5,8-Dibromo-15-cyano-2,11-dithia[3.3]paracyclophane
Zhang, Hua; Liu, Wenju; Acta Crystallographica Section E 67 (2011) o3413–; doi:10.1107/S1600536811048458

data_2233055
_publ_section_title
;
 5,8-Dibromo-15-cyano-2,11-dithia[3.3]paracyclophane
;
_journal_coeditor_code           ZQ2128
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3413
_journal_paper_doi               10.1107/S1600536811048458
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H13 Br2 N S2'
_chemical_formula_moiety         'C17 H13 Br2 N S2'
_chemical_formula_sum            'C17 H13 Br2 N S2'
_chemical_formula_weight         455.22
_chemical_name_common
;
5,8-Dibromo-15-cyano-2,11-dithia[3.3]paracyclophane
;
_chemical_name_systematic
;
13,15-dibromo-3,10-dithiatricyclo[10.2.2.2^5,8^]octadeca-
1(14),5,7,12,15,17-hexaene-6-carbonitrile
;
_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                79.825(2)
_cell_angle_beta                 85.047(3)
_cell_angle_gamma                76.275(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9433(11)
_cell_length_b                   9.0591(14)
_cell_length_c                   13.888(2)
_cell_measurement_reflns_used    2268
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.57
_cell_volume                     834.4(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0976
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5570
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    5.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.794
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0859P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                2589
_reflns_number_total             3395
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2128.cif
_cod_data_source_block           I
_cod_database_code               2233055
_cod_database_fobs_code          2233055