Fullerene-linked tetrabenzoporphyrins for solution-processed organic photovoltaics: flexible vs. rigid linkers
Tamura, Yuto; Kuzuhara, Daiki; Suzuki, Mitsuharu; Hayashi, Hironobu; Aratani, Naoki; Yamada, Hiroko; Journal of Materials Chemistry A 4 (2016) 15333–; doi:10.1039/C6TA06599F

data_7236349
_publ_section_title
;
 Fullerene-linked tetrabenzoporphyrins for solution-processed organic
 photovoltaics: flexible vs. rigid linkers
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              15333
_journal_paper_doi               10.1039/C6TA06599F
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C114 H30 N4 Zn'
_chemical_formula_sum            'C114 H30 N4 Zn'
_chemical_formula_weight         1520.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                86.692(10)
_cell_angle_beta                 88.631(8)
_cell_angle_gamma                79.903(9)
_cell_formula_units_Z            2
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_cell_length_b                   12.650(8)
_cell_length_c                   33.76(2)
_cell_measurement_reflns_used    2621
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      1.80
_cell_volume                     4214(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 29
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78203
_diffrn_reflns_av_R_equivalents  0.2460
_diffrn_reflns_av_unetI/netI     0.7000
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            16821
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         0.665
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.996
_exptl_transmission_factor_min   0.974
_refine_diff_density_max         0.948
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_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11233
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_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.3872
_refine_ls_R_factor_gt           0.1990
_refine_ls_shift/su_max          '< 0.001'
_refine_ls_shift/su_mean         '< 0.001'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3410
_refine_ls_wR_factor_ref         0.4152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1832
_reflns_number_total             11233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ta06599f2.cif
_cod_data_source_block           50619YT
_cod_original_cell_volume        4213(5)
_cod_database_code               7236349
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              47698
_shelx_hkl_checksum              18841
_platon_squeeze_void_probe_radius 1.20