1,2-Bis[2,3,4,5,6-pentakis(phenylthio)phenyl]ethane
Henderson, R. K.; MacNicol, D. D.; Rowan, S. J.; Acta Crystallographica Section C 52 (1996) 210–212; doi:10.1107/S0108270195012716

data_2004364
_publ_section_title
;
 1,2-Bis[2,3,4,5,6-pentakis(phenylthio)phenyl]ethane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              210
_journal_page_last               212
_journal_paper_doi               10.1107/S0108270195012716
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C74 H54 S10'
_chemical_formula_sum            'C74 H54 S10'
_chemical_formula_weight         1263.77
_chemical_name_systematic
;
1,2-Bis[penta(phenylthio)phenyl]ethane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 102.300(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.0031(10)
_cell_length_b                   19.527(3)
_cell_length_c                   13.953(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.06
_cell_measurement_theta_min      16.27
_cell_volume                     3195.3(7)
_computing_cell_refinement
'Enraf-Nonius SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD-4 EXPRESS Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'GX (Mallinson & Muir, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.1796
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6207
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        15.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.998
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_restrained_S_obs      1.136
_refine_ls_R_factor_all          0.2186
_refine_ls_R_factor_obs          0.0609
_refine_ls_shift/esd_max         -0.041
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0631P)^2^ + 2.1159P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1877
_refine_ls_wR_factor_obs         0.1296
_reflns_number_observed          2408
_reflns_number_total             5955
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1010.cif
_cod_data_source_block           cf1010
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004364