Unusual high-temperature reversible phase transition containing dielectric and nonlinear optical switches in host-guest supramolecular crown ether clathrates.
Wei, Yan-Li; Jing, Jing; Shi, Chao; Ye, Heng-Yun; Wang, Zhong-Xia; Zhang, Yi; Chemical communications (Cambridge, England) 54 (2018) 8076–8079; doi:10.1039/c8cc03885f

data_7121866
_publ_section_title
;
 Unusual high-temperature reversible phase transition containing
 dielectric and nonlinear optical switches in host-guest supramolecular
 crown ether clathrates.
;
_journal_issue                   58
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8076
_journal_page_last               8079
_journal_paper_doi               10.1039/c8cc03885f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C12 H24 O6, C6 H6 F2 N, Cl O4'
_chemical_formula_sum            'C18 H30 Cl F2 N O10'
_chemical_formula_weight         493.88
_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'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-08 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.558(5)
_cell_length_b                   11.247(4)
_cell_length_c                   14.392(5)
_cell_measurement_reflns_used    5200
_cell_measurement_temperature    203
_cell_measurement_theta_max      27.457
_cell_measurement_theta_min      3.136
_cell_volume                     2356.5(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16630
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.457
_diffrn_reflns_theta_min         3.136
_exptl_absorpt_coefficient_mu    0.229
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Flack x determined using 1193 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(5)
_refine_ls_extinction_coef       0.018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5200
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.1402
_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^)+(0.0862P)^2^+19.4170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3273
_refine_ls_wR_factor_ref         0.3392
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                4132
_reflns_number_total             5200
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03885f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7121866--7121867.cif.'
_cod_original_cell_volume        2356.3(13)
_cod_original_formula_sum        'C18 H30 Cl F2 N O10 '
_cod_database_code               7121866
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              46080
_shelx_hkl_checksum              3067