Crystallography Open Database

Information card for entry 4318709

Preview

Coordinates	4318709.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H61 F2 Ir3 Li N3 O6
Calculated formula	C51 H61 F2 Ir3 Li N3 O6
SMILES	[Ir]123456([O]7c8[n]([Ir]9%10%11%12%13([O]%14c%15[n]([Ir]%16%17%18%19%20([O](c%21[n]2cccc%21O%18)[Li]7%14[F][H]F)[c]2([c]%19([c]%20([c]%16([c]%172C)C)C)C)C)cccc%15O%10)[c]2([c]%11([c]%12([c]%13([c]92C)C)C)C)C)cccc8O1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.c1ccccc1
Title of publication	Stabilization of Molecular LiF and LiFHF inside Metallamacrocyclic Hosts
Authors of publication	Marie-Line Lehaire; Rosario Scopelliti; Kay Severin
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5466 - 5474
a	36.438 ± 0.002 Å
b	15.1 ± 0.003 Å
c	17.742 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	9762 ± 3 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	7
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179267 (current)	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.	4318709.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318709.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318709.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' ) &	4318709.cif
15430	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318709 via cif-deposit CGI script.	4318709.cif