The X-ray structure of a protonated hypervalent silanol
Bassindale, Alan R.; Parker, David J.; Taylor, Peter G.; Auner, Norbert; Herrschaft, Bernhard; Chemical Communications  (2000) 565–; doi:10.1039/a909504g

data_7110808
_publ_section_title
;
 The X-ray structure of a protonated hypervalent silanol
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              565
_journal_paper_doi               10.1039/a909504g
_journal_year                    2000
_chemical_formula_sum            'C12 H18 Cl N O3 Si'
_chemical_formula_weight         287.81
_space_group_IT_number           14
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             1999-12-15T14:33:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.54(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.126(2)
_cell_length_b                   7.2230(10)
_cell_length_c                   21.450(4)
_cell_measurement_temperature    95(2)
_cell_volume                     1413.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9552
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.355
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.483
_refine_ls_shift/su_mean         0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.125
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                2466
_reflns_number_total             2763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909504gsup1.cif
_cod_data_source_block           david51a
_cod_database_code               7110808