Well-Defined Iron Catalyst for Improved Hydrogenation of Carbon Dioxide and Bicarbonate
Carolin Ziebart; Christopher Federsel; Pazhamalai Anbarasan; Ralf Jackstell; Wolfgang Baumann; Anke Spannenberg; Matthias Beller; Journal of the American Chemical Society 134 (2012) 20701–20704; doi:10.1021/ja307924a

data_4119036
_publ_section_title
;
 Well-Defined Iron Catalyst for Improved Hydrogenation of Carbon Dioxide
 and Bicarbonate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20701
_journal_page_last               20704
_journal_paper_doi               10.1021/ja307924a
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C54 H42 P4'
_chemical_formula_weight         814.76
_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                102.458(3)
_cell_angle_beta                 90.654(3)
_cell_angle_gamma                92.795(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4689(3)
_cell_length_b                   13.1486(4)
_cell_length_c                   15.6192(5)
_cell_measurement_reflns_used    7335
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      1.81
_cell_volume                     2096.35(11)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       \w
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33738
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.9169
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE and X-RED32 (Stoe & Cie, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0477P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                7430
_reflns_number_total             9636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307924a_si_002.cif
_cod_data_source_block           ks1269
_cod_database_code               4119036