catena-Poly[tris(2,4,6-trimethyl­anilinium) [(tetrachloridocadmium)-μ-chlorido]]

Rong, T.

doi:10.1107/S1600536811028650

metal-organic compounds

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ISSN: 2056-9890

Volume 67| Part 8| August 2011| Page m1139

doi:10.1107/S1600536811028650

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catena-Poly[tris(2,4,6-trimethylanilinium) [(tetrachloridocadmium)-μ-chlorido]]

Tao Rong ^a ^*

^aOrdered Matter Science Research Center, Southeast University, Nanjing 210096, People's Republic of China
^*Correspondence e-mail: rongtao198806@163.com

(Received 14 July 2011; accepted 17 July 2011; online 23 July 2011)

The asymmetric unit of the title compound, {(C₉H₁₄N)₃[CdCl₅]}_n, comprises three 2,4,6-trimethylaniline dications and one half of the [Cd₂Cl₁₀]⁶⁻ anion. The Cd atoms are each coordinated by six Cl atoms, with octahedra linked by bridging, apical Cl atoms, forming linear chains running parallel to the a axis. The trimethylanilinium cations form stacks between the chains of CdCl₆ octahedra.

Related literature

The title compound was studied as part of our work to obtain potential ferroelectric phase-change materials. For general background to ferroelectric metal-organic frameworks, see: Fu et al. (2009 ); Ye et al. (2006 ); Zhang et al. (2008 , 2010 ).

Experimental

Crystal data

(C₉H₁₄N)₃[CdCl₅]
M_r = 698.29
Orthorhombic, P 2₁ 2₁ 2₁
a = 10.729 (2) Å
b = 16.430 (3) Å
c = 17.996 (4) Å
V = 3172.2 (11) Å³
Z = 4
Mo Kα radiation
μ = 1.13 mm⁻¹
T = 293 K
0.20 × 0.20 × 0.20 mm

Data collection

Rigaku SCXmini diffractometer
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ) T_min = 0.798, T_max = 0.798
33173 measured reflections
7271 independent reflections
6752 reflections with I > 2σ(I)
R_int = 0.046

Refinement

R[F² > 2σ(F²)] = 0.033
wR(F²) = 0.068
S = 1.07
7271 reflections
337 parameters
H-atom parameters constrained
Δρ_max = 0.30 e Å⁻³
Δρ_min = −0.53 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N2—H2C⋯Cl3	0.89	2.26	3.129 (3)	166
N3—H3B⋯Cl3	0.89	2.70	3.283 (3)	124
N3—H3B⋯Cl5	0.89	2.62	3.158 (3)	119
N2—H2A⋯Cl6ⁱ	0.89	2.40	3.250 (3)	160
N3—H3A⋯Cl2ⁱⁱ	0.89	2.41	3.264 (3)	160
N1—H1A⋯Cl4ⁱⁱⁱ	0.89	2.43	3.278 (3)	160
N1—H1B⋯Cl3^iv	0.89	2.61	3.285 (3)	134
N1—H1C⋯Cl2^iv	0.89	2.43	3.306 (3)	169
Symmetry codes: (i) $[x-{\script{1\over 2}}, -y+{\script{1\over 2}}, -z+2]$ ; (ii) $[x+{\script{1\over 2}}, -y+{\script{1\over 2}}, -z+2]$ ; (iii) $[x-{\script{1\over 2}}, -y+{\script{3\over 2}}, -z+1]$ ; (iv) x, y+1, z-1.

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: DIAMOND (Brandenburg & Putz, 2005 ); software used to prepare material for publication: SHELXL97.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811028650/jh2312sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536811028650/jh2312Isup2.hkl

checkCIF report

Comment top

The study of ferroelectric materials has received much attention. Some materials have predominantly dielectric-ferroelectric performance. The title compound was studied as part of our work to obtain potential ferroelectric phase-change materials Fu et al.(2009); Ye et al. (2006); Zhang et al. (2008, 2010).

