Hydrogenation of CO2, Hydrogenocarbonate, and Carbonate to Formate in Water using Phosphine Free Bifunctional Iron Complexes
Coufourier, Sébastien; Gaignard Gaillard, Quentin; Lohier, Jean-François; Poater, Albert; Gaillard, Sylvain; Renaud, Jean-Luc; ACS Catalysis  (2020) 2108–2116; doi:10.1021/acscatal.9b04340

data_4517322
_publ_section_title
;
 Hydrogenation of CO2, Hydrogenocarbonate, and Carbonate to Formate in
 Water using Phosphine Free Bifunctional Iron Complexes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              2108
_journal_page_last               2116
_journal_paper_doi               10.1021/acscatal.9b04340
_journal_year                    2020
_chemical_formula_moiety         'C36 H42 Fe N4 O6'
_chemical_formula_sum            'C36 H42 Fe N4 O6'
_chemical_formula_weight         682.58
_chemical_name_systematic
;
1,4-bis(morpholinopropyl)-5,7-diphenyl-1,2,3,4-tetrahyro-6H-cyclopenta[b]
pyrazin-6-one iron tricarbonyl
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   16.2085(7)
_cell_length_c                   33.5599(14)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.51
_cell_volume                     6837.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            89416
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         2.585
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2015/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6495
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+4.4621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6430
_reflns_number_total             8523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            '[Fe]bis(CH2)3-morpholine(Fe3d).cif'
_cod_data_source_block           coufourier19_0m
_cod_depositor_comments
'Adding full bibliography for 4517322--4517323.cif.'
_cod_database_code               4517322
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              26997
_shelx_hkl_checksum              3698