1,5-Bis(3-bromothien-2-yl)-3-(2,3,5-trichlorophenyl)pentane-1,5-dione
Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Bindya, S; Narayana, B.; Acta Crystallographica Section E 63 (2007) o3330–o3330; doi:10.1107/S1600536807030589

data_2214402
_publ_section_title
;
 1,5-Bis(3-bromothien-2-yl)-3-(2,3,5-trichlorophenyl)pentane-1,5-dione
;
_journal_coeditor_code           TK2165
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3330
_journal_page_last               o3330
_journal_paper_doi               10.1107/S1600536807030589
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H11 Br2 Cl3 O2 S2'
_chemical_formula_moiety         'C19 H11 Br2 Cl3 O2 S2'
_chemical_formula_sum            'C19 H11 Br2 Cl3 O2 S2'
_chemical_formula_weight         601.57
_chemical_name_systematic
;
1,5-Bis(3-bromothien-2-yl)-3-(2,3,5-trichlorophenyl)pentane-1,5-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.9820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1380(7)
_cell_length_b                   16.0009(11)
_cell_length_c                   14.2139(10)
_cell_measurement_reflns_used    8105
_cell_measurement_temperature    103
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.6
_cell_volume                     2078.0(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker APEX2 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.049
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23415
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         30.8
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0.01
_exptl_absorpt_coefficient_mu    4.502
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.0251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.068
_refine_ls_wR_factor_ref         0.073
_reflns_number_gt                4876
_reflns_number_total             6056
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2165.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214402
_cod_database_fobs_code          2214402