2,3-Dibromo-1-(3-bromo-2-thienyl)-3-(4-fluorophenyl)propan-1-one
Yathirajan, H. S.; Vijesh, A. M.; Narayana, B.; Sarojini, B. K.; Bolte, Michael; Acta Crystallographica Section E 63 (2007) o2198–o2199; doi:10.1107/S1600536807014493

data_2213081
_publ_section_title
;
 2,3-Dibromo-1-(3-bromo-2-thienyl)-3-(4-fluorophenyl)propan-1-one
;
_journal_coeditor_code           AT2250
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2198
_journal_page_last               o2199
_journal_paper_doi               10.1107/S1600536807014493
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H8 Br3 F O S'
_chemical_formula_moiety         'C13 H8 Br3 F O S'
_chemical_formula_sum            'C13 H8 Br3 F O S'
_chemical_formula_weight         470.98
_chemical_name_systematic
;
2,3-Dibromo-1-(3-bromo-2-thienyl)-3-(4-fluorophenyl)propan-1-one
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.010(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8008(14)
_cell_length_b                   7.5062(8)
_cell_length_c                   16.758(2)
_cell_measurement_reflns_used    4928
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      3.6
_cell_volume                     1440.3(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDSII two-circle'
_diffrn_measurement_method       \w
_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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6024
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.546
_exptl_absorpt_correction_T_max  0.2031
_exptl_absorpt_correction_T_min  0.1880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.737
_refine_diff_density_min         -1.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0871P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                1826
_reflns_number_total             2524
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2250.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213081
_cod_database_fobs_code          2213081