#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:01:27 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179609 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/73/4507301.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_4507301
loop_
_publ_author_name
'Negrier, Philippe'
'Tamarit, Josep Ll.'
'Barrio, María'
'Mondieig, Denise'
_publ_section_title
;
 Polymorphism in Halogen-Ethane Derivatives: CCl3--CCl3and ClF2C--CF2Cl
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              782
_journal_paper_doi               10.1021/cg301498f
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C2 Cl2 F4'
_chemical_formula_weight         170.92
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_audit_creation_date             2012-09-18
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.305(4)
_cell_length_b                   10.177(12)
_cell_length_c                   8.714(7)
_cell_measurement_temperature    120
_cell_volume                     559.1(9)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     2.398
_exptl_crystal_density_diffrn    2.030
_cod_data_source_file            cg301498f_si_006.cif
_cod_data_source_block           'global_RietveldNeutrons120K'
_cod_original_sg_symbol_H-M      CMCA
_cod_database_code               4507301
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
x,-y,-z
-x,-y,-z
x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
-x,y,z
x+1/2,y+1/2,z
-x+1/2,-y,z+1/2
-x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,y,-z+1/2
x+1/2,-y,z+1/2
-x+1/2,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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 0.12031 0.00000 0.00000 0.00000 Uiso 0.75
F1 F 0.19745 -0.07790 0.11150 0.00000 Uiso 0.25
F2 F 0.19745 0.12163 0.02305 0.00000 Uiso 0.25
F3 F 0.19745 0.04372 0.13455 0.00000 Uiso 0.25
Cl1 Cl 0.22526 -0.10225 0.14636 0.00000 Uiso 0.13
Cl2 Cl 0.22526 0.15965 0.03025 0.00000 Uiso 0.13
Cl3 Cl 0.22526 0.05739 0.17661 0.00000 Uiso 0.13
C1b C 0.00000 -0.06211 -0.04796 0.00000 Uiso 0.13
F1b F -0.17059 0.06663 0.14052 0.00000 Uiso 0.13
Cl1b Cl 0.00000 -0.20557 0.06758 0.00000 Uiso 0.13
C1c C 0.00000 0.01190 -0.08584 0.00000 Uiso 0.13
F1c F 0.17059 0.04331 0.15246 0.00000 Uiso 0.13
Cl1c Cl 0.00000 -0.18187 0.13072 0.00000 Uiso 0.13
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
F1b C1b 1.345 4 S
F1c C1c 1.345 4 S
Cl3 C1 1.774 . S
F3 C1 1.345 . S
Cl2 C1 1.774 . S
F2 C1 1.345 . S
Cl1 C1 1.774 . S
F1 C1 1.345 . S
C1 F1 1.345 4 S
C1 Cl1 1.774 4 S
C1 F3 1.345 4 S
C1 Cl3 1.774 4 S
C1 F2 1.345 4 S
C1 Cl2 1.774 4 S
C1 C1 1.517 5 S
Cl1b C1b 1.773 . S
C1b C1b 1.516 4 S
C1b F1b 1.345 5 S
C1b F1b 1.345 4 S
C1c C1c 1.516 4 S
C1c Cl1c 1.773 4 S
C1c F1c 1.345 4 S
C1c F1c 1.345 5 S
Cl1c C1c 1.773 4 S
