Crystallography Open Database

Information card for entry 2105644

Preview

Coordinates	2105644.cif
Original IUCr paper	HTML

Structure parameters

Formula	As O5 Rb Ti
Calculated formula	As O5 Rb Ti
Title of publication	Structure of and electron density in RbTiOAsO~4~ at 9.6K
Authors of publication	Almgren, Jenni; Streltsov, Victor A.; Sobolev, Alexander N.; Figgis, Brian N.; Albertsson, Jörgen
Journal of publication	Acta Crystallographica Section B
Year of publication	1999
Journal volume	55
Journal issue	5
Pages of publication	712 - 720
a	13.261 ± 0.002 Å
b	6.6791 ± 0.0008 Å
c	10.769 ± 0.001 Å
α	90 ± 0.01°
β	90 ± 0.01°
γ	90 ± 0.01°
Cell volume	953.8 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.055
Weighted residual factors for all reflections	0.043
Weighted residual factors for significantly intense reflections	0.042
Goodness-of-fit parameter for all reflections	4.763
Goodness-of-fit parameter for all reflections included in the refinement	4.845
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	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.	2105644.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.	2105644.cif
131841	2015-02-13	cod/ (robertas@burundukas) Removed commas, inserted missing spaces and newlines between values in the loop '_diffrn_standard_refln_index_' (h k l). No more messages from the 'cif_validate' cod-tools validator about this loop. codsql 'select codid, message from validation where message like "%_diffrn_standard_refln_index_%value%" ' \ \| perl -ne '/\d+,/ and print' \ \| awk '{print $1}' \| uniq \| codid2file \ \| xargs perl -0777 -i -pe 's/^loop_\s^_diffrn_standard_refln_index_.?^loop_/ \ $target = $&, \ $target =~ s! (?: (-?\d+) \s* (?:,\s*)? ) ! \ "$1 " !gxeims , \ $target =~ s!((?:-?\d+ ??){3}) ! "$1\n" !geims, \ $target /iems	2105644.cif
90940	2013-11-21	cif/ Adding structures of 2105643, 2105644 via cif-deposit CGI script.	2105644.cif