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_4343418
_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         'C58 H52 Fe N6, C18 H36 K N2 O6, 3(C H2 Cl2)'
_chemical_formula_sum            'C39.5 H47 Cl3 Fe0.5 K0.5 N4 O3'
_chemical_formula_weight         779.63
_chemical_name_common            '[Fe(TMP)(CN)2][K(222)]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_cell_length_c                   26.9709(7)
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_cell_measurement_theta_min      2.3640
_cell_volume                     3950.04(19)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_min       -39
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_exptl_crystal_colour            'dark red'
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+2.3349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             26482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00780_si_002.cif
_cod_data_source_block           bcn2311
_cod_depositor_comments
'Adding full bibliography for 4343414--4343420.cif.'
_cod_original_formula_sum        'C39.50 H47 Cl3 Fe0.50 K0.50 N4 O3'
_cod_database_code               4343418
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              91162
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