120.0	H9B—C9—H9C	109.5
Br3—Cd1—Br1—Cd1ii	103.65 (3)	C9—N1—C1—C2	−117.8 (4)
Br2—Cd1—Br1—Cd1ii	−67.89 (3)	C7—N1—C1—C6	−179.0 (4)
Cl1i—Cd1—Br1—Cd1ii	−157.45 (4)	C8—N1—C1—C6	−58.1 (4)
Br1i—Cd1—Br1—Cd1ii	−157.45 (4)	C9—N1—C1—C6	61.6 (4)
Br2ii—Cd1—Br1—Cd1ii	16.407 (19)	N1—C1—C2—C3	179.4 (4)
C7—N1—C1—C2	1.6 (5)	N1—C1—C6—C5	−179.5 (3)
C8—N1—C1—C2	122.5 (4)