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_4003915
_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         'C7 H14 N, O4 Re'
_chemical_formula_sum            'C7 H14 N O4 Re'
_chemical_formula_weight         362.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.448(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2799(4)
_cell_length_b                   9.0158(5)
_cell_length_c                   8.7582(6)
_cell_measurement_reflns_used    2443
_cell_measurement_temperature    300
_cell_measurement_theta_max      29.5810
_cell_measurement_theta_min      3.2330
_cell_volume                     495.42(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.786
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.786
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3660
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.515
_diffrn_reflns_theta_min         3.244
_exptl_absorpt_coefficient_mu    12.248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15508
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_description       block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.781
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details
;
 Flack x determined using 678 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2109
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0236P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_full    0.852
_reflns_Friedel_fraction_max     0.605
_reflns_number_gt                1815
_reflns_number_total             2109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c04220_si_002.cif
_cod_data_source_block           IsoQReO4_300K
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4003915
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              50727
_shelx_hkl_checksum              83234