Reaction of an Iron(IV) Nitrido Complex with Cyclohexadienes: Cycloaddition and Hydrogen-Atom Abstraction.
Lee, Wei-Tsung; Juarez, Ruth A.; Scepaniak, Jeremiah J.; Muñoz, 3rd, Salvador B; Dickie, Diane A.; Wang, Haobin; Smith, Jeremy M.; Inorganic chemistry 53 (2014) 8425–8430; doi:10.1021/ic5010006

data_4340547
_publ_section_title
;
 Reaction of an Iron(IV) Nitrido Complex with Cyclohexadienes:
 Cycloaddition and Hydrogen-Atom Abstraction.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8425
_journal_page_last               8430
_journal_paper_doi               10.1021/ic5010006
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C50 H58 B Fe N7 O'
_chemical_formula_weight         839.69
_chemical_name_common            'jjs LmFeN'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                83.989(10)
_cell_angle_beta                 74.650(10)
_cell_angle_gamma                85.987(9)
_cell_formula_units_Z            2
_cell_length_a                   12.0382(17)
_cell_length_b                   12.4997(17)
_cell_length_c                   17.915(3)
_cell_measurement_reflns_used    4694
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      24.9957
_cell_measurement_theta_min      2.3587
_cell_volume                     2582.8(7)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker XT Intrinsic Solution Method'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21981
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.35
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0868P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                5414
_reflns_number_total             9471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5010006_si_002.cif
_cod_data_source_block           jsNMSU011212a
_cod_depositor_comments          'Adding full bibliography for 4340547.cif.'
_cod_database_code               4340547
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