<i>S</i>-Benzylthiouronium 3-nitrobenzenesulfonate
Fun, Hoong-Kun; Jebas, Samuel Robinson; Razak, Ibrahim Abdul; Deepak D'Silva, E.; Patil, P. S.; Dharmaprakash, S. M.; Acta Crystallographica Section E 64 (2008) o1195–o1196; doi:10.1107/S1600536808016115

data_2218828
_publ_section_title
;
 <i>S</i>-Benzylthiouronium 3-nitrobenzenesulfonate
;
_journal_coeditor_code           SU2055
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1195
_journal_page_last               o1196
_journal_paper_doi               10.1107/S1600536808016115
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H11 N2 S + , C6 H4 N O5 S -'
_chemical_formula_moiety         'C8 H11 N2 S + , C6 H4 N O5 S -'
_chemical_formula_sum            'C14 H15 N3 O5 S2'
_chemical_formula_weight         369.41
_chemical_name_systematic
;
(5-Methylpyrazine-2-carboxylato)diphenyltin(IV)
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                81.3660(10)
_cell_angle_beta                 89.3220(10)
_cell_angle_gamma                87.0570(10)
_cell_formula_units_Z            2
_cell_length_a                   6.03970(10)
_cell_length_b                   7.78560(10)
_cell_length_c                   17.4680(2)
_cell_measurement_reflns_used    4354
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      34.62
_cell_measurement_theta_min      2.83
_cell_volume                     811.006(19)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19026
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.8938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.324
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8874
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0534P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                7378
_reflns_number_total             8874
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2055.cif
_cod_data_source_block           I
_cod_database_code               2218828
_cod_database_fobs_code          2218828