As one part of our continuing studies on dielectric-ferroelectric materials, we synthesized the title compound (C₉H₁₄N)₃.CdCl_5. Unfortunately, the study carried out on the title compound indicated that the permittivity is temperature-independent, suggesting that there may be no dielectric disuniformity between 80 K to 350 K.

Theasymmetric unit of the title compound contains three [C₉H₄₇N]⁺ basic ion and half of the [Cd₂Cl₁₀]^6- complex ionwhich is situated on an inversion centre. The intermolecular hydrogen bonds (N1—H···Cl2, N1—H···Cl3, N1—H···Cl4, N2—H···Cl3, N2—H···Cl6, N3—H···Cl2, N3—H···Cl3 and N3—H···Cl5 link the molecules into a one-dimensional linear structure and stabilize the structure.

Related literature top

The title compound was studied as part of our work to obtain potential ferroelectric phase-change materials. For general background to ferroelectric metal-organic frameworks, see: Fu et al. (2009); Ye et al. (2006); Zhang et al. (2008, 2010).

Experimental top

A solution of chlorhydric acid (10 mmol) was added to a solution of half equimolar amount of 2,4,6-Trimethylaniline inethanol (20 mL), then cadmium chloride(5 mmol) in water (10 mL) was added.Crystals suitable for structure determination were grown by slow evaporation of the mixture at room temperature.

Computing details top

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

Figures top

	Fig. 1. The molecular structure of the title compound, with the atomic numbering scheme. Displacement ellipsoids are drawn at the 30% probability level.[The suffix A denotes the symmetry code: -1/2 + x 0.5 - y 2 - z]
	Fig. 2. A view of the packing of the title compound, stacking along the a axis. Dashed lines indicate hydrogen bonds.

catena-Poly[tris(2,4,6-trimethylanilinium) [(tetrachloridocadmium)-µ-chlorido]] top

Crystal data top

(C₉H₁₄N)₃[CdCl₅]	F(000) = 1432
M_r = 698.29	D_x = 1.462 Mg m⁻³
Orthorhombic, P2₁2₁2₁	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2ab	Cell parameters from 7271 reflections
a = 10.729 (2) Å	θ = 3.1–27.5°
b = 16.430 (3) Å	µ = 1.13 mm⁻¹
c = 17.996 (4) Å	T = 293 K
V = 3172.2 (11) Å³	Prism, colourless
Z = 4	0.20 × 0.20 × 0.20 mm

Data collection top

Rigaku SCXmini diffractometer	7271 independent reflections
Radiation source: fine-focus sealed tube	6752 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.046
Detector resolution: 13.6612 pixels mm^-1	θ_max = 27.5°, θ_min = 3.1°
CCD_Profile_fitting scans	h = −13→13
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005)	k = −21→21
T_min = 0.798, T_max = 0.798	l = −23→23
33173 measured reflections

Refinement top

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)] = 0.033	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.068	H-atom parameters constrained
S = 1.07	w = 1/[σ²(F_o²) + (0.0235P)² + 1.6716P] where P = (F_o² + 2F_c²)/3
7271 reflections	(Δ/σ)_max = 0.006
337 parameters	Δρ_max = 0.30 e Å⁻³
0 restraints	Δρ_min = −0.53 e Å⁻³

Crystal data top

(C₉H₁₄N)₃[CdCl₅]	V = 3172.2 (11) Å³
M_r = 698.29	Z = 4
Orthorhombic, P2₁2₁2₁	Mo Kα radiation
a = 10.729 (2) Å	µ = 1.13 mm⁻¹
b = 16.430 (3) Å	T = 293 K
c = 17.996 (4) Å	0.20 × 0.20 × 0.20 mm

Data collection top

Rigaku SCXmini diffractometer	7271 independent reflections
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005)	6752 reflections with I > 2σ(I)
T_min = 0.798, T_max = 0.798	R_int = 0.046
33173 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.033	0 restraints
wR(F²) = 0.068	H-atom parameters constrained
S = 1.07	Δρ_max = 0.30 e Å⁻³
7271 reflections	Δρ_min = −0.53 e Å⁻³
337 parameters

