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_4128720
_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            'C102 H120.67 F12 N12 O27.67 Rh4 S4'
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
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_cell_length_c                   23.984(5)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    203(2)
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measured_fraction_theta_max 0.990
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.1056
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_diffrn_reflns_limit_k_max       41
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_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.350
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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_number_reflns         35618
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_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1844
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_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1449P)^2^+216.9985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                19731
_reflns_number_total             35618
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_80519b_sq
_cod_original_cell_volume        16935(6)
_cod_original_sg_symbol_H-M      'P 21/n'
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.780
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_shelx_res_checksum              10030
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