#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013049.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_2013049
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o672
_journal_page_last  o674
_publ_section_title
;
Neutron powder-profile study of chlorofluoromethane
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Binbrek, Omar S.'
  'Torrie, Bruce H.'
  'Swainson, Ian P.'
_chemical_name_common  'HCFC 31'
_chemical_formula_moiety  'C H2 Cl F'
_chemical_formula_sum  'C H2 Cl F'
_chemical_formula_structural  'C H2 Cl F'
_chemical_formula_iupac  'C H2 Cl F'
_chemical_formula_weight  68.48
_chemical_melting_point  140.2
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 x,y,z
  2 -x,y+1/2,-z
loop_
_cell_length_a  6.7676(6)
_cell_length_b  4.1477(3)
_cell_length_c  5.0206(5)
_cell_angle_alpha  90
_cell_angle_beta  108.205(7)
_cell_angle_gamma  90
_cell_volume  133.88(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  30
_exptl_crystal_density_diffrn  1.699
_diffrn_ambient_temperature  295
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
  C1 0.1916(12) -0.1398(13) 0.3506(17) 0.0082(15) Uiso 1.0
  H2 0.150(3) -0.3911(19) 0.292(3) 0.020(4) Uiso 1.0
  H3 0.265(2) -0.106(2) 0.572(3) 0.028(4) Uiso 1.0
  Cl4 0.3661(7) -0.0061(11) 0.1699(10) 0.0077(11) Uiso 1.0
  F5 0.0140(12) 0.0425(17) 0.2628(17) 0.014(2) Uiso 1.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 H2 . 1.095(13) yes
  C1 H3 . 1.078(19) yes
  C1 Cl4 . 1.787(9) yes
  C1 F5 . 1.371(10) yes
  Cl4 Cl4 2_645 3.526(8) yes
  Cl4 Cl4 2_655 3.526(8) yes