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_4003916
_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_moiety         'C8 H16 N, O4 Re'
_chemical_formula_sum            'C8 H16 N O4 Re'
_chemical_formula_weight         376.43
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   23.5948(5)
_cell_length_b                   23.5948(5)
_cell_length_c                   10.6826(3)
_cell_measurement_reflns_used    5425
_cell_measurement_temperature    300
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.14416
_cell_volume                     5150.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15579
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.262
_diffrn_reflns_theta_min         1.726
_exptl_absorpt_coefficient_mu    10.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14416
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_description       prism
_exptl_crystal_F_000             5529
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.896
_refine_diff_density_min         -5.268
_refine_diff_density_rms         0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         3287
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1169P)^2^+244.8342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2425
_reflns_number_total             3287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c04220_si_003.cif
_cod_data_source_block           '[N-Me-IsoQ]ReO4_300K'
_cod_original_cell_volume        5150.4(3)
_cod_database_code               4003916
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              75505
_shelx_hkl_checksum              19154