#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100015.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_2100015
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  595
_journal_page_last  600
_publ_section_title
;
In-situ high-pressure crystallization and compression
of halogen contacts in dichloromethane
;
loop_
_publ_author_name
  'Marcin Podsiad{\l}o'
  'Kamil F. Dziubek'
  'Andrzej Katrusiak'
_chemical_name_common  dichloromethane
_chemical_formula_moiety  'C H2 Cl2'
_chemical_formula_sum  'C H2 Cl2'
_chemical_formula_weight  84.93
_chemical_melting_point  176
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z+1/2'
  '-x, y, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z-1/2'
  'x, -y, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  3.9240(10)
_cell_length_b  7.793(2)
_cell_length_c  9.335(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  285.46(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_cell_measurement_pressure  1.63(5)E6
_exptl_crystal_density_diffrn  1.972
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cl1 0.1903(4) 0.14808(17) 0.1156(4) 0.0404(19) Uani d . 1 . . Cl
  C1 0.0000 0.0202(8) 0.2500 0.028(9) Uani d S 1 . . C
  H1 0.181(19) -0.071(9) 0.31(2) 0.08(3) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cl1 0.0467(9) 0.0424(8) 0.032(6) -0.0098(4) -0.0013(11) 0.0025(9)
  C1 0.049(4) 0.029(3) 0.01(3) 0.000 -0.005(7) 0.000
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
  Cl1 C1 . 1.769(4) ?
  C1 H1 . 1.13(12) ?