Crystallography Open Database

Information card for entry 2226877

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Structure parameters

Chemical name	Di-μ-chlorido-bis{chlorido[(<i>R</i>)/(<i>S</i>)-1,5-diphenyl-3-(2- pyridyl-κ<i>N</i>)-2-pyrazoline-κ<i>N</i>^2^]zinc(II)}
Formula	C40 H34 Cl4 N6 Zn2
Calculated formula	C40 H34 Cl4 N6 Zn2
SMILES	C12C[C@@H](N([N]=1[Zn]1([Cl][Zn]3([N]4=C(C[C@H](N4c4ccccc4)c4ccccc4)c4cccc[n]34)(Cl)[Cl]1)([n]1c2cccc1)Cl)c1ccccc1)c1ccccc1
Title of publication	Di-μ-chlorido-bis{chlorido[(<i>R</i>)/(<i>S</i>)-1,5-diphenyl-3-(2-pyridyl-κ<i>N</i>)-2-pyrazoline-κ<i>N</i>^2^]zinc(II)}
Authors of publication	Barceló-Oliver, Miquel; Terrón, Angel; García-Raso, Angel; Turel, Iztok; Morell, Marta
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	8
Pages of publication	m899 - m900
a	14.6 ± 0.003 Å
b	8.62 ± 0.0017 Å
c	19.524 ± 0.007 Å
α	90°
β	129.494 ± 0.018°
γ	90°
Cell volume	1896.1 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1085
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
181189 (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 2/22/68.	2226877.cif 2226877.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.	2226877.cif 2226877.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2226877.cif 2226877.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.	2226877.cif 2226877.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2226877.cif 2226877.hkl
1704	2010-11-03	hkl/2/ Adding Fobs files for the recently deposited IUCr data.	2226877.cif 2226877.hkl
1553	2010-10-08	cif/2/ Adding data from Acta-Cryst-E-2010_08/.	2226877.cif