Crystallography Open Database

Information card for entry 4317553

Preview

Coordinates	4317553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H48 F20 N6 O22 Zn7
Calculated formula	C82 H48 F20 N6 O22 Zn7
SMILES	CC#N.c1(c(cccc1F)F)C1[O]2[Zn]3456[O]78[Zn]9([N]#CC)([O]=C(O[Zn]7([O]=C(O4)c4c(F)cccc4F)OC(=[O][Zn]48([O]=C(O9)c7c(F)cccc7F)[O]=1)c1c(F)cccc1F)c1c(F)cccc1F)[O]6C(c1c(F)cccc1F)=[O][Zn]176[O]43[Zn]26([N]#CC)([O]=C(O[Zn]([O]=C(O5)c2c(F)cccc2F)OC(=[O]1)c1c(F)cccc1F)c1c(F)cccc1F)[O]=C(O7)c1c(F)cccc1F.C(#N)C.CC#N.C(#N)C
Title of publication	Solid-State Structures of Zinc(II) Benzoate Complexes. Catalyst Precursors for the Coupling of Carbon Dioxide and Epoxides
Authors of publication	Donald J. Darensbourg; Jacob R. Wildeson; Jason C. Yarbrough
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	973 - 980
a	12.618 ± 0.002 Å
b	14.324 ± 0.002 Å
c	14.933 ± 0.002 Å
α	62.979 ± 0.003°
β	84.892 ± 0.003°
γ	80.076 ± 0.003°
Cell volume	2368.2 ± 0.6 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.2117
Weighted residual factors for all reflections included in the refinement	0.2259
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
179255 (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 4/31/75.	4317553.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317553.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317553.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' ) &	4317553.cif
13828	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317553 via cif-deposit CGI script.	4317553.cif