New Insights on the Electronic and Molecular Structure of Cyanide-Ligated Iron(III) Porphyrinates
Jianfeng Li; Bruce C. Noll; Charles E. Schulz; W. Robert Scheidt; Inorganic Chemistry 46 (2007) 2286–2298; doi:10.1021/ic061463u

data_4306987
_publ_section_title
;
New Insights on the Electronic and Molecular Structure of Cyanide-Ligated
Iron(III) Porphyrinates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2286
_journal_page_last               2298
_journal_paper_doi               10.1021/ic061463u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C50 H33 Fe N6, 0.4(C5 H5 N), 0.25(C5 H5 N)'
_chemical_formula_sum            'C53.25 H36.25 Fe N6.65'
_chemical_formula_weight         825.09
_chemical_name_common            '[Fe(TPP)(CN)(Py)]0.4Py 0.25Py'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.6060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1214(2)
_cell_length_b                   23.5538(4)
_cell_length_c                   14.0324(2)
_cell_measurement_reflns_used    8437
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.00
_cell_measurement_theta_min      2.28
_cell_volume                     4232.29(12)
_computing_cell_refinement       'Brucker APEX2/SAINT'
_computing_data_collection       'Brucker APEX2'
_computing_data_reduction        'Brucker SAINT/SHELXTL'
_computing_molecular_graphics    Ortep3
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            48079
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.8557
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1713
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8310
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+7.1952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                7789
_reflns_number_total             8310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061463urom20060803_031434.cif
_cod_data_source_block           bcn1042
_cod_original_cell_volume        4232.29(11)
_cod_database_code               4306987