Iodide ion receptors: shape-persistent macrocycles of syn/anti configurations
Zhang, Guang-Wei; Xiang, Jia-Yin; Zhong, Tao-Tao; Zhi, Xin-Ru; Gao, Chuang; Huang, Wei; Yuan, Shuai; Xie, Ling-Hai; Huang, Wei; New Journal of Chemistry 45 (2021) 6796–6802; doi:10.1039/D1NJ00247C

data_7060509
_publ_section_title
;
 Iodide ion receptors: shape-persistent macrocycles of syn/anti
 configurations
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6796
_journal_page_last               6802
_journal_paper_doi               10.1039/D1NJ00247C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C78 H70 N2 O2'
_chemical_formula_sum            'C78 H70 N2 O2'
_chemical_formula_weight         1067.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.2514(3)
_cell_length_b                   16.3136(3)
_cell_length_c                   36.1817(6)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.13
_cell_measurement_theta_min      3.63
_cell_volume                     12543.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            131204
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.391
_diffrn_reflns_theta_min         3.208
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11461
_refine_ls_number_restraints     3122
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.1405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+55.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2570
_refine_ls_wR_factor_ref         0.2653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8956
_reflns_number_total             11461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00247c2.cif
_cod_data_source_block           ba_a
_cod_depositor_comments          'Adding full bibliography for 7060509.cif.'
_cod_database_code               7060509
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              17610
_shelx_fab_checksum              63072