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#$Date: 2015-10-09 18:24:42 +0300 (Fri, 09 Oct 2015) $
#$Revision: 162396 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/15/4031583.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_4031583
loop_
_publ_author_name
'McPhail, A.T.'
'McFadden, D.L.'
_publ_section_title
;
 X-ray crystal structure characterization of cyclo(hexacyanoborane), (B H2
 C N)6
;
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry 
(1972-)
;
_journal_page_first              1784
_journal_page_last               1786
_journal_volume                  1975
_journal_year                    1975
_chemical_formula_sum            'C6 H12 B6 N6'
_chemical_name_systematic        '(B H2 C N)6'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.2
_cell_angle_beta                 93.9
_cell_angle_gamma                70.5
_cell_formula_units_Z            1
_cell_length_a                   10.04
_cell_length_b                   8.78
_cell_length_c                   4.9
_cell_volume                     381.577
_citation_journal_id_ASTM        JCDTBI
_cod_data_source_file            McPhail_JCDTBI_1975_1587.cif
_cod_data_source_block           C6H12B6N6
_cod_original_cell_volume        381.5765
_cod_database_code               4031583
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
C1 C+2 -0.032 0.287 0.7001 0.5 0.0
N2 N-3 -0.1232 0.3697 0.6056 0.5 0.0
C6 C+2 -0.2069 -0.0548 -0.5993 0.5 0.0
C3 C+2 -0.3076 0.3679 0.2372 0.5 0.0
H4 H-1 -0.327 0.568 0.653 1 0.0
N1 N-3 -0.032 0.287 0.7001 0.5 0.0
H3 H-1 -0.208 0.569 0.376 1 0.0
H6 H-1 -0.448 0.078 -0.115 1 0.0
B1 B+3 0.087 0.1756 0.8396 1 0.0
C2 C+2 -0.1232 0.3697 0.6056 0.5 0.0
B3 B+3 -0.4179 0.1653 -0.1993 1 0.0
H2 H-1 0.039 0.095 0.925 1 0.0
C5 C+2 -0.2947 0.0388 -0.4272 0.5 0.0
N6 N-3 -0.2069 -0.0548 -0.5993 0.5 0.0
N5 N-3 -0.2947 0.0388 -0.4272 0.5 0.0
B2 B+3 -0.2475 0.4891 0.4849 1 0.0
N3 N-3 -0.3076 0.3679 0.2372 0.5 0.0
N4 N-3 -0.3527 0.2811 0.0508 0.5 0.0
C4 C+2 -0.3527 0.2811 0.0508 0.5 0.0
H1 H-1 0.132 0.268 1.021 1 0.0
H5 H-1 -0.492 0.245 -0.324 1 0.0
