Crystallography Open Database

Information card for entry 4318795

Preview

Coordinates	4318795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H36 B9 P2 Rh
Calculated formula	C27 H36 B9 P2 Rh
SMILES	[Rh]12345([P](C[P]([BH]([H]5)[H]3)(c3ccccc3)c3ccccc3)(c3ccccc3)c3ccccc3)[BH]356[BH]789[BH]%10%11%12[BH]%1337[CH]%12([BH]37%11[BH]%119%10[BH]158[BH]23%11[H]7)[CH]46%13
Title of publication	Phosphine-Boranes as Bidentate Ligands: Formation of [8,8-η2-{η2-(BH3).dppm}-nido-8,7-RhSB9H10] and [9,9-η2-{η2-(BH3).dppm}-nido-9,7,8-RhC2B8H11] from [8,8-(η2-dppm)-8-(η1-dppm)-nido-8,7-RhSB9H10] and [9,9-(η2-dppm)-9-(η1-dppm)-nido-9,7,8-RhC2B8H11], Respectively
Authors of publication	Oleg Volkov; Ramón Macías; Nigam P. Rath; Lawrence Barton
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5837 - 5843
a	10.8504 ± 0.0009 Å
b	16.1632 ± 0.0014 Å
c	18.1727 ± 0.0015 Å
α	91.269 ± 0.006°
β	91.546 ± 0.006°
γ	106.672 ± 0.006°
Cell volume	3050.5 ± 0.5 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1281
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.1736
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4318795.cif
179267	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/87.	4318795.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 {}'	4318795.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318795.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318795.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4318795.cif
15519	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318795 via cif-deposit CGI script.	4318795.cif