Organometallic-Based Hybrid Perovskite Piezoelectrics with a Narrow Band Gap.
Zhang, Zhi-Xu; Zhang, Han-Yue; Zhang, Wei; Chen, Xiao-Gang; Wang, Hui; Xiong, Ren-Gen; Journal of the American Chemical Society 142 (2020) 17787–17794; doi:10.1021/jacs.0c09288

data_4135270
_publ_section_title
;
 Organometallic-Based Hybrid Perovskite Piezoelectrics with a Narrow Band
 Gap.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17787
_journal_page_last               17794
_journal_paper_doi               10.1021/jacs.0c09288
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C14 H20 Fe N, I3 Pb'
_chemical_formula_sum            'C14 H20 Fe I3 N Pb'
_chemical_formula_weight         846.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.798(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.8959(16)
_cell_length_b                   10.0928(5)
_cell_length_c                   7.9440(4)
_cell_measurement_reflns_used    5330
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6610
_cell_measurement_theta_min      2.4470
_cell_volume                     2071.70(19)
_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)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(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_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5717
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.570
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    13.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.713
_exptl_crystal_description       Flake
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.130
_refine_diff_density_min         -2.724
_refine_diff_density_rms         0.353
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.082(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1118P)^2^+31.8915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1764
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3004
_reflns_number_total             3207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c09288_si_004.cif
_cod_data_source_block           (FMTMA)PbI3
_cod_depositor_comments
'Adding full bibliography for 4135269--4135271.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C14 H20 Fe I3 N Pb '
_cod_database_code               4135270
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              61886
_shelx_hkl_checksum              54849