Crystallography Open Database

Information card for entry 4320977

4320976 << 4320977 >> 4320978

Preview

Coordinates	4320977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8.57 H17.14 Cl2.57 N4.28 O7.71 Ru0.86
Calculated formula	C8.57143 H17.1429 Cl2.57143 N4.28571 O7.71429 Ru0.857143
Title of publication	A Controlled NO-Releasing Compound: Synthesis, Molecular Structure, Spectroscopy, Electrochemistry, and Chemical Reactivity of R,R,S,S-trans-[RuCl(NO)(cyclam)]2+ (1,4,8,11-tetraazacyclotetradecane)
Authors of publication	D. R. Lang; J. A. Davis; L. G. F. Lopes; A. A. Ferro; L. C. G. Vasconcellos; D. W. Franco; E. Tfouni; A. Wieraszko; M. J. Clarke
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2294 - 2300
a	7.665 Å
b	24.7244 ± 0.0001 Å
c	16.2871 ± 0.0002 Å
α	90°
β	95.255 ± 0.001°
γ	90°
Cell volume	3073.64 ± 0.04 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.0705
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for all reflections	0.1518
Weighted residual factors for significantly intense reflections	0.1468
Goodness-of-fit parameter for all reflections	1.211
Goodness-of-fit parameter for significantly intense reflections	1.218
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179312 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/09.	4320977.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4320977.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320977.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320977.cif
18301	2011-04-28	../uploads/cif-deposit/cod/cif Adding structures of 4320977 via cif-deposit CGI script.	4320977.cif