Special details top

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 (Å²) top

	x	y	z	U_iso*/U_eq
Cd1	0.612594 (19)	0.264994 (14)	1.010000 (11)	0.03061 (6)
Cl2	0.57453 (8)	0.19719 (5)	1.13969 (4)	0.0422 (2)
Cl3	0.59250 (7)	0.12522 (5)	0.93873 (4)	0.03403 (17)
Cl4	0.63550 (8)	0.33959 (5)	0.88122 (5)	0.03973 (19)
Cl5	0.86375 (6)	0.22240 (5)	1.00838 (4)	0.04127 (19)
Cl6	0.67019 (9)	0.39688 (6)	1.07986 (6)	0.0501 (2)
N2	0.3915 (3)	0.19586 (18)	0.83050 (14)	0.0433 (7)
H2A	0.3185	0.1765	0.8460	0.065*
H2B	0.3952	0.2491	0.8394	0.065*
H2C	0.4529	0.1708	0.8546	0.065*
C15	0.4047 (3)	0.1812 (2)	0.74953 (17)	0.0328 (7)
N3	0.8225 (3)	0.19469 (18)	0.83647 (15)	0.0407 (7)
H3A	0.8995	0.2148	0.8355	0.061*
H3B	0.8135	0.1631	0.8763	0.061*
H3C	0.7678	0.2354	0.8385	0.061*
C6	0.3959 (3)	0.97807 (18)	0.08418 (17)	0.0336 (7)
C10	0.3967 (3)	0.24689 (18)	0.70168 (17)	0.0360 (7)
C5	0.3917 (3)	0.96051 (19)	0.15963 (16)	0.0346 (7)
N1	0.3849 (3)	1.06423 (16)	0.06078 (16)	0.0449 (7)
H1A	0.3075	1.0816	0.0690	0.067*
H1B	0.4024	1.0684	0.0126	0.067*
H1C	0.4382	1.0945	0.0867	0.067*
C1	0.4063 (3)	0.9183 (2)	0.03014 (17)	0.0360 (7)
C16	0.3799 (4)	0.3324 (2)	0.7294 (2)	0.0506 (9)
H16A	0.3039	0.3360	0.7574	0.076*
H16B	0.3761	0.3691	0.6879	0.076*
H16C	0.4490	0.3469	0.7607	0.076*
C23	0.7664 (3)	0.1862 (2)	0.7048 (2)	0.0393 (8)
C27	0.7503 (4)	0.2771 (3)	0.7006 (2)	0.0553 (11)
H27A	0.6782	0.2929	0.7286	0.083*
H27B	0.7397	0.2931	0.6496	0.083*
H27C	0.8228	0.3034	0.7207	0.083*
C4	0.4004 (3)	0.8788 (2)	0.18055 (18)	0.0382 (7)
H4	0.3989	0.8657	0.2308	0.046*
C3	0.4112 (3)	0.8174 (2)	0.12931 (19)	0.0378 (8)
C14	0.4213 (3)	0.1022 (2)	0.72525 (18)	0.0344 (7)
C9	0.3765 (4)	1.0260 (2)	0.21723 (19)	0.0460 (9)
H9A	0.4447	1.0637	0.2137	0.069*
H9B	0.3757	1.0019	0.2658	0.069*
H9C	0.2995	1.0543	0.2090	0.069*
C11	0.4044 (3)	0.2298 (2)	0.62569 (18)	0.0445 (8)
H11	0.4005	0.2726	0.5920	0.053*
C7	0.4097 (5)	0.9373 (2)	−0.05204 (19)	0.0522 (10)
H7A	0.4154	0.8875	−0.0798	0.078*
H7B	0.4809	0.9707	−0.0627	0.078*
