Regulating supramolecular interactions in dimeric macrocycles.
Fang, Pengwei; Chen, Muqing; Yin, Nan; Zhuang, Guilin; Chen, Tianyun; Zhang, Xinyu; Du, Pingwu; Chemical science 14 (2023) 5425–5430; doi:10.1039/d3sc00035d

data_1568969
_publ_section_title
;
 Regulating supramolecular interactions in dimeric macrocycles.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              5425
_journal_page_last               5430
_journal_paper_doi               10.1039/d3sc00035d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C315 H110'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-20 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.3310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   38.6556(5)
_cell_length_c                   25.2345(3)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.495
_cell_volume                     19431.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.989
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_exptl_absorpt_correction_T_min  0.79378
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       Block
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.3000P)^2^+45.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             35548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00035d2.cif
_cod_data_source_block           exp_9657_auto_sqd_sqd_sqd
_cod_depositor_comments
'Adding full bibliography for 1568967--1568969.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
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_platon_squeeze_void_probe_radius 1.20