{N-[1-(2-Oxidophenyl)ethylidene]-DL-alaninato}(pentane-1,5-diyl)silicon(IV)
Böhme, Uwe; Fels, Sabine; IUCrData 9 (2024) x240228–; doi:10.1107/S2414314624002281

data_1571265
_publ_section_title
;
 {N-[1-(2-Oxidophenyl)ethylidene]-DL-alaninato}(pentane-1,5-diyl)silicon(IV)
;
_journal_coeditor_code           TK4102
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x240228
_journal_paper_doi               10.1107/S2414314624002281
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C16 H21 N O3 Si'
_chemical_formula_moiety         'C16 H21 N O3 Si'
_chemical_formula_sum            'C16 H21 N O3 Si'
_chemical_formula_weight         303.43
_chemical_name_systematic
{<i>N</i>-[1-(2-Oxidophenyl)ethylidene]-<i>DL</i>-alaninato}(pentane-1,5-diyl)silicon(IV)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                77.570(6)
_cell_angle_beta                 80.354(5)
_cell_angle_gamma                89.412(6)
_cell_formula_units_Z            2
_cell_length_a                   6.7236(5)
_cell_length_b                   7.2935(5)
_cell_length_c                   16.1649(11)
_cell_measurement_reflns_used    21687
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.62
_cell_volume                     762.90(10)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
ORTEP3 for windows  (Farrugia, 2012)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2028)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method, \w 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  0.0901
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21687
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.925
_diffrn_reflns_theta_min         2.618
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.8315
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       Prism
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0375P)^2^+0.4037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                2700
_reflns_number_total             3289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4102.cif
_cod_data_source_block           I
_cod_database_code               1571265
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              42655
_shelx_res_checksum              51449