Nitride-Bridged Triiron Complex and Its Relevance to Dinitrogen Activation.
Ermert, David M.; Gordon, Jesse B.; Abboud, Khalil A.; Murray, Leslie J.; Inorganic chemistry 54 (2015) 9282–9289; doi:10.1021/acs.inorgchem.5b00825

data_4343280
_publ_section_title
;
 Nitride-Bridged Triiron Complex and Its Relevance to Dinitrogen
 Activation.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9282
_journal_page_last               9289
_journal_paper_doi               10.1021/acs.inorgchem.5b00825
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C45 H63 Br1.77 Fe2.91 N8.20, 2(C6 H6)'
_chemical_formula_sum            'C57 H75 Br1.77 Fe2.91 N8.2'
_chemical_formula_weight         1179.01
_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
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-04-08 # Formatted by publCIF

;
_cell_angle_alpha                76.0169(8)
_cell_angle_beta                 85.9660(8)
_cell_angle_gamma                84.3071(9)
_cell_formula_units_Z            2
_cell_length_a                   12.6474(6)
_cell_length_b                   13.2743(6)
_cell_length_c                   16.6488(8)
_cell_measurement_reflns_used    7743
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     2695.8(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39308
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.262
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_T_max  0.9349
_exptl_absorpt_correction_T_min  0.5541
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       plates
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.023
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         12398
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+3.5858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7926
_reflns_number_total             12398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00825_si_002.cif
_cod_data_source_block           erm18
_cod_depositor_comments          'Adding full bibliography for 4343280.cif.'
_cod_original_formula_sum        'C57 H75 Br1.77 Fe2.91 N8.20'
_cod_database_code               4343280
_shelx_estimated_absorpt_t_min   0.511
_shelx_estimated_absorpt_t_max   0.953
_shelxl_version_number           2014/6
_shelx_res_checksum              62613
_shelx_hkl_checksum              60592