Multiplication of weak chiral inductions for excellent control over the helical orientation of discrete topologically chiral (M3L2)n polyhedra
Domoto, Yuya; Yamamoto, Kidai; Horie, Shumpei; Yu, Zhengsu; Fujita, Makoto; Chemical Science  (2022) –; doi:10.1039/D2SC00111J

data_1566687
_publ_section_title
;
 Multiplication of weak chiral inductions for excellent control over the
 helical orientation of discrete topologically chiral (M3L2)n polyhedra
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00111J
_journal_year                    2022
_chemical_formula_sum            'C1220 H968 B11.95 Cu24 F47.82 N52 O104'
_chemical_formula_weight         20583.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-20 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 94.55(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            1
_cell_length_a                   18.838(4)
_cell_length_b                   32.458(6)
_cell_length_c                   64.439(13)
_cell_measurement_reflns_used    11410
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      0.573
_cell_volume                     39277(14)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS and BSS (Spring-8)'
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'EIGER 4M DECTRIS'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            69369
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        23.780
_diffrn_reflns_theta_max         23.780
_diffrn_reflns_theta_min         0.892
_diffrn_source                   'SPring-8 BL26B1'
_exptl_absorpt_coefficient_mu    0.920
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.870
_exptl_crystal_description       platelet
_exptl_crystal_F_000             10670
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3100
_refine_ls_number_reflns         20892
_refine_ls_number_restraints     5744
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1935
_refine_ls_R_factor_gt           0.1440
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3746
_refine_ls_wR_factor_ref         0.4105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9287
_reflns_number_total             20892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00111j2.cif
_cod_data_source_block           SH517-5-crystal02_a_sqd
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1566687
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              15969
_shelx_hkl_checksum              95760