Crystallography Open Database

Information card for entry 4321178

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Coordinates	4321178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H80 B N4 O8 P4 Re
Calculated formula	C64.364 H78.22 B0.911 Cl0.089 N3.822 O8 P4 Re
Title of publication	Diazo Complexes of Rhenium: Preparations and Crystal Structures of the Bis(dinitrogen), [Re(N2)2{PPh(OEt)2}4][BPh4] and Methyldiazenido [ReCl(CH3N2)(CH3NHNH2){PPh(OEt)2}3][BPh4] Derivatives
Authors of publication	Gabriele Albertin; Stefano Antoniutti; Alessia Bacchi; Emilio Bordignon; Francesca Miani; Giancarlo Pelizzi
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	3283 - 3293
a	23.008 ± 0.005 Å
b	23.367 ± 0.005 Å
c	12.863 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6916 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	54
Hermann-Mauguin space group symbol	P b a a
Hall space group symbol	-P 2a 2b
Residual factor for all reflections	0.1629
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	0.92
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4321178.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.	4321178.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4321178.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321178.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321178.cif
18527	2011-05-01	../uploads/cif-deposit/cod/cif Adding structures of 4321178 via cif-deposit CGI script.	4321178.cif