Crystallography Open Database

Information card for entry 4309094

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Coordinates	4309094.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(bpym)[Cu(P(m-tolyl)3)2]2(BF4)2
Chemical name	[(2,2bipyrimidin)dicopper-bis-tri-meta-tolyl) di-tetrafluoroborat
Formula	C92 H90 B2 Cu2 F8 N4 P4
Calculated formula	C92 B2 Cu2 F8 N4 P4
SMILES	[B](F)(F)(F)[F-].c12c3[n]4ccc[n]3[Cu]([n]2ccc[n]1[Cu]4([P](c1cc(ccc1)C)(c1cc(ccc1)C)c1cc(ccc1)C)[P](c1cccc(c1)C)(c1cc(ccc1)C)c1cc(ccc1)C)([P](c1cc(ccc1)C)(c1cc(ccc1)C)c1cc(ccc1)C)[P](c1cccc(c1)C)(c1cc(ccc1)C)c1cc(ccc1)C.[B](F)(F)(F)[F-]
Title of publication	Geometrical and Electronic Structures of Dinuclear Complex Ions {(μ-bpym)[Cu(EAr3)2]2}2+ with Intramolecular "Organic Sandwich" Formation (E = P or As; Ar = Aryl; bpym = 2,2'-Bipyrimidine)
Authors of publication	Monika Sieger; Conny Vogler; Axel Klein; Axel Knödler; Matthias Wanner; Jan Fiedler; Stanislav Záliš; Theo L. Snoeck; Wolfgang Kaim
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	4637 - 4643
a	34.1607 ± 0.0004 Å
b	12.1161 ± 0.0001 Å
c	21.5496 ± 0.0003 Å
α	90°
β	107.859 ± 0.001°
γ	90°
Cell volume	8489.48 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0874
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1997
Weighted residual factors for all reflections included in the refinement	0.2144
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
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.	4309094.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.	4309094.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.	4309094.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309094.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309094.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309094.cif