data_vc-pbb-sulfanilimide
_audit_creation_date              2018-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C7 H10 N2 O2 S'
_chemical_formula_sum             'C7 H10 N2 O2 S'
_chemical_formula_weight          186.23
_chemical_absolute_configuration  ?
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C H N S O'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'orthorhombic'
_space_group_IT_number            33
_space_group_name_H-M_alt         'P n a 21'
_space_group_name_Hall            'P 2c -2n'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z+1/2'

_cell_length_a                    17.0270(4)
_cell_length_b                    7.43120(16)
_cell_length_c                    6.87490(14)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      869.89(3)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     3082
_cell_measurement_temperature     293(2)
_cell_measurement_theta_max       75.1630
_cell_measurement_theta_min       5.2050
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     3.016
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.42686
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             colourless
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     1.422
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              392
_exptl_crystal_size_max           0.15
_exptl_crystal_size_mid           0.14
_exptl_crystal_size_min           0.12
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0420
_diffrn_reflns_av_unetI/netI      0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_k_min        -7
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_number             3649
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full         66.592
_diffrn_reflns_theta_max          66.592
_diffrn_reflns_theta_min          5.195
_diffrn_ambient_temperature       293(2)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  ?
_diffrn_detector_type             'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -74.00  21.00   0.50    0.50    --  -38.50  98.00 154.00  190
  2  ω     34.00 110.00   0.50    2.00    --  102.63 -98.00  47.00  152
  3  ω    109.00 171.00   0.50    2.00    --  102.63  98.00 154.00  124
  4  ω    -74.00 -28.00   0.50    0.50    --  -38.50 -57.00 -30.00   92
  5  ω     41.00 111.00   0.50    0.50    --   49.31  57.00-120.00  140
  6  ω      1.00  40.00   0.50    0.50    --   49.31 -37.00 120.00   78
  7  ω     19.00  44.00   0.50    0.50    --   49.31 -98.00  47.00   50
  8  ω     94.00 163.00   0.50    2.00    --  102.63  61.00 120.00  138
  9  ω     43.00  72.00   0.50    2.00    --  102.63-125.00 150.00   58
 10  ω     76.00 118.00   0.50    2.00    --  102.63-125.00   0.00   84
 11  ω     99.00 151.00   0.50    2.00    --  102.63  30.00-120.00  104
 12  ω     81.00 113.00   0.50    2.00    --  102.63-125.00 150.00   64
 13  ω    106.00 132.00   0.50    2.00    --  102.63  45.00 -90.00   52
 14  ω     39.00 105.00   0.50    2.00    --  102.63 -45.00-180.00  132
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       -0.0171675000
_diffrn_orient_matrix_UB_12       0.1984520000
_diffrn_orient_matrix_UB_13       0.0489778000
_diffrn_orient_matrix_UB_21       0.0835430000
_diffrn_orient_matrix_UB_22       0.0516626000
_diffrn_orient_matrix_UB_23       -0.0651117000
_diffrn_orient_matrix_UB_31       -0.0301846000
_diffrn_orient_matrix_UB_32       0.0304104000
_diffrn_orient_matrix_UB_33       -0.2087632000
_diffrn_oxdiff_ac3_digest_frames
;
013c45cbc4334299b2a32cfe5569e80aa301458017c
;
_diffrn_oxdiff_ac3_digest_hkl
;
019efd87f94e96b0c310da15df7419950e226f
;
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54184
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_source_type               'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage          0.832
_reflns_Friedel_fraction_full     0.999
_reflns_Friedel_fraction_max      0.997
_reflns_number_gt                 1168
_reflns_number_total              1230
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction         'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          0.169
_refine_diff_density_min          -0.205
_refine_diff_density_rms          0.039
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.69(4)
_refine_ls_extinction_coef        0.0052(9)
_refine_ls_extinction_expression  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method      'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref    1.071
_refine_ls_hydrogen_treatment     mixed
_refine_ls_matrix_type            full
_refine_ls_number_parameters      124
_refine_ls_number_reflns          1230
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0348
_refine_ls_R_factor_gt            0.0318
_refine_ls_restrained_S_all       1.070
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0447P)²+0.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0783
_refine_ls_wR_factor_ref          0.0799
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.31(4) 0.69(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C5(H5), C3(H3)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens    mixed
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    ?
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_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S1 S 0.72940(4) 0.34792(8) 0.69268(15) 0.0350(3) Uani 1 1 d . . . . .
 O2 O 0.71730(16) 0.4266(4) 0.8796(4) 0.0546(7) Uani 1 1 d . . . . .
 O1 O 0.77761(13) 0.4419(4) 0.5534(4) 0.0525(7) Uani 1 1 d . . . . .
 N2 N 0.77384(18) 0.1605(4) 0.7293(5) 0.0409(9) Uani 1 1 d . . . . .
 N1 N 0.4212(2) 0.2085(6) 0.3299(6) 0.0600(10) Uani 1 1 d . . . . .
 C2 C 0.56973(17) 0.3155(4) 0.6945(6) 0.0448(7) Uani 1 1 d . . . . .
 H2 H 0.572484 0.342007 0.826484 0.054 Uiso 1 1 calc R . . . .
 C4 C 0.49249(18) 0.2423(4) 0.4117(6) 0.0391(7) Uani 1 1 d . . . . .
 C6 C 0.63340(19) 0.2701(4) 0.3875(5) 0.0370(7) Uani 1 1 d . . . . .
 H6 H 0.678987 0.265952 0.313090 0.044 Uiso 1 1 calc R . . . .
 C1 C 0.63808(19) 0.3095(4) 0.5843(4) 0.0347(7) Uani 1 1 d . . . . .
 C5 C 0.56172(19) 0.2369(5) 0.3010(5) 0.0413(7) Uani 1 1 d . . . . .
 H5 H 0.559261 0.210799 0.168846 0.050 Uiso 1 1 calc R . . . .
 C3 C 0.4987(2) 0.2827(6) 0.6104(6) 0.0509(8) Uani 1 1 d . . . . .
 H3 H 0.453452 0.287156 0.686139 0.061 Uiso 1 1 calc R . . . .
 C7 C 0.4072(3) 0.1874(6) 0.1271(6) 0.0614(11) Uani 1 1 d . . . . .
 H7A H 0.351782 0.175549 0.104452 0.092 Uiso 1 1 calc GR . . . .
 H7B H 0.433690 0.081634 0.081220 0.092 Uiso 1 1 calc GR . . . .
 H7C H 0.426619 0.290943 0.058784 0.092 Uiso 1 1 calc GR . . . .
 H1 H 0.392(3) 0.201(6) 0.405(7) 0.054(13) Uiso 1 1 d . . . . .
 H2A H 0.777(2) 0.103(7) 0.625(8) 0.042(11) Uiso 1 1 d . . . . .
 H2B H 0.757(2) 0.104(6) 0.815(7) 0.035(10) Uiso 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 S1 O2 1.426(3) . ?
 S1 O1 1.442(3) . ?
 S1 N2 1.605(3) . ?
 S1 C1 1.748(3) . ?
 N2 H2A 0.84(5) . ?
 N2 H2B 0.78(5) . ?
 N1 C4 1.362(5) . ?
 N1 C7 1.423(6) . ?
 N1 H1 0.72(5) . ?
 C2 H2 0.9300 . ?
 C2 C1 1.389(4) . ?
 C2 C3 1.363(5) . ?
 C4 C5 1.404(5) . ?
 C4 C3 1.402(5) . ?
 C6 H6 0.9300 . ?
 C6 C1 1.387(4) . ?
 C6 C5 1.380(4) . ?
 C5 H5 0.9300 . ?
 C3 H3 0.9300 . ?
 C7 H7A 0.9600 . ?
 C7 H7B 0.9600 . ?
 C7 H7C 0.9600 . ?

