Literature DB >> 21203000

catena-Poly[[chloridocobalt(II)]-μ-5-(8-quinolyloxymeth-yl)tetra-zolato-κN,O,N:N].

Abstract

In the title compound, [Co(C(11)H(8)N(5)O)Cl](n), the Co(II) atom is penta-coordinated by one O atom and two N atoms from a 5-(8-quinolyloxymeth-yl)tetra-zolate ligand, one N atom from another symmetry-related ligand, and a Cl atom. The coordination geometry can be described as slightly distorted trigonal-bipyramidal. Adjacent Co atoms are connected by the bridging tetra-zole groups into a chain. The dihedral angle between the quinoline and tetra-zole planes is 21.2 (1)°. The structure involves intra- and inter-chain C-H⋯N hydrogen bonds.

Entities: Chemical Disease Species

Year: 2008 PMID： 21203000 PMCID： PMC2961929 DOI： 10.1107/S1600536808020205

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

Related literature

For related literature, see: Luo & Ye (2008 ▶); Wang et al. (2005 ▶); Wang & Ye (2007 ▶); Xiong et al. (2002 ▶).

Experimental

Crystal data

[Co(C11H8N5O)Cl] M = 320.60 Monoclinic, a = 7.0289 (11) Å b = 8.4331 (11) Å c = 20.220 (4) Å β = 96.757 (10)° V = 1190.2 (3) Å3 Z = 4 Mo Kα radiation μ = 1.66 mm−1 T = 293 (2) K 0.20 × 0.18 × 0.14 mm

Data collection

Rigaku SCXmini CCD area-detector diffractometer Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ▶) T min = 0.701, T max = 0.798 12192 measured reflections 2846 independent reflections 2385 reflections with I > 2σ(I) R int = 0.047

Refinement

R[F 2 > 2σ(F 2)] = 0.040 wR(F 2) = 0.101 S = 1.08 2846 reflections 172 parameters H-atom parameters constrained Δρmax = 0.39 e Å−3 Δρmin = −0.37 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: SHELXTL. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808020205/hy2140sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536808020205/hy2140Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Co(C₁₁H₈N₅O)Cl]	F₀₀₀ = 644
M_r = 320.60	D_x = 1.789 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2846 reflections
a = 7.0289 (11) Å	θ = 2.6–27.9º
b = 8.4331 (11) Å	µ = 1.66 mm⁻¹
c = 20.220 (4) Å	T = 293 (2) K
β = 96.757 (10)º	Prism, purple
V = 1190.2 (3) Å³	0.20 × 0.18 × 0.14 mm
Z = 4

Rigaku SCXmini CCD area-detector diffractometer	2846 independent reflections
Radiation source: fine-focus sealed tube	2385 reflections with I > 2σ(I)
Monochromator: graphite	R_int = 0.047
Detector resolution: 13.6612 pixels mm^-1	θ_max = 27.9º
T = 293(2) K	θ_min = 2.6º
ω scans	h = −9→9
Absorption correction: multi-scan(CrystalClear; Rigaku, 2005)	k = −11→11
T_min = 0.701, T_max = 0.798	l = −26→26
12192 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)] = 0.040	H-atom parameters constrained
wR(F²) = 0.101	w = 1/[σ²(F_o²) + (0.0449P)² + 0.5457P] where P = (F_o² + 2F_c²)/3
S = 1.08	(Δ/σ)_max < 0.001
2846 reflections	Δρ_max = 0.39 e Å⁻³
172 parameters	Δρ_min = −0.37 e Å⁻³
Primary atom site location: structure-invariant direct methods	Extinction correction: none

	x	y	z	U_iso*/U_eq
Co1	0.19156 (5)	0.40223 (4)	0.221382 (16)	0.02932 (13)
C1	0.5028 (3)	0.1574 (3)	0.24542 (12)	0.0287 (5)
C2	0.4852 (4)	0.1332 (4)	0.17171 (13)	0.0380 (6)
H2A	0.6097	0.1391	0.1556	0.046*
H2B	0.4281	0.0310	0.1596	0.046*
C3	0.2568 (4)	0.2342 (3)	0.08430 (11)	0.0279 (5)
C4	0.3194 (4)	0.1528 (4)	0.03257 (13)	0.0376 (6)
H4A	0.4403	0.1065	0.0375	0.045*
C5	0.1997 (4)	0.1392 (4)	−0.02832 (13)	0.0404 (7)
H5A	0.2424	0.0841	−0.0636	0.049*
C6	0.0216 (4)	0.2065 (3)	−0.03590 (13)	0.0369 (6)
H6A	−0.0553	0.1978	−0.0764	0.044*
C7	−0.0466 (4)	0.2890 (3)	0.01735 (12)	0.0303 (5)
C8	−0.2301 (4)	0.3590 (4)	0.01327 (14)	0.0403 (6)
H8A	−0.3132	0.3524	−0.0260	0.048*
C9	−0.2846 (4)	0.4360 (4)	0.06704 (15)	0.0454 (7)
H9A	−0.4052	0.4825	0.0647	0.054*
C10	−0.1581 (4)	0.4453 (4)	0.12616 (14)	0.0375 (6)
H10A	−0.1980	0.4984	0.1624	0.045*
C11	0.0727 (3)	0.3037 (3)	0.07850 (11)	0.0253 (5)
N1	0.6256 (3)	0.0865 (3)	0.29043 (10)	0.0303 (5)
N2	0.5887 (3)	0.1467 (3)	0.34993 (10)	0.0362 (5)
N3	0.4486 (3)	0.2482 (3)	0.34007 (11)	0.0359 (5)
N4	0.3906 (3)	0.2574 (3)	0.27357 (10)	0.0309 (5)
N5	0.0151 (3)	0.3818 (2)	0.13259 (10)	0.0272 (4)
Cl1	−0.00233 (11)	0.49197 (11)	0.29524 (4)	0.0531 (2)
O1	0.3637 (3)	0.2596 (2)	0.14477 (8)	0.0324 (4)

