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_7701297
_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_absolute_configuration unk
_chemical_formula_moiety         'C19 H20 F N Si'
_chemical_formula_sum            'C19 H20 F N Si'
_chemical_formula_weight         309.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.5986(19)
_cell_length_b                   11.430(2)
_cell_length_c                   29.056(6)
_cell_measurement_reflns_used    233707
_cell_measurement_temperature    25(2)
_cell_measurement_theta_max      31.14
_cell_measurement_theta_min      0.41
_cell_volume                     3187.8(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      25(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  IPDSC-Q
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41330
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            71871
_diffrn_reflns_theta_full        20.15
_diffrn_reflns_theta_max         20.15
_diffrn_reflns_theta_min         1.11
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.050
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.27
_refine_diff_density_rms         0.0253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.5364
_refine_ls_goodness_of_fit_gt    3.5364
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     807
_refine_ls_number_reflns         15240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0244
_refine_ls_R_Fsqd_factor         0.0398
_refine_ls_shift/su_max          0.0036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0207
_refine_ls_wR_factor_gt          0.0207
_reflns_number_gt                15240
_reflns_number_total             15418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt02772f2.cif
_cod_data_source_block           fluoro_spring8_xwr
_cod_original_cell_volume        3187.7(11)
_cod_database_code               7701297
_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     0.0002
_refine_ls_shift/su_max_par      'H01G Uyy'
_refine_diff_density_max_atom    0.0697
_refine_diff_density_min_atom    -0.0672
_refine_diff_density_rms_atom    0.0270
_atom_site_anharm_gc_c_scale_factor 1000.0000000000000
_atom_site_anharm_gc_d_scale_factor 10000.000000000000