Crystallography Open Database

Information card for entry 4114008

Preview

Coordinates	4114008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H52 B6 F24 N6 O8 Rh2 Se6
Calculated formula	C12 H36 B6 F24 N6 O8 Rh2 Se6
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C1C[NH2][Rh]2345[NH2]CC[Se]3[Se]3CC[NH2][Rh]673([NH2]CC[Se]6[Se]4CC[NH2]5)[NH2]CC[Se]7[Se]12.O.O.O.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O.O.O.O
Title of publication	The First Triple Thiol-thiolate Hydrogen Bond versus Triple Diselenide Bond That Bridges Two Metal Centers
Authors of publication	Takumi Konno; Kazuyuki Haneishi; Masakazu Hirotsu; Tadashi Yamaguchi; Tasuku Ito; Takashi Yoshimura
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	9244 - 9245
a	13.963 ± 0.003 Å
b	10.569 ± 0.002 Å
c	16.508 ± 0.002 Å
α	90°
β	110.74 ± 0.01°
γ	90°
Cell volume	2278.3 ± 0.7 Å³
Cell temperature	293.2 K
Ambient diffraction temperature	293.2 K
Number of distinct elements	8
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.092
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for all reflections	0.1761
Goodness-of-fit parameter for all reflections	1.135
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoK?a
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.	4114008.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.	4114008.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114008.cif
67286	2012-09-20	cif/ Adding structures of 4114008 via cif-deposit CGI script.	4114008.cif