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_7021875
_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            'C175.25 H220.85 Cl Fe11 N3.75 O97.05'
_chemical_formula_weight         4582.51
_chemical_name_systematic
;
[Chlorido-tris(miu~4~-oxido)-pentakis(miu~3~-oxido)-pentadecakis(miu~2~-hapto^1^:hapto^1^-
3,4,5-trimethoxybenzoato)-(miu~2~-hapto^1^:hapto^2^-trimethoxybenzoato)-tris(dimethyl-
formamide/aquo)-undeca-iron(III)]diethyl ether-dimethylformamide-water solvate
;
_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                78.197(4)
_cell_angle_beta                 87.186(4)
_cell_angle_gamma                71.921(4)
_cell_formula_units_Z            2
_cell_length_a                   19.4468(13)
_cell_length_b                   23.6865(16)
_cell_length_c                   25.9226(17)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.14
_cell_volume                     11109.8(13)
_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, 20087)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX-II 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  0.1049
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            1136302
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.7670
_exptl_absorpt_correction_T_min  0.7402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4756
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2737
_refine_ls_number_reflns         43612
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0824
_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^)+(0.1432P)^2^+65.1447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2720
_reflns_number_gt                29672
_reflns_number_total             43612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50966d.txt
_cod_data_source_block           MIMI66N2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021875