Helix-mediated over 1 nm-range chirality recognition by ligand-to-ligand interactions of dinuclear helicates
Suko, Natsumi; Itamoto, Hideki; Okayasu, Yoshinori; Okura, Naoya; Yuasa, Junpei; Chemical Science  (2021) –; doi:10.1039/D1SC01611C

data_1562694
_publ_section_title
;
 Helix-mediated over 1 nm-range chirality recognition by ligand-to-ligand
 interactions of dinuclear helicates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01611C
_journal_year                    2021
_chemical_formula_sum            'C94 H56 Eu2 F18 N6 O16 S6'
_chemical_formula_weight         2363.72
_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-2016/6
_audit_update_record
;
2020-10-13 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.4240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.038(3)
_cell_length_b                   19.4536(15)
_cell_length_c                   14.1461(11)
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6680
_cell_measurement_theta_min      1.8138
_cell_volume                     9352.9(13)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.1043
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21685
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.782
_exptl_absorpt_coefficient_mu    1.568
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       plate
_exptl_crystal_F_000             4696
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8240
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0577P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6812
_reflns_number_total             8240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01611c2.cif
_cod_data_source_block           1912112SEuPybox_0m_a_sqd
_cod_original_cell_volume        9353.0(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1562694
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              86737
_shelx_hkl_checksum              98315
_platon_squeeze_void_probe_radius 1.20