5,8-Dibromo-14,15,17,18-tetramethyl-2,11-dithia[3.3]paracyclophane
Huang, Shuyuan; Wang, Qianqian; Acta Crystallographica Section E 66 (2010) o1993–; doi:10.1107/S1600536810026760

data_2226829
_publ_section_title
;
 5,8-Dibromo-14,15,17,18-tetramethyl-2,11-dithia[3.3]paracyclophane
;
_journal_coeditor_code           CV2738
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1993
_journal_paper_doi               10.1107/S1600536810026760
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H22 Br2 S2'
_chemical_formula_moiety         'C20 H22 Br2 S2'
_chemical_formula_sum            'C20 H22 Br2 S2'
_chemical_formula_weight         486.32
_chemical_name_common
;
5,8-Dibromo-14,15,17,18-tetramethyl-2,11-dithia[3.3]paracyclophane
;
_chemical_name_systematic
;
1^2^,1^5^-Dibromo-5^2^,5^3^,5^5^,5^6^-tetramethyl-3,7-dithia-
1,5(1,4)-dibenzenacyclooctaphane
;
_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                 91.864(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.298(3)
_cell_length_b                   12.340(2)
_cell_length_c                   10.0160(18)
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.62
_cell_volume                     1889.8(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega 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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12364
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    4.510
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                2690
_reflns_number_total             3922
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2738.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226829
_cod_database_fobs_code          2226829