Triggering N(2) uptake via redox-induced expulsion of coordinated NH(3) and N(2) silylation at trigonal bipyramidal iron.
Lee, Yunho; Mankad, Neal P.; Peters, Jonas C.; Nature chemistry 2 (2010) 558–565; doi:10.1038/nchem.660

data_1508042
_publ_section_title
;
 Triggering N(2) uptake via redox-induced expulsion of coordinated NH(3)
 and N(2) silylation at trigonal bipyramidal iron.
;
_journal_issue                   7
_journal_name_full               'Nature chemistry'
_journal_page_first              558
_journal_page_last               565
_journal_paper_doi               10.1038/nchem.660
_journal_volume                  2
_journal_year                    2010
_chemical_formula_sum            'C60 H47 Fe N2 P3 Si'
_chemical_formula_weight         972.85
_chemical_name_common            10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.8080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.9376(5)
_cell_length_b                   12.8125(3)
_cell_length_c                   36.9247(10)
_cell_measurement_temperature    296(2)
_cell_volume                     10581.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            70363
_diffrn_reflns_theta_full        68.86
_diffrn_reflns_theta_max         68.86
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    3.658
_exptl_absorpt_correction_T_max  0.7960
_exptl_absorpt_correction_T_min  0.5863
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.200
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.612
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.612
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.1175
_refine_ls_shift/su_max          0.117
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3787
_refine_ls_wR_factor_ref         0.3823
_reflns_number_gt                8852
_reflns_number_total             9389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.660-s16.cif
_cod_data_source_block           d07006
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1508042