Bis(phenylsulfonyl)methane, (PhSO~2~)~2~CH~2~, and Dibromobis(phenylsulfonyl)methane, (PhSO~2~)~2~CBr~2~
Glidewell, C.; Lightfoot, P.; Patterson, I. L. J.; Acta Crystallographica Section C 51 (1995) 1648–1651; doi:10.1107/S0108270195002095

data_2003743
_publ_section_title
;
 Bis(phenylsulfonyl)methane, (PhSO~2~)~2~CH~2~, and
 Dibromobis(phenylsulfonyl)methane, (PhSO~2~)~2~CBr~2~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1648
_journal_page_last               1651
_journal_paper_doi               10.1107/S0108270195002095
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H10 Br2 O4 S2'
_chemical_formula_weight         454.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.72(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.215(1)
_cell_length_b                   10.234(1)
_cell_length_c                   18.589(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      23.5
_cell_volume                     1559.5(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3718
_diffrn_reflns_theta_max         22.70
_diffrn_standards_decay_%        -10.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.491
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_description       block
_exptl_crystal_F_000             888.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       1.34
_refine_ls_extinction_method
'type II, Gaussian, isotropic (Zachariasen, 1967)'
_refine_ls_goodness_of_fit_obs   2.860
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1370
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0290
_refine_ls_shift/esd_max         8.6510
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0300
_reflns_number_observed          1370
_reflns_number_total             1749
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ab1250.cif
_cod_data_source_block           II
_cod_original_cell_volume        1559.6(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13 H10 Br2 O4 S2 '
_cod_database_code               2003743