Crystallography Open Database

Information card for entry 2105638

Preview

Coordinates	2105638.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Formula	Cl2 H8 Ni O4
Calculated formula	Cl2 H8 Ni O4
Title of publication	Charge density in NiCl~2~.4H~2~O at 295 and 30K
Authors of publication	Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.
Journal of publication	Acta Crystallographica Section B
Year of publication	1999
Journal volume	55
Journal issue	6
Pages of publication	830 - 840
a	5.968 ± 0.002 Å
b	9.283 ± 0.003 Å
c	10.897 ± 0.003 Å
α	90°
β	100.08 ± 0.02°
γ	90°
Cell volume	594.4 ± 0.3 Å³
Cell temperature	30 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.126
Weighted residual factors for significantly intense reflections	0.142
Goodness-of-fit parameter for all reflections included in the refinement	2.99
Diffraction radiation probe	neutron
Diffraction radiation wavelength	0.8405 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2105638.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2105638.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.	2105638.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 {}'	2105638.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	2105638.cif
90938	2013-11-21	cif/ Adding structures of 2105635, 2105636, 2105637, 2105638 via cif-deposit CGI script.	2105638.cif