Crystallography Open Database

Information card for entry 2225896

Preview

Coordinates	2225896.cif
Structure factors	2225896.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[(acetato-κ^2^<i>O</i>,<i>O</i>')(methanol- κ<i>O</i>)cadmium(II)]-μ-[1,2-bis(1<i>H</i>-benzimidazol-2-yl)ethane]- κ^2^<i>N</i>^3^:<i>N</i>^3'^-[(acetato-κ^2^<i>O</i>,<i>O</i>')(methanol- κ<i>O</i>)cadmium(II)]-di-μ-chlorido]
Formula	C22 H28 Cd2 Cl2 N4 O6
Calculated formula	C22 H28 Cd2 Cl2 N4 O6
SMILES	[Cd]12([OH]C)(OC(=[O]2)C)([Cl][Cd]2([Cl]1)(OC(=[O]2)C)([OH]C)[n]1c2ccccc2[nH]c1CCc1nc2ccccc2[nH]1)[n]1c2ccccc2[nH]c1CCc1[n](c2ccccc2[nH]1)[Cd]12([Cl][Cd]3([Cl]2)(OC(=[O]3)C)[OH]C)(OC(=[O]1)C)[OH]C
Title of publication	<i>catena</i>-Poly[[(acetato-κ^2^<i>O</i>,<i>O</i>')(methanol-κ<i>O</i>)cadmium(II)]-μ-[1,2-bis(1<i>H</i>-benzimidazol-2-yl)ethane]-κ^2^<i>N</i>^3^:<i>N</i>^3'^-[(acetato-κ^2^<i>O</i>,<i>O</i>')(methanol-κ<i>O</i>)cadmium(II)]-di-μ-chlorido]
Authors of publication	Yang, Huai-Xia; Zhang, Jun; Ding, Ya-Nan; Meng, Xiang-Ru
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	5
Pages of publication	m578
a	7.3983 ± 0.0015 Å
b	9.6391 ± 0.0019 Å
c	10.228 ± 0.002 Å
α	96.79 ± 0.03°
β	98.15 ± 0.03°
γ	90.45 ± 0.03°
Cell volume	716.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.0572
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181179 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/58.	2225896.cif 2225896.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2225896.cif 2225896.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2225896.cif 2225896.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2225896.cif 2225896.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2225896.cif 2225896.hkl
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2225896.cif 2225896.hkl
1208	2010-06-08	hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition.	2225896.cif 2225896.hkl
1197	2010-06-06	cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory.	2225896.cif