#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003797.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003797
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1639
_journal_page_last     1641
_publ_section_title
;
3-Nitro-N-phenyl-4-(phenylamino)benzenesulfonamide
;
_chemical_formula_moiety     'C18 H15 N3 O4 S1'
_chemical_formula_sum            'C18 H15 N3 O4 S'
_[local]_cod_chemical_formula_sum_orig 'C18 H15 N3 O4 S1'
_chemical_formula_weight     369.4(1)
_symmetry_cell_setting     monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,1/2-y,1/2+z'
    '-x,-y,-z'
    '-x,1/2+y,1/2-z'
_cell_length_a     8.869(1)
_cell_length_b     21.561(3)
_cell_length_c     9.014(1)
_cell_angle_alpha     90
_cell_angle_beta     98.33(2)
_cell_angle_gamma     90
_cell_volume     1705.5(4)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.439
_exptl_crystal_density_meas     ?
_diffrn_radiation_type     'CuK\a'
_diffrn_radiation_wavelength     1.54178
_cell_measurement_reflns_used     32
_cell_measurement_theta_min     20
_cell_measurement_theta_max     25
_exptl_absorpt_coefficient_mu     1.905
_cell_measurement_temperature     293
_exptl_crystal_description     'prism'
_exptl_crystal_size_max     0.41
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.09
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'yellow'
_chemical_compound_source     ?
_diffrn_measurement_device     'KM-4'
_diffrn_measurement_method     '\w/2\q'
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_reflns_number     3708
_reflns_number_total     2930
_reflns_number_observed     2491
_reflns_observed_criterion     '[I>6\s(I)]'
_diffrn_reflns_av_R_equivalents     0.010
_diffrn_reflns_theta_max     81
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -27
_diffrn_reflns_limit_k_max     0
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     2
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     2
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.039
_refine_ls_wR_factor_obs     0.062
_refine_ls_goodness_of_fit_obs     1.072
_refine_ls_number_reflns     2491
_refine_ls_number_parameters     296
_refine_ls_hydrogen_treatment     'refall'
_refine_ls_weighting_scheme     '1/[\s^2^(F)+0.00273F^2^]'
_refine_ls_shift/esd_max     0.012
_refine_diff_density_max     0.216
_refine_diff_density_min     -0.245
_refine_ls_extinction_method     'secondary (Larson, 1967)'
_refine_ls_extinction_coef     '0.008(1)'
_atom_type_scat_source     'SHELXTL (Sheldrick, 1990)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    C(1) .2922(3) .47960(10) .8877(2) .039(1)
    C(2) .4189(3) .46147(9) .8285(2) .037(1)
    C(3) .4937(3) .50356(9) .7467(2) .036(1)
    C(4) .4403(3) .56504(9) .7198(2) .038(1)
    C(5) .3144(3) .58221(10) .7897(3) .046(1)
    C(6) .2411(3) .54120(11) .8690(3) .047(1)
    S(11) .1870(1) .42630(3) .9762(1) .042(1)
    O(11) .1271(2) .45708(9) 1.0962(2) .056(1)
    O(12) .2767(2) .37153(8) 1.0067(2) .054(1)
    N(11) .0371(2) .40813(9) .8545(2) .044(1)
    C(11) .0619(3) .38312(11) .7123(3) .044(1)
    C(12) .0306(4) .41854(12) .5845(3) .053(1)
    C(13) .0549(4) .39480(15) .4473(3) .061(1)
    C(14) .1106(4) .33665(19) .4374(4) .081(1)
    C(15) .1419(6) .30144(20) .5650(4) .102(2)
    C(16) .1160(5) .32379(14) .7027(4) .079(1)
    N(3) .6266(2) .48093(8) .6893(2) .043(1)
    O(31) .6841(2) .43195(8) .7395(2) .062(1)
    O(32) .6793(2) .51120(8) .5926(2) .055(1)
    N(4) .5045(2) .60684(8) .6371(2) .047(1)
    C(41) .4526(3) .66991(10) .6182(3) .046(1)
    C(42) .3268(4) .68435(14) .5171(4) .070(1)
    C(43) .2770(5) .74507(16) .5026(5) .084(1)
    C(44) .3538(4) .79089(13) .5872(4) .074(1)
    C(45) .4774(5) .77641(13) .6890(5) .077(1)
    C(46) .5281(4) .71570(13) .7055(4) .064(1)
    H(2) .454(3) .4234(11) .844(3) .033(6)
    H(4) .590(2) .5958(16) .602(4) .078(11)
    H(5) .276(4) .6218(14) .771(3) .060(8)
    H(6) .140(4) .5546(13) .909(3) .056(8)
    H(11) -.034(2) .4378(10) .853(3) .054(8)
    H(12) -.007(4) .4582(14) .593(3) .057(8)
    H(13) .036(4) .4229(16) .344(4) .078(10)
    H(14) .123(4) .3203(17) .346(4) .086(11)
    H(15) .177(7) .2593(30) .544(7) .159(20)
    H(16) .143(5) .3012(20) .798(5) .112(14)
    H(42) .262(5) .6556(21) .477(5) .107(14)
    H(43) .178(5) .7511(19) .430(5) .092(11)
    H(44) .331(5) .8342(22) .575(5) .113(14)
    H(45) .535(6) .8065(22) .744(5) .115(15)
    H(46) .612(4) .7077(15) .780(4) .074(10)
_cod_database_code 2003797