Same knot, longer rope: altering ligand geometry provides control over nuclearity in self-assembled trefoil knots.
Wang, Qi-Li-Sha; Lin, Yue-Jian; Jin, Guo-Xin; Chemical communications (Cambridge, England) 57 (2021) 9772–9775; doi:10.1039/d1cc03699h

data_7128912
_publ_section_title
;
 Same knot, longer rope: altering ligand geometry provides control over
 nuclearity in self-assembled trefoil knots.
;
_journal_issue                   76
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9772
_journal_page_last               9775
_journal_paper_doi               10.1039/d1cc03699h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C258 H300 F24 N24 O64 Rh8 S8'
_chemical_formula_weight         6296.96
_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
;
2021-05-31 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.200(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   71.010(4)
_cell_length_b                   16.0851(10)
_cell_length_c                   49.267(2)
_cell_measurement_reflns_used    9216
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      62.40
_cell_measurement_theta_min      2.37
_cell_volume                     55549(5)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 1.000
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1766
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       86
_diffrn_reflns_limit_h_min       -86
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            414239
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_min         2.039
_exptl_absorpt_coefficient_mu    5.143
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             25856
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.502
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.000018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2724
_refine_ls_number_reflns         52659
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.1040
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2942
_refine_ls_wR_factor_ref         0.3509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27742
_reflns_number_total             52659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03699h2.cif
_cod_data_source_block           platon_sq
_cod_depositor_comments
'Adding full bibliography for 7128912--7128915.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7128912
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.360
_shelx_estimated_absorpt_t_max   0.458
_shelx_res_checksum              81430
_shelx_hkl_checksum              99198
_shelx_fab_checksum              81964