A novel water-resistant and thermally stable black lead halide perovskite, phenyl viologen lead iodide C<sub>22</sub>H<sub>18</sub>N<sub>2</sub>(PbI<sub>3</sub>)<sub>2</sub>.
Latini, Alessandro; Quaranta, Simone; Menchini, Francesca; Lisi, Nicola; Di Girolamo, Diego; Tarquini, Ombretta; Colapietro, Marcello; Barba, Luisa; Demitri, Nicola; Cassetta, Alberto; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2616–2627; doi:10.1039/c9dt04148f

data_7703423
_publ_section_title
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 A novel water-resistant and thermally stable black lead halide
 perovskite, phenyl viologen lead iodide
 C<sub>22</sub>H<sub>18</sub>N<sub>2</sub>(PbI<sub>3</sub>)<sub>2</sub>.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2616
_journal_page_last               2627
_journal_paper_doi               10.1039/c9dt04148f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C11 H9 I3 N Pb'
_chemical_formula_sum            'C11 H9 I3 N Pb'
_chemical_formula_weight         743.08
_chemical_melting_point          605
_chemical_name_systematic        'phenyl viologen lead (II) iodide'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-02 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                107.85(3)
_cell_angle_beta                 93.47(3)
_cell_angle_gamma                98.10(3)
_cell_formula_units_Z            2
_cell_length_a                   4.530(1)
_cell_length_b                   12.610(3)
_cell_length_c                   14.680(3)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.748
_cell_measurement_theta_min      1.444
_cell_volume                     785.4(3)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
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_diffrn_reflns_number            5038
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         31.748
_diffrn_reflns_theta_min         1.444
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.828
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.142
_exptl_crystal_description       'Thick rods'
_exptl_crystal_F_000             646
_exptl_crystal_preparation       'low band gap semiconductor'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_refine_diff_density_max         6.629
_refine_diff_density_min         -2.365
_refine_diff_density_rms         0.948
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1424P)^2^+20.0298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2671
_refine_ls_wR_factor_ref         0.2697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4580
_reflns_number_total             5038
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           PhVPI
_cod_depositor_comments          'Adding full bibliography for 7703423.cif.'
_cod_database_code               7703423
_publcif_datablock.id            {f35dce63-f7ec-4bda-98a8-2145862da967}
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