A simple spiro-type hole transporting material for efficient perovskite solar cells
Ganesan, Paramaguru; Fu, Kunwu; Gao, Peng; Raabe, Ines; Schenk, Kurt; Scopelliti, Rosario; Luo, Jingshan; Wong, Lydia H.; Grätzel, Michael; Nazeeruddin, Mohammad Khaja; Energy Environ. Sci. 8 (2015) 1986–; doi:10.1039/C4EE03773A

data_1519451
_publ_section_title
;
 A simple spiro-type hole transporting material for efficient perovskite
 solar cells
;
_journal_issue                   7
_journal_name_full               'Energy Environ. Sci.'
_journal_page_first              1986
_journal_paper_doi               10.1039/C4EE03773A
_journal_volume                  8
_journal_year                    2015
_chemical_formula_moiety         'C81 H68 N4 O8, 0.5(C6 H5 Cl)'
_chemical_formula_sum            'C84 H70.5 Cl0.5 N4 O8'
_chemical_formula_weight         1281.67
_chemical_name_common            Spiro-OMeTAD
_chemical_name_systematic
2,2,7,7-tetrakis(N,N-di-p-methoxyphenylamine)-9,9-spirobifluorene
_chemical_properties_physical    'Air-sensitive, Photo-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13d0p6
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-15 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                75.200(4)
_cell_angle_beta                 85.670(4)
_cell_angle_gamma                75.891(4)
_cell_formula_units_Z            2
_cell_length_a                   13.1111(7)
_cell_length_b                   16.1465(7)
_cell_length_c                   16.9214(9)
_cell_measurement_reflns_used    7769
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.4860
_cell_measurement_theta_min      3.1920
_cell_volume                     3358.6(3)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Oxford Diffraction, KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23601
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.26
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1350
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chlorobenzene'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         13584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0471P)^2^+1.1383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                10800
_reflns_number_total             13584
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {406555d7-01b2-4c15-b423-b74b640a24b1}
_cod_data_source_file            c4ee03773a2.cif
_cod_data_source_block           ines1
_cod_depositor_comments
'Adding full bibliography for 1519450--1519451.cif.'
_cod_original_formula_sum        'C84 H70.50 Cl0.50 N4 O8'
_cod_database_code               1519451