Correlated translational motions in pseudo-rotaxane complexes controlled by a single chemical stimulus
Kotera, Naoko; Montellano, Pilar; Catalán, Aldo C.; Carrasco-Ruiz, Anayeli; Cervantes, Ruy; Tiburcio, Jorge; Organic & Biomolecular Chemistry 22 (2024) 1135–1140; doi:10.1039/D3OB01741A

data_7159694
_publ_section_title
;
 Correlated translational motions in pseudo-rotaxane complexes controlled
 by a single chemical stimulus
;
_journal_issue                   6
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              1135
_journal_page_last               1140
_journal_paper_doi               10.1039/D3OB01741A
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C24 H29 O14 S2, C20 H20 N2 O2, 3(H2 O)'
_chemical_formula_sum            'C44 H55 N2 O19 S2'
_chemical_formula_weight         980.02
_chemical_name_systematic        1+DSDB24C8
_chemical_properties_physical    Hygroscopic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2022-11-25T14:48:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-07-03 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                83.694(2)
_cell_angle_beta                 73.596(2)
_cell_angle_gamma                73.516(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6348(3)
_cell_length_b                   14.9932(5)
_cell_length_c                   15.9123(4)
_cell_measurement_reflns_used    1500
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      1
_cell_measurement_wavelength     0.71073
_cell_volume                     2332.68(12)
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'Sir 2018 (Giacovazzo, 2018)'
_diffrn_ambient_temperature      171(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0731359
_diffrn_orient_matrix_UB_12      0.0479681
_diffrn_orient_matrix_UB_13      -0.0203030
_diffrn_orient_matrix_UB_21      0.0649324
_diffrn_orient_matrix_UB_22      0.0388666
_diffrn_orient_matrix_UB_23      -0.0256632
_diffrn_orient_matrix_UB_31      0.0277306
_diffrn_orient_matrix_UB_32      -0.0321169
_diffrn_orient_matrix_UB_33      -0.0567923
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10559
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         2.983
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  1.0314
_exptl_absorpt_correction_T_min  0.9374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1034
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     789
_refine_ls_number_reflns         10559
_refine_ls_number_restraints     569
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1798
_refine_ls_R_factor_gt           0.1096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1865P)^2^+0.8004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2926
_refine_ls_wR_factor_ref         0.3339
_reflns_Friedel_coverage         0
_reflns_number_gt                5632
_reflns_number_total             10559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob01741a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7159694.cif.'
_cod_database_code               7159694
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              5903