Iron catalyzed CO2hydrogenation to formate enhanced by Lewis acid co-catalysts
Zhang, Yuanyuan; MacIntosh, Alex D.; Wong, Janice L.; Bielinski, Elizabeth A.; Williard, Paul G.; Mercado, Brandon Q.; Hazari, Nilay; Bernskoetter, Wesley H.; Chem. Sci. 6 (2015) 4291–; doi:10.1039/C5SC01467K

data_1520074
_publ_section_title
;
 Iron catalyzed CO2hydrogenation to formate enhanced by Lewis acid
 co-catalysts
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4291
_journal_paper_doi               10.1039/C5SC01467K
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C19 H41 Fe N O3 P2'
_chemical_formula_weight         449.32
_chemical_name_common            wb12feb15_2
_chemical_name_systematic        5a
_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_space_group_name_H-M_alt        'P 41'
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2015-04-22 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.736(3)
_cell_length_b                   11.736(3)
_cell_length_c                   16.678(5)
_cell_measurement_reflns_used    1539
_cell_measurement_temperature    183.(2)
_cell_measurement_theta_max      17.6268
_cell_measurement_theta_min      2.4544
_cell_volume                     2297.1(11)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      183.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2413
_diffrn_reflns_av_unetI/netI     0.3082
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18179
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear light gold-yellow'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.539
_refine_ls_abs_structure_details
;
Flack x determined using 739 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4587
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.2182
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.846
_refine_ls_shift/su_mean         0.066
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0515P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                2369
_reflns_number_total             4587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01467k2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 1520069--1520075.cif.'
_cod_original_cell_volume        2297.1(14)
_cod_database_code               1520074
_shelx_res_checksum              26072