Iron(II) Complexes of the Linearrac-Tetraphos-1 Ligand as Efficient Homogeneous Catalysts for Sodium Bicarbonate Hydrogenation and Formic Acid Dehydrogenation
Bertini, Federica; Mellone, Irene; Ienco, Andrea; Peruzzini, Maurizio; Gonsalvi, Luca; ACS Catalysis 5 (2015) 1254–; doi:10.1021/cs501998t

data_4512590
_publ_section_title
;
 Iron(II) Complexes of the Linearrac-Tetraphos-1 Ligand as Efficient
 Homogeneous Catalysts for Sodium Bicarbonate Hydrogenation and Formic
 Acid Dehydrogenation
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              1254
_journal_paper_doi               10.1021/cs501998t
_journal_volume                  5
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'2(C46 H48 Fe N2 P4), 4(B F4), C5 H12, 3(C2 H3 N) '
_chemical_formula_sum            'C103 H117 B4 F16 Fe2 N7 P8'
_chemical_formula_weight         2159.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-11-14T09:16:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.833(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.6116(14)
_cell_length_b                   14.8734(8)
_cell_length_c                   20.7957(10)
_cell_measurement_reflns_used    4848
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.947
_cell_measurement_theta_min      4.436
_cell_measurement_wavelength     0.71073
_cell_volume                     10001.7(9)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0047269
_diffrn_orient_matrix_UB_12      0.0451909
_diffrn_orient_matrix_UB_13      -0.0058939
_diffrn_orient_matrix_UB_21      0.0190145
_diffrn_orient_matrix_UB_22      -0.0036131
_diffrn_orient_matrix_UB_23      0.0251899
_diffrn_orient_matrix_UB_31      0.0098812
_diffrn_orient_matrix_UB_32      -0.0146019
_diffrn_orient_matrix_UB_33      -0.0242661
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21696
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.326
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    0.5
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.868
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1265P)^2^+17.0308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2393
_reflns_number_gt                7238
_reflns_number_total             11442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs501998t_si_002.cif
_cod_data_source_block           strutt2
_cod_depositor_comments
'Adding full bibliography for 4512586--4512590.cif.'
_cod_database_code               4512590