#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180352 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202132.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_7202132
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                 114.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.905(3)
_cell_length_b                   4.5730(9)
_cell_length_c                   16.072(3)
_cell_measurement_reflns_used    1280
_cell_measurement_temperature    220.0(1)
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      2.79
_cell_volume                     861.1(4)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_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_pressure         100
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.1755
_diffrn_reflns_av_sigmaI/netI    0.1153
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2792
_diffrn_reflns_theta_full        29.06
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.483
_exptl_absorpt_correction_T_max  0.05
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Correction for absorption was made using XEMP (SHELXTL,
Sheldrick (1990)).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.294
_refine_ls_extinction_coef       0.0045(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1088
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0611P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                818
_reflns_number_total             1088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805065a.txt
_cod_data_source_block           bjm_220K
_cod_original_cell_volume        861.1(3)
_cod_original_sg_symbol_H-M      'C 2 / c'
_cod_database_code               7202132
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 0.09449(3) 0.66904(18) 0.13187(5) 0.0524(4) Uani 0.648(5) 1 d PD . .
Br1 Br 0.09449(3) 0.66904(18) 0.13187(5) 0.0524(4) Uani 0.352(5) 1 d P . .
I2 I 0.35471(3) 0.6451(2) 0.12898(6) 0.0518(5) Uani 0.352(5) 1 d PD . .
Br2 Br 0.35471(3) 0.6451(2) 0.12898(6) 0.0518(5) Uani 0.648(5) 1 d P . .
C1 C 0.2110(8) 0.42786(19) 0.10694(19) 0.052(3) Uani 1 1 d D . .
H1 H 0.17525(16) 0.3501(9) 0.0407(3) 0.062 Uiso 1 1 d D . .
H2 H 0.23045(17) 0.2403(2) 0.1460(3) 0.062 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 0.0415(5) 0.0542(6) 0.0649(7) -0.0088(4) 0.0255(4) -0.0060(3)
Br1 0.0415(5) 0.0542(6) 0.0649(7) -0.0088(4) 0.0255(4) -0.0060(3)
I2 0.0314(5) 0.0562(7) 0.0619(7) -0.0002(4) 0.0138(4) 0.0013(3)
Br2 0.0314(5) 0.0562(7) 0.0619(7) -0.0002(4) 0.0138(4) 0.0013(3)
C1 0.051(6) 0.042(5) 0.060(6) -0.005(5) 0.021(5) 0.001(5)
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(7) . . ?
Br2 C1 I1 113.74(7) . . ?
I2 C1 I1 113.74(7) . . ?
Br2 C1 Br1 113.74(7) . . ?
I2 C1 Br1 113.74(7) . . ?
I1 C1 Br1 0.00(4) . . ?
Br2 C1 H1 109.6(6) . . ?
I2 C1 H1 109.6(6) . . ?
I1 C1 H1 110.0(6) . . ?
Br1 C1 H1 110.0(6) . . ?
Br2 C1 H2 109.6(6) . . ?
I2 C1 H2 109.6(6) . . ?
I1 C1 H2 110.0(6) . . ?
Br1 C1 H2 110.0(6) . . ?
H1 C1 H2 103.4(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 2.036(8) . ?
Br1 C1 2.036(8) . ?
I2 C1 2.000(8) . ?
Br2 C1 2.000(8) . ?
C1 H1 1.0300(3) . ?
C1 H2 1.03000(17) . ?
