Covalent Post-assembly Modification Triggers Structural Transformations of Borromean Rings.
Gao, Wen-Xi; Feng, Hui-Jun; Lin, Yue-Jian; Jin, Guo-Xin; Journal of the American Chemical Society 141 (2019) 9160–9164; doi:10.1021/jacs.9b02985

data_4128719
_publ_section_title
;
 Covalent Post-assembly Modification Triggers Structural Transformations
 of Borromean Rings.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9160
_journal_page_last               9164
_journal_paper_doi               10.1021/jacs.9b02985
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C104 H106.67 F12 N25.33 O28 Pd2 Rh4 S4'
_chemical_formula_weight         3140.15
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                61.751(5)
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_cell_angle_gamma                67.618(4)
_cell_formula_units_Z            3
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_cell_length_c                   23.443(3)
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      2.53
_cell_volume                     9539(2)
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_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
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_diffrn_reflns_limit_k_max       28
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_diffrn_reflns_theta_min         1.868
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_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.400
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     2019
_refine_ls_number_reflns         42320
_refine_ls_number_restraints     247
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+9.9197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                30782
_reflns_number_total             42320
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           ga_80416d_a_sq
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.228
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