Solution-Processed BiI3Thin Films for Photovoltaic Applications: Improved Carrier Collection via Solvent Annealing
Hamdeh, Umar H.; Nelson, Rainie D.; Ryan, Bradley J.; Bhattacharjee, Ujjal; Petrich, Jacob W.; Panthani, Matthew G.; Chemistry of Materials 28 (2016) 6567–; doi:10.1021/acs.chemmater.6b02347

data_4002681
_publ_section_title
;
 Solution-Processed BiI3Thin Films for Photovoltaic Applications: Improved
 Carrier Collection via Solvent Annealing
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6567
_journal_paper_doi               10.1021/acs.chemmater.6b02347
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'C24 H56 Bi N8 O8, Bi3 I12'
_chemical_formula_sum            'C24 H56 Bi4 I12 N8 O8'
_chemical_formula_weight         2943.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 117.8260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1588(10)
_cell_length_b                   30.997(2)
_cell_length_c                   15.7999(10)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      26.8527
_cell_measurement_theta_min      2.4516
_cell_volume                     6565.6(7)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ' full spere \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            70331
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         1.31
_diffrn_source                   'X-ray tuve'
_diffrn_source_type              'Sealed tube'
_exptl_absorpt_coefficient_mu    16.370
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5152
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.801
_refine_diff_density_min         -1.635
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         17019
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+26.0038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                12256
_reflns_number_total             17019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b02347_si_001.cif
_cod_data_source_block           Pan006
_cod_database_code               4002681
_shelx_res_checksum              22274
_shelx_hkl_checksum              87011