#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:31:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179451 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/48/4334858.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4334858
loop_
_publ_author_name
'Long Zhang'
'Li Xiang'
'Yihua Yu'
'Liang Deng'
_publ_section_title
;
 Reactivity of a Bis(amidinato)iron(II) Complex [Fe(MesC(NPri)2)2] toward
 Some Oxidizing Reagents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5906
_journal_page_last               5913
_journal_paper_doi               10.1021/ic400053g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C32 H50 Fe N4'
_chemical_formula_weight         546.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   19.4937(6)
_cell_length_b                   7.9695(3)
_cell_length_c                   21.0687(7)
_cell_measurement_temperature    296(2)
_cell_volume                     3273.13(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35320
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.787171
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+1.7857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                2526
_reflns_number_total             2882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400053g_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4334858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.0000 0.21508(4) 0.2500 0.02520(13) Uani 1 2 d S
N1 N 0.08577(7) 0.31290(18) 0.29079(6) 0.0272(3) Uani 1 1 d .
N2 N 0.01774(7) 0.13324(18) 0.33947(6) 0.0269(3) Uani 1 1 d .
C1 C 0.07283(8) 0.23083(19) 0.34415(7) 0.0229(3) Uani 1 1 d .
C2 C 0.11404(8) 0.2476(2) 0.40391(7) 0.0243(3) Uani 1 1 d .
C3 C 0.10317(8) 0.3869(2) 0.44320(8) 0.0275(4) Uani 1 1 d .
C4 C 0.13888(9) 0.3959(2) 0.50051(8) 0.0333(4) Uani 1 1 d .
H4 H 0.1311 0.4866 0.5274 0.040 Uiso 1 1 calc R
C5 C 0.18529(9) 0.2742(2) 0.51854(8) 0.0352(4) Uani 1 1 d .
C6 C 0.19647(8) 0.1405(2) 0.47792(8) 0.0344(4) Uani 1 1 d .
H6 H 0.2285 0.0594 0.4892 0.041 Uiso 1 1 calc R
C7 C 0.16146(8) 0.1234(2) 0.42089(8) 0.0283(4) Uani 1 1 d .
C10 C -0.06130(12) 0.1324(3) 0.42974(11) 0.0576(6) Uani 1 1 d .
H10A H -0.0390 0.2279 0.4484 0.086 Uiso 1 1 calc R
H10B H -0.0798 0.0625 0.4627 0.086 Uiso 1 1 calc R
H10C H -0.0978 0.1699 0.4026 0.086 Uiso 1 1 calc R
C11 C -0.01006(9) 0.0338(2) 0.39136(9) 0.0329(4) Uani 1 1 d .
C12 C -0.04326(11) -0.1215(3) 0.36318(11) 0.0476(5) Uani 1 1 d .
H12A H -0.0805 -0.0888 0.3361 0.071 Uiso 1 1 calc R
H12B H -0.0603 -0.1915 0.3967 0.071 Uiso 1 1 calc R
H12C H -0.0099 -0.1826 0.3389 0.071 Uiso 1 1 calc R
C13 C 0.20028(11) 0.3384(3) 0.24545(11) 0.0527(6) Uani 1 1 d .
H13A H 0.2180 0.2475 0.2705 0.079 Uiso 1 1 calc R
H13B H 0.2364 0.4169 0.2367 0.079 Uiso 1 1 calc R
H13C H 0.1825 0.2954 0.2062 0.079 Uiso 1 1 calc R
C14 C 0.14363(8) 0.4256(2) 0.28156(8) 0.0310(4) Uani 1 1 d .
C15 C 0.11888(12) 0.5804(3) 0.24604(11) 0.0532(6) Uani 1 1 d .
H15A H 0.0997 0.5473 0.2060 0.080 Uiso 1 1 calc R
H15B H 0.1568 0.6548 0.2389 0.080 Uiso 1 1 calc R
H15C H 0.0845 0.6367 0.2708 0.080 Uiso 1 1 calc R
C16 C 0.17409(10) -0.0271(3) 0.37919(10) 0.0435(5) Uani 1 1 d .
