Crystallography Open Database

Information card for entry 7106205

Preview

Coordinates	7106205.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	(K(2,2,2-crypt))2(Fe(HP7)2)
Chemical name	[K(2,2,2-crypt)]2[Fe(HP7)2]
Formula	C36 H74 Fe K2 N4 O12 P14
Calculated formula	C36 H74 Fe K2 N4 O12 P14
Title of publication	The bis(hydrogenheptaphosphide)iron(II) dianion: a Zintl ion analogue of ferrocene?
Authors of publication	Caroline M. Knapp Joseph S. Large Nicholas H. Rees Jose M. Goicoechea
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	4111
a	10.9876 ± 0.0003 Å
b	12.1241 ± 0.0004 Å
c	12.7331 ± 0.0006 Å
α	66.71 ± 0.001°
β	84.955 ± 0.001°
γ	73.754 ± 0.002°
Cell volume	1495.31 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0757
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7106205.cif
192782	2017-03-02	cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items.	7106205.cif
180166	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/62.	7106205.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 {}'	7106205.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7106205.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106205.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' ) &	7106205.cif
16814	2011-03-28	../uploads/cif-deposit/cod/cif Adding structures of 7106205 via cif-deposit CGI script.	7106205.cif