Literature DB >> 21587405

Poly[dichloridobis[μ-1-(4-pyridyl-meth-yl)-1,2,4-triazole]cadmium(II)].

Jian Wang¹, Zhu-Lai Li, Xiu-Zhi Xu, Wen-Jin Yan, Hui-Li Chi.

Abstract

In the title coordination polymer, [CdCl(2)(C(8)H(8)N(4))(2)](n), the Cd(II) atom, lying on an inversion center, is coordinated by two Cl atoms and two triazole N atoms and two pyridyl N atoms from four 1-(4-pyridyl-meth-yl)-1,2,4-triazole (pmta) ligands in a distorted trans-CdCl(2)N(4) octa-hedral arrangement. The bridg-ing pmta ligands, with a dihedral angle between the triazole and pyridyl rings of 71.86 (8)°, link the Cd atoms into a 4(4) sheet parallel to (02). π-π inter-actions between the triazole rings [centroid-centroid distance = 3.428 (2) Å] connect the sheets.

Entities: CellLine Chemical Disease Species

Year: 2010 PMID： 21587405 PMCID： PMC2983120 DOI： 10.1107/S1600536810036251

Source DB: PubMed Journal: Acta Crystallogr Sect E Struct Rep Online ISSN： 1600-5368

Related literature

For our previous studies on the design and synthesis of some unsymmetric flexible ligands, see: Huang et al. (2006 ▶); Liu et al. (2005 ▶). For related structures, see: Li et al. (2009 ▶); Wang et al. (2008 ▶).

Experimental

Crystal data

[CdCl2(C8H8N4)2] M = 503.67 Monoclinic, a = 7.5795 (5) Å b = 16.9491 (10) Å c = 8.2215 (5) Å β = 113.325 (3)° V = 969.86 (10) Å3 Z = 2 Mo Kα radiation μ = 1.42 mm−1 T = 293 K 0.20 × 0.18 × 0.04 mm

Data collection

Rigaku Mercury CCD diffractometer Absorption correction: multi-scan (CrystalClear; Rigaku, 2007 ▶) T min = 0.841, T max = 1.000 6994 measured reflections 2214 independent reflections 2079 reflections with I > 2σ(I) R int = 0.016

Refinement

R[F 2 > 2σ(F 2)] = 0.022 wR(F 2) = 0.048 S = 1.01 2214 reflections 124 parameters H-atom parameters constrained Δρmax = 0.78 e Å−3 Δρmin = −0.23 e Å−3 Data collection: CrystalClear (Rigaku, 2007 ▶); 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 ▶) and DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: SHELXTL. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810036251/hy2349sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536810036251/hy2349Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[CdCl₂(C₈H₈N₄)₂]	F(000) = 500
M_r = 503.67	D_x = 1.725 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2546 reflections
a = 7.5795 (5) Å	θ = 2.7–27.5°
b = 16.9491 (10) Å	µ = 1.42 mm⁻¹
c = 8.2215 (5) Å	T = 293 K
β = 113.325 (3)°	Prism, colorless
V = 969.86 (10) Å³	0.20 × 0.18 × 0.04 mm
Z = 2

Rigaku Mercury CCD diffractometer	2214 independent reflections
Radiation source: fine-focus sealed tube	2079 reflections with I > 2σ(I)
graphite	R_int = 0.016
ω scans	θ_max = 27.5°, θ_min = 3.0°
Absorption correction: multi-scan (CrystalClear; Rigaku, 2007)	h = −9→9
T_min = 0.841, T_max = 1.000	k = −15→22
6994 measured reflections	l = −9→10