H7C	0.3351	0.9658	−0.0658	0.078*
C2	0.4145 (3)	0.8384 (2)	0.05417 (19)	0.0414 (8)
H2	0.4225	0.7972	0.0190	0.050*
C21	0.8163 (3)	0.0623 (2)	0.7733 (2)	0.0409 (9)
C22	0.8005 (3)	0.1463 (2)	0.76894 (19)	0.0344 (7)
C19	0.7601 (4)	0.0551 (3)	0.6430 (2)	0.0533 (11)
C12	0.4174 (3)	0.1513 (2)	0.59900 (18)	0.0447 (9)
C13	0.4265 (3)	0.0884 (2)	0.64915 (19)	0.0406 (8)
H13	0.4363	0.0355	0.6317	0.049*
C20	0.7946 (3)	0.0186 (2)	0.7084 (2)	0.0497 (10)
H20	0.8038	−0.0376	0.7093	0.060*
C26	0.8547 (4)	0.0203 (3)	0.8438 (2)	0.0601 (12)
H26A	0.7911	0.0275	0.8808	0.090*
H26B	0.9315	0.0432	0.8614	0.090*
H26C	0.8661	−0.0368	0.8344	0.090*
C17	0.4321 (4)	0.0315 (2)	0.7783 (2)	0.0498 (10)
H17A	0.5117	0.0334	0.8026	0.075*
H17B	0.4246	−0.0186	0.7512	0.075*
H17C	0.3670	0.0348	0.8147	0.075*
C24	0.7476 (3)	0.1390 (3)	0.6415 (2)	0.0498 (10)
H24	0.7262	0.1645	0.5971	0.060*
C8	0.4193 (4)	0.7297 (2)	0.1520 (2)	0.0523 (9)
H8A	0.4091	0.7254	0.2048	0.078*
H8B	0.4992	0.7082	0.1380	0.078*
H8C	0.3548	0.6993	0.1276	0.078*
C25	0.7373 (5)	0.0056 (4)	0.5723 (3)	0.0867 (18)
H25A	0.7478	−0.0513	0.5829	0.130*
H25B	0.7957	0.0218	0.5347	0.130*
H25C	0.6540	0.0151	0.5549	0.130*
C18	0.4226 (4)	0.1344 (3)	0.5161 (2)	0.0678 (12)
H18A	0.5070	0.1392	0.4990	0.102*
H18B	0.3711	0.1729	0.4903	0.102*
H18C	0.3928	0.0803	0.5065	0.102*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.02973 (10)	0.03547 (11)	0.02664 (10)	−0.00434 (10)	0.00074 (9)	−0.00228 (9)
Cl2	0.0450 (5)	0.0514 (5)	0.0302 (4)	0.0034 (4)	0.0016 (3)	0.0044 (4)
Cl3	0.0329 (4)	0.0339 (4)	0.0354 (4)	−0.0027 (3)	0.0002 (3)	−0.0018 (3)
Cl4	0.0413 (5)	0.0397 (4)	0.0381 (4)	−0.0007 (4)	0.0021 (4)	0.0066 (3)
Cl5	0.0268 (3)	0.0618 (5)	0.0352 (4)	−0.0017 (3)	−0.0009 (3)	−0.0086 (4)
Cl6	0.0518 (5)	0.0427 (5)	0.0559 (6)	−0.0007 (4)	−0.0048 (4)	−0.0157 (4)
N2	0.0499 (18)	0.0493 (17)	0.0309 (14)	0.0036 (17)	−0.0053 (15)	−0.0059 (12)
C15	0.0273 (17)	0.0417 (18)	0.0293 (16)	−0.0013 (15)	−0.0032 (14)	−0.0004 (13)
N3	0.0399 (17)	0.0464 (17)	0.0359 (16)	−0.0066 (14)	0.0037 (13)	−0.0087 (13)
