A New Hexaferrocene Complex with a [M3(μ3-O)]7+Core
Mereacre, Valeriu; Nakano, Motohiro; Gómez-Segura, Jordi; Imaz, Inhar; Sporer, Christian; Wurst, Klaus; Veciana, Jaume; Turta, Constantin; Ruiz-Molina, Daniel; Jaitner, Peter; Inorganic Chemistry 45 (2006) 10443–10445; doi:10.1021/ic061322s

data_4333041
_publ_section_title
;
 A New Hexaferrocene Complex with a [M3(\m3-O)]7+Core
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10443
_journal_page_last               10445
_journal_paper_doi               10.1021/ic061322s
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
'C75 H75 Fe9 N3 O16, 2(Cl0.30 N0.20 O1.60), 0.4(O)'
_chemical_formula_sum            'C75 H75 Cl0.6 Fe9 N3.4 O19.6'
_chemical_formula_weight         1861.50
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.801(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.6803(3)
_cell_length_b                   16.4134(3)
_cell_length_c                   21.0446(4)
_cell_measurement_reflns_used    29409
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.0
_cell_volume                     8036.7(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
 DENZO (Otwinowski & Minor, 1997) and SCALEPACK 
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi- and omega-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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23949
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3799
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7858
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+10.7976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                6031
_reflns_number_total             7858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061322ssup1.cif
_cod_data_source_block           kor
_cod_original_cell_volume        8036.7(2)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C75 H75 Cl0.60 Fe9 N3.40 O19.60'
_cod_database_code               4333041