A new crown-ether clathrate [15-crown-5][Y(NO3)2(H2O)5][NO3] with switchable dielectric constant behaviour
Xiang, Lin; Luo, Wang; Yue, Zhi-Yuan; Huang, Yi-Fang; Wang, Na; Miao, Le-Ping; Ye, Heng-Yun; Shi, Chao; New Journal of Chemistry 46 (2022) 18512–18517; doi:10.1039/D2NJ03493J

data_7061807
_publ_section_title
;
 A new crown-ether clathrate [15-crown-5][Y(NO3)2(H2O)5][NO3] with
 switchable dielectric constant behaviour
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18512
_journal_page_last               18517
_journal_paper_doi               10.1039/D2NJ03493J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C20 H30 N3 O24 Y'
_chemical_formula_weight         785.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-16 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.832(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3188(15)
_cell_length_b                   10.4180(8)
_cell_length_c                   27.072(2)
_cell_measurement_reflns_used    28396
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.016
_cell_measurement_theta_min      2.095
_cell_volume                     3472.6(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.802
_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  0.1025
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            28396
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.016
_diffrn_reflns_theta_min         2.095
_exptl_absorpt_coefficient_mu    1.772
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       block
_exptl_crystal_F_000             1608.0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.899
_refine_diff_density_min         -1.981
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         8887
_refine_ls_number_restraints     1124
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.2026
_refine_ls_R_factor_gt           0.1594
_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^)+(0.1348P)^2^+95.3093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4019
_refine_ls_wR_factor_ref         0.4207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5611
_reflns_number_total             11081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03493j2.cif
_cod_data_source_block           1-173K
_cod_depositor_comments
'Adding full bibliography for 7061807--7061808.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061807
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.843
_shelx_res_checksum              14246