A Three-Dimensional Molecular Perovskite Ferroelastic with Two-Step Switching of Quadratic Nonlinear Optical Properties Tuned by Molecular Chiral Design.
Liu, Zhi-Bo; He, Lei; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei; The journal of physical chemistry letters 11 (2020) 7960–7965; doi:10.1021/acs.jpclett.0c02235

data_8000451
_publ_section_title
;
 A Three-Dimensional Molecular Perovskite Ferroelastic with Two-Step
 Switching of Quadratic Nonlinear Optical Properties Tuned by Molecular
 Chiral Design.
;
_journal_issue                   19
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              7960
_journal_page_last               7965
_journal_paper_doi               10.1021/acs.jpclett.0c02235
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety
'4(C6 Mn N9), C12 H20 N O4, C12 H12 N O4, 2(C10 H10 N O2), 4(C H)'
_chemical_formula_sum            'C72 H64 Mn4 N40 O12'
_chemical_formula_weight         1901.33
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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            2
_cell_length_a                   16.1196(3)
_cell_length_b                   16.1196(3)
_cell_length_c                   17.5219(6)
_cell_measurement_reflns_used    7661
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      30.2590
_cell_measurement_theta_min      2.5290
_cell_volume                     4552.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18879
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.620
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.55(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.1260
_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^)+(0.0200P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2778
_refine_ls_wR_factor_ref         0.2839
_reflns_number_gt                3406
_reflns_number_total             3990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz0c02235_si_002.cif
_cod_data_source_block           1-143K
_cod_depositor_comments
'Adding full bibliography for 8000451--8000455.cif.'
_cod_original_sg_symbol_Hall     P-42n
_cod_original_sg_symbol_H-M      P-421c
_cod_database_code               8000451