Transmembrane fluoride anion transport by <i>meso</i>-3,5-bis(trifluoromethyl)phenyl picket calix[4]pyrrole.
Patra, Ashoke Kumar; Srimayee, Soumya; Halder, Dibakar; Roy, Anik; Mukherjee, Souvik; Kundu, Somenath; Hossain, Maidul; Saha, Rajat; Lee, Chang-Hee; Manna, Debasis; Saha, Indrajit; Chemical communications (Cambridge, England) 59 (2023) 7407–7410; doi:10.1039/d3cc02032k

data_7131686
_publ_section_title
;
 Transmembrane fluoride anion transport by
 <i>meso</i>-3,5-bis(trifluoromethyl)phenyl picket calix[4]pyrrole.
;
_journal_issue                   48
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7407
_journal_page_last               7410
_journal_paper_doi               10.1039/d3cc02032k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C58 H74 Cl F12 N5 O'
_chemical_formula_sum            'C58 H74 Cl F12 N5 O'
_chemical_formula_weight         1120.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-24 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6302(8)
_cell_length_b                   13.5934(5)
_cell_length_c                   20.6884(7)
_cell_measurement_reflns_used    114431
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.471
_cell_measurement_theta_min      2.025
_cell_volume                     6083.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1766
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            114431
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         2.025
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.989
_exptl_transmission_factor_min   0.980
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         13874
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.2095
_refine_ls_R_factor_gt           0.0957
_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^)+(0.1433P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2847
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                5923
_reflns_number_total             13874
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02032k2.cif
_cod_data_source_block           shelx_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7131681--7131686.cif.'
_cod_database_code               7131686
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              69627
_shelx_hkl_checksum              68327