Bis(cyano) Iron(III) Porphyrinates: What Is the Ground State?
Li, Jianfeng; Noll, Bruce C.; Schulz, Charles E.; Scheidt, W. Robert; Inorganic chemistry 54 (2015) 6472–6485; doi:10.1021/acs.inorgchem.5b00780

data_4343414
_publ_section_title
;
 Bis(cyano) Iron(III) Porphyrinates: What Is the Ground State?
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6472
_journal_page_last               6485
_journal_paper_doi               10.1021/acs.inorgchem.5b00780
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'0.5(Fe N6 C46 H28), 0.5(Fe N6 C46 H28), C12 H24 K O6, 3.5(C H2 Cl2)'
_chemical_formula_sum            'C61.5 H59 Cl7 Fe K N6 O6'
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_chemical_name_common            '[K(18-crown-6)][Fe(TPP)(CN)2]'
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_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+3.8340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             21951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00780_si_002.cif
_cod_data_source_block           bcn1543
_cod_depositor_comments
'Adding full bibliography for 4343414--4343420.cif.'
_cod_original_cell_volume        3068.10(6)
_cod_original_formula_sum        'C61.50 H59 Cl7 Fe K N6 O6'
_cod_database_code               4343414
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.839
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