Synthesis and X-ray structure of the [{Fe3(CO)9(micro3-O)}2H]3- trianion: dimerization of a metal carbonyl cluster via formation of an exceptionally short hydrogen bond.
Femoni, Cristina; Iapalucci, Maria Carmela; Longoni, Giuliano; Zacchini, Stefano; Zazzaroni, Enrico; Dalton transactions (Cambridge, England : 2003)  (2007) 2644–2651; doi:10.1039/b703628k

data_7005612
_publ_section_title
;
 Synthesis and X-ray structure of the [{Fe3(CO)9(micro3-O)}2H]3-
 trianion: dimerization of a metal carbonyl cluster via formation of an
 exceptionally short hydrogen bond.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2644
_journal_page_last               2651
_journal_paper_doi               10.1039/b703628k
_journal_year                    2007
_chemical_formula_sum            'C42 H61 Fe6 N3 O20'
_chemical_formula_weight         1263.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1927(17)
_cell_length_b                   22.1927(17)
_cell_length_c                   22.1927(17)
_cell_measurement_reflns_used    688
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.482
_cell_measurement_theta_min      2.2475
_cell_volume                     10930.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2068
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44478
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.7929
_exptl_absorpt_correction_T_min  0.7269
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             5200
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0264P)^2^+41.2330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                1062
_reflns_number_total             1626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703628k.txt
_cod_data_source_block           ia-3
_cod_original_sg_symbol_H-M      Ia-3
_cod_database_code               7005612