A partially-planarised hole-transporting quart-p-phenylene for perovskite solar cells
Mora-Fuentes, Juan P.; Cortizo-Lacalle, Diego; Collavini, Silvia; Strutyński, Karol; Tress, Wolfgang R.; Saliba, Michael; Zakeeruddin, Shaik M.; Kosta, Ivet; Melle-Franco, Manuel; Grätzel, Michael; Delgado, Juan Luis; Mateo-Alonso, Aurelio; Journal of Materials Chemistry C 7 (2019) 4332–; doi:10.1039/C9TC01076A

data_7237780
_publ_section_title
;
 A partially-planarised hole-transporting quart-p-phenylene for perovskite
 solar cells
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4332
_journal_paper_doi               10.1039/C9TC01076A
_journal_volume                  7
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C64 H56 N2 O12'
_chemical_formula_sum            'C64 H56 N2 O12'
_chemical_formula_weight         1045.1
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-15T11:26:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-01-17 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.559(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.1955(7)
_cell_length_b                   11.4152(2)
_cell_length_c                   19.6629(4)
_cell_measurement_reflns_used    11096
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      74.03
_cell_measurement_theta_min      4.246
_cell_measurement_wavelength     1.54184
_cell_volume                     5505.3(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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_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   -119.00 -94.00   1.00    1.50    --  -41.33 -99.00 150.00   25
  2  \w   -116.00 -67.00   1.00    1.50    --  -41.33-161.00 -98.00   49
  3  \w   -117.00 -80.00   1.00    1.50    --  -41.33 -99.00-180.00   37
  4  \w     54.00 119.00   1.00    1.50    --   41.33 161.00 -69.00   65
  5  \w     58.00 117.00   1.00    1.50    --   41.33  38.00-120.00   59
  6  \w   -157.00-105.00   1.00    7.00    --  -83.00 -30.00 -30.00   52
  7  \w     30.00  55.00   1.00    7.00    --  108.36 -30.00  30.00   25
  8  \w     85.00 148.00   1.00    7.00    --  108.36  45.00-180.00   63
  9  \w     34.00 116.00   1.00    7.00    --  108.36-125.00-180.00   82
 10  \w     30.00  65.00   1.00    7.00    --  108.36 -30.00   0.00   35
 11  \w     32.00  59.00   1.00    7.00    --  108.36 -30.00 150.00   27
 12  \w     88.00 157.00   1.00    7.00    --  108.36  45.00 -90.00   69
 13  \w     34.00 138.00   1.00    7.00    --  108.36 -61.00 -90.00  104
 14  \w     45.00  99.00   1.00    7.00    --  108.36 -61.00  30.00   54
 15  \w   -124.00 -97.00   1.00    1.50    --  -41.33 -99.00  60.00   27
 16  \w    -37.00  -5.00   1.00    1.50    --   41.33 -77.00  30.00   32
 17  \w    -31.00  59.00   1.00    1.50    --   41.33 -57.00 120.00   90
 18  \w     88.00 113.00   1.00    1.50    --   41.33  77.00-120.00   25
 19  \w      8.00  40.00   1.00    1.50    --   41.33  77.00-120.00   32
 20  \w     26.00  74.00   1.00    1.50    --   41.33 -77.00  30.00   48
 21  \w   -155.00-103.00   1.00    7.00    --  -83.00-125.00-180.00   52
 22  \w     34.00  64.00   1.00    7.00    --  108.36 -45.00  60.00   30
 23  \w     34.00  61.00   1.00    7.00    --  108.36 -30.00  90.00   27
 24  \w     24.00 103.00   1.00    7.00    --  108.36 -94.00-150.00   79
 25  \w     61.00 153.00   1.00    7.00    --  108.36  15.00  30.00   92
 26  \w     48.00  75.00   1.00    7.00    --  108.36 -45.00-150.00   27
 27  \w     37.00  69.00   1.00    7.00    --  108.36 -94.00-120.00   32
 28  \w     77.00 108.00   1.00    7.00    --  108.36 -94.00-120.00   31
 29  \w     54.00 108.00   1.00    7.00    --  108.36 -94.00  30.00   54
 30  \w     85.00 122.00   1.00    7.00    --  108.36-125.00  30.00   37
 31  \w     79.00 105.00   1.00    7.00    --  108.36  61.00-180.00   26
 32  \w    131.00 158.00   1.00    7.00    --  108.36  15.00 -60.00   27
 33  \w     51.00  98.00   1.00    7.00    --  108.36  15.00 -60.00   47
;
_diffrn_measurement_device       'four-circle\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.006404
_diffrn_orient_matrix_UB_12      -0.0669827
_diffrn_orient_matrix_UB_13      -0.0645312
_diffrn_orient_matrix_UB_21      -0.0618454
_diffrn_orient_matrix_UB_22      0.0102433
_diffrn_orient_matrix_UB_23      -0.0414696
_diffrn_orient_matrix_UB_31      0.0091035
_diffrn_orient_matrix_UB_32      0.1166938
_diffrn_orient_matrix_UB_33      -0.033389
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.102
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47776
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         3.604
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.399
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         10425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.8613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0
_reflns_number_gt                7921
_reflns_number_total             10425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01076a2.cif
_cod_data_source_block           a20170041_jp16m
_cod_database_code               7237780