Structures of [(Amino)phenylsilyl]lithiums and Related Compounds in Solution and in the Solid State
Atsushi Kawachi; Kohei Tamao; Journal of the American Chemical Society 122 (2000) 1919–1926; doi:10.1021/ja993101+

data_4115943
_publ_section_title
;
 Structures of [(Amino)phenylsilyl]lithiums and Related Compounds in
 Solution and in the Solid State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1919
_journal_page_last               1926
_journal_paper_doi               10.1021/ja993101+
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C24 H21 N Si '
_chemical_formula_sum            'C24 H21 N Si'
_chemical_formula_weight         351.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Jun 23 22:53:17 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 103.887(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4557(5)
_cell_length_b                   20.739(1)
_cell_length_c                   10.0569(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1914.53(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      203.2
_diffrn_detector_area_resol_mean 0.010000
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4236
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             744.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       0.045(8)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00511|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                3165
_reflns_number_total             4236
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja9931012B_4.cif
_cod_data_source_block           Compound-18
_cod_original_cell_volume        1914.5200
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C24 H21 N Si '
_cod_database_code               4115943