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_7061808
_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_moiety         'H10 N2 O11 Y, 2(C10 O5), N O3'
_chemical_formula_sum            'C20 H10 N3 O24 Y'
_chemical_formula_weight         765.22
_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   difmap
_audit_creation_date             2022-07-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2022-07-15 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.184(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4154(14)
_cell_length_b                   10.4990(9)
_cell_length_c                   27.242(3)
_cell_measurement_reflns_used    24929
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      30.912
_cell_measurement_theta_min      2.079
_cell_volume                     3550.2(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.795
_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  0.1296
_diffrn_reflns_av_unetI/netI     0.1473
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.912
_diffrn_reflns_theta_min         2.079
_exptl_absorpt_coefficient_mu    1.732
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_refine_diff_density_max         4.458
_refine_diff_density_min         -2.976
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         8931
_refine_ls_number_restraints     1793
_refine_ls_restrained_S_all      1.826
_refine_ls_R_factor_all          0.2742
_refine_ls_R_factor_gt           0.2131
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5349
_refine_ls_wR_factor_ref         0.5516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4756
_reflns_number_total             8931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03493j2.cif
_cod_data_source_block           1-300k
_cod_depositor_comments
'Adding full bibliography for 7061807--7061808.cif.'
_cod_database_code               7061808
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2. Shared sites
{N1, N1A}
3. Restrained distances
 O21-H21A = O21-H21B
 0.85 with sigma of 0.01
 C1-O5 = O9-C19
 1.41 with sigma of 0.01
 C1-C2 = C17-C18
 1.5 with sigma of 0.01
 C2-C3
 2.41 with sigma of 0.02
 O1-O2
 2.58 with sigma of 0.02
 C1-O1
 2.33 with sigma of 0.02
 C11-C12
 1.5 with sigma of 0.01
 C12-C13
 2.41 with sigma of 0.02
 O6-O7
 2.58 with sigma of 0.02
 C11-O6
 2.33 with sigma of 0.02
 C1-C2 \\sim C3-C4 \\sim C5-C6 \\sim C7-C8 \\sim C9-C10
 with sigma of 0.02
 C2-C3 \\sim C4-C5 \\sim C6-C7 \\sim C8-C9 \\sim C1-C10
 with sigma of 0.02
 O1-O2 \\sim O2-O3 \\sim O3-O4 \\sim O4-O5 \\sim O5-O1
 with sigma of 0.02
 C1-C3 \\sim C2-C4 \\sim C3-C5 \\sim C4-C6 \\sim C5-C7 \\sim C6-C8 \\sim C7-C9
\\sim C8-C10
 with sigma of 0.02
 C1-O5 \\sim C2-O1 \\sim C3-O1 \\sim C5-O2 \\sim C6-O3 \\sim C7-O3 \\sim C8-O4
\\sim C10-O5
 with sigma of 0.02
 C1-O1 \\sim C2-O5 \\sim C3-O2 \\sim C6-O2 \\sim C5-O3 \\sim C8-O3 \\sim C7-O4
\\sim C10-O4
 with sigma of 0.02
 C11-C12 \\sim C13-C14 \\sim C15-C16 \\sim C17-C18 \\sim C19-C20
 with sigma of 0.02
 C12-C13 \\sim C14-C15 \\sim C16-C17 \\sim C18-C19 \\sim C11-C20
 with sigma of 0.02
 O6-O7 \\sim O7-O8 \\sim O8-O9 \\sim O9-O10 \\sim O10-O6
 with sigma of 0.02
 C11-C13 \\sim C12-C14 \\sim C13-C15 \\sim C14-C16 \\sim C15-C17 \\sim C16-C18
\\sim C17-C19 \\sim C18-C20
 with sigma of 0.02
 C11-O10 \\sim C12-O6 \\sim C13-O6 \\sim C15-O7 \\sim C16-O8 \\sim C17-O8 \\sim
C18-O9 \\sim C20-O10
 with sigma of 0.02
 C11-O6 \\sim C12-O10 \\sim C13-O7 \\sim C16-O7 \\sim C15-O8 \\sim C18-O8 \\sim
