Crystallography Open Database

Information card for entry 4317395

Preview

Coordinates	4317395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H180 K4 N17 O30 Pb9 W2
Calculated formula	C87 H180 K4 N17 O30 Pb9 W2
SMILES	[Pb]123[Pb]456[Pb]781[Pb]192[Pb]234[Pb]345[Pb]567[Pb]681[Pb]923[W]456(C#[O])(C#[O])C#[O].[W]1(C#[O])(C#[O])(C#[O])([NH2]CCN)[NH2]CC[NH2]1.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]7CC[O]6CC9.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]7CC[O]6CC9.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]7CC[O]6CC9.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]7CC[O]6CC9.NCCN.NCCN.NCCN
Title of publication	Syntheses, Crystal Structures, and Density Functional Theory Calculations of the closo-[1-M(CO)3(η4-E9)]4- (E = Sn, Pb; M = Mo, W) Cluster Anions and Solution NMR Spectroscopic Characterization of [1-M(CO)3(η4-Sn9)]4- (M = Cr, Mo, W)
Authors of publication	Janette Campbell; Hélène P. A. Mercier; Holger Franke; David P. Santry; David A. Dixon; Gary J. Schrobilgen
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	86 - 107
a	16.283 ± 0.004 Å
b	17.094 ± 0.003 Å
c	24.872 ± 0.006 Å
α	71.62 ± 0.02°
β	82.91 ± 0.02°
γ	81.35 ± 0.02°
Cell volume	6474 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0696
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for all reflections	0.1312
Weighted residual factors for significantly intense reflections	0.1227
Goodness-of-fit parameter for all reflections	1.006
Goodness-of-fit parameter for significantly intense reflections	1.096
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
179253 (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 4/31/73.	4317395.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4317395.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317395.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317395.cif
11874	2011-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4317395 via cif-deposit CGI script.	4317395.cif