(F8TPP)FeII/O2 Reactivity Studies {F8TPP = Tetrakis(2,6-difluorophenyl)porphyrinate(2-)}: Spectroscopic (UV-Visible and NMR) and Kinetic Study of Solvent-Dependent (Fe/O2= 1:1 or 2:1) Reversible O2-Reduction and Ferryl Formation
Reza A. Ghiladi; Ryan M. Kretzer; Ilia Guzei; Arnold L. Rheingold; Yorck-Michael Neuhold; Karen R. Hatwell; Andreas D. Zuberbühler; Kenneth D. Karlin; Inorganic Chemistry 40 (2001) 5754–5767; doi:10.1021/ic0105866

data_4320534
_publ_section_title
;
 (F8TPP)FeII/O2 Reactivity Studies {F8TPP =
 Tetrakis(2,6-difluorophenyl)porphyrinate(2-)}: Spectroscopic (UV-Visible
 and NMR) and Kinetic Study of Solvent-Dependent (Fe/O2= 1:1 or 2:1)
 Reversible O2-Reduction and Ferryl Formation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5754
_journal_page_last               5767
_journal_paper_doi               10.1021/ic0105866
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C58 H36 F8 Fe N4'
_chemical_formula_weight         996.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.6999(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.9177(2)
_cell_length_b                   11.7738(2)
_cell_length_c                   19.3875(2)
_cell_measurement_temperature    195(2)
_cell_volume                     4522.71(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      195(2)
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14417
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.413
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.006
_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.022
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_obs          0.0421
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+6.4741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1102
_refine_ls_wR_factor_obs         0.1005
_reflns_number_observed          4285
_reflns_number_total             5251
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0105866_1.cif
_cod_data_source_block           complex#1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+6.4741P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+6.4741P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4522.71(9)
_cod_database_code               4320534