C6	0.0281 (16)	0.0309 (16)	0.0418 (18)	−0.0012 (15)	0.0027 (15)	0.0076 (13)
C10	0.0297 (15)	0.039 (2)	0.0395 (16)	−0.0038 (16)	−0.0022 (13)	0.0020 (13)
C5	0.0260 (15)	0.0423 (18)	0.0354 (17)	−0.0028 (16)	0.0003 (15)	0.0017 (13)
N1	0.0512 (17)	0.0363 (15)	0.0472 (16)	−0.0002 (16)	0.0082 (17)	0.0031 (12)
C1	0.0361 (18)	0.0374 (17)	0.0344 (17)	−0.0040 (15)	0.0038 (14)	0.0061 (13)
C16	0.057 (2)	0.039 (2)	0.056 (2)	−0.001 (2)	−0.008 (2)	0.0017 (16)
C23	0.0343 (19)	0.046 (2)	0.038 (2)	−0.0010 (16)	0.0051 (15)	−0.0101 (17)
C27	0.067 (3)	0.053 (3)	0.046 (2)	0.004 (2)	0.0077 (19)	0.000 (2)
C4	0.0294 (17)	0.0496 (19)	0.0357 (17)	0.0032 (17)	0.0004 (15)	0.0112 (14)
C3	0.0311 (18)	0.0413 (18)	0.0409 (18)	−0.0002 (15)	0.0032 (15)	0.0119 (15)
C14	0.0295 (17)	0.0386 (18)	0.0352 (17)	0.0010 (14)	−0.0016 (13)	−0.0002 (14)
C9	0.048 (2)	0.051 (2)	0.0391 (19)	0.003 (2)	0.0048 (18)	−0.0005 (16)
C11	0.0442 (19)	0.0531 (19)	0.0362 (17)	−0.006 (2)	0.0026 (15)	0.0109 (17)
C7	0.077 (3)	0.041 (2)	0.039 (2)	−0.002 (2)	0.004 (2)	0.0055 (15)
C2	0.049 (2)	0.0358 (18)	0.0394 (19)	0.0017 (16)	0.0068 (16)	0.0021 (14)
C21	0.0284 (18)	0.041 (2)	0.053 (2)	−0.0032 (16)	0.0099 (16)	−0.0100 (17)
C22	0.0280 (17)	0.0413 (19)	0.0338 (18)	−0.0056 (15)	0.0045 (13)	−0.0151 (15)
C19	0.040 (2)	0.063 (3)	0.057 (3)	0.0045 (19)	0.0001 (18)	−0.031 (2)
C12	0.040 (2)	0.064 (2)	0.0304 (18)	−0.0109 (18)	0.0049 (14)	−0.0071 (16)
C13	0.0375 (19)	0.044 (2)	0.040 (2)	−0.0009 (16)	0.0019 (15)	−0.0092 (16)
C20	0.036 (2)	0.039 (2)	0.075 (3)	−0.0036 (17)	0.0062 (19)	−0.0208 (19)
C26	0.060 (3)	0.049 (2)	0.071 (3)	0.009 (2)	0.005 (2)	0.005 (2)
C17	0.060 (3)	0.044 (2)	0.046 (2)	0.006 (2)	−0.0082 (18)	−0.0009 (17)
C24	0.042 (2)	0.071 (3)	0.037 (2)	0.0054 (19)	−0.0033 (16)	−0.016 (2)
C8	0.060 (2)	0.0436 (19)	0.053 (2)	0.009 (2)	0.0059 (17)	0.0121 (19)
C25	0.079 (4)	0.101 (4)	0.080 (4)	0.014 (3)	−0.017 (3)	−0.060 (3)
C18	0.071 (3)	0.096 (3)	0.036 (2)	−0.015 (3)	0.008 (2)	−0.008 (2)

