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_4115695
_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            'C71.5 H107.5 Fe2 N6'
_chemical_formula_weight         1162.83
_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                75.0750(10)
_cell_angle_beta                 73.7170(10)
_cell_angle_gamma                68.5260(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0850(10)
_cell_length_b                   13.9206(11)
_cell_length_c                   22.1213(18)
_cell_measurement_temperature    293(2)
_cell_volume                     3544.8(5)
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0686
_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       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15227
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark red/br'
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1261
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         9840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1003P)^2^+1.0339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1953
_reflns_number_gt                7195
_reflns_number_total             9840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0160942B_s2_1.cif
_cod_data_source_block           LFeNNFeL
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NA' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C71.50 H107.50 Fe2 N6'
_cod_database_code               4115695