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_1568967
_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            'C1158 H672'
_chemical_formula_weight         14584.92
_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-2014/7
_audit_update_record
;
2022-03-24 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.309(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   20.8830(7)
_cell_length_b                   27.5133(9)
_cell_length_c                   33.7675(11)
_cell_measurement_reflns_used    9294
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.90
_cell_measurement_theta_min      3.36
_cell_volume                     19243.8(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0495
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            195069
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.037
_diffrn_reflns_theta_max         53.037
_diffrn_reflns_theta_min         3.021
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             7620
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00067(3)
_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'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3350
_refine_ls_number_reflns         33959
_refine_ls_number_restraints     2201
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.131
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1716P)^2^+10.6029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.2790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26575
_reflns_number_total             33959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00035d2.cif
_cod_data_source_block           ga_220105b_a
_cod_depositor_comments
'Adding full bibliography for 1568967--1568969.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568967
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.943
_shelx_res_checksum              72894
_shelx_hkl_checksum              64491