Reduction of CO2 to CO Using Low-Coordinate Iron: Formation of a Four-Coordinate Iron Dicarbonyl Complex and a Bridging Carbonate Complex
Azwana R. Sadique; William W. Brennessel; Patrick L. Holland; Inorganic Chemistry 47 (2008) 784–786; doi:10.1021/ic701914m

data_4304409
_publ_section_title
;
Reduction of CO2 to CO Using Low-Coordinate Iron: Formation of a
Four-Coordinate Iron Dicarbonyl Complex and a Bridging Carbonate Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              784
_journal_page_last               786
_journal_paper_doi               10.1021/ic701914m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C37 H53 Fe N2 O2'
_chemical_formula_sum            'C37 H53 Fe N2 O2'
_chemical_formula_weight         613.66
_chemical_name_common            holas21
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.960(2)
_cell_angle_beta                 97.261(2)
_cell_angle_gamma                111.231(1)
_cell_formula_units_Z            2
_cell_length_a                   9.5152(10)
_cell_length_b                   12.3578(13)
_cell_length_c                   16.0411(17)
_cell_measurement_reflns_used    3712
_cell_measurement_temperature    100.0(1)
_cell_volume                     1709.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28923
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.8866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         11253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0531P)^2^+0.9937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                8446
_reflns_number_total             11253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701914m-file002_1.cif
_cod_data_source_block           1
_cod_database_code               4304409