#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:59:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179043 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300538.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_4300538
loop_
_publ_author_name
'Halfen, Jason'
'Phillips, James'
_publ_section_title
;
Gas-Solid Structure Differences in Haloacetonitrile-BF3...
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051491x
_journal_year                    2006
_chemical_formula_sum            'C2 H2 B F3 I N'
_chemical_formula_weight         234.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.947(2)
_cell_length_b                   8.240(1)
_cell_length_c                   7.671(4)
_cell_measurement_temperature    173(2)
_cell_volume                     594.6(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.622
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300538
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.09320(7) 0.13721(8) 0.78003(9) 0.0281(3) Uani 1 1 d . . .
C1 C 0.3080(10) 0.0234(12) 0.6107(13) 0.019(2) Uani 1 1 d . . .
C2 C 0.3045(11) 0.1045(12) 0.7754(14) 0.025(2) Uani 1 1 d . . .
H2A H 0.3509 0.2118 0.7839 0.029 Uiso 1 1 calc R . .
H2B H 0.3591 0.0401 0.8843 0.029 Uiso 1 1 calc R . .
N1 N 0.3119(8) -0.0367(10) 0.4810(11) 0.0199(17) Uani 1 1 d . . .
B1 B 0.3338(12) -0.1315(14) 0.3037(14) 0.021(2) Uani 1 1 d . . .
F1 F 0.3708(7) -0.0089(8) 0.2067(8) 0.0335(15) Uani 1 1 d . . .
F2 F 0.4377(6) -0.2396(7) 0.3761(8) 0.0307(14) Uani 1 1 d . . .
F3 F 0.2060(7) -0.1980(9) 0.2101(9) 0.0410(17) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C2 2.130(9) . ?
C1 N1 1.124(11) . ?
C1 C2 1.440(13) . ?
N1 B1 1.643(12) . ?
B1 F2 1.341(13) . ?
B1 F3 1.356(13) . ?
B1 F1 1.374(12) . ?
