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_7126057
_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         'C37 H46 Ag N4, B F4'
_chemical_formula_sum            'C37 H46 Ag B F4 N4'
_chemical_formula_weight         741.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_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                 100.627(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   13.5554(16)
_cell_length_c                   18.233(2)
_cell_measurement_reflns_used    8466
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.27
_cell_volume                     3361.9(7)
_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'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.0591
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9901
_diffrn_reflns_point_group_measured_fraction_full 0.854
_diffrn_reflns_point_group_measured_fraction_max 0.852
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_exptl_absorpt_coefficient_mu    0.655
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_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.478
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_exptl_crystal_size_min          0.290
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6007
_refine_diff_density_max         1.733
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details
; 
 Flack x determined using 2005 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5609
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0600
_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^)+(0.1208P)^2^+27.8003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1781
_reflns_Friedel_coverage         0.636
_reflns_Friedel_fraction_full    0.697
_reflns_Friedel_fraction_max     0.694
_reflns_number_gt                5527
_reflns_number_total             5609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00798f2.cif
_cod_data_source_block           (S)-7-AgBF4
_cod_depositor_comments
'Adding full bibliography for 7126056--7126060.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7126057
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.833
_shelx_res_checksum              83522