Reaction of a sterically encumbered iron(I) aryl/arene with organoazides: formation of an iron(V) bis(imide).
Ni, Chengbao; Fettinger, James C; Long, Gary J; Brynda, Marcin; Power, Philip P; Chemical communications (Cambridge, England)  (2008) 6045–6047; doi:10.1039/b810941a

data_7103549
_publ_section_title
;
 Reaction of a sterically encumbered iron(I) aryl/arene with
 organoazides: formation of an iron(V) bis(imide).
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6045
_journal_page_last               6047
_journal_paper_doi               10.1039/b810941a
_journal_year                    2008
_chemical_formula_moiety         'C132 H172 Fe2 N2, 5(C6 H14)'
_chemical_formula_sum            'C162 H242 Fe2 N2'
_chemical_formula_weight         2329.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 118.871(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.135(2)
_cell_length_b                   28.011(3)
_cell_length_c                   25.235(2)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.71
_cell_volume                     15559(2)
_computing_cell_refinement       'SAINT (7.46A) (Bruker, 2006)'
_computing_data_collection       'Apex2 (2.1-4) (Bruker, 2007)'
_computing_data_reduction        'SAINT (7.46A) (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            68750
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.9814
_exptl_absorpt_correction_T_min  0.8995
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2007/3 (Sheldrick, 2007)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             5120
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         17858
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1420P)^2^+0.2539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2170
_reflns_number_gt                12369
_reflns_number_total             17858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810941a.txt
_cod_data_source_block           jf1598fffmi
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7103549