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_4343420
_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
'(C46 H28 Fe N6),(C18 H36 K N2 O6),3(C H2 Cl2), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C67.5 H71 Cl7 Fe K N8 O6'
_chemical_formula_weight         1433.42
_chemical_name_common            '[K(K222)][Fe(TPP)(CN)2]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                69.834(2)
_cell_angle_beta                 73.549(2)
_cell_angle_gamma                80.577(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0118(7)
_cell_length_b                   14.3881(7)
_cell_length_c                   18.9426(9)
_cell_measurement_reflns_used    8902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1289
_cell_measurement_theta_min      2.2210
_cell_volume                     3428.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Ortep3
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            149604
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
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_diffrn_reflns_theta_max         30.275
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_exptl_absorpt_coefficient_mu    0.610
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_exptl_absorpt_correction_T_min  0.8429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       Triclinic
_exptl_crystal_F_000             1488
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_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.802
_refine_diff_density_min         -1.687
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         20263
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0670
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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^)+(0.0592P)^2^+3.5694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                15976
_reflns_number_total             20263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00780_si_002.cif
_cod_data_source_block           kh081
_cod_depositor_comments
'Adding full bibliography for 4343414--4343420.cif.'
_cod_original_formula_sum        'C67.50 H71 Cl7 Fe K N8 O6'
_cod_database_code               4343420
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.903
_shelx_res_checksum              95780
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