Indolo[3,2-b]indole-based crystalline hole-transporting material for highly efficient perovskite solar cells.
Cho, Illhun; Jeon, Nam Joong; Kwon, Oh Kyu; Kim, Dong Won; Jung, Eui Hyuk; Noh, Jun Hong; Seo, Jangwon; Seok, Sang Il; Park, Soo Young; Chemical science 8 (2017) 734–741; doi:10.1039/c6sc02832b

data_1544032
_publ_section_title
;
 Indolo[3,2-b]indole-based crystalline hole-transporting material for
 highly efficient perovskite solar cells.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              734
_journal_page_last               741
_journal_paper_doi               10.1039/c6sc02832b
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C27 H32 F N S2'
_chemical_formula_weight         453.66
_chemical_name_systematic        4H4TIDIDF
_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_creation_method           SHELXL-97
_audit_update_record
;
2016-02-12 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                68.191(1)
_cell_angle_beta                 82.836(1)
_cell_angle_gamma                80.889(1)
_cell_formula_units_Z            2
_cell_length_a                   5.5352(1)
_cell_length_b                   13.7138(2)
_cell_length_c                   17.7912(3)
_cell_measurement_reflns_used    5202
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.36
_cell_volume                     1234.83(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6148
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6148
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0756
_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^)+(0.1547P)^2^+0.2534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2440
_refine_ls_wR_factor_ref         0.2884
_reflns_number_gt                3382
_reflns_number_total             6148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc02832b2.cif
_cod_data_source_block           20150709_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544032.cif.

 Adding full bibliography for 1544032.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1544032