3,5-Dibromo-2-[2,5-dibutoxy-4-(3,5-dibromothiophen-2-yl)phenyl]thiophene
Teh, Chin Hoong; Daik, Rusli; Mat Salleh, Muhammad; Mohamed Tahir, Mohamed Ibrahim; Kassim, Mohammad B.; Acta Crystallographica Section E 67 (2011) o3183–; doi:10.1107/S1600536811045235

data_2232684
_publ_section_title
;
 3,5-Dibromo-2-[2,5-dibutoxy-4-(3,5-dibromothiophen-2-yl)phenyl]thiophene
;
_journal_coeditor_code           GK2422
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3183
_journal_paper_doi               10.1107/S1600536811045235
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H22 Br4 O2 S2'
_chemical_formula_moiety         'C22 H22 Br4 O2 S2'
_chemical_formula_sum            'C22 H22 Br4 O2 S2'
_chemical_formula_weight         702.16
_chemical_melting_point_gt       417
_chemical_melting_point_lt       419
_chemical_name_systematic
;
3,5-Dibromo-2-[2,5-dibutoxy-4-(3,5-dibromothiophen-2-yl)phenyl]thiophene
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.027(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0156(3)
_cell_length_b                   7.8157(2)
_cell_length_c                   12.2264(2)
_cell_measurement_reflns_used    7985
_cell_measurement_temperature    150
_cell_measurement_theta_max      71
_cell_measurement_theta_min      3
_cell_volume                     1220.78(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Oxford Diffraction Gemini'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12067
_diffrn_reflns_theta_full        71.02
_diffrn_reflns_theta_max         71.02
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.787
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.539
_refine_ls_extinction_coef       0.0057(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0574P)^2^+0.8587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                2272
_reflns_number_total             2349
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2422.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232684
_cod_database_fobs_code          2232684