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
 O2 S1 O1 118.81(18) . . ?
 O2 S1 N2 106.39(18) . . ?
 O2 S1 C1 108.82(15) . . ?
 O1 S1 N2 104.84(17) . . ?
 O1 S1 C1 107.61(15) . . ?
 N2 S1 C1 110.16(15) . . ?
 S1 N2 H2A 110(3) . . ?
 S1 N2 H2B 115(3) . . ?
 H2A N2 H2B 113(4) . . ?
 C4 N1 C7 125.1(4) . . ?
 C4 N1 H1 110(4) . . ?
 C7 N1 H1 125(4) . . ?
 C1 C2 H2 119.8 . . ?
 C3 C2 H2 119.8 . . ?
 C3 C2 C1 120.5(4) . . ?
 N1 C4 C5 121.3(3) . . ?
 N1 C4 C3 120.6(4) . . ?
 C3 C4 C5 118.1(3) . . ?
 C1 C6 H6 119.7 . . ?
 C5 C6 H6 119.7 . . ?
 C5 C6 C1 120.6(3) . . ?
 C2 C1 S1 120.5(2) . . ?
 C6 C1 S1 120.1(3) . . ?
 C6 C1 C2 119.4(3) . . ?
 C4 C5 H5 119.9 . . ?
 C6 C5 C4 120.3(3) . . ?
 C6 C5 H5 119.9 . . ?
 C2 C3 C4 121.2(4) . . ?
 C2 C3 H3 119.4 . . ?
 C4 C3 H3 119.4 . . ?
 N1 C7 H7A 109.5 . . ?
 N1 C7 H7B 109.5 . . ?
 N1 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?

_shelx_SHELXL_version_number      '2016/4'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.688
_oxdiff_exptl_absorpt_empirical_full_min 0.433
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.31(4)
 2 0.69(4)