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.0282 (2)	0.0378 (2)	0.02076 (19)	0.00290 (14)	−0.00200 (13)	−0.00415 (14)
C1	0.0287 (12)	0.0331 (13)	0.0232 (12)	0.0014 (10)	−0.0014 (9)	0.0009 (10)
C2	0.0440 (16)	0.0439 (16)	0.0246 (13)	0.0178 (12)	−0.0024 (11)	0.0015 (12)
C3	0.0333 (13)	0.0308 (12)	0.0183 (11)	0.0017 (10)	−0.0019 (9)	0.0010 (10)
C4	0.0387 (15)	0.0451 (15)	0.0286 (13)	0.0113 (12)	0.0018 (11)	−0.0043 (12)
C5	0.0511 (17)	0.0481 (16)	0.0221 (13)	0.0060 (13)	0.0041 (11)	−0.0077 (12)
C6	0.0450 (15)	0.0441 (16)	0.0197 (12)	0.0004 (12)	−0.0036 (11)	−0.0027 (11)
C7	0.0346 (13)	0.0333 (13)	0.0217 (12)	−0.0004 (10)	−0.0026 (10)	0.0012 (10)
C8	0.0356 (15)	0.0532 (17)	0.0287 (14)	0.0039 (12)	−0.0099 (11)	−0.0020 (13)
C9	0.0330 (14)	0.063 (2)	0.0376 (16)	0.0142 (13)	−0.0065 (12)	−0.0070 (14)
C10	0.0343 (14)	0.0457 (16)	0.0312 (14)	0.0101 (12)	−0.0011 (11)	−0.0056 (12)
C11	0.0283 (12)	0.0278 (12)	0.0189 (11)	−0.0020 (9)	−0.0010 (9)	0.0001 (9)
N1	0.0345 (11)	0.0343 (11)	0.0204 (10)	−0.0012 (9)	−0.0031 (8)	0.0026 (8)
N2	0.0473 (14)	0.0382 (12)	0.0214 (11)	−0.0021 (10)	−0.0027 (9)	0.0010 (9)
N3	0.0448 (13)	0.0405 (13)	0.0216 (10)	−0.0018 (10)	0.0005 (9)	0.0005 (9)
N4	0.0357 (12)	0.0329 (11)	0.0235 (10)	−0.0008 (9)	0.0012 (9)	−0.0010 (9)
N5	0.0286 (10)	0.0318 (11)	0.0205 (10)	0.0008 (8)	−0.0008 (8)	−0.0019 (8)
Cl1	0.0478 (4)	0.0800 (6)	0.0326 (4)	0.0160 (4)	0.0090 (3)	−0.0097 (4)
O1	0.0347 (10)	0.0374 (10)	0.0227 (9)	0.0098 (7)	−0.0072 (7)	−0.0021 (8)

Co1—N1ⁱ	2.049 (2)	C5—H5A	0.9300
Co1—N4	2.053 (2)	C6—C7	1.413 (4)
Co1—N5	2.066 (2)	C6—H6A	0.9300
Co1—Cl1	2.2670 (8)	C7—C8	1.412 (4)
Co1—O1	2.3979 (18)	C7—C11	1.415 (3)
C1—N1	1.321 (3)	C8—C9	1.360 (4)
C1—N4	1.327 (3)	C8—H8A	0.9300
C1—C2	1.495 (3)	C9—C10	1.406 (4)
C2—O1	1.433 (3)	C9—H9A	0.9300
C2—H2A	0.9700	C10—N5	1.322 (3)
C2—H2B	0.9700	C10—H10A	0.9300
C3—C4	1.366 (3)	C11—N5	1.378 (3)
C3—O1	1.375 (3)	N1—N2	1.359 (3)
C3—C11	1.413 (3)	N1—Co1ⁱⁱ	2.049 (2)
C4—C5	1.412 (4)	N2—N3	1.302 (3)
C4—H4A	0.9300	N3—N4	1.361 (3)
C5—C6	1.366 (4)

