Hybrid benzidinium lead iodide perovskites with a 1D structure as photoinduced electron transfer photocatalysts
Peng, Yong; Albero, Josep; Álvarez, Eleuterio; García, Hermenegildo; Sustainable Energy & Fuels 3 (2019) 2356–; doi:10.1039/C9SE00182D

data_1555295
_publ_section_title
;
 Hybrid benzidinium lead iodide perovskites with a 1D structure as
 photoinduced electron transfer photocatalysts
;
_journal_issue                   9
_journal_name_full               'Sustainable Energy &amp; Fuels'
_journal_page_first              2356
_journal_paper_doi               10.1039/C9SE00182D
_journal_volume                  3
_journal_year                    2019
_chemical_formula_moiety         'I3 Pb, C6 H7 N, 2(C3 H7 N O)'
_chemical_formula_sum            'C12 H21 I3 N3 O2 Pb'
_chemical_formula_weight         827.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-03-13 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                97.876(4)
_cell_angle_beta                 106.389(4)
_cell_angle_gamma                104.083(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0816(8)
_cell_length_b                   12.3906(12)
_cell_length_c                   12.9013(11)
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.68
_cell_volume                     1172.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15886
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.676
_exptl_absorpt_coefficient_mu    11.151
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_description       needle
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.484
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4246
_refine_ls_number_restraints     352
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0892P)^2^+5.4792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3842
_reflns_number_total             4246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9se00182d2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1172.40(19)
_cod_database_code               1555295
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.095
_shelx_estimated_absorpt_t_max   0.606
_shelx_res_checksum              25498