Hexanuclear and undecanuclear iron(iii) carboxylates as catalyst precursors for cyclohexane oxidation.
Milunovic, Miljan N. M.; Martins, Luísa M D R S; Alegria, Elisabete C. B. A.; Pombeiro, Armando J. L.; Krachler, Regina; Trettenhahn, Günter; Turta, Constantin; Shova, Sergiu; Arion, Vladimir B.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14388–14401; doi:10.1039/c3dt50966d

data_7021876
_publ_section_title
;
 Hexanuclear and undecanuclear iron(iii) carboxylates as catalyst
 precursors for cyclohexane oxidation.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14388
_journal_page_last               14401
_journal_paper_doi               10.1039/c3dt50966d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C114.5 H150.5 Fe6 O65'
_chemical_formula_weight         2901.95
_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
_cell_angle_alpha                73.631(2)
_cell_angle_beta                 80.246(3)
_cell_angle_gamma                65.635(2)
_cell_formula_units_Z            1
_cell_length_a                   15.3674(7)
_cell_length_b                   16.1325(7)
_cell_length_c                   16.2835(7)
_cell_measurement_reflns_used    9146
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.15
_cell_volume                     3521.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            133298
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.8910
_exptl_absorpt_correction_T_min  0.7227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.830
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         13785
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0798
_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^)+(0.2080P)^2^+2.9528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2433
_refine_ls_wR_factor_ref         0.2795
_reflns_number_gt                10082
_reflns_number_total             13785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50966d.txt
_cod_data_source_block           MIMI063B
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C114.50 H150.50 Fe6 O65'
_cod_database_code               7021876