Synthesis and reactivity of iron complexes with a new pyrazine-based pincer ligand, and application in catalytic low-pressure hydrogenation of carbon dioxide.
Rivada-Wheelaghan, Orestes; Dauth, Alexander; Leitus, Gregory; Diskin-Posner, Yael; Milstein, David; Inorganic chemistry 54 (2015) 4526–4538; doi:10.1021/acs.inorgchem.5b00366

data_4342801
_publ_section_title
;
 Synthesis and reactivity of iron complexes with a new pyrazine-based
 pincer ligand, and application in catalytic low-pressure hydrogenation of
 carbon dioxide.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4526
_journal_page_last               4538
_journal_paper_doi               10.1021/acs.inorgchem.5b00366
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C138 H252 Fe6 N12 O6 P12, C6 H6, 2(C5 H12)'
_chemical_formula_sum            'C154 H282 Fe6 N12 O6 P12'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_theta_max         26.372
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_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex2'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       prism
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.140
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_exptl_crystal_size_min          0.050
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         17168
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+2.5155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12281
_reflns_number_total             17168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00366_si_002.cif
_cod_data_source_block           m1728
_cod_depositor_comments
'Adding full bibliography for 4342799--4342802.cif.'
_cod_original_cell_volume        4237.8(18)
_cod_database_code               4342801
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              25783
_shelx_hkl_checksum              6686