Allosteric binding properties of a 1,3-alternate thiacalix[4]arene-based receptor having phenylthiourea and 2-pyridylmethyl moieties on opposite faces
Rahman, Shofiur; Tomiyasu, Hirotsugu; Wang, Chuan-Zeng; Georghiou, Paris E.; Alodhayb, Abdullah; Carpenter-Warren, Cameron L.; Elsegood, Mark R. J.; Teat, Simon J.; Redshaw, Carl; Yamato, Takehiko; New Journal of Chemistry 45 (2021) 19235–19243; doi:10.1039/D1NJ02991F

data_7060912
_publ_section_title
;
 Allosteric binding properties of a 1,3-alternate thiacalix[4]arene-based
 receptor having phenylthiourea and 2-pyridylmethyl moieties on opposite
 faces
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19235
_journal_page_last               19243
_journal_paper_doi               10.1039/D1NJ02991F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety
'C70 H78 N6 O4 S6, C57 H67 N4 O4 S4 1+, Cl 1-, C1 H1 Cl3'
_chemical_formula_sum            'C128 H146 Cl4 N10 O8 S10'
_chemical_formula_weight         2414.94
_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   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.9078(10)
_cell_length_b                   27.1717(11)
_cell_length_c                   34.4369(13)
_cell_measurement_reflns_used    9376
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.866
_cell_measurement_theta_min      2.257
_cell_volume                     25177.9(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            218318
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         27.942
_diffrn_reflns_theta_min         2.094
_diffrn_source                   'ALS Station 11.3.1'
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2012/1, Sheldrick, G.M., (2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             10208
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/acetonitrile'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1520
_refine_ls_number_reflns         23240
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+37.4913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17514
_reflns_number_total             23240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02991f2.cif
_cod_data_source_block           5a
_cod_depositor_comments          'Adding full bibliography for 7060912.cif.'
_cod_database_code               7060912
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              6896