semiaza-‎Bambusurils are ‎Anion-Specific ‎Transmembrane Transporters ‎
KHURANA, RAMAN; Yang, Feihu; Khurana, Rishu; Liu, Junqiu; Keinan, Ehud; Reany, Ofer; Chemical Communications  (2022) –; doi:10.1039/D2CC00144F

data_7129682
_publ_section_title
;
 &#x000D; semiaza-&#x200E;Bambusurils are &#x200E;Anion-Specific
 &#x200E;Transmembrane Transporters &#x200E;
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00144F
_journal_year                    2022
_chemical_formula_moiety         'C42 H60 N24 O6 S6, C8 H20 N, 2(C2 H3 N), Cl'
_chemical_formula_sum            'C54 H86 Cl N27 O6 S6'
_chemical_formula_weight         1437.30
_chemical_name_common            'Keinan185b (Raman)'
_chemical_name_systematic        'semithio-BU[6] chloride complex'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-09-24 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                96.214(3)
_cell_angle_beta                 102.703(4)
_cell_angle_gamma                95.675(5)
_cell_formula_units_Z            1
_cell_length_a                   10.051(2)
_cell_length_b                   13.150(3)
_cell_length_c                   13.719(3)
_cell_measurement_reflns_used    6178
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.183
_cell_measurement_theta_min      1.535
_cell_volume                     1744.3(7)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16517
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.183
_diffrn_reflns_theta_max         25.183
_diffrn_reflns_theta_min         1.535
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0611
_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^)+(0.1122P)^2^+0.2657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3863
_reflns_number_total             6178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00144f2.cif
_cod_data_source_block           Keinan185b
_cod_database_code               7129682
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              41189