Probing the role of an FeIV tetrazene in catalytic aziridination
S. Alan Cramer; Raul Hernandez Sanchez; Desirae F. Brakhage; David M. Jenkins; Chem.Commun. 50 (2014) 13967–; doi:10.1039/C4cc05124F

data_7115917
_publ_section_title
;
 Probing the role of an FeIV tetrazene in catalytic aziridination
;
_journal_name_full               Chem.Commun.
_journal_page_first              13967
_journal_paper_doi               10.1039/C4cc05124F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C80 H66 Fe N12, F6 P, 0.28(C2 H6), 0.45(C N)'
_chemical_formula_sum            'C81 H67.65 F6 Fe N12.45 P'
_chemical_formula_weight         1416.24
_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                75.828(2)
_cell_angle_beta                 80.550(2)
_cell_angle_gamma                66.358(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4027(15)
_cell_length_b                   14.6327(16)
_cell_length_c                   20.937(2)
_cell_measurement_temperature    100(2)
_cell_volume                     3365.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-AXS Smart Apex II'
_diffrn_measurement_method       '\w scan'
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32453
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1471
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.180
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         11519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.5595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                8614
_reflns_number_total             11519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05124f2.cif
_cod_data_source_block           Iron(III)Tetrazene
_cod_original_cell_volume        3365.5(7)
_cod_database_code               7115917