Exceptional Three-Level Switching Behaviors of Quadratic Nonlinear Optical Properties in a Tristable Molecule-Based Dielectric
Ji, Chengmin; Wang, Sasa; Liu, Sijie; Sun, Zhihua; Zhang, Jing; Li, Lina; Luo, Junhua; Chemistry of Materials 29 (2017) 3251–; doi:10.1021/acs.chemmater.7b00524

data_4002752
_publ_section_title
;
 Exceptional Three-Level Switching Behaviors of Quadratic Nonlinear
 Optical Properties in a Tristable Molecule-Based Dielectric
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3251
_journal_paper_doi               10.1021/acs.chemmater.7b00524
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'C2 Cl3 O2, C6 H16 N'
_chemical_formula_sum            'C8 H16 Cl3 N O2'
_chemical_formula_weight         264.57
_chemical_name_common            'dipropylammonium trichloroacetate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.60820(10)
_cell_length_b                   16.5540(3)
_cell_length_c                   17.9068(3)
_cell_measurement_reflns_used    5642
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0370
_cell_measurement_theta_min      3.6310
_cell_volume                     2551.72(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8860
_diffrn_reflns_theta_full        76.25
_diffrn_reflns_theta_max         76.25
_diffrn_reflns_theta_min         3.64
_diffrn_standards_number         9005
_exptl_absorpt_coefficient_mu    6.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.482(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+2.4517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                4346
_reflns_number_total             4536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b00524_si_004.cif
_cod_data_source_block           DPA-TCA(100K)
_cod_database_code               4002752