Crystallography Open Database

Information card for entry 4322232

Preview

Coordinates	4322232.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H12 Cl2 N2 S Se
Calculated formula	C5 H12 Cl2 N2 S Se
SMILES	[Se](Cl)[S]=C(N(C)C)N(C)C.[Cl-]
Title of publication	Syntheses of THF Solutions of SeX2 (X = Cl, Br) and a New Route to Selenium Sulfides SenS8-n (n= 1-5): X-ray Crystal Structures of SeCl2(tht)2 and SeCl2.tmtu
Authors of publication	Arto Maaninen; Tristram Chivers; Masood Parvez; Jarkko Pietikäinen; Risto S. Laitinen
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	4093 - 4097
a	8.473 ± 0.003 Å
b	9.236 ± 0.003 Å
c	7.709 ± 0.004 Å
α	109.9 ± 0.03°
β	92.26 ± 0.04°
γ	107.89 ± 0.03°
Cell volume	532.8 ± 0.4 Å³
Cell temperature	170.2 K
Ambient diffraction temperature	170.2 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	0.0517
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for all reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0484
Goodness-of-fit parameter for all reflections	2.099
Goodness-of-fit parameter for significantly intense reflections	2.099
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
189896 (current)	2017-01-05	cif/4/32/22/ (antanas@echidna.ibt.lt) Changing the values of data items related to the _atom_site_label data item (e. g. _geom_bond_atom_site_label_*) to match the _atom_site_label values in entries 4322226, 4322227, 4322228, 4322229, 4322232.	4322232.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4322232.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.	4322232.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 {}'	4322232.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322232.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322232.cif
20500	2011-06-10	../uploads/cif-deposit/cod/cif Adding structures of 4322232 via cif-deposit CGI script.	4322232.cif