Bis[2-(triphenylsilyl)phenyl] Disulfide
Miller, John R.; Lu, Canzhong; Zheng, Yifan; Acta Crystallographica Section C 53 (1997) 654–655; doi:10.1107/S0108270197001662

data_2006124
_publ_section_title
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 Bis[2-(triphenylsilyl)phenyl] Disulfide
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              654
_journal_page_last               655
_journal_paper_doi               10.1107/S0108270197001662
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C48 H38 S2 Si2'
_chemical_formula_sum            'C48 H38 S2 Si2'
_chemical_formula_weight         735.08
_chemical_name_systematic
;
Bis[2-(triphenylsilyl)phenyl] Disulphide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                92.54(4)
_cell_angle_beta                 95.08(4)
_cell_angle_gamma                102.67(4)
_cell_formula_units_Z            2
_cell_length_a                   9.276(6)
_cell_length_b                   9.879(6)
_cell_length_c                   22.499(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      20
_cell_volume                     1999(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_measurement_device       Enraf-Nonius_CAD4
_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  0.025
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7488
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   '\y scan (Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_goodness_of_fit_obs   1.041
_refine_ls_hydrogen_treatment    'H atoms refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         7009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_obs          .0375
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.6217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1172
_refine_ls_wR_factor_obs         .1018
_reflns_number_observed          5142
_reflns_number_total             7009
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1224.cif
_cod_data_source_block           cl3yz
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.6217P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.6217P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1999.4(2)
_cod_database_code               2006124