#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:05:57 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180222 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/08/7110856.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110856
loop_
_publ_author_name
'Kovács, Tibor'
'Speier, Gábor'
'Réglier, Marius'
'Giorgi, Michel'
'Vértes, Attila'
'Vankó, György'
_publ_section_title
;
 Preparation and characterization of homoleptic and ethoxy-bridged
 nitronato iron(iii) complexes
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              469
_journal_paper_doi               10.1039/b000408l
_journal_year                    2000
_chemical_formula_sum            'C16 H34 Fe2 N4 O10'
_chemical_formula_weight         554.16
_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                111.605(2)
_cell_angle_beta                 95.663(2)
_cell_angle_gamma                99.772(1)
_cell_formula_units_Z            2
_cell_length_a                   10.1033(4)
_cell_length_b                   10.3819(4)
_cell_length_c                   13.8442(4)
_cell_measurement_reflns_used    4865
_cell_measurement_temperature    197(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3
_cell_volume                     1309.78(8)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'maxus(Mackay et al., 1999)'
_computing_publication_material  'maxus(Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      197(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4865
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.15
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+2.5600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                4324
_reflns_number_total             4865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000408lsup1.cif
_cod_data_source_block           kt10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1295.7(2)
_cod_database_code               7110856
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.38198(4) 0.50852(4) 0.56228(3) 0.02639(12) Uani 1 1 d .
O1 O 0.4841(2) 0.37223(19) 0.48221(15) 0.0287(4) Uani 1 1 d .
O2 O 0.4532(2) 0.5001(2) 0.70151(16) 0.0335(5) Uani 1 1 d .
O3 O 0.3634(2) 0.6755(2) 0.69359(16) 0.0323(4) Uani 1 1 d .
O4 O 0.2049(2) 0.3631(2) 0.54064(17) 0.0349(5) Uani 1 1 d .
O5 O 0.2273(2) 0.5061(2) 0.45677(18) 0.0355(5) Uani 1 1 d .
N1 N 0.4169(2) 0.6203(2) 0.75754(19) 0.0290(5) Uani 1 1 d .
N2 N 0.1452(2) 0.3969(3) 0.4656(2) 0.0302(5) Uani 1 1 d .
C1 C 0.4802(3) 0.2315(3) 0.4756(3) 0.0376(7) Uani 1 1 d .
H1A H 0.3901 0.1903 0.4807 0.068 Uiso 1 1 d R
H1B H 0.5022 0.1758 0.4092 0.068 Uiso 1 1 d R
C2 C 0.5779(4) 0.2268(4) 0.5622(3) 0.0513(9) Uani 1 1 d .
H2A H 0.5719 0.1303 0.5551 0.084 Uiso 1 1 d R
H2B H 0.5568 0.2813 0.6293 0.084 Uiso 1 1 d R
H2C H 0.6689 0.2668 0.5577 0.084 Uiso 1 1 d R
C3 C 0.4319(3) 0.6745(3) 0.8592(2) 0.0329(6) Uani 1 1 d .
C4 C 0.4928(4) 0.5991(4) 0.9185(3) 0.0465(8) Uani 1 1 d .
H4A H 0.5145 0.5154 0.8697 0.077 Uiso 1 1 d R
H4B H 0.4290 0.5726 0.9586 0.077 Uiso 1 1 d R
H4C H 0.5743 0.6607 0.9654 0.077 Uiso 1 1 d R
C5 C 0.3876(4) 0.8082(4) 0.9130(3) 0.0477(9) Uani 1 1 d .
H5A H 0.3503 0.8394 0.8610 0.074 Uiso 1 1 d R
H5B H 0.4636 0.8799 0.9596 0.074 Uiso 1 1 d R
H5C H 0.3183 0.7918 0.9529 0.074 Uiso 1 1 d R
C6 C 0.0270(3) 0.3321(3) 0.4083(3) 0.0377(7) Uani 1 1 d .
C7 C -0.0229(4) 0.3769(5) 0.3240(3) 0.0523(9) Uani 1 1 d .
H7A H 0.0429 0.4561 0.3256 0.080 Uiso 1 1 d R
H7B H -0.1082 0.4046 0.3356 0.080 Uiso 1 1 d R
H7C H -0.0363 0.2997 0.2565 0.080 Uiso 1 1 d R
C8 C -0.0519(4) 0.2115(4) 0.4261(4) 0.0590(11) Uani 1 1 d .
