High-Temperature Switchable Nonlinear Optical and Dielectric Material Revealed by Molecular Modification
Xie, Yongfa; Zheng, Jingjing; Zheng, Kuangqi; Liu, Qing; Duan, Jie; Chen, Wei; Shao, Shuke; Cai, Hu; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.0c04220

data_4003914
_publ_section_title
;
 High-Temperature Switchable Nonlinear Optical and Dielectric Material
 Revealed by Molecular Modification
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c04220
_journal_year                    2021
_chemical_formula_sum            'C8 H16 N O4 Re'
_chemical_formula_weight         376.42
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   23.4935(10)
_cell_length_b                   23.4935(10)
_cell_length_c                   10.6077(7)
_cell_measurement_reflns_used    2319
_cell_measurement_temperature    333
_cell_measurement_theta_max      27.9460
_cell_measurement_theta_min      1.8020
_cell_volume                     5070.5(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4829
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.165
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    10.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10664
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_description       prism
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.382
_refine_diff_density_min         -1.814
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1994
_refine_ls_number_restraints     320
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0696
_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^)+(0.1156P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1513
_reflns_number_total             1994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c04220_si_004.cif
_cod_data_source_block           '[N-Me-IsoQH]ReO4_333K'
_cod_database_code               4003914
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.358
_shelx_estimated_absorpt_t_max   0.412
_shelx_res_checksum              38312
_shelx_hkl_checksum              99459