H16A H 0.2216 -0.0582 0.3815 0.065 Uiso 1 1 calc R
H16B H 0.1625 0.0001 0.3361 0.065 Uiso 1 1 calc R
H16C H 0.1462 -0.1190 0.3934 0.065 Uiso 1 1 calc R
H14 H 0.1608(9) 0.461(2) 0.3233(9) 0.027(4) Uiso 1 1 d .
H11 H 0.0259(10) 0.000(3) 0.4193(10) 0.038(5) Uiso 1 1 d .
C18 C 0.05492(9) 0.5257(2) 0.42444(9) 0.0371(4) Uani 1 1 d .
H18A H 0.0409 0.5863 0.4616 0.056 Uiso 1 1 calc R
H18B H 0.0153 0.4787 0.4040 0.056 Uiso 1 1 calc R
H18C H 0.0778 0.6008 0.3957 0.056 Uiso 1 1 calc R
C17 C 0.22287(11) 0.2850(3) 0.58135(9) 0.0524(6) Uani 1 1 d .
H17A H 0.2096 0.3859 0.6030 0.079 Uiso 1 1 calc R
H17B H 0.2714 0.2865 0.5738 0.079 Uiso 1 1 calc R
H17C H 0.2113 0.1895 0.6070 0.079 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Fe1 N2 142.41(8) 3 .
N2 Fe1 N1 65.79(5) 3 3
N2 Fe1 N1 131.07(5) . 3
N2 Fe1 N1 131.07(5) 3 .
N2 Fe1 N1 65.79(5) . .
N1 Fe1 N1 134.95(8) 3 .
N2 Fe1 C1 32.98(5) 3 3
N2 Fe1 C1 150.69(5) . 3
N1 Fe1 C1 32.85(5) 3 3
N1 Fe1 C1 143.20(5) . 3
C1 N1 C14 124.45(13) . .
C1 N1 Fe1 90.74(10) . .
C14 N1 Fe1 144.78(11) . .
C1 N2 C11 124.30(14) . .
C1 N2 Fe1 91.07(10) . .
C11 N2 Fe1 144.25(11) . .
N1 C1 N2 112.30(14) . .
N1 C1 C2 124.51(14) . .
N2 C1 C2 123.18(14) . .
C7 C2 C3 120.59(15) . .
C7 C2 C1 120.32(14) . .
C3 C2 C1 119.07(14) . .
C4 C3 C2 118.44(16) . .
C4 C3 C18 120.10(16) . .
C2 C3 C18 121.45(15) . .
C5 C4 C3 121.97(17) . .
C4 C5 C6 118.30(16) . .
C4 C5 C17 121.18(19) . .
C6 C5 C17 120.51(18) . .
C5 C6 C7 122.24(16) . .
C6 C7 C2 118.41(16) . .
C6 C7 C16 120.17(16) . .
C2 C7 C16 121.42(15) . .
N2 C11 C10 111.49(16) . .
N2 C11 C12 107.99(15) . .
C10 C11 C12 110.66(16) . .
N1 C14 C13 110.50(16) . .
N1 C14 C15 108.68(14) . .
C13 C14 C15 110.93(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.0243(13) 3
Fe1 N2 2.0243(13) .
Fe1 N1 2.0351(13) 3
Fe1 N1 2.0351(13) .
Fe1 C1 2.4427(15) 3
N1 C1 1.325(2) .
N1 C14 1.455(2) .
N2 C1 1.330(2) .
N2 C11 1.455(2) .
C1 C2 1.499(2) .
C2 C7 1.401(2) .
C2 C3 1.401(2) .
C3 C4 1.396(2) .
C3 C18 1.505(2) .
C4 C5 1.379(3) .
C5 C6 1.384(3) .
C5 C17 1.515(2) .
C6 C7 1.389(2) .
C7 C16 1.507(3) .
C10 C11 1.506(3) .
C11 C12 1.518(3) .
C13 C14 1.510(3) .
C14 C15 1.521(3) .
