2,2,6,6-Tetramethylpiperidinium triisopropoxysilanethiolate
Baranowska, Katarzyna; Roman, Paweł; Socha, Justyna; Acta Crystallographica Section E 65 (2009) o2825–; doi:10.1107/S1600536809042962

data_2224094
_publ_section_title
;
 2,2,6,6-Tetramethylpiperidinium triisopropoxysilanethiolate
;
_journal_coeditor_code           YA2106
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2825
_journal_paper_doi               10.1107/S1600536809042962
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C9 H20 N + ,C9 H21 O3 S Si -'
_chemical_formula_moiety         'C9 H20 N + ,C9 H21 O3 S Si -'
_chemical_formula_sum            'C18 H41 N O3 S Si'
_chemical_formula_weight         379.67
_chemical_name_systematic
;
2,2,6,6-Tetramethylpiperidinium triisopropoxysilanethiolate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                85.955(5)
_cell_angle_beta                 77.190(6)
_cell_angle_gamma                67.620(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2433(6)
_cell_length_b                   11.5545(8)
_cell_length_c                   11.7593(7)
_cell_measurement_reflns_used    5191
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.4
_cell_volume                     1132.28(14)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
'Oxford Diffraction KM4/Xcalibur diffractometer with Sapphire2 detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6937
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.21
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0855P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.116
_refine_ls_wR_factor_ref         0.122
_reflns_number_gt                3561
_reflns_number_total             4209
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2106.cif
_cod_data_source_block           I
_cod_original_cell_volume        1132.28(13)
_cod_database_code               2224094
_cod_database_fobs_code          2224094