(3<i>R</i>*,3'<i>R</i>*)-1,1'-Dimethyl-3,3'-biindoline-2,2'-dithione
Baumeister, Ute; Hartung, Helmut; Spitzner, Roland; Felicetti, Michael; Schroth, Werner; Acta Crystallographica Section C 56 (2000) 830–831; doi:10.1107/S0108270100004194

data_2011133
_publ_section_title
;
 (3<i>R</i>*,3'<i>R</i>*)-1,1'-Dimethyl-3,3'-biindoline-2,2'-dithione
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              830
_journal_page_last               831
_journal_paper_doi               10.1107/S0108270100004194
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C18 H16 N2 S2'
_chemical_formula_weight         324.45
_chemical_name_systematic
;
(3R*,3'R*)-1,1'-Dimethyl-3,3'-biindoline-2,2'-dithione
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.635(5)
_cell_length_b                   8.418(2)
_cell_length_c                   22.591(5)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      7.6
_cell_volume                     3297.5(15)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie 1991)'
_computing_data_reduction        'REDU4 (Stoe & Cie 1991)'
_computing_molecular_graphics    'XP/PC (Siemens 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .466
_diffrn_measured_fraction_theta_max .466
_diffrn_measurement_device       'Stoe STADI4 four-circle'
_diffrn_measurement_method
'scan width (\w) = 1.05-1.20, scan ratio 2\q:\w = 1.00'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_av_sigmaI/netI    .054
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5790
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        3.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .320
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          .49
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .15
_refine_diff_density_max         .194
_refine_diff_density_min         -.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .991
_refine_ls_R_factor_all          .100
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .023
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.057P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .106
_reflns_number_gt                1664
_reflns_number_total             2895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1394.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.057P)^2^] 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^)+(0.057P)^2^] 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        3297.5(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011133
_cod_database_fobs_code          2011133