Behind the scenes: insights into the structural properties of amide-based hole-transporting materials for lead-free perovskite solar cells
Wolf, Florian; Sirtl, Maximilian T.; Klenk, Sebastian; Wurzenberger, Maximilian H. H.; Armer, Melina; Dörflinger, Patrick; Ganswindt, Patrick; Guntermann, Roman; Dyakonov, Vladimir; Bein, Thomas; CrystEngComm 25 (2023) 3142–3149; doi:10.1039/D2CE01512A

data_7246806
_publ_section_title
;
 Behind the scenes: insights into the structural properties of amide-based
 hole-transporting materials for lead-free perovskite solar cells
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3142
_journal_page_last               3149
_journal_paper_doi               10.1039/D2CE01512A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '	C48 H42 N4 O8 S, C2 H6 O S'
_chemical_formula_sum            'C50 H48 N4 O9 S2'
_chemical_formula_weight         913.04
_chemical_name_common            'Name eingeben'
_chemical_name_systematic        EDOT-Amide-TPA
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-11-14
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-11-04 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                104.624(5)
_cell_angle_beta                 95.034(5)
_cell_angle_gamma                94.905(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7358(5)
_cell_length_b                   14.8013(9)
_cell_length_c                   20.4291(12)
_cell_measurement_reflns_used    2077
_cell_measurement_temperature    129(2)
_cell_measurement_theta_max      27.3340
_cell_measurement_theta_min      4.3130
_cell_volume                     2240.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      129(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -17.00  19.00   1.00   50.00    --  -24.10 -99.00 -60.00   36
  2  \w    -19.00  19.00   1.00   50.00    --  -24.10 -99.00-120.00   38
  3  \w      6.00  96.00   1.00   50.00    --   25.20  57.00-120.00   90
  4  \w    -41.00  49.00   1.00   50.00    --   25.20 -57.00   0.00   90
  5  \w    -46.00 -16.00   1.00   50.00    --   25.20 -77.00 120.00   30
  6  \w     19.00  45.00   1.00   50.00    --   25.20 -77.00 120.00   26
  7  \w     54.00  77.00   1.00   50.00    --   25.20 179.00  30.00   23
  8  \w      2.00  96.00   1.00   50.00    --   25.20  57.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0177682000
_diffrn_orient_matrix_UB_12      0.0356398000
_diffrn_orient_matrix_UB_13      0.0310639000
_diffrn_orient_matrix_UB_21      0.0831168000
_diffrn_orient_matrix_UB_22      0.0129283000
_diffrn_orient_matrix_UB_23      -0.0091699000
_diffrn_orient_matrix_UB_31      -0.0368495000
_diffrn_orient_matrix_UB_32      0.0323580000
_diffrn_orient_matrix_UB_33      -0.0159840000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.1365
_diffrn_reflns_av_unetI/netI     0.1261
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17423
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         4.135
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.157
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0209P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5166
_reflns_number_total             9151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01512a2.cif
_cod_data_source_block           nx450
_cod_depositor_comments          'Adding full bibliography for 7246806.cif.'
_cod_database_code               7246806
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              65916