Crystallography Open Database

Information card for entry 4109068

Preview

Coordinates	4109068.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	iPr-[H12]
Formula	C54 H138 P6 Rh6
Calculated formula	C54 H138 P6 Rh6
SMILES	C(C)(C)[P](C(C)C)(C(C)C)[Rh]1234567[H][Rh]89%10%11%127([H][Rh]7%13%146%12([H][Rh]6%12%155%13([H][Rh]54%10%12([H]1)([H][Rh]%11%14%155([H]7)([H]8)([H]6)[P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)[H]9)([H]2)[P](C(C)C)(C(C)C)C(C)C)([H]3)[P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C
Title of publication	Sequential Reduction of High Hydride Count Octahedral Rhodium Clusters [Rh6(PR3)6H12][BArF4]2: Redox-Switchable Hydrogen Storage
Authors of publication	Simon K. Brayshaw; Andrew Harrison; J. Scott McIndoe; Frank Marken; Paul R. Raithby; John E. Warren; Andrew S. Weller
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1793 - 1804
a	13.4673 ± 0.0005 Å
b	13.4673 ± 0.0005 Å
c	33.922 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	5328.1 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0185
Residual factor for significantly intense reflections	0.0179
Weighted residual factors for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.0459
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.846 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178836 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90.	4109068.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.	4109068.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109068.cif
57820	2012-05-22	cif/ Adding structures of 4109068 via cif-deposit CGI script.	4109068.cif