(TTF)Pb2I5: A Radical Cation-Stabilized Hybrid Lead Iodide with Synergistic Optoelectronic Signatures
Evans, Hayden A.; Lehner, Anna J.; Labram, John G.; Fabini, Douglas H.; Barreda, Omar; Smock, Sara R.; Wu, Guang; Chabinyc, Michael L.; Seshadri, Ram; Wudl, Fred; Chemistry of Materials 28 (2016) 3607–; doi:10.1021/acs.chemmater.6b00633

data_4003233
_publ_section_title
;
 (TTF)Pb2I5: A Radical Cation-Stabilized Hybrid Lead Iodide with
 Synergistic Optoelectronic Signatures
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3607
_journal_paper_doi               10.1021/acs.chemmater.6b00633
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C6 I5 Pb2 S4'
_chemical_formula_weight         1249.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.25(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.90(3)
_cell_length_b                   7.972(10)
_cell_length_c                   20.23(2)
_cell_measurement_temperature    299(2)
_cell_volume                     2047(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1371
_diffrn_reflns_av_unetI/netI     0.1893
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13229
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.604
_exptl_absorpt_coefficient_mu    24.344
_exptl_absorpt_correction_T_max  0.544
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.051
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         4124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.2030
_refine_ls_R_factor_gt           0.0643
_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^)+(0.0204P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1688
_reflns_number_total             4124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b00633_si_002.cif
_cod_data_source_block           TTFPb2I5
_cod_original_cell_volume        2048(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4003233
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              74792
_shelx_hkl_checksum              17033