Side-chain engineering in a thermal precursor approach for efficient photocurrent generation
Takahashi, Kohtaro; Kumagai, Daichi; Yamada, Naoya; Kuzuhara, Daiki; Yamaguchi, Yuji; Aratani, Naoki; Koganezawa, Tomoyuki; Koshika, Sota; Yoshimoto, Noriyuki; Masuo, Sadahiro; Suzuki, Mitsuharu; Nakayama, Ken-ichi; Yamada, Hiroko; Journal of Materials Chemistry A 5 (2017) 14003–; doi:10.1039/C7TA04162D

data_7236598
_publ_section_title
;
 Side-chain engineering in a thermal precursor approach for efficient
 photocurrent generation
;
_journal_issue                   27
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              14003
_journal_paper_doi               10.1039/C7TA04162D
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C108 H114 N8 O4 S4, 4.5(C2 H4 Cl2)'
_chemical_formula_sum            'C117 H132 Cl9 N8 O4 S4'
_chemical_formula_weight         2161.59
_chemical_name_common            C6-DPP-CP
_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
;
2016-07-11 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                106.590(8)
_cell_angle_beta                 100.966(9)
_cell_angle_gamma                109.185(7)
_cell_formula_units_Z            2
_cell_length_a                   17.452(10)
_cell_length_b                   17.834(10)
_cell_length_c                   20.187(11)
_cell_measurement_reflns_used    3347
_cell_measurement_temperature    90
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      2.22
_cell_volume                     5400(5)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.1491
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23951
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        23.500
_diffrn_reflns_theta_max         23.500
_diffrn_reflns_theta_min         1.301
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       prism
_exptl_crystal_F_000             2278
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloroethane, hexane'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1290
_refine_ls_number_reflns         15747
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1978
_refine_ls_R_factor_gt           0.1093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2730
_refine_ls_wR_factor_ref         0.3568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7314
_reflns_number_total             15747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta04162d2.cif
_cod_data_source_block           40331KT_0m
_cod_database_code               7236598
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              55927
_shelx_hkl_checksum              62907