Effect of the triazole ring in zinc porphyrin-fullerene dyads on the charge transfer processes in NiO-based devices.
Nikolaou, Vasilis; Plass, Fabian; Planchat, Aurélien; Charisiadis, Asterios; Charalambidis, Georgios; Angaridis, Panagiotis A.; Kahnt, Axel; Odobel, Fabrice; Coutsolelos, Athanassios G.; Physical chemistry chemical physics : PCCP 20 (2018) 24477–24489; doi:10.1039/c8cp04060e

data_7231531
_publ_section_title
;
 Effect of the triazole ring in zinc porphyrin-fullerene dyads on the
 charge transfer processes in NiO-based devices.
;
_journal_issue                   37
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              24477
_journal_page_last               24489
_journal_paper_doi               10.1039/c8cp04060e
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C38 H34 N4'
_chemical_formula_weight         546.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-07 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.54(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.658(3)
_cell_length_b                   13.839(3)
_cell_length_c                   8.1732(16)
_cell_measurement_reflns_used    5662
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      1.517
_cell_volume                     1518.8(6)
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_number            5662
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_min         2.931
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0560P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2154
_reflns_number_total             3754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp04060e2.cif
_cod_data_source_block           vn075
_cod_depositor_comments          'Adding full bibliography for 7231531.cif.'
_cod_original_cell_volume        1518.7(5)
_cod_database_code               7231531
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              99104