Geometric parameters (Å, º) top

Cd1—Cl6	2.5803 (10)	C3—C2	1.396 (4)
Cd1—Cl2	2.6182 (9)	C3—C8	1.500 (5)
Cd1—Cl4	2.6331 (10)	C14—C13	1.389 (5)
Cd1—Cl3	2.6393 (9)	C14—C17	1.508 (5)
Cd1—Cl5ⁱ	2.6981 (9)	C9—H9A	0.9600
Cd1—Cl5	2.7841 (9)	C9—H9B	0.9600
Cl5—Cd1ⁱⁱ	2.6981 (9)	C9—H9C	0.9600
N2—C15	1.484 (4)	C11—C12	1.383 (5)
N2—H2A	0.8900	C11—H11	0.9300
N2—H2B	0.8900	C7—H7A	0.9600
N2—H2C	0.8900	C7—H7B	0.9600
C15—C14	1.380 (5)	C7—H7C	0.9600
C15—C10	1.384 (4)	C2—H2	0.9300
N3—C22	1.471 (4)	C21—C20	1.391 (5)
N3—H3A	0.8900	C21—C22	1.393 (5)
N3—H3B	0.8900	C21—C26	1.503 (5)
N3—H3C	0.8900	C19—C20	1.370 (6)
C6—C1	1.387 (4)	C19—C24	1.386 (6)
C6—C5	1.389 (4)	C19—C25	1.530 (5)
C6—N1	1.482 (4)	C12—C13	1.375 (5)
C10—C11	1.398 (4)	C12—C18	1.519 (5)
C10—C16	1.502 (5)	C13—H13	0.9300
C5—C4	1.397 (4)	C20—H20	0.9300
C5—C9	1.503 (5)	C26—H26A	0.9600
N1—H1A	0.8900	C26—H26B	0.9600
N1—H1B	0.8900	C26—H26C	0.9600
N1—H1C	0.8900	C17—H17A	0.9600
C1—C2	1.385 (4)	C17—H17B	0.9600
C1—C7	1.512 (4)	C17—H17C	0.9600
C16—H16A	0.9600	C24—H24	0.9300
C16—H16B	0.9600	C8—H8A	0.9600
C16—H16C	0.9600	C8—H8B	0.9600
C23—C22	1.376 (5)	C8—H8C	0.9600
C23—C24	1.393 (5)	C25—H25A	0.9600
C23—C27	1.506 (5)	C25—H25B	0.9600
C27—H27A	0.9600	C25—H25C	0.9600
C27—H27B	0.9600	C18—H18A	0.9600
C27—H27C	0.9600	C18—H18B	0.9600
C4—C3	1.372 (5)	C18—H18C	0.9600
C4—H4	0.9300

