Complementary bonding analysis of the N – Si interaction in pentacoordinated silicon compounds using quantum crystallography
Fugel, Malte; Ponomarenko, Maksym; Hesse, Maxie F.; Malaspina, Lorraine Andrade; Kleemiss, Florian; Sugimoto, Kunihisa; Genoni, Alessandro; Röschenthaler, Gerd-Volker; Grabowsky, Simon; Dalton Transactions  (2019) –; doi:10.1039/C9DT02772F

data_7701296
_publ_section_title
;
 Complementary bonding analysis of the N -- Si interaction in
 pentacoordinated silicon compounds using quantum crystallography
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT02772F
_journal_year                    2019
_chemical_formula_moiety         'C20 H22 F N Si'
_chemical_formula_sum            'C20 H22 F N Si'
_chemical_formula_weight         323.48
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'Olex2, Tonto and manual entries'
_audit_update_record
;
2019-09-27 deposited with the CCDC.    2019-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5718(3)
_cell_length_b                   17.2362(6)
_cell_length_c                   13.0930(5)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.01
_cell_measurement_theta_min      19.68
_cell_volume                     1699.47(11)
_computing_data_collection       'Bruker Apex3'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Tonto (Jayatilaka 2003)'
_computing_structure_refinement  'Tonto (Jayatilaka 2003)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            183013
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         40.25
_diffrn_reflns_theta_min         2.36
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.1543
_refine_diff_density_min         -0.1851
_refine_diff_density_rms         0.0250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.7307
_refine_ls_goodness_of_fit_gt    1.7307
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9053
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0209
_refine_ls_R_Fsqd_factor         0.0266
_refine_ls_shift/su_max          0.0059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0132
_refine_ls_wR_factor_gt          0.0132
_reflns_number_gt                8971
_reflns_number_total             10700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt02772f2.cif
_cod_data_source_block           fluoro_bridged_venture_xwr
_cod_database_code               7701296
_refine_ls_kind                  'X-ray wavefunction refinement'
_refine_ls_svd_threshold         0.1E-02
_refine_ls_coordinate_system     cartesian
_refine_ls_shift/su_conv_tol     0.0100
_refine_ls_shift/su_max_mean     0.0003
_refine_ls_shift/su_max_par      'H1C Uyy'
_refine_diff_density_max_atom    0.0830
_refine_diff_density_max_atom_tag H8
_refine_diff_density_min_atom    -0.0947
_refine_diff_density_min_atom_tag Si1
_refine_diff_density_rms_atom    0.0449