data_2100014
_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  3.9840(10)
_cell_length_b  7.863(2)
_cell_length_c  9.357(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  293.12(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_cell_measurement_pressure  1.33(5)E6
_exptl_crystal_density_diffrn  1.920
_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 0.1889(4) 0.14840(17) 0.1165(2) 0.0499(16) Uani d . 1 . . Cl
  C1 0.0000 0.0223(8) 0.2500 0.037(4) Uani d S 1 . . C
  H1 0.184(19) -0.061(11) 0.275(18) 0.09(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 0.0594(12) 0.0515(11) 0.039(5) -0.0122(4) -0.0052(6) 0.0038(8)
  C1 0.050(3) 0.040(3) 0.020(14) 0.000 0.002(3) 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 . 1.765(4) ?
  C1 H1 . 1.01(10) ?