Crystal structure of benzyl(methyl)phenyl[(piperidin-1-ium-1-yl)methyl]silane bromide
Barth, Eva Rebecca; Golz, Christopher; Koller, Stephan G.; Strohmann, Carsten; Acta Crystallographica Section E 71 (2015) o759–; doi:10.1107/S2056989015016965

data_2241083
_publ_section_title
;
 Crystal structure of
 benzyl(methyl)phenyl[(piperidin-1-ium-1-yl)methyl]silane bromide
;
_journal_coeditor_code           SJ5471
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o759
_journal_paper_doi               10.1107/S2056989015016965
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C20 H28 N Si +, Br -'
_chemical_formula_sum            'C20 H28 Br N Si'
_chemical_formula_weight         390.43
_chemical_name_systematic
;
Benzyl(methyl)phenyl[(piperidin-1-ium-1-yl)methyl]silane bromide
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.926(2)
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_cell_formula_units_Z            4
_cell_length_a                   13.9311(12)
_cell_length_b                   7.4605(6)
_cell_length_c                   19.3515(17)
_cell_measurement_reflns_used    7370
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.93
_cell_volume                     1974.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2003)
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_computing_data_reduction
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SAINT (Bruker, 2003)
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SHELXTL (Sheldrick, 2008)
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OLEX2 (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
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SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0396
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_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26749
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         2.144
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.142
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS, Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0462P)^2^+0.3152P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0801
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