2-Phenyl-3-(trimethylsilyl)propan-1-aminium chloride
Hijji, Yousef M.; Butcher, Ray J.; Jasinski, Jerry P.; White, Zachary; Rosenberg, Robert C.; Acta Crystallographica Section E 67 (2011) o2553–; doi:10.1107/S1600536811035410

data_2231910
_publ_section_title
;
 2-Phenyl-3-(trimethylsilyl)propan-1-aminium chloride
;
_journal_coeditor_code           HG5087
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2553
_journal_paper_doi               10.1107/S1600536811035410
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H22 N Si +, Cl -'
_chemical_formula_moiety         'C12 H22 N Si +, Cl -'
_chemical_formula_sum            'C12 H22 Cl N Si'
_chemical_formula_weight         243.85
_chemical_name_systematic
;
2-Phenyl-3-(trimethylsilyl)propan-1-aminium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.006(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3716(4)
_cell_length_b                   32.6920(8)
_cell_length_c                   7.44256(18)
_cell_measurement_reflns_used    3131
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      75.7152
_cell_measurement_theta_min      4.4816
_cell_volume                     3006.02(14)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11195
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.96
_diffrn_reflns_theta_min         4.49
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1129P)^2^+1.1585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2761
_reflns_number_gt                3078
_reflns_number_total             5882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5087.cif
_cod_data_source_block           I
_cod_original_cell_volume        3006.01(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231910
_cod_database_fobs_code          2231910