[Sulfonylbis(bromomethylene)]dibenzene
Corfield, Peter W. R.; IUCrData 7 (2022) x211351–; doi:10.1107/S2414314621013511

data_1565984
_publ_section_title
;
 [Sulfonylbis(bromomethylene)]dibenzene
;
_journal_coeditor_code           WM4157
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x211351
_journal_paper_doi               10.1107/S2414314621013511
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C14 H12 Br2 O2 S'
_chemical_formula_moiety         'C14 H12 Br2 O2 S'
_chemical_formula_sum            'C14 H12 Br2 O2 S'
_chemical_formula_weight         404.12
_chemical_name_systematic
;
[Sulfonylbis(bromomethylene)]dibenzene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.53(10)
_cell_length_b                   12.81(5)
_cell_length_c                   13.46(7)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.1
_cell_measurement_theta_min      3.1
_cell_volume                     2850(3)
_computing_cell_refinement       '<i>PICK</i> (local program by J. A. Ibers)'
_computing_data_collection       '<i>PICK</i> (local program by J. A. Ibers)'
_computing_data_reduction
'<i>PICKOUT</i> (local program by R. J. Doedens)'
_computing_molecular_graphics
;
ORTEP-III (Burnett & Johnson, 1996) and ORTEP-3 for Windows
(Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution    '<i>FORDAP</i>  (local version)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Picker, punched card control'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1334
_diffrn_reflns_theta_full        20.025
_diffrn_reflns_theta_max         20.025
_diffrn_reflns_theta_min         2.464
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_decay_%        .0(10)
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.829
_exptl_absorpt_correction_T_max  0.226
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
four-dimensional tensor analysis (Parkin <i>et al.</i>,  1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_meas      1.860(10)
_exptl_crystal_density_method    'flotation in CH~3~I/CCl~4~'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.422
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0460
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                1059
_reflns_number_total             1334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4157sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        285E1(3)
_cod_database_code               1565984
_shelx_estimated_absorpt_t_min   0.128
_shelx_estimated_absorpt_t_max   0.204
_shelx_hkl_checksum              56154
_shelx_res_checksum              3357
_cod_database_fobs_code 1565984