2-(4-Hydroxyphenyl)-3-(trimethylsilyl)propanaminium chloride
Hijji, Yousef M.; Butcher, Ray J.; Jasinski, Jerry P.; White, Zachary; Rosenberg, Robert C.; Acta Crystallographica Section E 67 (2011) o2694–; doi:10.1107/S1600536811037639

data_2231982
_publ_section_title
;
 2-(4-Hydroxyphenyl)-3-(trimethylsilyl)propanaminium chloride
;
_journal_coeditor_code           LH5328
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2694
_journal_paper_doi               10.1107/S1600536811037639
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H22 N O Si +, Cl -'
_chemical_formula_moiety         'C12 H22 N O Si +, Cl -'
_chemical_formula_sum            'C12 H22 Cl N O Si'
_chemical_formula_weight         259.85
_chemical_name_systematic
;
2-(4-Hydroxyphenyl)-3-(trimethylsilyl)propanaminium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.252(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2611(4)
_cell_length_b                   6.7587(2)
_cell_length_c                   16.0316(9)
_cell_measurement_reflns_used    1894
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      75.5908
_cell_measurement_theta_min      5.5131
_cell_volume                     1544.86(11)
_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 0.989
_diffrn_measured_fraction_theta_max 0.952
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5741
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.80
_diffrn_reflns_theta_min         5.52
_exptl_absorpt_coefficient_mu    2.791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1021P)^2^+1.2793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2443
_reflns_number_gt                2023
_reflns_number_total             3065
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5328.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231982
_cod_database_fobs_code          2231982