Aminosilanes derived from 1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione
Palomo-Molina, Juliana; García-Báez, Efrén V.; Contreras, Rosalinda; Pineda-Urbina, Kayim; Ramos-Organillo, Angel; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615014503

data_2020083
_publ_section_title
;
 Aminosilanes derived from 1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione
;
_journal_coeditor_code           FN3201
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615014503
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C10 H14 N2 S Si'
_chemical_formula_moiety         'C10 H14 N2 S Si'
_chemical_formula_sum            'C10 H14 N2 S Si'
_chemical_formula_weight         222.38
_chemical_name_systematic
;
1-Trimethylsilyl-1<i>H</i>-benzimidazole-2(<i>3H</i>)-thione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/5
_cell_angle_alpha                90
_cell_angle_beta                 93.8590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8057(2)
_cell_length_b                   15.8032(4)
_cell_length_c                   15.8658(5)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     2453.01(11)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2000)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
XPMA (Zsolnai, 1997)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius Kappa CCD area-detector'
_diffrn_measurement_method       \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  0.0964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29355
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         2.082
_diffrn_standards_interval_time  0
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int. Tables Vol. C (1992) p. 523, Table 6.3.3.3,
for
values of muR in the range 0--2.5, and Int. Tables Vol.II (1959) p.
302,
Table 5.3.6 B, for muR in the range 2.6--10.0.
The interpolation procedure of Dwiggins (1975) is used with some
modification.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_size_rad          0.1500
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.2886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                3199
_reflns_number_total             5554
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3201sup1.cif
_cod_data_source_block           3
_cod_database_code               2020083
_cod_database_fobs_code          2020083
_shelx_hkl_checksum              75120
_shelx_res_checksum              49037
_shelxl_version_number           2014/5