Crystallography Open Database

Information card for entry 4341041

Preview

Coordinates	4341041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B20 Be8 Ca6 F2 Li2 Na8 O48
Calculated formula	B20 Be8 Ca6 F2 Li2 Na8 O48
SMILES	B([O-])([O-])[O-].[Be+2].[F-].[Li+].[Na+].[Be+2].[F-].[Li+].[Na+].[O]1[B]23O[B]4(OB1[O-])O[B]1(O[B]5(O[B]6(O[B](O6)(OB(O2)[O-])OB([O-])O3)OB([O-])O5)OB([O-])O1)OB([O-])O4.[Ca+2].[Ca+2].[Na+].[Ca+2].[Ca+2].[Na+].B([O-])([O-])[O-].B([O-])([O-])[O-].[Na+].[Na+].B([O-])([O-])[O-].B([O-])([O-])[O-].[Be+2].[Na+].[Be+2].[Na+].B([O-])([O-])[O-].[O-]B([O-])O[B]([O-])([O-])[O-].[Be+2].[Be+2].[Ca+2].[Be+2].[Be+2].[Ca+2]
Title of publication	[In Process Citation].
Authors of publication	Luo, Siyang; Yao, Wenjiao; Gong, Pifu; Yao, Jiyong; Lin, Zheshuai; Chen, Chuangtian
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	16
Pages of publication	8197 - 8199
a	9.2851 ± 0.0011 Å
b	9.2851 ± 0.0011 Å
c	38.042 ± 0.008 Å
α	90°
β	90°
γ	120°
Cell volume	2840.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1471
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1.23
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
286259 (current)	2023-09-07	cif/4 Fixing Z values and formulae	4341041.cif
179513	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/10.	4341041.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 {}'	4341041.cif
122746	2014-09-04	cif/ Adding structures of 4341041 via cif-deposit CGI script.	4341041.cif