Tetranuclear iron(III) complexes of an octadentate pyridine-carboxylate ligand and their catalytic activity in alkane oxidation by hydrogen peroxide.
Gutkina, Elena A.; Trukhan, Vladimir M.; Pierpont, Cortlandt G.; Mkoyan, Shaen; Strelets, Vladimir V.; Nordlander, Ebbe; Shteinman, Albert A.; Dalton transactions (Cambridge, England : 2003)  (2006) 492–501; doi:10.1039/b512069a

data_7006579
_publ_section_title
;
 Tetranuclear iron(III) complexes of an octadentate
 pyridine-carboxylate ligand and their catalytic activity in alkane
 oxidation by hydrogen peroxide.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              492
_journal_page_last               501
_journal_paper_doi               10.1039/b512069a
_journal_year                    2006
_chemical_formula_sum            'C92 H92 Cl4 Fe4 N14 O32'
_chemical_formula_weight         2271.00
_chemical_name_common            '((Fe2O(L)(PhCO2))2)(ClO4)4 2H2O 2CH3CN'
_chemical_name_systematic
;
{[Fe2O(L)(PhCO2)]2}(ClO4)4 2H2O 2CH3CN
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                72.65(1)
_cell_angle_beta                 68.65(2)
_cell_angle_gamma                64.34(3)
_cell_formula_units_Z            1
_cell_length_a                   13.685(1)
_cell_length_b                   14.468(2)
_cell_length_c                   15.666(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2567.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.2369
_diffrn_reflns_av_sigmaI/netI    1.3946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22692
_diffrn_reflns_theta_full        31.95
_diffrn_reflns_theta_max         31.95
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.82
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       na
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         15478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.778
_refine_ls_R_factor_all          0.3358
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.354
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.2029
_reflns_number_gt                1949
_reflns_number_total             15478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512069a.txt
_cod_data_source_block           diiron
_cod_original_cell_volume        2567.9(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006579