3-Nitro-<i>N</i>-phenyl-4-(phenylamino)benzenesulfonamide
Główka, M. L.; Olubek, Z.; Olczak, A.; Acta Crystallographica Section C 51 (1995) 1639–1641; doi:10.1107/S0108270195001776

data_2003797
_publ_section_title
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 3-Nitro-<i>N</i>-phenyl-4-(phenylamino)benzenesulfonamide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1639
_journal_page_last               1641
_journal_paper_doi               10.1107/S0108270195001776
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H15 N3 O4 S1'
_chemical_formula_sum            'C18 H15 N3 O4 S'
_chemical_formula_weight         369.4(1)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELXTL (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 98.33(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.869(1)
_cell_length_b                   21.561(3)
_cell_length_c                   9.014(1)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1705.5(4)
_diffrn_measurement_device       KM-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3708
_diffrn_reflns_theta_max         81
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.245
_refine_ls_extinction_coef       0.008(1)
_refine_ls_extinction_method     'secondary (Larson, 1967)'
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     296
_refine_ls_number_reflns         2491
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00273F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          2491
_reflns_number_total             2930
_reflns_observed_criterion       '[I>6\s(I)]'
_cod_data_source_file            ka1106.cif
_cod_data_source_block           ka1106a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00273F^2^]' 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^(F)+0.00273F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H15 N3 O4 S1'
_cod_database_code               2003797