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_4107480
_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
'C16.73 H18.91 B0.36 Cl0.36 Fe0.36 N2.18 O0.36'
_chemical_formula_weight         293.47
_chemical_name_systematic
;
 Phenyltris(1-mesityl-imidazol-2-ylidene)boratoiron(ii) chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2n'
_symmetry_space_group_name_H-M   'P 1 1 21/n'
_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                 90.00
_cell_angle_gamma                68.174(2)
_cell_formula_units_Z            11
_cell_length_a                   12.0086(4)
_cell_length_b                   15.2553(5)
_cell_length_c                   27.7796(11)
_cell_measurement_reflns_used    9092
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.27
_cell_measurement_theta_min      4.68
_cell_volume                     4724.3(3)
_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      223(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       'omega and phi 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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50512
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  293
_exptl_absorpt_correction_T_min  223
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0048(9)
_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   1.113
_refine_ls_hydrogen_treatment    costr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0666
_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^)+(0.1478P)^2^+9.5211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2299
_reflns_number_gt                5213
_reflns_number_total             5788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0776834-file001.cif
_cod_data_source_block           LMesFeCl
_cod_database_code               4107480