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_1566626
_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         C81H94F30O10
_chemical_formula_sum            'C81 H94 F30 O10'
_chemical_formula_weight         1797.56
_chemical_melting_point_gt       573
_chemical_name_common            C75H80F30O10(C6H14)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-10 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.0726(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.6441(11)
_cell_length_b                   22.5243(11)
_cell_length_c                   31.1470(16)
_cell_measurement_reflns_used    298974
_cell_measurement_temperature    90
_cell_measurement_theta_max      66.688
_cell_measurement_theta_min      1.424
_cell_volume                     16522.9(14)
_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    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0898
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            298974
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.688
_diffrn_reflns_theta_max         66.688
_diffrn_reflns_theta_min         1.424
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6020
_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    1.445
_exptl_crystal_description       plate
_exptl_crystal_F_000             7440
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3828
_refine_ls_number_reflns         29141
_refine_ls_number_restraints     12578
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1042
_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^)+(0.0549P)^2^+28.5204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18675
_reflns_number_total             29141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00828a3.cif
_cod_data_source_block           ogoshi048
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_melting_point_gt' since the value was specified as 'more
than' ('>') a certain temperature.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1566626
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.710
_shelx_estimated_absorpt_t_max   0.887
_shelx_res_checksum              69921
_shelx_hkl_checksum              83418