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_1558590
_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            'C109 H114 F12 N10 O33 Rh4 S4'
_chemical_formula_weight         2859.98
_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.
;
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_cell_length_c                   27.7808(10)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      3.42
_cell_volume                     5957.9(4)
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1159
_diffrn_reflns_av_unetI/netI     0.1224
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_theta_max         53.998
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_exptl_absorpt_coefficient_mu    3.980
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
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_exptl_crystal_description       needle
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.120
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_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0751
_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^)+(0.1264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16189
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.647
_shelx_estimated_absorpt_t_max   0.826
_shelx_res_checksum              74281
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