New Findings in the Chemistry of Iron Carbonyls: The Previously Unreported [H4-nFe4(CO)12]n-(n= 1, 2) Series of Clusters, Which Fills the Gap with Ruthenium and Osmium
Cristina Femoni; Maria Carmela Iapalucci; Giuliano Longoni; Stefano Zacchini; Salvatore Zarra; Inorganic Chemistry 48 (2009) 1599–1605; doi:10.1021/ic802015f

data_4301483
_publ_section_title
;
New Findings in the Chemistry of Iron Carbonyls: The Previously Unreported
[H4-nFe4(CO)12]n-(n= 1, 2) Series of Clusters, Which Fills the Gap with
Ruthenium and Osmium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1599
_journal_page_last               1605
_journal_paper_doi               10.1021/ic802015f
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C36 H61 Fe4 N3 O12'
_chemical_formula_weight         951.28
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.636(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.979(3)
_cell_length_b                   16.887(2)
_cell_length_c                   23.202(3)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.767
_cell_measurement_theta_min      2.264
_cell_volume                     8607.1(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            85181
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
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_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.8518
_exptl_absorpt_correction_T_min  0.7509
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         16807
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+35.8615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.2059
_reflns_number_gt                10458
_reflns_number_total             16807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802015f_si_001.cif
_cod_data_source_block           p21c
_cod_original_cell_volume        8607.4(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301483