Chemoselective and biomimetic hydroxylation of hydrocarbons by non-heme μ-oxo-bridged diiron(iii) catalysts using m-CPBA as oxidant
Mayilmurugan, Ramasamy; Stoeckli-Evans, Helen; Suresh, Eringathodi; Palaniandavar, Mallayan; Dalton Transactions  (2009) 5101–5114; doi:10.1039/b820771b

data_7001585
_publ_section_title
;
 Chemoselective and biomimetic hydroxylation of hydrocarbons by
 non-heme \m-oxo-bridged diiron(iii) catalysts using m-CPBA as oxidant
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5101
_journal_page_last               5114
_journal_paper_doi               10.1039/b820771b
_journal_year                    2009
_chemical_formula_moiety         'C72 H92 Fe2 N4 O5, 2(H2 O)'
_chemical_formula_sum            'C72 H96 Fe2 N4 O7'
_chemical_formula_weight         1241.23
_chemical_name_systematic
;
?
;
_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                101.532(7)
_cell_angle_beta                 102.963(7)
_cell_angle_gamma                100.443(7)
_cell_formula_units_Z            2
_cell_length_a                   14.1982(12)
_cell_length_b                   15.1411(13)
_cell_length_c                   17.9586(16)
_cell_measurement_reflns_used    13456
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      1.20
_cell_volume                     3581.5(6)
_computing_cell_refinement       'X-Area V1.23'
_computing_data_collection       'X-Area V1.23 (STOE, 2004)'
_computing_data_reduction        'X-RED32 V1.05 (STOE, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'rotation method'
_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  0.1036
_diffrn_reflns_av_sigmaI/netI    0.1477
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34448
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DELrefABS routine in PLATON (Spek, 2003)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         12744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                6957
_reflns_number_total             12744
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b820771b.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3581.5(5)
_cod_database_code               7001585