C17-O9 \\sim C20-O9
 with sigma of 0.02
 O2-C4 \\sim O2A-C4A
 with sigma of 0.02
 O4-C8 \\sim O4A-C8A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.04
 C10-C1 \\sim C10A-C1A
 with sigma of 0.04
 O5-C9 \\sim O5A-C9A
 with sigma of 0.04
 O4-C9 \\sim O4A-C9A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.04
 O2-C5 \\sim O2A-C5A
 with sigma of 0.02
 O3-C6 \\sim O3A-C6A
 with sigma of 0.02
 O3-C7 \\sim O3A-C7A
 with sigma of 0.02
 O3-C8 \\sim O3A-C8A
 with sigma of 0.04
 C10-O5 \\sim C10A-O5A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 O5-C1 \\sim O5A-C1A
 with sigma of 0.02
 C8-C7 \\sim C8A-C7A
 with sigma of 0.02
 C6-C5 \\sim C6A-C5A
 with sigma of 0.02
 O3-C5 \\sim O3A-C5A
 with sigma of 0.04
 C2-O1 \\sim C2A-O1A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C4-C3 \\sim C4A-C3A
 with sigma of 0.02
 O5-C2 \\sim O5A-C2A
 with sigma of 0.04
 C8-C9 \\sim C8A-C9A
 with sigma of 0.04
 O1-C3 \\sim O1A-C3A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.04
 C4-O1 \\sim C4A-O1A
 with sigma of 0.04
 O1-C1 \\sim O1A-C1A
 with sigma of 0.04
 O4-C10 \\sim O4A-C10A
 with sigma of 0.04
 O4-C7 \\sim O4A-C7A
 with sigma of 0.04
 O2-C6 \\sim O2A-C6A
 with sigma of 0.04
 O2-C3 \\sim O2A-C3A
 with sigma of 0.04
 N1-O13 \\sim N1A-O13A
 with sigma of 0.02
 N1-O12 \\sim N1A-O12A
 with sigma of 0.02
 O11-N1 \\sim O11A-N1A
 with sigma of 0.02
 C11-O10 \\sim C11A-O10A
 with sigma of 0.02
 C19-O10 \\sim C19A-O10A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C14-O6 \\sim C14A-O6A
 with sigma of 0.04
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-O6 \\sim C13A-O6A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.04
 C12-O6 \\sim C12A-O6A
 with sigma of 0.02
 C14-O7 \\sim C14A-O7A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C15-O7 \\sim C15A-O7A
 with sigma of 0.02
 C15-O8 \\sim C15A-O8A
 with sigma of 0.04
 C16-O8 \\sim C16A-O8A
 with sigma of 0.02
 C12-O10 \\sim C12A-O10A
 with sigma of 0.04
 C16-O7 \\sim C16A-O7A
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.04
 C17-O9 \\sim C17A-O9
 with sigma of 0.04
 C18-O8 \\sim C18A-O8A
 with sigma of 0.04
 C16-C17 \\sim C16A-C17A
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C17-O8 \\sim C17A-O8A
 with sigma of 0.02
 C13-O7 \\sim C13A-O7A
 with sigma of 0.04
 C18-O9 \\sim C18A-O9
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C19-O9 \\sim C19A-O9
 with sigma of 0.02
 C20-O10 \\sim C20A-O10A
 with sigma of 0.02
 C20-O9 \\sim C20A-O9
 with sigma of 0.04
 C11-C20 \\sim C11A-C20A
 with sigma of 0.04
 C11-O6 \\sim C11A-O6A
 with sigma of 0.04
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O11A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O13A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N1) = Uanis(N1A)
6. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=FVAR(1)
 Sof(N1A)=Sof(O11A)=Sof(O12A)=Sof(O13A)=1-FVAR(2)
 Sof(N1)=Sof(O11)=Sof(O12)=Sof(O13)=FVAR(2)
 Sof(C11A)=Sof(C12A)=Sof(O10A)=Sof(O6A)=Sof(C20A)=Sof(C13A)=Sof(C19A)=
 Sof(C14A)=Sof(O7A)=Sof(C18A)=Sof(C15A)=Sof(C17A)=Sof(C16A)=Sof(O8A)=1-FVAR(3)
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(C17)=Sof(C18)=
 Sof(C19)=Sof(C20)=Sof(O6)=Sof(O7)=Sof(O8)=Sof(O10)=FVAR(3)
7.a Riding coordinates:
 O20(H20A,H20B), O21(H21A,H21B), O22(H22A,H22B), O23(H23A,H23B), O24(H24A,H24B)
;
_shelx_res_checksum              69430
_olex2_submission_special_instructions 'No special instructions were received'