Crystallography Open Database

Information card for entry 7009394

Preview

Coordinates	7009394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H72 Mo2 N4 O4 P4 Pd4 S8
Calculated formula	C62 H72 Mo2 N4 O4 P4 Pd4 S8
SMILES	C1[P](c2ccccc2)(c2ccccc2)[Pd]234[Mo]56(S2)(S[Pd]26([P](C[P](c6ccccc6)(c6ccccc6)[Pd]672[Mo]28([S]6[Pd]48([P]1(c1ccccc1)c1ccccc1)S2)(S7)[S])(c1ccccc1)c1ccccc1)[S]35)[S].CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O
Title of publication	Syntheses, crystal structures and non-linear optical properties of two novel windmill-shaped clusters: [M2Pd4S8(dppm)2]·4DMF (M = W or Mo)
Authors of publication	Zheng, Hegen; Leung, Wa-Hung; Tan, Weilian; Long, Deliang; Ji, Wei; Chen, Jiutong; Xin, Feibo; Xin, Xinquan
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	13
Pages of publication	2145
a	13.0593 ± 0.0002 Å
b	19.5518 ± 0.0004 Å
c	14.4955 ± 0.0002 Å
α	90°
β	97.108 ± 0.001°
γ	90°
Cell volume	3672.73 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.1277
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for all reflections	0.1778
Weighted residual factors for significantly intense reflections	0.1541
Goodness-of-fit parameter for all reflections	0.939
Goodness-of-fit parameter for significantly intense reflections	1.097
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
179797 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/93.	7009394.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.	7009394.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009394.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009394.cif
31986	2012-01-04	cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0	7009394.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7009394.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7009394.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009394.cif