Ligand Topology Variations and the Importance of Ligand Field Strength in Non-Heme Iron Catalyzed Oxidations of Alkanes
Jason England; George J. P. Britovsek; Nitin Rabadia; Andrew J. P. White; Inorganic Chemistry 46 (2007) 3752–3767; doi:10.1021/ic070062r

data_4308089
_publ_section_title
;
Ligand Topology Variations and the Importance of Ligand Field Strength in
Non-Heme Iron Catalyzed Oxidations of Alkanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3752
_journal_page_last               3767
_journal_paper_doi               10.1021/ic070062r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C25 H24 F6 Fe N4 O6 S2'
_chemical_formula_weight         710.45
_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-97
_cell_angle_alpha                73.806(3)
_cell_angle_beta                 78.501(3)
_cell_angle_gamma                80.900(3)
_cell_formula_units_Z            4
_cell_length_a                   9.6140(4)
_cell_length_b                   16.8170(7)
_cell_length_c                   19.3532(7)
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      32.7155
_cell_measurement_theta_min      3.8511
_cell_volume                     2927.0(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      203(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31854
_diffrn_reflns_theta_full        32.79
_diffrn_reflns_theta_max         32.79
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.95269
_exptl_absorpt_correction_T_min  0.87200
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         19254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                12206
_reflns_number_total             19254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070062rsi20070114_101214_3.cif
_cod_data_source_block           Complex_18
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308089