Crystallography Open Database

Information card for entry 4323801

Preview

Coordinates	4323801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H56 Cu N S Si4 Ti
Calculated formula	C35 H56 Cu N S Si4 Ti
SMILES	[Cu]123([C]([Si](C)(C)C)#[C]2[Ti]456789%10%11([C]3#[C]1[Si](C)(C)C)([c]1([cH]5[cH]6[cH]7[cH]81)[Si](C)(C)C)[c]1([cH]9[cH]%10[cH]%11[cH]41)[Si](C)(C)C)Sc1c(cccc1)CN(C)C
Title of publication	Monomeric Bis(η2-alkyne)copper(I) and -silver(I) Halides, Pseudohalides, and Arenethiolates
Authors of publication	Maurits D. Janssen; Mathias Herres; Laszló Zsolnai; Anthony L. Spek; David M. Grove; Heinrich Lang; Gerard van Koten
Journal of publication	Inorganic Chemistry
Year of publication	1996
Journal volume	35
Pages of publication	2476 - 2483
a	11.277 ± 0.003 Å
b	12.991 ± 0.006 Å
c	15.39 ± 0.006 Å
α	65.17 ± 0.04°
β	78.91 ± 0.03°
γ	84.78 ± 0.03°
Cell volume	2007.9 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1342
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for all reflections	0.2698
Weighted residual factors for significantly intense reflections	0.2091
Goodness-of-fit parameter for all reflections	1.074
Goodness-of-fit parameter for significantly intense reflections	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179341 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/38.	4323801.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.	4323801.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323801.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323801.cif
24050	2011-08-12	../uploads/cif-deposit/cod/cif Adding structures of 4323801 via cif-deposit CGI script.	4323801.cif