Crystallography Open Database

Information card for entry 4320704

4320703 << 4320704 >> 4320705

Preview

Coordinates	4320704.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cp*Rh(0.7H~2~O/0.3CH~3~OH)bipy](OTf)~2~.0.7H~2~O
Formula	C22.3 H27 F6 N2 O7.7 Rh S2
Calculated formula	C22.3 H26.1 F6 N2 O7.7 Rh S2
Title of publication	Bioorganometallic Chemistry. 13. Regioselective Reduction of NAD+ Models, 1-Benzylnicotinamde Triflate and β-Nicotinamide Ribose-5'-methyl Phosphate, with in Situ Generated [Cp*Rh(Bpy)H]+: Structure-Activity Relationships, Kinetics, and Mechanistic Aspects in the Formation of the 1,4-NADH Derivatives
Authors of publication	H. Christine Lo; Carmen Leiva; Olivier Buriez; John B. Kerr; Marilyn M. Olmstead; Richard H. Fish
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	6705 - 6716
a	12.411 ± 0.003 Å
b	15.811 ± 0.003 Å
c	14.258 ± 0.003 Å
α	90°
β	97.44 ± 0.03°
γ	90°
Cell volume	2774.3 ± 1.1 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
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	0.0806
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for all reflections	0.1144
Weighted residual factors for significantly intense reflections	0.101
Goodness-of-fit parameter for all reflections	1.042
Goodness-of-fit parameter for significantly intense reflections	1.083
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
179310 (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 4/32/07.	4320704.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.	4320704.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320704.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320704.cif
17900	2011-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4320704 via cif-deposit CGI script.	4320704.cif