H8A H -0.0648 0.2447 0.5044 0.16(3) Uiso 1 1 d R
H8B H -0.1428 0.1847 0.3913 0.11(2) Uiso 1 1 d R
H8C H 0.0010 0.1258 0.4163 0.17(3) Uiso 1 1 d R
Fe2 Fe 0.94037(4) 0.87850(4) 0.03140(3) 0.02852(12) Uani 1 1 d .
O6 O 1.0920(2) 1.0456(2) 0.07683(17) 0.0347(5) Uani 1 1 d .
O7 O 1.0648(2) 0.7417(2) -0.01756(18) 0.0360(5) Uani 1 1 d .
O8 O 0.8416(2) 0.6719(2) -0.05715(18) 0.0373(5) Uani 1 1 d .
O9 O 0.9339(2) 0.8707(2) 0.17694(18) 0.0397(5) Uani 1 1 d .
O10 O 0.7691(2) 0.9215(2) 0.09162(18) 0.0405(5) Uani 1 1 d .
N3 N 0.9593(3) 0.6310(3) -0.0697(2) 0.0338(6) Uani 1 1 d .
N4 N 0.8071(3) 0.8903(3) 0.1742(2) 0.0361(6) Uani 1 1 d .
C9 C 1.2379(7) 1.0582(6) 0.1375(5) 0.098(2) Uani 1 1 d .
H9A H 1.2383 0.9707 0.1459 0.133 Uiso 1 1 d R
H9B H 1.3052 1.0760 0.0982 0.133 Uiso 1 1 d R
C10 C 1.2289(10) 1.1577(10) 0.2175(8) 0.163(4) Uani 1 1 d .
H10A H 1.3092 1.1837 0.2681 0.226 Uiso 1 1 d R
H10B H 1.1502 1.1316 0.2472 0.226 Uiso 1 1 d R
H10C H 1.2170 1.2369 0.1995 0.226 Uiso 1 1 d R
C11 C 0.9709(4) 0.5037(3) -0.1243(3) 0.0409(8) Uani 1 1 d .
C12 C 1.1101(4) 0.4755(4) -0.1319(3) 0.0538(10) Uani 1 1 d .
H12A H 1.1757 0.5613 -0.0903 0.088 Uiso 1 1 d R
H12B H 1.1216 0.4440 -0.2041 0.088 Uiso 1 1 d R
H12C H 1.1200 0.4034 -0.1058 0.088 Uiso 1 1 d R
C13 C 0.8452(5) 0.3917(4) -0.1794(4) 0.0620(11) Uani 1 1 d .
H13A H 0.7662 0.4319 -0.1641 0.086 Uiso 1 1 d R
H13B H 0.8419 0.3154 -0.1557 0.086 Uiso 1 1 d R
H13C H 0.8435 0.3560 -0.2541 0.086 Uiso 1 1 d R
C14 C 0.7287(4) 0.8787(3) 0.2409(3) 0.0451(8) Uani 1 1 d .
C15 C 0.7801(5) 0.8407(4) 0.3286(3) 0.0600(11) Uani 1 1 d .
H15A H 0.8706 0.8284 0.3240 0.091 Uiso 1 1 d R
H15B H 0.7220 0.7539 0.3238 0.091 Uiso 1 1 d R
H15C H 0.7784 0.9155 0.3949 0.091 Uiso 1 1 d R
C16 C 0.5897(5) 0.9047(5) 0.2274(4) 0.0662(12) Uani 1 1 d .
H16A H 0.5745 0.9275 0.1664 0.101 Uiso 1 1 d R
H16B H 0.5785 0.9826 0.2887 0.101 Uiso 1 1 d R
H16C H 0.5222 0.8210 0.2176 0.101 Uiso 1 1 d 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
O1 Fe1 O1 77.65(8) . 2_666
O1 Fe1 O5 106.41(9) . .
O1 Fe1 O5 92.19(8) 2_666 .
O1 Fe1 O2 93.35(8) . .
O1 Fe1 O2 113.01(9) 2_666 .
O5 Fe1 O2 151.01(9) . .
