The crystal structure of [N-{[2-(oxy)-4-methoxyphenyl](phenyl)methylidene}alaninato]-diphenyl-silicon(IV) – chloroform (1/1), C29H25NO4Si·CHCl3
Böhme, Uwe; Fels, Sabine; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 603–605; doi:10.1515/ncrs-2023-0109

data_8107508
_publ_section_title
;
 The crystal structure of
 [N-{[2-(oxy)-4-methoxyphenyl](phenyl)methylidene}alaninato]-diphenyl-silicon(IV)&#x00A0;--
 chloroform (1/1), C29H25NO4Si&#x00B7;CHCl3
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              603
_journal_page_last               605
_journal_paper_doi               10.1515/ncrs-2023-0109
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C29 H25 N O4 Si, C H Cl3'
_chemical_formula_sum            'C30 H26 Cl3 N O4 Si'
_chemical_formula_weight         598.96
_chemical_melting_point          383
_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
_cell_angle_alpha                90
_cell_angle_beta                 117.195(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1316(8)
_cell_length_b                   10.1173(3)
_cell_length_c                   18.2252(8)
_cell_measurement_reflns_used    53745
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.01
_cell_volume                     2809.7(2)
_computing_cell_refinement       'STOE X-AREA [1]'
_computing_data_collection       'STOE X-AREA [1]'
_computing_data_reduction        'STOE X-RED [1]'
_computing_molecular_graphics    'ORTEP3 [4]'
_computing_publication_material  'SHELXL-2017/1 [3]'
_computing_structure_refinement  'SHELXL-2017/1  [3]'
_computing_structure_solution    'SHELXT  [2]'
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0601
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43582
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.243
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_correction_T_min  0.9004
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED; Stoe, 2009'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0379P)^2^+2.1623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5352
_reflns_number_total             6398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0109_suppl_001.cif
_cod_data_source_block           K92F_5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107508
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              86014
_shelx_hkl_checksum              9902
_publcif_funding_html
;The authors thank TU Bergakademie Freiberg (Freiberg, Germany) for financial
support. Open Access Funding by the Publication Fund of the TU Bergakademie
Freiberg.
;