#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180352 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202134.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_7202134
loop_
_publ_author_name
'Podsiadło, Marcin'
'Katrusiak, Andrzej'
_publ_section_title
;
 Isostructural relations in dihalomethanes and disproportionation of
 bromoiodomethane
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1436
_journal_paper_doi               10.1039/b805065a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C1 H2 Br1 I1'
_chemical_formula_sum            'C H2 Br I'
_chemical_formula_weight         220.84
_chemical_melting_point          274
_chemical_name_common            bromoiodomethane
_chemical_name_systematic
;
bromoiodomethane
;
_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                 112.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.649(3)
_cell_length_b                   4.4767(9)
_cell_length_c                   15.425(3)
_cell_measurement_reflns_used    2470
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.70
_cell_measurement_theta_min      3.50
_cell_volume                     804.1(3)
_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    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         540000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.322
_diffrn_measured_fraction_theta_max 0.322
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3147
_diffrn_reflns_theta_full        29.70
_diffrn_reflns_theta_max         29.70
_diffrn_reflns_theta_min         3.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.652
_exptl_absorpt_correction_T_max  0.29
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   analytical
_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    3.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         369
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0376P)²+1.4443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                330
_reflns_number_total             369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805065a.txt
_cod_data_source_block           bjm_0.54GPa
_cod_original_sg_symbol_H-M      'C 2 / c'
_cod_database_code               7202134
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_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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.08799(3) 0.67800(10) 0.12950(8) 0.0525(12) Uani 0.587(4) 1 d PD . .
Br1 Br 0.08799(3) 0.67800(10) 0.12950(8) 0.0525(12) Uani 0.413(4) 1 d P . .
I2 I 0.35414(3) 0.65609(11) 0.13041(9) 0.0529(12) Uani 0.413(4) 1 d PD . .
Br2 Br 0.35414(3) 0.65609(11) 0.13041(9) 0.0529(12) Uani 0.587(4) 1 d P . .
C1 C 0.2082(5) 0.42797(10) 0.1069(2) 0.063(10) Uani 1 1 d D . .
H1 H 0.17715(17) 0.3478(10) 0.0389(3) 0.075 Uiso 1 1 d D . .
H2 H 0.22802(15) 0.24085(19) 0.1491(3) 0.075 Uiso 1 1 d D . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0464(5) 0.0532(4) 0.065(3) -0.0082(4) 0.0298(11) -0.0061(2)
Br1 0.0464(5) 0.0532(4) 0.065(3) -0.0082(4) 0.0298(11) -0.0061(2)
I2 0.0353(5) 0.0572(4) 0.062(4) 0.0009(4) 0.0151(11) 0.0010(2)
Br2 0.0353(5) 0.0572(4) 0.062(4) 0.0009(4) 0.0151(11) 0.0010(2)
C1 0.055(5) 0.040(3) 0.09(3) -0.010(5) 0.029(11) -0.002(3)
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 C1 I2 0.00(8) . . ?
Br2 C1 I1 112.68(6) . . ?
I2 C1 I1 112.68(6) . . ?
Br2 C1 Br1 112.68(6) . . ?
I2 C1 Br1 112.68(6) . . ?
I1 C1 Br1 0.00(6) . . ?
Br2 C1 H1 108.6(4) . . ?
I2 C1 H1 108.6(4) . . ?
I1 C1 H1 110.8(4) . . ?
Br1 C1 H1 110.8(4) . . ?
Br2 C1 H2 108.6(4) . . ?
I2 C1 H2 108.6(4) . . ?
I1 C1 H2 110.8(4) . . ?
Br1 C1 H2 110.8(4) . . ?
H1 C1 H2 105.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C1 2.025(5) . ?
Br1 C1 2.025(5) . ?
I2 C1 2.015(5) . ?
Br2 C1 2.015(5) . ?
C1 H1 1.0300(3) . ?
C1 H2 1.03000(17) . ?
