Stepwise Reduction of Dinitrogen Bond Order by a Low-Coordinate Iron Complex
Jeremy M. Smith; Rene J. Lachicotte; Karl A. Pittard; Thomas R. Cundari; Gudrun Lukat-Rodgers; Kenton R. Rodgers; Patrick L. Holland; Journal of the American Chemical Society 123 (2001) 9222–9223; doi:10.1021/ja016094+

data_4115697
_publ_section_title
;
 Stepwise Reduction of Dinitrogen Bond Order by a Low-Coordinate Iron
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9222
_journal_page_last               9223
_journal_paper_doi               10.1021/ja016094+
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C72.5 H111.5 Fe2 N6 Na2'
_chemical_formula_weight         1224.86
_chemical_name_systematic
; 
 ? 
;
_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                88.4680(10)
_cell_angle_beta                 89.1890(10)
_cell_angle_gamma                63.6590(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7641(6)
_cell_length_b                   12.8595(6)
_cell_length_c                   24.2624(12)
_cell_measurement_temperature    293(2)
_cell_volume                     3567.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.715
_diffrn_measured_fraction_theta_max 0.715
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8751
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             1325
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         7332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0604P)^2^+1.4283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                5599
_reflns_number_total             7332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0160942B_s2_3.cif
_cod_data_source_block           K2LFeNNFeL
_cod_original_formula_sum        'C72.50 H111.50 Fe2 N6 Na2'
_cod_database_code               4115697