Thermodynamics of Hydrogen Atom Transfer to a High-Valent Iron Imido Complex
Ismael Nieto; Feizhi Ding; Ranko P. Bontchev; Haobin Wang; Jeremy M. Smith; Journal of the American Chemical Society 130 (2008) 2716–2717; doi:10.1021/ja0776834

data_4107482
_publ_section_title
;
 Thermodynamics of Hydrogen Atom Transfer to a High-Valent Iron Imido
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2716
_journal_page_last               2717
_journal_paper_doi               10.1021/ja0776834
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C37.33 H46 B0.67 Fe0.67 N4.67 O0.67'
_chemical_formula_weight         615.23
_chemical_name_systematic
;
 1-Adamantyl-phenyltris(1-mesitylimidazol-2-ylidene)boratoiron(ii)
;
_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                67.839(2)
_cell_angle_beta                 83.695(2)
_cell_angle_gamma                74.140(2)
_cell_formula_units_Z            3
_cell_length_a                   12.8658(5)
_cell_length_b                   14.1680(5)
_cell_length_c                   17.1575(6)
_cell_measurement_reflns_used    7979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.36
_cell_measurement_theta_min      4.96
_cell_volume                     2786.14(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31007
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  293
_exptl_absorpt_correction_T_min  293
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_description       plate
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         6825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+2.8801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2300
_reflns_number_gt                5977
_reflns_number_total             6825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0776834-file003.cif
_cod_data_source_block           LMesFeNAd
_cod_database_code               4107482