High-Activity Iron Catalysts for the Hydrogenation of Hindered, Unfunctionalized Alkenes
Yu, Renyuan Pony; Darmon, Jonathan M.; Hoyt, Jordan M.; Margulieux, Grant W.; Turner, Zoë R.; Chirik, Paul J.; ACS Catalysis 2 (2012) 1760–; doi:10.1021/cs300358m

data_4506587
_publ_section_title
;
 High-Activity Iron Catalysts for the Hydrogenation of Hindered,
 Unfunctionalized Alkenes
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              1760
_journal_paper_doi               10.1021/cs300358m
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C54 H50 Fe2 N16, 2(C4 H10 O)'
_chemical_formula_sum            'C62 H70 Fe2 N16 O2'
_chemical_formula_weight         1183.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.133(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.222(5)
_cell_length_b                   17.025(5)
_cell_length_c                   23.690(5)
_cell_measurement_reflns_used    3141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.56
_cell_measurement_theta_min      4.31
_cell_volume                     12356(5)
_computing_cell_refinement       'BRUKER APEX II software suite (Bruker AXS)'
_computing_data_collection       'BRUKER APEX II software suite (Bruker AXS)'
_computing_data_reduction        'BRUKER APEX II software suite (Bruker AXS)'
_computing_molecular_graphics    'ORTEP 3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54185
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10615
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         66.46
_diffrn_reflns_theta_min         2.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.208
_exptl_absorpt_correction_T_max  0.752796
_exptl_absorpt_correction_T_min  0.572504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs 2008/2'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4976
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.534
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         10615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1549P)^2^+21.5074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                8911
_reflns_number_total             10615
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cs300358m_si_001.cif
_cod_data_source_block           ry7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4506587