Considering FeII/IV Redox Processes as Mechanistically Relevant to the Catalytic Hydrogenation of Olefins by [PhBPiPr3]Fe-Hx Species
Erin J. Daida; Jonas C. Peters; Inorganic Chemistry 43 (2004) 7474–7485; doi:10.1021/ic0488583

data_4311977
_publ_section_title
;
 Considering FeII/IV Redox Processes as Mechanistically Relevant to the
 Catalytic Hydrogenation of Olefins by [PhBPiPr3]Fe-Hx Species
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7474
_journal_page_last               7485
_journal_paper_doi               10.1021/ic0488583
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C28 H56 B Fe P3'
_chemical_formula_weight         552.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.821(2)
_cell_angle_beta                 79.823(2)
_cell_angle_gamma                82.704(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5943(12)
_cell_length_b                   9.9229(13)
_cell_length_c                   17.520(2)
_cell_measurement_reflns_used    3806
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      22.32
_cell_measurement_theta_min      2.24
_cell_volume                     1608.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0979
_diffrn_reflns_av_sigmaI/netI    0.1314
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23466
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rough
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.596
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_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7306
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_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                3878
_reflns_number_total             7306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0488583si20040818_030553_1.cif
_cod_data_source_block           ejd01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        1608.0(4)
_cod_database_code               4311977