Crystal structure and Hirshfeld surface analysis of <i>N-</i>{[diphenyl(vinyl)silyl]methyl}-2-methylpropan-2-ammonium chloride
Schwab, Christoph; Voss, Andreas; Strohmann, Carsten; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022009112

data_2244180
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 <i>N-</i>{[diphenyl(vinyl)silyl]methyl}-2-methylpropan-2-ammonium
 chloride
;
_journal_coeditor_code           HB8033
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022009112
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C19 H26 N Si +, Cl-'
_chemical_formula_moiety         'C19 H26 N Si, Cl'
_chemical_formula_sum            'C19 H26 Cl N Si'
_chemical_formula_weight         331.95
_chemical_name_common
;
<i>N</i>-{[Diphenyl(vinyl)silyl]methyl}-2-methylpropan-2-ammonium chloride
;
_chemical_name_systematic
;
<i>tert</i>-Butyl[(ethenyldiphenylsilyl)methyl]azanium chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.526(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7320(11)
_cell_length_b                   19.0598(15)
_cell_length_c                   10.9186(10)
_cell_measurement_reflns_used    1675
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.26
_cell_volume                     1896.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58662
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.126
_diffrn_reflns_theta_min         2.137
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         7200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.8457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                5850
_reflns_number_total             7200
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8033sup1.cif
_cod_data_source_block           I
_cod_database_code               2244180
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              28435
_shelx_res_checksum              2910
_cod_database_fobs_code 2244180