N1ⁱ—Co1—N4	96.46 (9)	C7—C6—H6A	119.7
N1ⁱ—Co1—N5	106.43 (8)	C8—C7—C6	123.4 (2)
N4—Co1—N5	134.43 (8)	C8—C7—C11	117.3 (2)
N1ⁱ—Co1—Cl1	104.93 (7)	C6—C7—C11	119.3 (2)
N4—Co1—Cl1	106.62 (7)	C9—C8—C7	119.6 (2)
N5—Co1—Cl1	104.74 (6)	C9—C8—H8A	120.2
N1ⁱ—Co1—O1	86.22 (8)	C7—C8—H8A	120.2
N4—Co1—O1	70.65 (7)	C8—C9—C10	119.8 (3)
N5—Co1—O1	72.16 (7)	C8—C9—H9A	120.1
Cl1—Co1—O1	168.82 (6)	C10—C9—H9A	120.1
N1—C1—N4	111.4 (2)	N5—C10—C9	123.0 (3)
N1—C1—C2	126.6 (2)	N5—C10—H10A	118.5
N4—C1—C2	122.1 (2)	C9—C10—H10A	118.5
O1—C2—C1	104.7 (2)	N5—C11—C3	119.0 (2)
O1—C2—H2A	110.8	N5—C11—C7	122.4 (2)
C1—C2—H2A	110.8	C3—C11—C7	118.6 (2)
O1—C2—H2B	110.8	C1—N1—N2	105.3 (2)
C1—C2—H2B	110.8	C1—N1—Co1ⁱⁱ	129.11 (17)
H2A—C2—H2B	108.9	N2—N1—Co1ⁱⁱ	125.07 (16)
C4—C3—O1	124.6 (2)	N3—N2—N1	109.3 (2)
C4—C3—C11	121.3 (2)	N2—N3—N4	108.8 (2)
O1—C3—C11	114.1 (2)	C1—N4—N3	105.3 (2)
C3—C4—C5	119.7 (3)	C1—N4—Co1	124.09 (17)
C3—C4—H4A	120.1	N3—N4—Co1	130.42 (17)
C5—C4—H4A	120.1	C10—N5—C11	117.9 (2)
C6—C5—C4	120.6 (2)	C10—N5—Co1	120.22 (17)
C6—C5—H5A	119.7	C11—N5—Co1	121.84 (16)
C4—C5—H5A	119.7	C3—O1—C2	117.5 (2)
C5—C6—C7	120.5 (2)	C3—O1—Co1	112.87 (14)
C5—C6—H6A	119.7	C2—O1—Co1	116.81 (15)

D—H···A	D—H	H···A	D···A	D—H···A
C2—H2B···N3ⁱⁱ	0.97	2.54	3.292 (4)	135
C8—H8A···N2ⁱⁱⁱ	0.93	2.52	3.398 (4)	157

Co1—N1ⁱ	2.049 (2)
Co1—N4	2.053 (2)
Co1—N5	2.066 (2)
Co1—Cl1	2.2670 (8)
Co1—O1	2.3979 (18)

N1ⁱ—Co1—N4	96.46 (9)
N1ⁱ—Co1—N5	106.43 (8)
N4—Co1—N5	134.43 (8)
N1ⁱ—Co1—Cl1	104.93 (7)
N4—Co1—Cl1	106.62 (7)
N5—Co1—Cl1	104.74 (6)
N1ⁱ—Co1—O1	86.22 (8)
N4—Co1—O1	70.65 (7)
N5—Co1—O1	72.16 (7)
Cl1—Co1—O1	168.82 (6)

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C2—H2B⋯N3ⁱⁱ	0.97	2.54	3.292 (4)	135
C8—H8A⋯N2ⁱⁱⁱ	0.93	2.52	3.398 (4)	157

Symmetry codes: (ii) ; (iii) .

4 in total

1. Novel, acentric metal-organic coordination polymers from hydrothermal reactions involving in situ ligand synthesis.

Authors: Ren-Gen Xiong; Xiang Xue; Hong Zhao; Xiao-Zeng You; Brendan F Abrahams; Ziling Xue
Journal: Angew Chem Int Ed Engl Date: 2002-10-18 Impact factor: 15.336

2. A short history of SHELX.

Authors: George M Sheldrick
Journal: Acta Crystallogr A Date: 2007-12-21 Impact factor: 2.290

3. Syntheses, crystal structures, and luminescent properties of three novel zinc coordination polymers with tetrazolyl ligands.

Authors: Xi-Sen Wang; Yun-Zhi Tang; Xue-Feng Huang; Zhi-Rong Qu; Chi-Ming Che; Philip Wai Hong Chan; Ren-Gen Xiong
Journal: Inorg Chem Date: 2005-07-25 Impact factor: 5.165

4. 1,3,5-Tris(2H-tetra-zol-5-ylmeth-oxy)-benzene.

Authors: Hui-Zhou Luo; Heng-Yun Ye
Journal: Acta Crystallogr Sect E Struct Rep Online Date: 2007-12-06

4 in total

1 in total

1. Poly[(μ(2)-azido-κN:N)[μ(2)-5-(8-quinolyl-oxy-methyl)tetra-zolato-κN,O,N:N]zinc(II)].

Authors: Hong-Ling Cai
Journal: Acta Crystallogr Sect E Struct Rep Online Date: 2009-05-14

1 in total