Structure and function relationships in alkylammonium lead(ii) iodide solar cells
Safdari, Majid; Fischer, Andreas; Xu, Bo; Kloo, Lars; Gardner, James M.; Journal of Materials Chemistry A 3 (2015) 9201–; doi:10.1039/C4TA06174H

data_7235831
_publ_section_title
;
 Structure and function relationships in alkylammonium lead(ii) iodide
 solar cells
;
_journal_issue                   17
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              9201
_journal_paper_doi               10.1039/C4TA06174H
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'I3 Pb, C4 H6 O2, C3 H10 N'
_chemical_formula_sum            'C7 H16 I3 N O2 Pb'
_chemical_formula_weight         734.10
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-08 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.773(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7703(9)
_cell_length_b                   12.3805(8)
_cell_length_c                   8.0711(6)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      6.6
_cell_volume                     1585.3(2)
_computing_cell_refinement       Dirax
_computing_data_collection       Collect(Nonius)
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    Diamond
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20621
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         5.05
_exptl_absorpt_coefficient_mu    16.468
_exptl_absorpt_correction_T_max  0.061
_exptl_absorpt_correction_T_min  0.030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.882
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.194(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         4472
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+21.7695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                4226
_reflns_number_total             4472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta06174h2.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7235831