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)] = 0.022	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.048	H-atom parameters constrained
S = 1.00	w = 1/[σ²(F_o²) + (0.016P)² + 0.9435P] where P = (F_o² + 2F_c²)/3
2214 reflections	(Δ/σ)_max < 0.001
124 parameters	Δρ_max = 0.78 e Å⁻³
0 restraints	Δρ_min = −0.23 e Å⁻³

	x	y	z	U_iso*/U_eq
Cd1	0.0000	0.5000	0.0000	0.02465 (6)
Cl1	0.18617 (7)	0.53526 (3)	−0.19411 (7)	0.03766 (12)
N2	0.4333 (3)	0.60582 (12)	0.5065 (2)	0.0416 (4)
C2	0.4379 (3)	0.56302 (12)	0.2553 (3)	0.0309 (4)
H2	0.4822	0.5515	0.1674	0.037*
C3	0.7421 (3)	0.62024 (12)	0.4780 (3)	0.0387 (5)
H3A	0.8033	0.5921	0.4116	0.046*
H3B	0.8016	0.6027	0.6000	0.046*
C4	0.7814 (3)	0.70736 (11)	0.4718 (3)	0.0315 (4)
C5	0.6464 (3)	0.76634 (13)	0.4358 (3)	0.0404 (5)
H5	0.5187	0.7540	0.4106	0.048*
C6	0.7022 (3)	0.84449 (12)	0.4373 (3)	0.0385 (5)
H6	0.6094	0.8836	0.4141	0.046*
C7	1.0109 (3)	0.80837 (14)	0.5028 (4)	0.0501 (6)
H7	1.1368	0.8221	0.5239	0.060*
C8	0.9684 (3)	0.72969 (13)	0.5070 (4)	0.0496 (6)
H8	1.0646	0.6919	0.5332	0.060*
N3	0.2643 (2)	0.54659 (10)	0.2469 (2)	0.0306 (4)
C1	0.2694 (3)	0.57354 (12)	0.4037 (3)	0.0356 (4)
H1	0.1653	0.5695	0.4360	0.043*
N1	0.5399 (2)	0.59858 (9)	0.4081 (2)	0.0309 (4)
N4	0.8817 (3)	0.86600 (10)	0.4702 (2)	0.0351 (4)

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.02100 (10)	0.02176 (10)	0.03014 (10)	0.00065 (7)	0.00902 (7)	−0.00232 (7)
Cl1	0.0338 (3)	0.0460 (3)	0.0388 (3)	0.0022 (2)	0.0204 (2)	0.0020 (2)
N2	0.0476 (11)	0.0420 (11)	0.0385 (10)	−0.0133 (9)	0.0205 (9)	−0.0113 (8)
C2	0.0264 (9)	0.0316 (10)	0.0330 (10)	−0.0031 (8)	0.0097 (8)	−0.0057 (8)
C3	0.0261 (10)	0.0265 (10)	0.0511 (13)	−0.0061 (8)	0.0022 (9)	−0.0011 (9)
C4	0.0307 (10)	0.0257 (9)	0.0331 (10)	−0.0049 (8)	0.0073 (8)	−0.0019 (8)
C5	0.0274 (10)	0.0317 (11)	0.0579 (14)	−0.0051 (8)	0.0125 (10)	0.0022 (10)
C6	0.0320 (11)	0.0276 (10)	0.0534 (13)	0.0007 (8)	0.0141 (10)	0.0039 (9)
C7	0.0315 (11)	0.0284 (11)	0.094 (2)	−0.0065 (9)	0.0285 (12)	−0.0064 (12)
C8	0.0338 (12)	0.0250 (11)	0.0862 (19)	−0.0009 (9)	0.0197 (12)	−0.0064 (11)
N3	0.0246 (8)	0.0318 (9)	0.0334 (8)	−0.0030 (7)	0.0095 (7)	−0.0038 (7)
C1	0.0390 (11)	0.0336 (11)	0.0387 (11)	−0.0064 (9)	0.0202 (9)	−0.0052 (9)
N1	0.0283 (8)	0.0235 (8)	0.0365 (9)	−0.0051 (6)	0.0082 (7)	−0.0010 (7)
N4	0.0345 (9)	0.0246 (8)	0.0479 (10)	−0.0036 (7)	0.0180 (8)	−0.0005 (7)

