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_7121867
_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_sum            'C18 H30 Cl F2 N O10'
_chemical_formula_weight         493.88
_space_group_crystal_system      orthorhombic
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_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   difmap
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_audit_update_record
;
2018-05-14 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'Rigaku oxford synergy Xtalab'
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_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
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_exptl_absorpt_correction_T_min  0.81626
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
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_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details
;
 Flack x determined using 1244 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.0025(6)
_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   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5598
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0487P)^2^+0.2375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_full    0.841
_reflns_Friedel_fraction_max     0.591
_reflns_number_gt                3473
_reflns_number_total             5598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03885f2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7121866--7121867.cif.'
_cod_database_code               7121867
_shelx_shelxl_version_number     2014/7
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_shelx_hkl_checksum              15514