Crystallography Open Database

Information card for entry 8102684

Preview

Coordinates	8102684.cif

Structure parameters

Chemical name	biaqua(1,10-phenanthroline) (N-tosyl-alaninato)(formate)cobalt(II), Co(C~12~H~8~N~2~)(C~10~H~12~O~4~NS)(CHO~2~)(H~2~O)~2~
Formula	C23 H25 Co N3 O8 S
Calculated formula	C23 H25 Co N3 O8 S
SMILES	[Co]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)C(C)NS(=O)(=O)c1ccc(cc1)C)(OC=O)([OH2])[OH2]
Title of publication	Crystal structure of diaqua(1,10-phenanthroline)-(N-tosylalaninato)-(formato)cobalt(II), Co(H2O)2(C12H8N2)(C10H12O4NS)(CHO2)
Authors of publication	Chun-Hua Zhang; Xiong-Wen Tan; Jin-Sheng Xu; Dai-Zhi Kuang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	2
Pages of publication	321
a	23.944 ± 0.002 Å
b	9.9292 ± 0.0011 Å
c	10.8029 ± 0.0011 Å
α	90°
β	92.75 ± 0.002°
γ	90°
Cell volume	2565.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0841
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.2069
Weighted residual factors for all reflections included in the refinement	0.221
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102684.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102684.cif
13423	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102684 via cif-deposit CGI script.	8102684.cif