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_8000455
_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         'C6 Mn N9, C12 H8 N O'
_chemical_formula_sum            'C18 H8 Mn N10 O'
_chemical_formula_weight         435.28
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2n'
_space_group_name_H-M_alt        'P n a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_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            4
_cell_length_a                   11.6485(6)
_cell_length_b                   12.2688(5)
_cell_length_c                   16.6697(7)
_cell_measurement_reflns_used    6194
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      30.0910
_cell_measurement_theta_min      2.6880
_cell_volume                     2382.32(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10949
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.580
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.308
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0228(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.1372
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+20.6612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3015
_refine_ls_wR_factor_ref         0.3036
_reflns_number_gt                1845
_reflns_number_total             2058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz0c02235_si_006.cif
_cod_data_source_block           2-301K
_cod_depositor_comments
'Adding full bibliography for 8000451--8000455.cif.'
_cod_original_sg_symbol_H-M      Pnam
_cod_database_code               8000455