Cl6—Cd1—Cl2	87.73 (3)	C15—C14—C17	122.2 (3)
Cl6—Cd1—Cl4	90.89 (3)	C13—C14—C17	119.7 (3)
Cl2—Cd1—Cl4	175.69 (3)	C5—C9—H9A	109.5
Cl6—Cd1—Cl3	170.78 (3)	C5—C9—H9B	109.5
Cl2—Cd1—Cl3	92.88 (3)	H9A—C9—H9B	109.5
Cl4—Cd1—Cl3	89.14 (3)	C5—C9—H9C	109.5
Cl6—Cd1—Cl5ⁱ	103.43 (3)	H9A—C9—H9C	109.5
Cl2—Cd1—Cl5ⁱ	89.29 (3)	H9B—C9—H9C	109.5
Cl4—Cd1—Cl5ⁱ	87.06 (3)	C12—C11—C10	122.2 (3)
Cl3—Cd1—Cl5ⁱ	85.78 (3)	C12—C11—H11	118.9
Cl6—Cd1—Cl5	89.11 (3)	C10—C11—H11	118.9
Cl2—Cd1—Cl5	93.06 (3)	C1—C7—H7A	109.5
Cl4—Cd1—Cl5	91.00 (3)	C1—C7—H7B	109.5
Cl3—Cd1—Cl5	81.68 (3)	H7A—C7—H7B	109.5
Cl5ⁱ—Cd1—Cl5	167.335 (9)	C1—C7—H7C	109.5
Cd1ⁱⁱ—Cl5—Cd1	159.99 (4)	H7A—C7—H7C	109.5
C15—N2—H2A	109.5	H7B—C7—H7C	109.5
C15—N2—H2B	109.5	C1—C2—C3	122.4 (3)
H2A—N2—H2B	109.5	C1—C2—H2	118.8
C15—N2—H2C	109.5	C3—C2—H2	118.8
H2A—N2—H2C	109.5	C20—C21—C22	116.4 (4)
H2B—N2—H2C	109.5	C20—C21—C26	121.2 (3)
C14—C15—C10	123.0 (3)	C22—C21—C26	122.4 (3)
C14—C15—N2	118.4 (3)	C23—C22—C21	123.4 (3)
C10—C15—N2	118.6 (3)	C23—C22—N3	118.6 (3)
C22—N3—H3A	109.5	C21—C22—N3	118.0 (3)
C22—N3—H3B	109.5	C20—C19—C24	118.6 (4)
H3A—N3—H3B	109.5	C20—C19—C25	121.6 (4)
C22—N3—H3C	109.5	C24—C19—C25	119.8 (5)
H3A—N3—H3C	109.5	C13—C12—C11	118.7 (3)
H3B—N3—H3C	109.5	C13—C12—C18	120.3 (4)
C1—C6—C5	122.8 (3)	C11—C12—C18	121.0 (4)
C1—C6—N1	118.9 (3)	C12—C13—C14	121.4 (3)
C5—C6—N1	118.3 (3)	C12—C13—H13	119.3
C15—C10—C11	116.6 (3)	C14—C13—H13	119.3
C15—C10—C16	122.0 (3)	C19—C20—C21	122.7 (4)
C11—C10—C16	121.3 (3)	C19—C20—H20	118.7
C6—C5—C4	117.4 (3)	C21—C20—H20	118.7
C6—C5—C9	121.9 (3)	C21—C26—H26A	109.5
C4—C5—C9	120.6 (3)	C21—C26—H26B	109.5
C6—N1—H1A	109.5	H26A—C26—H26B	109.5
C6—N1—H1B	109.5	C21—C26—H26C	109.5
H1A—N1—H1B	109.5	H26A—C26—H26C	109.5
C6—N1—H1C	109.5	H26B—C26—H26C	109.5
H1A—N1—H1C	109.5	C14—C17—H17A	109.5
H1B—N1—H1C	109.5	C14—C17—H17B	109.5
C2—C1—C6	117.2 (3)	H17A—C17—H17B	109.5
C2—C1—C7	120.0 (3)	C14—C17—H17C	109.5
C6—C1—C7	122.8 (3)	H17A—C17—H17C	109.5
C10—C16—H16A	109.5	H17B—C17—H17C	109.5
C10—C16—H16B	109.5	C19—C24—C23	121.5 (4)
H16A—C16—H16B	109.5	C19—C24—H24	119.2
C10—C16—H16C	109.5	C23—C24—H24	119.2
H16A—C16—H16C	109.5	C3—C8—H8A	109.5
H16B—C16—H16C	109.5	C3—C8—H8B	109.5
C22—C23—C24	117.4 (4)	H8A—C8—H8B	109.5
C22—C23—C27	123.1 (3)	C3—C8—H8C	109.5
C24—C23—C27	119.6 (4)	H8A—C8—H8C	109.5
C23—C27—H27A	109.5	H8B—C8—H8C	109.5
C23—C27—H27B	109.5	C19—C25—H25A	109.5
H27A—C27—H27B	109.5	C19—C25—H25B	109.5
C23—C27—H27C	109.5	H25A—C25—H25B	109.5
H27A—C27—H27C	109.5	C19—C25—H25C	109.5
H27B—C27—H27C	109.5	H25A—C25—H25C	109.5
C3—C4—C5	122.1 (3)	H25B—C25—H25C	109.5
C3—C4—H4	118.9	C12—C18—H18A	109.5
C5—C4—H4	118.9	C12—C18—H18B	109.5
C4—C3—C2	118.1 (3)	H18A—C18—H18B	109.5
C4—C3—C8	121.9 (3)	C12—C18—H18C	109.5
C2—C3—C8	120.0 (3)	H18A—C18—H18C	109.5
C15—C14—C13	118.1 (3)	H18B—C18—H18C	109.5

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2C···Cl3	0.89	2.26	3.129 (3)	166
N3—H3B···Cl3	0.89	2.70	3.283 (3)	124
N3—H3B···Cl5	0.89	2.62	3.158 (3)	119
N2—H2A···Cl6ⁱ	0.89	2.40	3.250 (3)	160
N3—H3A···Cl2ⁱⁱ	0.89	2.41	3.264 (3)	160
N1—H1A···Cl4ⁱⁱⁱ	0.89	2.43	3.278 (3)	160
N1—H1B···Cl3^iv	0.89	2.61	3.285 (3)	134
N1—H1C···Cl2^iv	0.89	2.43	3.306 (3)	169

Symmetry codes: (i) x−1/2, −y+1/2, −z+2; (ii) x+1/2, −y+1/2, −z+2; (iii) x−1/2, −y+3/2, −z+1; (iv) x, y+1, z−1.

