Effect of alkyl chain length on the properties of triphenylamine-based hole transport materials and their performance in perovskite solar cells.
Fuentes Pineda, Rosinda; Troughton, Joel; Planells, Miquel; Sanchez-Molina Santos, Irene; Muhith, Farmin; Nichol, Gary S.; Haque, Saif; Watson, Trystan; Robertson, Neil; Physical chemistry chemical physics : PCCP 20 (2018) 1252–1260; doi:10.1039/c7cp07682g

data_7229705
_publ_section_title
;
 Effect of alkyl chain length on the properties of triphenylamine-based
 hole transport materials and their performance in perovskite solar cells.
;
_journal_issue                   2
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              1252
_journal_page_last               1260
_journal_paper_doi               10.1039/c7cp07682g
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C48 H44 N2 O4'
_chemical_formula_sum            'C48 H44 N2 O4'
_chemical_formula_weight         712.85
_chemical_name_systematic        EtO-DATPA
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-06-25
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Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-09-14 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.468(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8398(3)
_cell_length_b                   18.2197(5)
_cell_length_c                   10.8932(3)
_cell_measurement_reflns_used    14665
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      29.5670
_cell_measurement_theta_min      3.4040
_cell_volume                     1920.41(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_environment      N~2~
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_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details
;
  1 omega  -12.00   83.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372   38.0000    0.0000 190

  2 omega  -20.00   51.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372  -99.0000   60.0000 142

  3 omega  -20.00   51.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372  -99.0000 -120.0000 142

  4 omega  -21.00   85.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372   77.0000  120.0000 212

  5 omega  -62.00   33.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372  -38.0000 -180.0000 190

  6 omega  -20.00   51.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372  -99.0000  -30.0000 142

  7 omega  -20.00    5.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372  -99.0000 -180.0000 50

  8 omega  -12.00   83.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372   38.0000 -120.0000 190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0608538000
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_diffrn_orient_matrix_UB_13      -0.0243597000
_diffrn_orient_matrix_UB_21      -0.0404582000
_diffrn_orient_matrix_UB_22      -0.0052131000
_diffrn_orient_matrix_UB_23      -0.0602441000
_diffrn_orient_matrix_UB_31      0.0056322000
_diffrn_orient_matrix_UB_32      0.0379551000
_diffrn_orient_matrix_UB_33      -0.0127276000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34735
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.756
_diffrn_reflns_theta_min         3.071
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.8
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_recrystallization_method
'The material was recrystallised from benzene by slow evaporation'
_exptl_crystal_size_max          0.2412
_exptl_crystal_size_mid          0.1591
_exptl_crystal_size_min          0.1398
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0482P)^2^+0.7761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4479
_reflns_number_total             5021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cp07682g2.cif
_cod_data_source_block           nr15006
_cod_depositor_comments
'Adding full bibliography for 7229705--7229708.cif.'
_cod_database_code               7229705
_chemical_oxdiff_formula         'C48 H44 N2 O4'
_chemical_oxdiff_usercomment     '@ 120 K EtO-DATPA'
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_shelx_res_checksum              29723
_shelx_hkl_checksum              21634
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-06-24
_olex2_date_sample_submission    2015-06-01
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id EtO-DATPA
_olex2_submission_special_instructions 'No special instructions were received'