The Reactivity Patterns of Low-Coordinate Iron-Hydride Complexes
Ying Yu; Azwana R. Sadique; Jeremy M. Smith; Thomas R. Dugan; Ryan E. Cowley; William W. Brennessel; Christine J. Flaschenriem; Eckhard Bill; Thomas R. Cundari; Patrick L. Holland; Journal of the American Chemical Society 130 (2008) 6624–6638; doi:10.1021/ja710669w

data_4107772
_publ_section_title
;
 The Reactivity Patterns of Low-Coordinate Iron-Hydride Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6624
_journal_page_last               6638
_journal_paper_doi               10.1021/ja710669w
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C39 H59 Fe N4'
_chemical_formula_sum            'C39 H59 Fe N4'
_chemical_formula_weight         639.75
_chemical_name_common            holyy13
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90.00
_cell_angle_beta                 121.945(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.906(4)
_cell_length_b                   11.9591(12)
_cell_length_c                   20.979(2)
_cell_measurement_reflns_used    4026
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.35
_cell_volume                     7431.3(13)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.8694
_exptl_absorpt_correction_T_min  0.8113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            red-orange
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.938
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_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         11134
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0580P)^2^+8.7205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                9994
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710669w-file004_01.cif
_cod_data_source_block           2a
_cod_original_cell_volume        7431.2(13)
_cod_database_code               4107772