Ring-chain equilibria of dynamic macrocycles with a bis(hindered amino)disulfide linker
Takashima, Rikito; Aoki, Daisuke; Kuwata, Shigeki; Otsuka, Hideyuki; Polymer Chemistry 14 (2023) 4344–4351; doi:10.1039/D3PY00808H

data_1569801
_publ_section_title
;
 Ring-chain equilibria of dynamic macrocycles with a bis(hindered
 amino)disulfide linker
;
_journal_issue                   37
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4344
_journal_page_last               4351
_journal_paper_doi               10.1039/D3PY00808H
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C32 H58 N2 O4 S4'
_chemical_formula_sum            'C32 H58 N2 O4 S4'
_chemical_formula_weight         663.06
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-05-08 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.771(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   28.298(3)
_cell_length_b                   14.2503(13)
_cell_length_c                   18.839(2)
_cell_measurement_reflns_used    13761
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     7310.9(13)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71299
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.019
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2880.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethyl acetate/heptane'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     783
_refine_ls_number_reflns         16278
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.1553
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0724P)^2^+146.3418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3809
_refine_ls_wR_factor_ref         0.3884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13010
_reflns_number_total             16278
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d3py00808h2.cif
_cod_data_source_block           MMC8S
_cod_depositor_comments
'Adding full bibliography for 1569801--1569802.cif.'
_cod_database_code               1569801
_shelx_res_checksum              30890