Experimental details

Crystal data
Chemical formula	(C₉H₁₄N)₃[CdCl₅]
M_r	698.29
Crystal system, space group	Orthorhombic, P2₁2₁2₁
Temperature (K)	293
a, b, c (Å)	10.729 (2), 16.430 (3), 17.996 (4)
V (Å³)	3172.2 (11)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	1.13
Crystal size (mm)	0.20 × 0.20 × 0.20

Data collection
Diffractometer	Rigaku SCXmini diffractometer
Absorption correction	Multi-scan (CrystalClear; Rigaku, 2005)
T_min, T_max	0.798, 0.798
No. of measured, independent and observed [I > 2σ(I)] reflections	33173, 7271, 6752
R_int	0.046
(sin θ/λ)_max (Å⁻¹)	0.649

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.033, 0.068, 1.07
No. of reflections	7271
No. of parameters	337
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.30, −0.53

Computer programs: CrystalClear (Rigaku, 2005), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg & Putz, 2005).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2C···Cl3	0.89	2.26	3.129 (3)	166.4
N3—H3B···Cl3	0.89	2.70	3.283 (3)	124.4
N3—H3B···Cl5	0.89	2.62	3.158 (3)	119.4
N2—H2A···Cl6ⁱ	0.89	2.40	3.250 (3)	159.5
N3—H3A···Cl2ⁱⁱ	0.89	2.41	3.264 (3)	160.4
N1—H1A···Cl4ⁱⁱⁱ	0.89	2.43	3.278 (3)	160.3
N1—H1B···Cl3^iv	0.89	2.61	3.285 (3)	133.6
N1—H1C···Cl2^iv	0.89	2.43	3.306 (3)	168.8

Symmetry codes: (i) x−1/2, −y+1/2, −z+2; (ii) x+1/2, −y+1/2, −z+2; (iii) x−1/2, −y+3/2, −z+1; (iv) x, y+1, z−1.

Acknowledgements

The author is grateful to the starter fund of Southeast University for financial support to buy the X-ray diffractometer.

References

Brandenburg, K. & Putz, H. (2005). DIAMOND. Crystal Impact GbR, Bonn, Germany. Google Scholar
Fu, D. W., Ge, J. Z., Dai, J., Ye, H. Y. & Qu, Z. R. (2009). Inorg. Chem. Commun. 12, 994–997. Web of Science CSD CrossRef CAS Google Scholar
Rigaku (2005). CrystalClear. Rigaku Corporation, Tokyo, Japan. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Ye, Q., Song, Y. M., Wang, G. X., Chen, K. & Fu, D. W. (2006). J. Am. Chem. Soc. 128, 6554–6555. Web of Science CSD CrossRef PubMed CAS Google Scholar
Zhang, W., Xiong, R. G. & Huang, S. P. D. (2008). J. Am. Chem. Soc. 130, 10468–10469. Web of Science CSD CrossRef PubMed CAS Google Scholar
Zhang, W., Ye, H. Y., Cai, H. L., Ge, J. Z. & Xiong, R. G. (2010). J. Am. Chem. Soc. 132, 7300–7302. Web of Science CSD CrossRef CAS PubMed Google Scholar

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Volume 67| Part 8| August 2011| Page m1139

doi:10.1107/S1600536811028650

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metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

catena-Poly[tris­(2,4,6-tri­methyl­anilinium) [(tetra­chloridocadmium)-μ-chlorido]]

Related literature

Experimental

Crystal data

Data collection

Refinement

Supporting information

Acknowledgements

References

metal-organic compounds

catena-Poly[tris(2,4,6-trimethylanilinium) [(tetrachloridocadmium)-μ-chlorido]]