Crystallography Open Database

Information card for entry 4320275

4320274 << 4320275 >> 4320276

Preview

Coordinates	4320275.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H90 Cl8 N2 O12 W6
Calculated formula	C44 H90 Cl8 N2 O12 W6
SMILES	[W]1234567([W]89%10%11%12%13([W]%14%15%16%171([W]1%18%19%208([W]8%212%14([W]391([Cl]4%10)([Cl]%198)([Cl]7%21)([Cl]%13%20)OC(=O)C)([Cl]6%16)([Cl]%17%18)OC(=O)C)([Cl]%12%15)OC(=O)C)([Cl]5%11)OC(=O)C)OC(=O)C)OC(=O)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Preparation and Substitution Chemistry of [Bu4N]2[W6Cl8(p-OSO2C6H4CH3)6]. A Useful Precursor for Pseudohalide, Acetate, and Organometallic Complexes Containing the {W6Cl8}4+ Core
Authors of publication	Charles S. Weinert; Nicholas Prokopuk; Stephanie M. Arendt; Charlotte L. Stern; Duward F. Shriver
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	5162 - 5168
a	10.4369 ± 0.0013 Å
b	14.182 ± 0.002 Å
c	21.891 ± 0.003 Å
α	90°
β	94.22 ± 0.002°
γ	90°
Cell volume	3231.4 ± 0.8 Å³
Cell temperature	153.2 K
Ambient diffraction temperature	153.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0484
Weighted residual factors for all reflections	0.065
Goodness-of-fit parameter for all reflections	1.188
Goodness-of-fit parameter for all reflections included in the refinement	1.33
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
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.	4320275.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 {}'	4320275.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320275.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320275.cif
17179	2011-04-05	../uploads/cif-deposit/cod/cif Adding structures of 4320275 via cif-deposit CGI script.	4320275.cif