#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/06/7050672.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_7050672
loop_
_publ_author_name
'Elsegood, Mark R. J.'
'Holmes, Kathryn E.'
'Kelly, Paul F.'
'Parr, Jonathan'
'Stonehouse, Julia M.'
_publ_section_title
;
 The preparation and structure of novel sulfimide systems; X-ray
 crystal structures of 1,4-(PhS{NH})2C6H4 (and dihydrate),
 1,2-(PhS{NH})(PhS)C6H4·H2O and of [Ph2SNH] and its hydrate
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              202
_journal_paper_doi               10.1039/b103502a
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C18 H20 N2 O2 S2'
_chemical_formula_weight         360.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   'geom except NH & OH coords freely refined'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'all non-H atoms found by direct methods'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9838(16)
_cell_length_b                   5.2038(5)
_cell_length_c                   20.426(2)
_cell_measurement_reflns_used    1641
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.37
_cell_volume                     1699.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13039
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0399P)²+3.0515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                1152
_reflns_number_total             1943
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b103502a.txt
_cod_data_source_block           1a
_cod_original_cell_volume        1698.9(3)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7050672
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.69738(16) 0.0305(6) 0.52324(13) 0.0210(6) Uani 1 1 d . . .
H1 H 0.726(2) 0.181(7) 0.5304(17) 0.031 Uiso 1 1 d . . .
S1 S 0.60849(5) 0.03649(15) 0.55681(4) 0.0191(2) Uani 1 1 d . . .
C1 C 0.6150(2) 0.1241(6) 0.64157(15) 0.0183(7) Uani 1 1 d . . .
C2 C 0.5752(2) -0.0364(7) 0.68532(16) 0.0267(8) Uani 1 1 d . . .
H2 H 0.5439 -0.1794 0.6700 0.032 Uiso 1 1 calc R . .
C3 C 0.5812(2) 0.0129(7) 0.75206(18) 0.0332(9) Uani 1 1 d . . .
H3 H 0.5541 -0.0972 0.7825 0.040 Uiso 1 1 calc R . .
C4 C 0.6264(2) 0.2212(8) 0.77407(18) 0.0299(9) Uani 1 1 d . . .
H4 H 0.6298 0.2556 0.8197 0.036 Uiso 1 1 calc R . .
C5 C 0.6667(2) 0.3801(8) 0.73011(18) 0.0300(9) Uani 1 1 d . . .
H5 H 0.6984 0.5219 0.7456 0.036 Uiso 1 1 calc R . .
C6 C 0.6610(2) 0.3335(7) 0.66325(17) 0.0266(8) Uani 1 1 d . . .
H6 H 0.6882 0.4434 0.6329 0.032 Uiso 1 1 calc R . .
C7 C 0.54899(19) 0.3101(6) 0.52730(16) 0.0186(7) Uani 1 1 d . . .
C8 C 0.5761(2) 0.4355(7) 0.47140(15) 0.0206(7) Uani 1 1 d . . .
H8 H 0.6279 0.3898 0.4519 0.025 Uiso 1 1 calc R . .
C9 C 0.52739(19) 0.6278(6) 0.44392(16) 0.0199(7) Uani 1 1 d . . .
H9 H 0.5459 0.7163 0.4059 0.024 Uiso 1 1 calc R . .
O1 O 0.71044(18) 0.9011(5) 0.38830(14) 0.0307(7) Uani 1 1 d . . .
H1A H 0.703(2) 0.902(8) 0.432(2) 0.046 Uiso 1 1 d . . .
H1B H 0.728(3) 0.778(9) 0.385(2) 0.046 Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0183(14) 0.0215(15) 0.0231(15) -0.0009(13) 0.0041(11) 0.0017(12)
S1 0.0194(4) 0.0193(4) 0.0186(4) -0.0013(4) -0.0004(3) 0.0004(4)
C1 0.0200(16) 0.0197(16) 0.0154(16) 0.0002(13) -0.0018(13) 0.0033(14)
C2 0.0296(18) 0.0248(19) 0.0258(19) 0.0002(16) -0.0003(15) -0.0029(16)
C3 0.041(2) 0.034(2) 0.0247(19) 0.0036(17) 0.0061(17) -0.0011(18)
C4 0.030(2) 0.041(2) 0.0182(18) -0.0035(16) -0.0036(15) 0.0070(17)
C5 0.0215(18) 0.035(2) 0.033(2) -0.0104(18) -0.0051(16) 0.0009(17)
C6 0.0258(18) 0.028(2) 0.026(2) 0.0002(16) -0.0002(15) -0.0034(16)
C7 0.0173(15) 0.0217(18) 0.0168(16) -0.0054(14) -0.0034(13) 0.0005(13)
C8 0.0155(15) 0.0286(19) 0.0175(16) -0.0035(15) 0.0032(13) -0.0019(14)
C9 0.0196(16) 0.0248(17) 0.0154(16) 0.0013(15) 0.0005(14) 0.0001(13)
O1 0.0404(16) 0.0274(15) 0.0243(14) 0.0024(12) 0.0011(12) 0.0053(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S1 C1 111.86(15) . . ?
N1 S1 C7 110.06(15) . . ?
C1 S1 C7 98.72(14) . . ?
C2 C1 C6 120.9(3) . . ?
C2 C1 S1 116.4(3) . . ?
C6 C1 S1 122.6(3) . . ?
C1 C2 C3 119.5(3) . . ?
C4 C3 C2 120.1(3) . . ?
C3 C4 C5 120.2(3) . . ?
C4 C5 C6 120.3(3) . . ?
C1 C6 C5 119.0(3) . . ?
C8 C7 C9 120.9(3) . 5_666 ?
C8 C7 S1 118.7(2) . . ?
C9 C7 S1 120.1(3) 5_666 . ?
C7 C8 C9 119.9(3) . . ?
C8 C9 C7 119.2(3) . 5_666 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 S1 1.578(3) . ?
S1 C1 1.793(3) . ?
S1 C7 1.815(3) . ?
C1 C2 1.379(5) . ?
C1 C6 1.387(5) . ?
C2 C3 1.391(5) . ?
C3 C4 1.378(5) . ?
C4 C5 1.380(5) . ?
C5 C6 1.390(5) . ?
C7 C8 1.384(4) . ?
C7 C9 1.393(4) 5_666 ?
C8 C9 1.387(4) . ?
C9 C7 1.393(4) 5_666 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N1 0.92(4) 2.20(4) 3.098(3) 167(3) 8_765
O1 H1A N1 0.89(4) 1.99(4) 2.845(4) 160(4) 1_565
O1 H1B O1 0.70(5) 2.19(5) 2.893(2) 173(5) 8_755
