Molecular engineering of porphyrin dyes and copper complexes for enhanced dye regeneration toward high-performance dye-sensitized solar cells using copper(i/ii) redox shuttles.
Zhang, Yuzhe; Higashino, Tomohiro; Namikawa, Keigo; Osterloh, W. Ryan; Imahori, Hiroshi; Chemical science 16 (2025) 15004–15014; doi:10.1039/d5sc03537f

data_1575150
_publ_section_title
;
 Molecular engineering of porphyrin dyes and copper complexes for enhanced
 dye regeneration toward high-performance dye-sensitized solar cells using
 copper(i/ii) redox shuttles.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              15004
_journal_page_last               15014
_journal_paper_doi               10.1039/d5sc03537f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '0.25(C28 H32 Cu N4 O4), 0.25(C2 F6 N O4 S2)'
_chemical_formula_sum            'C7.5 H8 Cu0.25 F1.5 N1.25 O2 P0 S0.5'
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_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2025-05-14 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
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_cell_volume                     3508.1(16)
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_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       prism
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_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^)+(0.1042P)^2^+30.6453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1835
_reflns_number_total             2055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03537f2.cif
_cod_data_source_block           0928na
_cod_depositor_comments
'Adding full bibliography for 1575150--1575152.cif.'
_cod_original_formula_sum        'C7.50 H8 Cu0.25 F1.50 N1.25 O2 P0 S0.50'
_cod_database_code               1575150
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.922
_shelxl_version_number           2014-3
_shelx_res_checksum              13195
_shelx_hkl_checksum              84031