Crystallography Open Database

Information card for entry 4322690

Preview

Coordinates	4322690.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Me5CpMo)2B5H9Fe(CO)3
Formula	C23 H39 B5 Fe Mo2 O3
Calculated formula	C23 H39 B5 Fe Mo2 O3
SMILES	[Fe]1234([Mo]56789%10%11%12%13([BH]2([H]6)([H]%14)[Mo]%14%15%16%17%18%19%20%211([BH]13[BH]47[BH]8%161[BH]9%17([H]%10)[H]%18)[c]1([c]%19([c]%20([c]%21([c]%151C)C)C)C)C)[c]1([c]%11([c]%12([c]%13([c]15C)C)C)C)C)(C#[O])(C#[O])C#[O]
Title of publication	Cluster Expansion Reactions of Group 6 Metallaboranes. Syntheses, Crystal Structures, and Spectroscopic Characterizations of (CpCr)2B5H9, (CpCr)2B4H8Fe(CO)3, (CpCr)2B4H7Co(CO)3, and (CpMo)2B5H9Fe(CO)3
Authors of publication	Simon Aldridge; Hisako Hashimoto; Kazumori Kawamura; Maoyu Shang; Thomas P. Fehlner
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	928 - 940
a	24.679 ± 0.007 Å
b	25.126 ± 0.002 Å
c	17.958 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	11135 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.039
Weighted residual factors for all reflections	0.1009
Weighted residual factors for significantly intense reflections	0.0994
Goodness-of-fit parameter for all reflections	1.168
Goodness-of-fit parameter for significantly intense reflections	1.173
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
179329 (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 4/32/26.	4322690.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.	4322690.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4322690.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322690.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322690.cif
21576	2011-06-23	../uploads/cif-deposit/cod/cif Adding structures of 4322690 via cif-deposit CGI script.	4322690.cif