Perovskite-type organic-inorganic hybrid NLO switches tuned by guest cations
Fu-Juan Geng; Lin Zhou; Ping-Ping Shi; Xiao-Li Wang; Xuan Zheng; Yi Zhang; Da-Wei Fu; Qiong Ye; Journal of Materials Chemistry C 5 (2017) 1529–1536; doi:10.1039/C6TC05105G

data_7235185
_publ_section_title
;
 Perovskite-type organic-inorganic hybrid NLO switches tuned by guest
 cations
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1529
_journal_page_last               1536
_journal_paper_doi               10.1039/C6TC05105G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C6 Mn N9, C8 H20 O P'
_chemical_formula_sum            'C14 H20 Mn N9 O P'
_chemical_formula_weight         416.30
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 127.560(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.391(13)
_cell_length_b                   15.81(2)
_cell_length_c                   15.482(15)
_cell_measurement_reflns_used    5263
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4198
_cell_measurement_theta_min      1.6594
_cell_volume                     2016(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0847
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16461
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.8759
_exptl_absorpt_correction_T_min  0.8634
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.785
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       0.066(4)
_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   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.1343
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+101.9335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3170
_refine_ls_wR_factor_ref         0.3438
_reflns_number_gt                2602
_reflns_number_total             3334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2017-5-1529.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235185