A monocarboxylate-bridged diiron(iii) μ-oxido complex that catalyzes alkane oxidation by hydrogen peroxide
Jarenmark, Martin; Turitsyna, Elena A.; Haukka, Matti; Shteinman, Albert A.; Nordlander, Ebbe; New Journal of Chemistry 34 (2010) 2118–; doi:10.1039/c0nj00293c

data_7053614
_publ_section_title
;
 A&#x00A0;monocarboxylate-bridged diiron(iii) \m-oxido complex that
 catalyzes alkane oxidation by hydrogen peroxide
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2118
_journal_paper_doi               10.1039/c0nj00293c
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety
'(C57 H71 Fe2 N8 O9), 3/4(C6 H12 O2), (Cl O4), 3/4(H2 O)'
_chemical_formula_sum            'C61.5 H81.5 Cl Fe2 N8 O15.25'
_chemical_formula_weight         1324.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.120(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3777(4)
_cell_length_b                   27.7038(11)
_cell_length_c                   19.9823(7)
_cell_measurement_reflns_used    17540
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     6745.5(4)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.2c (Brandenburg, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51089
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.9502
_exptl_absorpt_correction_T_min  0.9089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            res
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2790
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         11854
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0663
_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^)+(0.0805P)^2^+4.8852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                6412
_reflns_number_total             11854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00293c.txt
_cod_data_source_block           mj2031udm
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C61.50 H81.50 Cl Fe2 N8 O15.25'
_cod_database_code               7053614