Cd1—N3	2.3531 (16)	C4—C8	1.383 (3)
Cd1—N4ⁱ	2.4183 (16)	C5—C6	1.389 (3)
Cd1—Cl1	2.5842 (5)	C5—H5	0.9300
N2—C1	1.313 (3)	C6—N4	1.329 (3)
N2—N1	1.357 (3)	C6—H6	0.9300
C2—N3	1.320 (2)	C7—N4	1.333 (3)
C2—N1	1.330 (2)	C7—C8	1.375 (3)
C2—H2	0.9300	C7—H7	0.9300
C3—N1	1.454 (2)	C8—H8	0.9300
C3—C4	1.511 (3)	N3—C1	1.353 (3)
C3—H3A	0.9700	C1—H1	0.9300
C3—H3B	0.9700	N4—Cd1ⁱⁱ	2.4183 (16)
C4—C5	1.376 (3)

N3ⁱⁱⁱ—Cd1—N3	180.0	C5—C4—C3	125.27 (19)
N3ⁱⁱⁱ—Cd1—N4ⁱ	85.82 (6)	C8—C4—C3	117.38 (19)
N3—Cd1—N4ⁱ	94.18 (6)	C4—C5—C6	119.5 (2)
N3ⁱⁱⁱ—Cd1—N4^iv	94.18 (6)	C4—C5—H5	120.2
N3—Cd1—N4^iv	85.82 (6)	C6—C5—H5	120.2
N4ⁱ—Cd1—N4^iv	180.00 (10)	N4—C6—C5	123.2 (2)
N3ⁱⁱⁱ—Cd1—Cl1	91.79 (4)	N4—C6—H6	118.4
N3—Cd1—Cl1	88.21 (4)	C5—C6—H6	118.4
N4ⁱ—Cd1—Cl1	90.49 (5)	N4—C7—C8	123.7 (2)
N4^iv—Cd1—Cl1	89.51 (5)	N4—C7—H7	118.1
N3ⁱⁱⁱ—Cd1—Cl1ⁱⁱⁱ	88.21 (4)	C8—C7—H7	118.1
N3—Cd1—Cl1ⁱⁱⁱ	91.79 (4)	C7—C8—C4	119.4 (2)
N4ⁱ—Cd1—Cl1ⁱⁱⁱ	89.51 (5)	C7—C8—H8	120.3
N4^iv—Cd1—Cl1ⁱⁱⁱ	90.49 (5)	C4—C8—H8	120.3
Cl1—Cd1—Cl1ⁱⁱⁱ	180.0	C2—N3—C1	103.13 (16)
C1—N2—N1	102.33 (17)	C2—N3—Cd1	127.31 (13)
N3—C2—N1	109.85 (18)	C1—N3—Cd1	128.94 (14)
N3—C2—H2	125.1	N2—C1—N3	114.62 (19)
N1—C2—H2	125.1	N2—C1—H1	122.7
N1—C3—C4	115.10 (17)	N3—C1—H1	122.7
N1—C3—H3A	108.5	C2—N1—N2	110.07 (17)
C4—C3—H3A	108.5	C2—N1—C3	127.96 (19)
N1—C3—H3B	108.5	N2—N1—C3	121.64 (18)
C4—C3—H3B	108.5	C6—N4—C7	116.82 (18)
H3A—C3—H3B	107.5	C6—N4—Cd1ⁱⁱ	125.95 (14)
C5—C4—C8	117.34 (19)	C7—N4—Cd1ⁱⁱ	117.03 (14)

Table 1

Selected bond lengths (Å)

Cd1—N3	2.3531 (16)
Cd1—N4ⁱ	2.4183 (16)
Cd1—Cl1	2.5842 (5)

Symmetry code: (i) .

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