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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/40/4124026.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_4124026
loop_
_publ_author_name
'Finze, M.'
'Bernhardt, E.'
'Willner, H.'
'Lehmann, C.W.'
_publ_section_title
;
 Cyano-and isocyanotris(trifluoromethyl)borates: syntheses, spectroscopic
 properties, and solid state structures of K [(C F3)3 B C N] and K [(C
 F3)3 B N C]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10712
_journal_page_last               10722
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C4 B F9 K N'
_chemical_name_systematic        'K (C F3)3 B N C'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6479
_cell_length_b                   10.4721
_cell_length_c                   9.3
_cell_volume                     939.614
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Finze_JACSAT_2005_1019.cif
_cod_data_source_block           C4B1F9K1N1
_cod_original_cell_volume        939.6141
_cod_original_formula_sum        'C4 B1 F9 K1 N1'
_cod_database_code               4124026
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
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 0.20425 -0.01257 -0.04147 1 0.0
C2 C+2 0.16431 -0.123 -0.10577 1 0.0
F3 F-1 0.02464 -0.11384 -0.11972 1 0.0
F4 F-1 0.19542 -0.14822 0.22184 1 0.0
K1 K+1 -0.21881 -0.25 -0.00981 1 0.0
F5 F-1 0.01479 -0.25 0.15029 1 0.0
F1 F-1 0.21483 -0.11548 -0.24175 1 0.0
C1 C+2 0.37981 -0.25 -0.0147 1 0.0
B1 B+3 0.21518 -0.25 -0.02014 1 0.0
C3 C+2 0.15547 -0.25 0.14335 1 0.0
N1 N-3 0.49873 -0.25 -0.01214 1 0.0
