Stabilisation of mu-peroxido-bridged Fe(III) intermediates with non-symmetric bidentate N-donor ligands
Jozsef S. Pap; Apparao Draksharapu; Michel Giorgi; Wesley R. Browne; Jozsef Kaizer; Gabor Speier; Chem.Commun. 50 (2014) 1326–; doi:10.1039/c3cc48196d

data_7111819
_publ_section_title
;
 Stabilisation of mu-peroxido-bridged Fe(III) intermediates with
 non-symmetric bidentate N-donor ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              1326
_journal_paper_doi               10.1039/c3cc48196d
_journal_volume                  50
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C39 H24 F9 Fe1.5 N6 O12 S3'
_chemical_formula_sum            'C39 H24 F9 Fe1.5 N6 O12 S3'
_chemical_formula_weight         1119.6
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-10-20T16:21:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.911(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.061(1)
_cell_length_b                   13.4974(6)
_cell_length_c                   19.732(1)
_cell_measurement_reflns_used    46858
_cell_measurement_temperature    225(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      1.24
_cell_measurement_wavelength     0.71073
_cell_volume                     8758.3(7)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      225(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46858
_diffrn_reflns_theta_full        28.56
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         1.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         10531
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1080P)^2^+13.1936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                7522
_reflns_number_total             10531
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc48196d.txt
_cod_data_source_block           fepbo
_cod_original_cell_volume        8758.3(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7111819