#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$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/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003797
loop_
_publ_author_name
'Główka, M. L.'
'Olubek, Z.'
'Olczak, A.'
_publ_section_title
;
 3-Nitro-N-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       ω/2θ
_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/[σ²(F)+0.00273F²]'
_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
;
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
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
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)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(11) N(11) S(11) 118.1(2) yes
N(11) S(11) O(11) 105.10(10) yes
N(11) S(11) O(12) 107.80(10) yes
C(3) N(3) O(31) 118.4(2) yes
C(3) N(3) O(32) 119.2(2) yes
C(3) C(4) C(5) 115.9(2) yes
C(4) N(4) C(41) 123.0(2) yes
C(2) C(1) C(6) 119.5(2) no
C(6) C(1) S(11) 119.5(2) no
C(2) C(3) C(4) 121.7(2) no
C(4) C(3) N(3) 121.8(2) no
C(3) C(4) N(4) 124.2(2) no
C(4) C(5) C(6) 122.3(2) no
C(1) S(11) O(11) 108.70(10) no
O(11) S(11) O(12) 119.60(10) no
N(11) C(11) C(16) 120.4(2) no
C(11) C(12) C(13) 120.3(3) no
C(13) C(14) C(15) 119.2(4) no
C(11) C(16) C(15) 119.2(3) no
N(4) C(41) C(46) 119.3(2) no
C(41) C(42) C(43) 119.8(3) no
C(43) C(44) C(45) 119.9(3) no
C(41) C(46) C(45) 119.6(3) no
C(2) C(1) S(11) 120.9(2) no
C(1) C(2) C(3) 120.0(2) no
C(2) C(3) N(3) 116.5(2) no
C(5) C(4) N(4) 119.8(2) no
C(1) C(6) C(5) 120.4(2) no
C(1) S(11) O(12) 108.20(10) no
C(1) S(11) N(11) 106.60(10) no
N(11) C(11) C(12) 120.0(2) no
C(12) C(11) C(16) 119.6(2) no
C(12) C(13) C(14) 120.4(3) no
C(14) C(15) C(16) 121.3(4) no
O(31) N(3) O(32) 122.3(2) no
N(4) C(41) C(42) 120.7(2) no
C(42) C(41) C(46) 120.0(2) no
C(42) C(43) C(44) 120.3(3) no
C(44) C(45) C(46) 120.5(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(11) N(11) 1.437(3) yes
N(11) S(11) 1.643(2) yes
S(11) O(11) 1.435(2) yes
S(11) O(12) 1.428(2) yes
S(11) C(1) 1.745(2) yes
C(3) N(3) 1.439(3) yes
N(3) O(31) 1.230(3) yes
N(3) O(32) 1.233(3) yes
C(4) N(4) 1.347(3) yes
N(4) C(41) 1.438(3) yes
C(1) C(2) 1.369(3) no
C(3) C(4) 1.417(3) no
C(4) C(5) 1.408(4) no
C(5) C(6) 1.361(4) no
C(11) C(16) 1.373(4) no
C(13) C(14) 1.355(5) no
C(15) C(16) 1.381(5) no
C(41) C(42) 1.369(4) no
C(42) C(43) 1.382(5) no
C(44) C(45) 1.360(5) no
C(1) C(6) 1.406(3) no
C(2) C(3) 1.396(3) no
C(11) C(12) 1.377(3) no
C(12) C(13) 1.383(4) no
C(14) C(15) 1.372(5) no
C(41) C(46) 1.375(4) no
C(43) C(44) 1.368(5) no
C(45) C(46) 1.385(4) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C(11) N(11) S(11) C(1) 57.3(2) yes
O(11) S(11) N(11) C(11) 172.6(2) yes
O(12) S(11) N(11) C(11) -58.8(2) yes
C(41) N(4) C(4) C(3) -176.7(2) yes
C(4) C(3) N(3) O(31) 166.2(2) yes
C(4) C(3) N(3) O(32) -13.4(3) yes
C(2) C(3) N(3) O(31) -14.7(3) yes
C(2) C(3) N(3) O(32) 165.7(2) yes
