#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/29/2102965.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102965
loop_
_publ_author_name
'Podsiadło, Marcin'
'Katrusiak, Andrzej'
_publ_section_title
;
 Isobaric and isochoric freezing of CH₂BrCl and isostructural
 relations between CH₂Cl₂, CH₂Br₂ and CH₂BrCl
;
_journal_coeditor_code           AV5094
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              903
_journal_page_last               911
_journal_paper_doi               10.1107/S0108768107044618
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C1 H2 Br1 Cl1'
_chemical_formula_sum            'C H2 Br Cl'
_chemical_formula_weight         129.39
_chemical_melting_point          185
_chemical_name_common            bromochloromethane
_chemical_name_systematic
;
bromochloromethane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.874(2)
_cell_length_b                   4.4224(9)
_cell_length_c                   14.582(3)
_cell_measurement_reflns_used    1948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      3.01
_cell_volume                     709.8(3)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'X-seed 2.0'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3122
_diffrn_reflns_theta_full        29.66
_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.050
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Correction for absorption was made using XEMP (SHELXTL,
 Sheldrick (1990)).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.719
_refine_ls_extinction_coef       0.0023(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         923
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0553P)²+4.5134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                784
_reflns_number_total             923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av5094.cif
_cod_data_source_block           cbm_100K
_cod_original_cell_volume        709.8(2)
_cod_original_sg_symbol_H-M      'C 2 / c'
_cod_database_code               2102965
_cod_database_fobs_code          2102965
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
Br Br1 0.08668(3) 0.67376(15) 0.13130(5) 0.0279(3) Uani d PD 0.475(3)
Cl Cl1 0.08668(3) 0.67376(15) 0.13130(5) 0.0279(3) Uani d P 0.525(3)
Br Br2 0.34594(3) 0.65355(15) 0.13301(5) 0.0279(3) Uani d PD 0.525(3)
Cl Cl2 0.34594(3) 0.65355(15) 0.13301(5) 0.0279(3) Uani d P 0.475(3)
C C1 0.2026(4) 0.43547(16) 0.10799(15) 0.0295(11) Uani d D 1
H H1 0.17142(11) 0.3738(7) 0.0391(2) 0.035 Uiso d D 1
H H2 0.22127(11) 0.26233(19) 0.1520(2) 0.035 Uiso d D 1
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
Br1 0.0256(5) 0.0271(4) 0.0337(5) -0.0027(3) 0.0141(3) -0.0051(3)
Cl1 0.0256(5) 0.0271(4) 0.0337(5) -0.0027(3) 0.0141(3) -0.0051(3)
Br2 0.0215(4) 0.0282(4) 0.0329(5) 0.0008(2) 0.0089(3) 0.0019(3)
Cl2 0.0215(4) 0.0282(4) 0.0329(5) 0.0008(2) 0.0089(3) 0.0019(3)
C1 0.030(3) 0.018(2) 0.036(3) 0.0000(19) 0.007(2) -0.005(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl1 C1 Br1 0.00(4)
Cl1 C1 Cl2 110.70(6)
Br1 C1 Cl2 110.70(6)
Cl1 C1 Br2 110.70(6)
Br1 C1 Br2 110.70(6)
Cl2 C1 Br2 0.00(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br1 C1 1.863(4)
Cl1 C1 1.863(4)
Br2 C1 1.870(4)
Cl2 C1 1.870(4)
