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_1558591
_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            'C131 H146 F12 N16 O34 Rh4 S4'
_chemical_formula_weight         3256.51
_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-2016/6
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.709(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.994(2)
_cell_length_b                   14.8641(8)
_cell_length_c                   33.736(2)
_cell_measurement_reflns_used    6760
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      3.09
_cell_volume                     14612.2(15)
_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 0.995
_diffrn_measured_fraction_theta_max 0.994
_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  0.1004
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            103672
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.499
_diffrn_reflns_theta_min         3.012
_exptl_absorpt_coefficient_mu    3.304
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             6672
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.802
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1918
_refine_ls_number_reflns         28218
_refine_ls_number_restraints     648
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0953P)^2^+8.7438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19059
_reflns_number_total             28218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02733b1.cif
_cod_data_source_block           platon_sq_CCDC1
_cod_original_cell_volume        14612.3(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558591
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.469
_shelx_estimated_absorpt_t_max   0.517
_shelx_res_checksum              59244
_shelx_fab_checksum              99581