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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/03/14/4031406.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4031406
loop_
_publ_author_name
'Brauer, D.J.'
'Buerger, H.'
'Pawelke, G.'
_publ_section_title
;
 Vibrational spectra and normal coordinate analysis of C F3 compounds
 XXXIV. The bis(trifluoromethyl)difluoroborate anion. X-Ray structure of
 Cs (C F3)2 B F2)
;
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              305
_journal_page_last               317
_journal_volume                  192
_journal_year                    1980
_chemical_formula_sum            'C2 B Cs F8'
_chemical_name_systematic        'Cs ((C F3)2 B F2)'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.5
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.958
_cell_length_b                   7.628
_cell_length_c                   8.2997
_cell_volume                     370.885
_citation_journal_id_ASTM        JORCAI
_cod_data_source_file            Brauer_JORCAI_1980_603.cif
_cod_data_source_block           C2B1Cs1F8
_cod_original_cell_volume        370.8853
_cod_original_formula_sum        'C2 B1 Cs1 F8'
_cod_database_code               4031406
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
F2 F-1 0.304 0.3913 0.7722 1 0.0
B1 B+3 0.6832 0.25 0.7928 1 0.0
Cs1 Cs+1 0.01987 0.25 0.22237 1 0.0
F1 F-1 0.4277 0.25 0.9962 1 0.0
F3 F-1 0.4923 0.25 0.4913 1 0.0
F4 F-1 0.8058 0.3886 0.5511 1 0.0
F5 F-1 0.7945 0.3976 0.8666 1 0.0
C2 C+2 0.6867 0.25 0.5966 1 0.0
C1 C+2 0.4312 0.25 0.835 1 0.0
