A Tetrahedrally Coordinated L3Fe-Nx Platform that Accommodates Terminal Nitride (FeIV\τbN) and Dinitrogen (FeI-N2-FeI) Ligands
Theodore A. Betley; Jonas C. Peters; Journal of the American Chemical Society 126 (2004) 6252–6254; doi:10.1021/ja048713v

data_4112590
_publ_section_title
;
 A Tetrahedrally Coordinated L3Fe-Nx Platform that Accommodates Terminal
 Nitride (FeIV\\tbN) and Dinitrogen (FeI-N2-FeI) Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6252
_journal_page_last               6254
_journal_paper_doi               10.1021/ja048713v
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C54 H97 B2 Fe2 N2 P6'
_chemical_formula_weight         1093.48
_chemical_name_common            {[PhBPiPr3]Fe}2(?-N2)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.3682(17)
_cell_length_b                   14.3569(9)
_cell_length_c                   32.485(2)
_cell_measurement_reflns_used    7638
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.19
_cell_measurement_theta_min      2.19
_cell_volume                     12297.7(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            96135
_diffrn_reflns_theta_full        24.84
_diffrn_reflns_theta_max         24.84
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dichroic
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             4696
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.185
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.603(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.645
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1232
_refine_ls_number_reflns         19520
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.645
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.511
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                14981
_reflns_number_total             19520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja048713vsi20040305_044107_1.cif
_cod_data_source_block           tab43
_cod_original_cell_volume        12297.9(13)
_cod_database_code               4112590