#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/36/4343669.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_4343669
loop_
_publ_author_name
'Kendall, D.S.'
'Lipscomb, W.N.'
_publ_section_title
;
 Crystal and molecular structure of ammonia-isothiocyanoborane, N H3 B H2
 N C S
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2920
_journal_page_last               2922
_journal_volume                  12
_journal_year                    1973
_chemical_formula_sum            'C H5 B N2 S'
_chemical_name_systematic        'N H3 B H2 N C S'
_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                   9.25
_cell_length_b                   6.781
_cell_length_c                   7.152
_cell_volume                     448.604
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Kendall_INOCAJ_1973_616.cif
_cod_data_source_block           C1H5B1N2S1
_cod_original_cell_volume        448.6039
_cod_original_formula_sum        'C1 H5 B1 N2 S1'
_cod_database_code               4343669
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
N1 N-3 0.3504 0.25 0.5264 1 0.0
H2 H+1 0.274 0.25 0.992 1 0.0
H1 H-1 0.166 0.388 0.669 1 0.0
C1 C+4 0.4387 0.25 0.4157 1 0.0
S1 S-2 0.5668 0.25 0.2598 1 0.0
B1 B+3 0.2365 0.25 0.6823 1 0.0
N2 N-3 0.3247 0.25 0.8713 1 0.0
H3 H+1 0.391 0.354 0.879 1 0.0
