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_1519450
_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_sum            'C93 H80 N4 O24 S2'
_chemical_formula_weight         1701.73
_chemical_name_common            Spiro-OMeTABPDOT
_chemical_name_systematic
'4,4',4'',4'''-(2H,2'H,4H,4'H-3,3'-spiro-bi[thieno[3,4-b][1,4]dioxepine]-6, 6',8,8'-tetrayl)tetrakis(N,N-bis(4-methoxyphenyl)aniline)'
_chemical_properties_physical    Photo-sensitive
_space_group_IT_number           9
_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_block_doi                 10.5517/cc13d0n5
_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                90.00
_cell_angle_beta                 109.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.879(9)
_cell_length_b                   9.5887(19)
_cell_length_c                   25.050(5)
_cell_measurement_temperature    170(2)
_cell_volume                     9908(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1446
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13303
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.063
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3560
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(11)
_refine_ls_extinction_coef       0.00044(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.1553
_refine_ls_shift/su_max          0.400
_refine_ls_shift/su_mean         0.076
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3446
_refine_ls_wR_factor_ref         0.3809
_reflns_number_gt                3108
_reflns_number_total             5160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ee03773a2.cif
_cod_data_source_block           prvui
_cod_depositor_comments
'Adding full bibliography for 1519450--1519451.cif.'
_cod_original_cell_volume        9908(3)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               1519450