#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/29/2102966.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_2102966
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           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.1126(8)
_cell_length_b                   8.0685(16)
_cell_length_c                   9.755(2)
_cell_measurement_reflns_used    1476
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      5.05
_cell_volume                     323.70(11)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_data_reduction
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_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, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.340
_diffrn_measured_fraction_theta_max 0.340
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and 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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            2144
_diffrn_reflns_theta_full        29.93
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         5.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.211
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 Correction for absorption of the diamond-anvil cell and the sample
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.230
_refine_ls_extinction_coef       0.014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         160
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0295
_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)+(0.0301P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                126
_reflns_number_total             160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av5094.cif
_cod_data_source_block           cbm_1.04GPa
_cod_original_cell_volume        323.69(11)
_cod_database_code               2102966
_cod_database_fobs_code          2102966
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'
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
Cl Cl1 0.19106(12) 0.84807(8) 0.3854(2) 0.059(18) Uani d P 0.50
Br Br1 0.19106(12) 0.84807(8) 0.3854(2) 0.052(7) Uani d PD 0.50
C C1 0.0000 0.97434(8) 0.2500 0.048(10) Uani d SD 1
H H1 -0.158(3) 1.0499(16) 0.2892(2) 0.057 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
Cl1 0.074(7) 0.033(3) 0.07(5) 0.000(3) 0.008(12) -0.005(12)
Br1 0.053(2) 0.063(2) 0.04(2) 0.0197(14) 0.008(4) 0.008(5)
C1 0.066(4) 0.028(3) 0.05(3) 0.000 -0.006(8) 0.000
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Br1 C1 Cl1 3 3 0.00(3)
Br1 C1 Cl1 3 . 112.91(8)
Cl1 C1 Cl1 3 . 112.91(8)
Br1 C1 Br1 3 . 112.91(8)
Cl1 C1 Br1 3 . 112.91(8)
Cl1 C1 Br1 . . 0.00(9)
Br1 C1 H1 3 . 110.1(9)
Cl1 C1 H1 3 . 110.1(9)
Cl1 C1 H1 . . 110.52(11)
Br1 C1 H1 . . 110.52(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cl1 C1 . 1.8436(15)
Br1 C1 . 1.8436(15)
C1 Br1 3 1.8436(15)
C1 Cl1 3 1.8436(15)
C1 H1 . 0.97000(12)
