2,3,4-Tribromothiophene
Kuriger, Tony M.; Moratti, Stephen C.; Simpson, Jim; Acta Crystallographica Section E 64 (2008) o709–; doi:10.1107/S1600536808006600

data_2217926
_publ_section_title
;
 2,3,4-Tribromothiophene
;
_journal_coeditor_code           HB2706
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o709
_journal_paper_doi               10.1107/S1600536808006600
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C4 H Br3 S'
_chemical_formula_moiety         'C4 H Br3 S'
_chemical_formula_sum            'C4 H Br3 S'
_chemical_formula_weight         320.84
_chemical_name_systematic
;
2,3,4-Tribromothiophene
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            8
_cell_length_a                   12.4529(11)
_cell_length_b                   3.9724(4)
_cell_length_c                   28.846(3)
_cell_measurement_reflns_used    1448
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      3.35
_cell_volume                     1427.0(2)
_computing_cell_refinement       'APEX2 (Bruker 2006) and SAINT (Bruker 2006)'
_computing_data_collection       'APEX2 (Bruker 2006)'
_computing_data_reduction        'SAINT (Bruker 2006)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>,  2004)
and
PLATON (Spek, 2003)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and TITAN (Hunter & Simpson, 1999)
;
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12082
_diffrn_reflns_theta_full        23.70
_diffrn_reflns_theta_max         23.70
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.144
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.388
_refine_diff_density_min         -1.304
_refine_ls_abs_structure_details 'Flack (1983), 1050 Friedel pairs'
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2163
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0613
_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^)+(0.1079P)^2^+95.665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1719
_reflns_number_gt                1852
_reflns_number_total             2163
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2706.cif
_cod_data_source_block           I
_cod_original_cell_volume        1426.9(2)
_cod_database_code               2217926
_cod_database_fobs_code          2217926