Efficient catalytic oxidation of primary and secondary alcohols using a non-heme dinuclear iron complex
Ligtenbarg, Alette G. J.; Oosting, Peter; Roelfes, Gerard; Crois, René M. La; Hage, Ronald; Feringa, Ben L.; Lutz, Martin; Spek, Anthony L.; Chemical Communications  (2001) 385–; doi:10.1039/b009368h

data_7114759
_publ_section_title
;
 Efficient catalytic oxidation of primary and secondary alcohols using a
 non-heme dinuclear iron complex
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              385
_journal_paper_doi               10.1039/b009368h
_journal_year                    2001
_chemical_formula_moiety         'C48 H42 Fe2 N8 O3, 2(P F6)'
_chemical_formula_sum            'C48 H42 F12 Fe2 N8 O3 P2'
_chemical_formula_weight         1180.54
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6240(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.0660(6)
_cell_length_b                   11.1832(2)
_cell_length_c                   33.8507(7)
_cell_measurement_temperature    150(2)
_cell_volume                     11558.7(4)
_computing_cell_refinement       'DENZO 1.11.0'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'DENZO 1.11.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-97 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            83260
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constraint
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0705P)^2^+12.5813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                8337
_reflns_number_total             10198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b009368h.txt
_cod_data_source_block           s2152a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7114759