O1 Fe1 O3 152.15(9) . .
O1 Fe1 O3 93.91(8) 2_666 .
O5 Fe1 O3 100.33(9) . .
O2 Fe1 O3 65.28(8) . .
O1 Fe1 O4 96.84(8) . .
O1 Fe1 O4 154.44(9) 2_666 .
O5 Fe1 O4 65.13(8) . .
O2 Fe1 O4 92.08(9) . .
O3 Fe1 O4 101.37(9) . .
C1 O1 Fe1 128.35(18) . .
C1 O1 Fe1 128.29(18) . 2_666
Fe1 O1 Fe1 102.35(8) . 2_666
N1 O2 Fe1 92.51(15) . .
N1 O3 Fe1 91.57(14) . .
N2 O4 Fe1 91.52(14) . .
N2 O5 Fe1 92.80(15) . .
C3 N1 O3 125.2(2) . .
C3 N1 O2 124.3(2) . .
O3 N1 O2 110.6(2) . .
C6 N2 O4 125.1(3) . .
C6 N2 O5 124.7(3) . .
O4 N2 O5 110.3(2) . .
O1 C1 C2 112.8(3) . .
O1 C1 H1A 108.9 . .
C2 C1 H1A 107.8 . .
O1 C1 H1B 109.5 . .
C2 C1 H1B 108.4 . .
H1A C1 H1B 109.5 . .
C1 C2 H2A 110.2 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.6 . .
C1 C2 H2C 108.8 . .
H2A C2 H2C 109.3 . .
H2B C2 H2C 109.4 . .
N1 C3 C5 119.6(3) . .
N1 C3 C4 118.3(3) . .
C5 C3 C4 122.0(3) . .
C3 C4 H4A 109.3 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.3 . .
H4A C4 H4C 109.6 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.2 . .
C3 C5 H5B 110.0 . .
H5A C5 H5B 109.6 . .
C3 C5 H5C 109.7 . .
H5A C5 H5C 109.0 . .
H5B C5 H5C 109.4 . .
N2 C6 C8 118.7(3) . .
N2 C6 C7 118.9(3) . .
C8 C6 C7 122.3(3) . .
C6 C7 H7A 109.2 . .
C6 C7 H7B 109.6 . .
H7A C7 H7B 109.3 . .
C6 C7 H7C 109.8 . .
H7A C7 H7C 109.7 . .
H7B C7 H7C 109.3 . .
C6 C8 H8A 109.6 . .
C6 C8 H8B 111.8 . .
H8A C8 H8B 101.0 . .
C6 C8 H8C 113.5 . .
H8A C8 H8C 103.4 . .
H8B C8 H8C 116.2 . .
O6 Fe2 O6 77.43(10) 2_775 .
O6 Fe2 O7 107.33(9) 2_775 .
O6 Fe2 O7 92.58(9) . .
O6 Fe2 O10 94.31(9) 2_775 .
O6 Fe2 O10 113.74(10) . .
O7 Fe2 O10 149.22(9) . .
O6 Fe2 O8 97.55(9) 2_775 .
O6 Fe2 O8 154.90(9) . .
O7 Fe2 O8 65.13(8) . .
O10 Fe2 O8 91.02(9) . .
O6 Fe2 O9 154.62(9) 2_775 .
O6 Fe2 O9 97.15(9) . .
O7 Fe2 O9 97.60(9) . .
O10 Fe2 O9 64.85(9) . .
O8 Fe2 O9 97.15(9) . .
C9 O6 Fe2 124.5(2) . 2_775
C9 O6 Fe2 124.5(2) . .
Fe2 O6 Fe2 102.58(10) 2_775 .
N3 O7 Fe2 92.62(15) . .
N3 O8 Fe2 92.03(15) . .
N4 O9 Fe2 91.61(16) . .
N4 O10 Fe2 92.01(16) . .
C11 N3 O8 125.3(3) . .
C11 N3 O7 124.5(3) . .
O8 N3 O7 110.2(2) . .
C14 N4 O9 125.3(3) . .
C14 N4 O10 124.0(3) . .
O9 N4 O10 110.7(2) . .
C10 C9 O6 94.4(7) . .
C10 C9 H9A 115.0 . .
