Structure and properties of radical anion and dianion salts of organic dye trans-perinone and its mixed salt with gallium(iii) phthalocyanine
Faraonov, Maxim A.; Romanenko, Nikita R.; Mikhailenko, Maxim V.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Konarev, Dmitri V.; New Journal of Chemistry 45 (2021) 13599–13607; doi:10.1039/D1NJ01636A

data_7060764
_publ_section_title
;
 Structure and properties of radical anion and dianion salts of organic
 dye trans-perinone and its mixed salt with gallium(iii) phthalocyanine
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13599
_journal_page_last               13607
_journal_paper_doi               10.1039/D1NJ01636A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety
'2(C32 H16 N8 Ga Cl), C26 H12 N4 O2, 2(C18 H36 K N2 O6), 6(C6 H4 Cl2)'
_chemical_formula_sum            'C81 H70 Cl7 Ga K N12 O7'
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_space_group_name_Hall           '-P 1'
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;
2021-02-16 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
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'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       plate
_exptl_crystal_F_000             1730
_exptl_crystal_size_max          0.450
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_refine_ls_R_factor_gt           0.0301
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+2.5443P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
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_reflns_number_gt                15567
_reflns_number_total             16561
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Pigment-2CryptK-2GaPcCl-6DCB
_cod_depositor_comments
'Adding full bibliography for 7060762--7060764.cif.'
_cod_database_code               7060764
_shelx_estimated_absorpt_t_min   0.734
_shelx_estimated_absorpt_t_max   0.898
_shelxl_version_number           2013-2
_shelx_res_checksum              28298