Crystallography Open Database

Information card for entry 2231345

Preview

Coordinates	2231345.cif
Structure factors	2231345.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[diiodidocadmium]-μ-[4,4'-(2,3,5,6-tetramethyl- 1,4-phenylene)bis(methylene)]bis(3,5-dimethyl-1<i>H</i>-pyrazole)- κ^2^<i>N</i>^2^:<i>N</i>^2'^]
Formula	C22 H30 Cd I2 N4
Calculated formula	C22 H30 Cd I2 N4
SMILES	I[Cd]([n]1[nH]c(c(c1C)Cc1c(c(C)c(Cc2c([n]([Cd](I)I)[nH]c2C)C)c(c1C)C)C)C)(I)[n]1[nH]c(c(c1C)Cc1c(c(C)c(Cc2c(n[nH]c2C)C)c(c1C)C)C)C
Title of publication	<i>catena</i>-Poly[[diiodidocadmium]-μ-[4,4'-(2,3,5,6-tetramethyl-1,4-phenylene)bis(methylene)]bis(3,5-dimethyl-1<i>H</i>-pyrazole)-κ^2^<i>N</i>^2^:<i>N</i>^2'^]
Authors of publication	Zhou, Yuanyuan; Wang, Zhaoyang; Yang, Guang; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	8
Pages of publication	m1037
a	22.118 ± 0.008 Å
b	6.84 ± 0.002 Å
c	17.057 ± 0.006 Å
α	90°
β	93.407 ± 0.005°
γ	90°
Cell volume	2575.9 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.183
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
181235 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/13.	2231345.cif 2231345.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2231345.cif 2231345.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231345.cif 2231345.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.	2231345.cif 2231345.hkl
27511	2011-10-06	hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals.	2231345.cif 2231345.hkl
27262	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2231345 via cif-deposit CGI script.	2231345.cif