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_4115940
_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         'C36 H44 Li N O3 Si '
_chemical_formula_sum            'C36 H44 Li N O3 Si'
_chemical_formula_weight         573.78
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Thu Nov 11 14:48:00 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 116.877(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6091(3)
_cell_length_b                   16.4474(7)
_cell_length_c                   10.6701(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1660.73(11)
_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_measurement_device       'Rigaku RAXISII'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
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_diffrn_orient_matrix_UB_23      0.00000
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_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_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    0.021
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3536
_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             616.00
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_parameters     379
_refine_ls_number_reflns         3213
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0556
_refine_ls_shift/esd_max         0.0240
_refine_ls_shift/esd_mean        0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00378|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0802
_reflns_number_observed          3213
_reflns_number_total             3536
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja9931012B_1.cif
_cod_data_source_block           Compound-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00378|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00378|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1660.7100
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C36 H44 Li N O3 Si '
_cod_database_code               4115940