Dimorphism and inclusion compounds of <i>N</i>,<i>N</i>'-di(benzenesulfonyl)-<i>p</i>-phenylenediamine
Nagel, Norbert; Bock, Hans; Eller, Peter; Acta Crystallographica Section B 56 (2000) 234–244; doi:10.1107/S0108768199005790

data_2102050
_publ_section_title
;
 Dimorphism and inclusion compounds of
 <i>N</i>,<i>N</i>'-di(benzenesulfonyl)-<i>p</i>-phenylenediamine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              234
_journal_page_last               244
_journal_paper_doi               10.1107/S0108768199005790
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C18 H16 N2 O4 S2,C O (C H3)2'
_chemical_formula_moiety         'C18 H16 N2 O4 S2,C3 H6 O'
_chemical_formula_sum            'C21 H22 N2 O5 S2'
_chemical_formula_weight         446.53
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.503(2)
_cell_length_b                   7.7310(9)
_cell_length_c                   15.188(2)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      10
_cell_volume                     2055.2(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Siemens P4 four circle'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0202
_diffrn_reflns_av_sigmaI/netI    .0268
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2658
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.33
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    .296
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          .70
_exptl_crystal_size_mid          .65
_exptl_crystal_size_min          .40
_refine_diff_density_max         .386
_refine_diff_density_min         -.331
_refine_ls_extinction_coef       .0071(7)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2013
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          .0595
_refine_ls_R_factor_obs          .0422
_refine_ls_shift/esd_max         .000
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+2.2606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1136
_refine_ls_wR_factor_obs         .1007
_reflns_number_observed          1564
_reflns_number_total             2016
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            se0270.cif
_cod_data_source_block           bock503
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+2.2606P] 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^)+(0.0446P)^2^+2.2606P] 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        2055.1(4)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               2102050