The crystal structure of 1-bromo-4-iodo-benzene, C6H4BrI
Hosten, Eric C.; Betz, Richard; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 267–268; doi:10.1515/ncrs-2020-0516

data_8104942
_publ_section_title
;
 The crystal structure of 1-bromo-4-iodo-benzene, C6H4BrI
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              267
_journal_page_last               268
_journal_paper_doi               10.1515/ncrs-2020-0516
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C6 H4 Br I'
_chemical_formula_sum            'C6 H4 Br I'
_chemical_formula_weight         282.90
_chemical_name_common            1-bromo-4-iodo-benzene
_chemical_name_systematic        1-bromo-4-iodo-benzene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXS
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.315(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1704(6)
_cell_length_b                   5.8242(8)
_cell_length_c                   14.929(2)
_cell_measurement_reflns_used    2439
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.75
_cell_volume                     359.66(9)
_computing_cell_refinement       'SAINT [1]'
_computing_data_collection       'APEX2 [1]'
_computing_data_reduction        'SAINT [1]'
_computing_molecular_graphics    'ORTEP3 [3], Mercury [4]'
_computing_publication_material  'SHELXL-97 [2], PLATON [5]'
_computing_structure_refinement  'SHELXL-97 [2]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2943
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.026
_diffrn_reflns_theta_min         2.751
_exptl_absorpt_coefficient_mu    9.899
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3898
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;                                                              
SADABS [6]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.612
_exptl_crystal_description       platelet
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.554
_exptl_crystal_size_mid          0.444
_exptl_crystal_size_min          0.176
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.5448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                741
_reflns_number_total             865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0516_suppl.cif
_cod_data_source_block           g
_cod_original_cell_volume        359.67(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104942
_shelx_estimated_absorpt_t_min   0.043
_shelx_estimated_absorpt_t_max   0.275