5,8-Dibromo-14,17-difluoro-2,11-dithia[3.3]paracyclophane
Hao, Xiaowei; Wu, Di; Acta Crystallographica Section E 66 (2010) o2119–; doi:10.1107/S1600536810028904

data_2226948
_publ_section_title
;
 5,8-Dibromo-14,17-difluoro-2,11-dithia[3.3]paracyclophane
;
_journal_coeditor_code           IS2571
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2119
_journal_paper_doi               10.1107/S1600536810028904
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H12 Br2 F2 S2'
_chemical_formula_moiety         'C16 H12 Br2 F2 S2'
_chemical_formula_sum            'C16 H12 Br2 F2 S2'
_chemical_formula_weight         466.20
_chemical_name_common
;
5,8-Dibromo-14,17-difluoro-2,11-dithia[3.3]paracyclophane
;
_chemical_name_systematic
;
1^2^,1^5^-dibromo-5^2^,5^5^-difluoro-2,7-dithia-1,5(1,4)-dibenzenaoctaphane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.3010(10)
_cell_angle_beta                 75.7640(10)
_cell_angle_gamma                76.5350(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9744(5)
_cell_length_b                   9.6798(7)
_cell_length_c                   12.9376(9)
_cell_measurement_reflns_used    2764
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.43
_cell_volume                     794.63(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4952
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    5.376
_exptl_absorpt_correction_T_max  0.6155
_exptl_absorpt_correction_T_min  0.4800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.850
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0636P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                2493
_reflns_number_total             2920
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2571.cif
_cod_data_source_block           I
_cod_database_code               2226948
_cod_database_fobs_code          2226948