Crystallography Open Database

Information card for entry 4319703

4319702 << 4319703 >> 4319704

Preview

Coordinates	4319703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H86 K N2 O4 P4 Re2
Calculated formula	C64 H82 K N2 O4 P4 Re2
SMILES	C[P](c1ccccc1)([ReH2]([P](C)(c1ccccc1)c1ccccc1)[ReH2]([P](C)(c1ccccc1)c1ccccc1)[P](C)(c1ccccc1)c1ccccc1)c1ccccc1.[K]12345[O]6CC[O]1CC[NH]2CC[O]3CC[O]4CC[NH]5CC6
Title of publication	[{ReH2(PMePh2)2}2(μ-H)3]-: The First Member of a New Class of Anionic Polyhydride Dimers [Re2H7L4]-
Authors of publication	Justin G. Hinman; Kamaluddin Abdur-Rashid; Alan J. Lough; Robert H. Morris
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2480 - 2481
a	11.0535 ± 0.0002 Å
b	12.1567 ± 0.0001 Å
c	13.2904 ± 0.0003 Å
α	66.782 ± 0.001°
β	74.983 ± 0.001°
γ	83.151 ± 0.001°
Cell volume	1584.9 ± 0.05 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0624
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	4319703.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319703.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319703.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' ) &	4319703.cif
16504	2011-03-24	../uploads/cif-deposit/cod/cif Adding structures of 4319703 via cif-deposit CGI script.	4319703.cif