Selective synthesis and structural transformation between a molecular ring-in-ring architecture and an abnormal trefoil knot
Dang, Li-Long; Gao, Xiang; Lin, Yue-Jian; Jin, Guo-Xin; Chemical Science  (2020) –; doi:10.1039/D0SC02733B

data_1558593
_publ_section_title
;
 Selective synthesis and structural transformation between a molecular
 ring-in-ring architecture and an abnormal trefoil knot
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02733B
_journal_year                    2020
_chemical_formula_sum            'C156 H163 F12 N16 O34 Rh4 S4'
_chemical_formula_weight         3573.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                105.589(2)
_cell_angle_beta                 95.648(2)
_cell_angle_gamma                100.981(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7048(6)
_cell_length_b                   20.1231(9)
_cell_length_c                   28.5603(12)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.65
_cell_measurement_theta_min      3.24
_cell_volume                     7890.6(6)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_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           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            99482
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.924
_diffrn_reflns_theta_min         3.233
_exptl_absorpt_coefficient_mu    3.096
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             3670
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.620
_exptl_crystal_size_min          0.370
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.097
_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         29929
_refine_ls_number_restraints     520
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0668
_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^)+(0.1072P)^2^+8.7262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20676
_reflns_number_total             29929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02733b1.cif
_cod_data_source_block           platon_sq_CCDC3
_cod_database_code               1558593
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.205
_shelx_estimated_absorpt_t_max   0.394
_shelx_res_checksum              45302
_shelx_fab_checksum              45312