Synthesis, Characterization, and Reactivity of Ferrous and Ferric Oxo/Peroxo Pivalate Complexes in Relation to Gif-Type Oxygenation of Substrates
Remle Çelenligil-Çetin; Richard J. Staples; Pericles Stavropoulos; Inorganic Chemistry 39 (2000) 5838–5846; doi:10.1021/ic000261+

data_4327617
_publ_section_title
;
 Synthesis, Characterization, and Reactivity of Ferrous and Ferric
 Oxo/Peroxo Pivalate Complexes in Relation to Gif-Type Oxygenation of
 Substrates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5838
_journal_page_last               5846
_journal_paper_doi               10.1021/ic000261+
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C64 H116 Cl8 Fe4 Na2 O26'
_chemical_formula_weight         1854.55
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.15(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.510(6)
_cell_length_b                   14.196(5)
_cell_length_c                   30.117(7)
_cell_measurement_temperature    213(2)
_cell_volume                     9332(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20819
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             3880
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+167.5373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.2149
_reflns_number_gt                5474
_reflns_number_total             8191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0002612B_7.cif
_cod_data_source_block           Compound_8
_cod_database_code               4327617