O6 C9 H9A 108.1 . .
C10 C9 H9B 117.5 . .
O6 C9 H9B 109.5 . .
H9A C9 H9B 110.7 . .
C9 C10 H10A 109.3 . .
C9 C10 H10B 110.9 . .
H10A C10 H10B 109.3 . .
C9 C10 H10C 109.1 . .
H10A C10 H10C 110.3 . .
H10B C10 H10C 107.9 . .
N3 C11 C13 118.8(3) . .
N3 C11 C12 118.8(3) . .
C13 C11 C12 122.4(3) . .
C11 C12 H12A 108.6 . .
C11 C12 H12B 109.2 . .
H12A C12 H12B 110.2 . .
C11 C12 H12C 109.0 . .
H12A C12 H12C 110.0 . .
H12B C12 H12C 109.8 . .
C11 C13 H13A 109.2 . .
C11 C13 H13B 110.2 . .
H13A C13 H13B 108.9 . .
C11 C13 H13C 109.8 . .
H13A C13 H13C 109.0 . .
H13B C13 H13C 109.6 . .
N4 C14 C16 118.8(3) . .
N4 C14 C15 119.6(4) . .
C16 C14 C15 121.6(3) . .
C14 C15 H15A 109.2 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.9 . .
C14 C15 H15C 109.2 . .
H15A C15 H15C 110.2 . .
H15B C15 H15C 108.8 . .
C14 C16 H16A 109.7 . .
C14 C16 H16B 110.6 . .
H16A C16 H16B 108.9 . .
C14 C16 H16C 110.2 . .
H16A C16 H16C 108.8 . .
H16B C16 H16C 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.9650(19) .
Fe1 O1 1.9749(19) 2_666
Fe1 O5 2.021(2) .
Fe1 O2 2.028(2) .
Fe1 O3 2.050(2) .
Fe1 O4 2.053(2) .
O1 C1 1.423(3) .
O1 Fe1 1.9749(19) 2_666
O2 N1 1.339(3) .
O3 N1 1.337(3) .
O4 N2 1.335(3) .
O5 N2 1.338(3) .
N1 C3 1.290(4) .
N2 C6 1.286(4) .
C1 C2 1.497(5) .
C1 H1A 0.9588 .
C1 H1B 0.9598 .
C2 H2A 0.9606 .
C2 H2B 0.9599 .
C2 H2C 0.9604 .
C3 C5 1.482(4) .
C3 C4 1.485(5) .
C4 H4A 0.9598 .
C4 H4B 0.9603 .
C4 H4C 0.9584 .
C5 H5A 0.9617 .
C5 H5B 0.9563 .
C5 H5C 0.9641 .
C6 C8 1.481(5) .
C6 C7 1.481(5) .
C7 H7A 0.9574 .
C7 H7B 0.9636 .
C7 H7C 0.9595 .
C8 H8A 1.0387 .
C8 H8B 0.9382 .
C8 H8C 1.0874 .
Fe2 O6 1.958(2) 2_775
Fe2 O6 1.964(2) .
Fe2 O7 2.030(2) .
Fe2 O10 2.040(2) .
Fe2 O8 2.048(2) .
Fe2 O9 2.053(2) .
O6 C9 1.583(8) .
O6 Fe2 1.958(2) 2_775
O7 N3 1.341(3) .
O8 N3 1.335(3) .
O9 N4 1.331(4) .
O10 N4 1.337(3) .
N3 C11 1.290(4) .
N4 C14 1.299(4) .
C9 C10 1.228(9) .
C9 H9A 0.9580 .
C9 H9B 0.9470 .
C10 H10A 0.9466 .
C10 H10B 0.9737 .
C10 H10C 0.9650 .
C11 C13 1.484(5) .
C11 C12 1.491(5) .
C12 H12A 0.9544 .
C12 H12B 0.9564 .
C12 H12C 0.9583 .
C13 H13A 0.9682 .
C13 H13B 0.9596 .
C13 H13C 0.9587 .
C14 C16 1.481(6) .
C14 C15 1.482(5) .
C15 H15A 0.9495 .
C15 H15B 0.9642 .
C15 H15C 0.9636 .
C16 H16A 0.9627 .
C16 H16B 0.9652 .
C16 H16C 0.9656 .
