Two host–guest grown ether supramolecules show switchable phase transition, dielectric and second-harmonic generation effect
Ye, Xing; He, Wenhui; Wei, Jing; Wei, Zhenhong; You, Xiuli; Cai, Hu; Dalton Transactions  (2022) –; doi:10.1039/D2DT01826H

data_7711271
_publ_section_title
;
 Two host--guest grown ether supramolecules show switchable phase
 transition, dielectric and second-harmonic generation effect
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01826H
_journal_year                    2022
_chemical_formula_sum            'C17 H28 F2 N O9 Re'
_chemical_formula_weight         614.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-04-12 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1750(12)
_cell_length_b                   9.2848(7)
_cell_length_c                   15.0120(11)
_cell_measurement_reflns_used    7157
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      75.4230
_cell_measurement_theta_min      2.7260
_cell_volume                     2254.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12989
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.518
_exptl_absorpt_coefficient_mu    5.452
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Flack x determined using 1212 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4603
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0320P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0642
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    0.808
_reflns_Friedel_fraction_max     0.767
_reflns_number_gt                3509
_reflns_number_total             4603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01826h2.cif
_cod_data_source_block           mm2
_cod_database_code               7711271
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41247