2,5-Bis(5-bromo-2-thienyl)thiophene
Bader, Mamoun M.; Acta Crystallographica Section E 65 (2009) o2119–; doi:10.1107/S1600536809030864

data_2223164
_publ_section_title
;
 2,5-Bis(5-bromo-2-thienyl)thiophene
;
_journal_coeditor_code           NG2619
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2119
_journal_paper_doi               10.1107/S1600536809030864
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H6 Br2 S3'
_chemical_formula_moiety         'C12 H6 Br2 S3'
_chemical_formula_sum            'C12 H6 Br2 S3'
_chemical_formula_weight         406.17
_chemical_name_common            3157
_chemical_name_systematic
;
2,5-Bis(5-bromo-2-thienyl)thiophene
;
_space_group_IT_number           27
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2c'
_symmetry_space_group_name_H-M   'P c c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6216(16)
_cell_length_b                   30.003(6)
_cell_length_c                   5.8841(13)
_cell_measurement_reflns_used    903
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.463
_cell_measurement_theta_min      2.671
_cell_volume                     1345.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9565
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    6.462
_exptl_absorpt_correction_T_max  0.5242
_exptl_absorpt_correction_T_min  0.1844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.619
_refine_ls_abs_structure_details 'Flack (1983), 1341 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3045
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0403P)^2^+2.9087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                2818
_reflns_number_total             3045
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2619.cif
_cod_data_source_block           I
_cod_database_code               2223164
_cod_database_fobs_code          2223164