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_2102051
_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 S2,2[S O (C H3)2]'
_chemical_formula_moiety         'C18 H16 N2 O4 S2,2(C2 H6 O S)'
_chemical_formula_sum            'C22 H28 N2 O6 S4'
_chemical_formula_weight         544.70
_chemical_name_systematic
;
 ?
;
_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                116.532(6)
_cell_angle_beta                 97.10(2)
_cell_angle_gamma                90.425(15)
_cell_formula_units_Z            2
_cell_length_a                   8.4277(15)
_cell_length_b                   13.0779(14)
_cell_length_c                   13.401(2)
_cell_measurement_reflns_used    94
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      8.5
_cell_volume                     1308.1(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .908
_diffrn_measured_fraction_theta_max .908
_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  .0232
_diffrn_reflns_av_sigmaI/netI    .0243
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6714
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.78
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    .403
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          .80
_exptl_crystal_size_mid          .60
_exptl_crystal_size_min          .45
_refine_diff_density_max         .764
_refine_diff_density_min         -.504
_refine_ls_extinction_coef       .0070(17)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6312
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          .0585
_refine_ls_R_factor_gt           .0507
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+1.2556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1459
_reflns_number_gt                5457
_reflns_number_total             6312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            se0270.cif
_cod_data_source_block           bock510
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+1.2556P] 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^)+(0.0750P)^2^+1.2556P] 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        1308.1(3)
_cod_database_code               2102051