State- and water repellency-controllable molecular glass of pillar[5]arenes with fluoroalkyl groups by guest vapors
Onishi, Katsuto; Ohtani, Shunsuke; Kato, Kenichi; Fa, Shixin; Sakata, Yoko; Akine, Shigehisa; Ogasawara, Moe; Asakawa, Hitoshi; Nagano, Shusaku; Takashima, Yoshinori; Mizuno, Motohiro; Ogoshi, Tomoki; Chemical Science  (2022) –; doi:10.1039/D2SC00828A

data_1566625
_publ_section_title
;
 State- and water repellency-controllable molecular glass of
 pillar[5]arenes with fluoroalkyl groups by guest vapors
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00828A
_journal_year                    2022
_chemical_formula_moiety         C108H108F60O12
_chemical_formula_sum            'C108 H108 F60 O12'
_chemical_formula_weight         2737.94
_chemical_name_common            C102H96O12F60(C6H12)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-01-25 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.4154(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   69.979(2)
_cell_length_b                   13.9205(5)
_cell_length_c                   24.2019(8)
_cell_measurement_reflns_used    128875
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.698
_cell_measurement_theta_min      2.541
_cell_volume                     23428.5(13)
_computing_cell_refinement       'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service V4.2.9 '
_computing_data_reduction        'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       83
_diffrn_reflns_limit_h_min       -83
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            128875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.698
_diffrn_reflns_theta_max         66.698
_diffrn_reflns_theta_min         2.541
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Sheldrick, 1996 / Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       plate
_exptl_crystal_F_000             11136
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2132
_refine_ls_number_reflns         20728
_refine_ls_number_restraints     1847
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1031P)^2^+30.8375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17642
_reflns_number_total             20728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00828a3.cif
_cod_data_source_block           ogoshi058
_cod_original_cell_volume        23428.4(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1566625
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.491
_shelx_estimated_absorpt_t_max   0.843
_shelx_res_checksum              44391
_shelx_hkl_checksum              35783