Crystallography Open Database

Information card for entry 2230270

Preview

Coordinates	2230270.cif
Structure factors	2230270.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Chloridotris(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)- (formato-κ<i>O</i>)copper(II)‒ dichloridobis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)copper(II) (2/1)
Formula	C42 H66 Cl4 Cu3 N16 O4
Calculated formula	C42 H66 Cl4 Cu3 N16 O4
SMILES	c1(C)[n]([nH]c(c1)C)[Cu]([n]1c(cc([nH]1)C)C)([n]1[nH]c(cc1C)C)(OC=O)Cl.[Cu]([n]1[nH]c(cc1C)C)([n]1[nH]c(cc1C)C)(Cl)Cl.c1c(C)[n]([nH]c1C)[Cu]([n]1c(cc([nH]1)C)C)([n]1[nH]c(cc1C)C)(OC=O)Cl
Title of publication	Chloridotris(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(formato-κ<i>O</i>)copper(II)‒dichloridobis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)copper(II) (2/1)
Authors of publication	Davydenko, Yuliya M.; Fritsky, Igor O.; Pavlenko, Vadim O.; Meyer, Franc; Dechert, Sebastian
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	6
Pages of publication	m732 - m733
a	11.4457 ± 0.0003 Å
b	14.472 ± 0.0005 Å
c	17.0313 ± 0.0005 Å
α	90°
β	106.65 ± 0.002°
γ	90°
Cell volume	2702.82 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0468
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
181224 (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 2/23/02.	2230270.cif 2230270.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.	2230270.cif 2230270.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2230270.cif 2230270.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.	2230270.cif 2230270.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2230270.cif 2230270.hkl
22560	2011-07-04	hkl/ Adding Fobs files for the recent IUCr data deposition.	2230270.cif 2230270.hkl
22241	2011-07-04	../uploads/cif-deposit/cod/cif Adding structures of 2230270 via cif-deposit CGI script.	2230270.cif