Silver ion-induced chiral enhancement by argentivorous molecules.
Lee, Eunji; Hosoi, Yasuhiro; Temma, Honoka; Ju, Huiyeong; Ikeda, Mari; Kuwahara, Shunsuke; Habata, Yoichi; Chemical communications (Cambridge, England) 56 (2020) 3373–3376; doi:10.1039/d0cc00798f

data_7126058
_publ_section_title
;
 Silver ion-induced chiral enhancement by argentivorous molecules.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3373
_journal_page_last               3376
_journal_paper_doi               10.1039/d0cc00798f
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C41 H54 Ag N4, F6 P'
_chemical_formula_sum            'C41 H54 Ag F6 N4 P'
_chemical_formula_weight         855.72
_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_Hall           'I 4'
_space_group_name_H-M_alt        'I 4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-04 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.614(4)
_cell_length_b                   9.614(4)
_cell_length_c                   21.337(8)
_cell_measurement_reflns_used    1778
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.32
_cell_volume                     1972.2(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4907
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.924
_diffrn_reflns_theta_min         1.909
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       Block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6299
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
; 
 Flack x determined using 844 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1915
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0675P)^2^+5.3094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                1886
_reflns_number_total             1915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00798f2.cif
_cod_data_source_block           (S)-6-AgPF6
_cod_depositor_comments
'Adding full bibliography for 7126056--7126060.cif.'
_cod_original_cell_volume        1972.2(17)
_cod_database_code               7126058
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.935
_shelx_res_checksum              75568