Investigations on Non-Classical Silylium Ions Leading to a Cyclobutenyl Cation
Martens, Arthur; Kreuzer, Marvin; Ripp, Alexander Johannes Christoph; Schneider, Marius; Himmel, Daniel; Scherer, Harald; Krossing, Ingo; Chemical Science  (2019) –; doi:10.1039/C8SC04591G

data_1550412
_publ_section_title
;
 Investigations on Non-Classical Silylium Ions Leading to a Cyclobutenyl
 Cation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04591G
_journal_year                    2019
_chemical_formula_moiety         'C19 H10 Al F27 N2 O3'
_chemical_formula_sum            'C19 H10 Al F27 N2 O3'
_chemical_formula_weight         854.27
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-17 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.383(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2182(8)
_cell_length_b                   11.3950(7)
_cell_length_c                   21.1752(14)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.041
_cell_measurement_theta_min      4.973
_cell_volume                     2842.5(3)
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_collection       'APEX2 v2016.5-0'
_computing_data_reduction        'SAINT V8.37A'
_computing_molecular_graphics    'Mercury 3.8'
_computing_publication_material  ShelXle-780
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            106462
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.039
_diffrn_reflns_theta_min         1.729
_diffrn_source                   'INCOATEC Mo Microsource'
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         5604
_refine_ls_number_restraints     2976
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+1.9279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5250
_reflns_number_total             5604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04591g2.cif
_cod_data_source_block           test
_cod_database_code               1550412
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              412