Nonlinear Optical and Photoluminescence Bistable Responses Accompanied by Tunable Dielectric Behaviors in Crown Inclusions
Jiang, Fan; Wang, Chang-Feng; Wu, Ya-Xing; Li, Hui-Hui; Shi, Chao; Ye, Heng-Yun; Zhang, Yi; The Journal of Physical Chemistry C  (2020) –; doi:10.1021/acs.jpcc.0c01122

data_1557427
_publ_section_title
;
 Nonlinear Optical and Photoluminescence Bistable Responses Accompanied by
 Tunable Dielectric Behaviors in Crown Inclusions
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.0c01122
_journal_year                    2020
_chemical_formula_moiety         'C12 H24 O6, C7 H9 Cl N, Cl O4'
_chemical_formula_sum            'C19 H33 Cl2 N O10'
_chemical_formula_weight         506.36
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.5144(4)
_cell_length_b                   22.5809(5)
_cell_length_c                   11.9905(3)
_cell_measurement_reflns_used    20585
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      30.2220
_cell_measurement_theta_min      2.4850
_cell_volume                     4742.13(19)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      128(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.989
_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  0.0309
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25378
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.495
_exptl_absorpt_coefficient_mu    0.327
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.193
_refine_ls_abs_structure_details
;
 Flack x determined using 3532 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.233(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8020
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.1454
_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^)+120.2100P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2981
_refine_ls_wR_factor_ref         0.2988
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                7897
_reflns_number_total             8020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp0c01122_si_005.cif
_cod_data_source_block           jf_170801_1_128k
_cod_database_code               1557427
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.959
_shelxl_version_number           2013-2
_shelx_res_checksum              74657
_shelx_hkl_checksum              66026