<i>rac</i>-2,2'-(Thiane-2,6-diyl)bis[1-(4-bromophenyl)ethanone]
Liu, Li-Qiang; Yang, Jing-Kui; Acta Crystallographica Section E 67 (2011) o1047–; doi:10.1107/S1600536811011792

data_2230212
_publ_section_title
;
 <i>rac</i>-2,2'-(Thiane-2,6-diyl)bis[1-(4-bromophenyl)ethanone]
;
_journal_coeditor_code           ZS2103
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1047
_journal_paper_doi               10.1107/S1600536811011792
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H20 Br2 O2 S'
_chemical_formula_moiety         'C21 H20 Br2 O2 S'
_chemical_formula_sum            'C21 H20 Br2 O2 S'
_chemical_formula_weight         496.25
_chemical_name_systematic
;
<i>rac</i>-2,2'-(Thiane-2,6-diyl)bis[1-(4-bromophenyl)ethanone]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.14(3)
_cell_angle_beta                 79.45(4)
_cell_angle_gamma                79.52(4)
_cell_formula_units_Z            2
_cell_length_a                   6.484(4)
_cell_length_b                   12.970(5)
_cell_length_c                   13.076(4)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.41
_cell_measurement_theta_min      5.63
_cell_volume                     1014.1(8)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens P4 four-circle diffractometer'
_diffrn_measurement_method       '\w 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4549
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.112
_exptl_absorpt_correction_T_max  0.4585
_exptl_absorpt_correction_T_min  0.3807
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+2.00P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                2220
_reflns_number_total             3548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2103.cif
_cod_data_source_block           I
_cod_original_cell_volume        1014.1(7)
_cod_database_code               2230212
_cod_database_fobs_code          2230212