Chiral Memory in Silyl-Pyridinium and Quinolinium Cations.
Fernandes, Anthony Julien; Laye, Claire; Pramanik, Suman; Palmeira, Dayvson; Ömür Pekel, Özgen; Massip, Stéphane; Schmidtmann, Marc; Müller, Thomas; Robert, Frédéric; Landais, Yannick; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b11704

data_4133859
_publ_section_title
;
 Chiral Memory in Silyl-Pyridinium and Quinolinium Cations.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b11704
_journal_year                    2019
_chemical_formula_sum            'C44.57 H29.71 B1.14 F22.86 N1.14 Si1.14'
_chemical_formula_weight         1060.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 99.3400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            7
_cell_length_a                   31.1274(4)
_cell_length_b                   9.55040(10)
_cell_length_c                   25.3582(3)
_cell_measurement_temperature    293(2)
_cell_volume                     7438.52(15)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27867
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.135
_diffrn_reflns_theta_min         2.877
_exptl_absorpt_coefficient_mu    1.734
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             3728
_refine_diff_density_max         4.320
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00004(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0760
_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^)+(0.1098P)^2^+40.9125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7245
_reflns_number_total             7436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b11704_si_004.cif
_cod_data_source_block           af_715_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4133859
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              62186
_shelx_hkl_checksum              66167