The Mechanism of N-N Double Bond Cleavage by an Iron(II) Hydride Complex.
Bellows, Sarina M.; Arnet, Nicholas A.; Gurubasavaraj, Prabhuodeyara M.; Brennessel, William W.; Bill, Eckhard; Cundari, Thomas R.; Holland, Patrick L.; Journal of the American Chemical Society 138 (2016) 12112–12123; doi:10.1021/jacs.6b04654

data_4130563
_publ_section_title
;
 The Mechanism of N-N Double Bond Cleavage by an Iron(II) Hydride Complex.
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_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12112
_journal_page_last               12123
_journal_paper_doi               10.1021/jacs.6b04654
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C50 H66 Cl2 Fe2 N4'
_chemical_formula_sum            'C50 H66 Cl2 Fe2 N4'
_chemical_formula_weight         905.67
_chemical_name_common            holpg04
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 109.297(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2003(6)
_cell_length_b                   12.3054(6)
_cell_length_c                   15.2936(7)
_cell_measurement_reflns_used    3746
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.83
_cell_measurement_theta_min      2.17
_cell_volume                     2344.65(19)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            85743
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.8867
_exptl_absorpt_correction_T_min  0.8612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.860
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         12569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0664P)^2^+0.8042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                8019
_reflns_number_total             12569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b04654_si_002.cif
_cod_data_source_block           1a
_cod_database_code               4130563