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_7229706
_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         'C52 H52 N2 O4'
_chemical_formula_sum            'C52 H52 N2 O4'
_chemical_formula_weight         768.95
_chemical_name_systematic        nPrO-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
_audit_creation_date             2016-06-07
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-09-14 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.750(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0510(4)
_cell_length_b                   10.2594(3)
_cell_length_c                   17.3214(5)
_cell_measurement_reflns_used    11513
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      29.1050
_cell_measurement_theta_min      3.9220
_cell_volume                     2080.18(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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    -83.00  22.00   1.00    2.50    --   -9.43 -77.00-120.00  105
  2  \w    -20.00  30.00   1.00    2.50    --   -9.43 -99.00 -60.00   50
  3  \w    -20.00  30.00   1.00    2.50    --   -9.43 -99.00  90.00   50
  4  \w    -12.00  83.00   1.00    2.50    --   10.84  38.00 120.00   95
  5  \w    -12.00  83.00   1.00    2.50    --   10.84  38.00 150.00   95
  6  \w    -59.00  37.00   1.00    2.50    --   10.84 -57.00 -60.00   96
  7  \w    -62.00  33.00   1.00    2.50    --   10.84 -38.00 150.00   95
  8  \w    -36.00  61.00   1.00    2.50    --   -9.43  57.00  60.00   97
  9  \w    -70.00 -29.00   1.00    2.50    --   -9.43 133.00 160.75   41
 10  \w    -78.00 -34.00   1.00    2.50    --   -9.43 146.00   1.64   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0483662000
_diffrn_orient_matrix_UB_12      -0.0107393000
_diffrn_orient_matrix_UB_13      0.0158200000
_diffrn_orient_matrix_UB_21      -0.0344367000
_diffrn_orient_matrix_UB_22      0.0355297000
_diffrn_orient_matrix_UB_23      -0.0320148000
_diffrn_orient_matrix_UB_31      -0.0120543000
_diffrn_orient_matrix_UB_32      -0.0583323000
_diffrn_orient_matrix_UB_33      -0.0224190000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43687
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         3.072
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1111 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.9354.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and hexane by slow evaporation'
_exptl_crystal_size_max          0.549
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0038(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0361P)^2^+0.8752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3662
_reflns_number_total             4742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cp07682g2.cif
_cod_data_source_block           nr16004
_cod_depositor_comments
'Adding full bibliography for 7229705--7229708.cif.'
_cod_original_cell_volume        2080.17(12)
_cod_database_code               7229706
_chemical_oxdiff_formula         'C52 H52 N2 O4'
_chemical_oxdiff_usercomment     '@ 120 K nPrO_DATPA'
_olex2_refinement_description
;
;
_shelx_res_checksum              95655
_shelx_hkl_checksum              98228
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_submission    2016-06-01
_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 nPrO_DATPA
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.740