{N-[(4-Methoxy-2-oxidophenyl)(phenyl)methylidene]glycinato}diphenylsilicon(IV)
Böhme, Uwe; Fels, Sabine; IUCrData 8 (2023) x230306–; doi:10.1107/S2414314623003061

data_1568825
_publ_section_title
;
 {N-[(4-Methoxy-2-oxidophenyl)(phenyl)methylidene]glycinato}diphenylsilicon(IV)
;
_journal_coeditor_code           PK4039
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x230306
_journal_paper_doi               10.1107/S2414314623003061
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C28 H23 N O4 Si'
_chemical_formula_moiety         'C28 H23 N O4 Si'
_chemical_formula_sum            'C28 H23 N O4 Si'
_chemical_formula_weight         465.56
_chemical_melting_point          437
_chemical_name_systematic
{<i>N</i>-[(4-Methoxy-2-oxidophenyl)(phenyl)methylidene]glycinato}diphenylsilicon(IV)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 91.603(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7366(3)
_cell_length_b                   9.5341(4)
_cell_length_c                   22.6716(7)
_cell_measurement_reflns_used    46011
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      1.80
_cell_volume                     2319.84(14)
_computing_cell_refinement
;
<i>X-AREA</i> (Stoe & Cie, 2009)
;
_computing_data_collection
;
<i>X-AREA</i> (Stoe & Cie, 2009)
;
_computing_data_reduction
;
<i>X-RED</i> (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL2018</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2018</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40516
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         1.797
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9900
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie, 2009)
;
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       Prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+1.3299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                4713
_reflns_number_total             5326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk4039.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568825
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              79856
_shelx_res_checksum              49880