#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:32:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179145 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/06/4310620.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_4310620
loop_
_publ_author_name
'Athanassios K. Boudalis'
'Juan-Modesto Clemente-Juan'
'Françoise Dahan'
'Jean-Pierre Tuchagues'
_publ_contact_author
;
       Pr Jean-Pierre Tuchagues
       Laboratoire de Chimie de Coordination du CNRS
       205 Route de Narbonne
       31077 Toulouse Cedex 4
       France
;
_publ_contact_author_email       tuchague@lcctoul.lcc-toulouse.fr
_publ_contact_author_fax         '(33) 0561553003'
_publ_contact_author_phone       '(33) 0561333154'
_publ_section_title
;
 New Poly-Iron(II) Complexes of N4O Dinucleating Schiff Bases and
 Pseudohalides: Syntheses, Structures, and Magnetic and Mössbauer
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1574
_journal_page_last               1586
_journal_paper_doi               10.1021/ic0351904
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C22 H23 Fe2 N7 O4'
_chemical_formula_weight         561.17
_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                97.486(14)
_cell_angle_beta                 100.026(14)
_cell_angle_gamma                113.510(13)
_cell_formula_units_Z            2
_cell_length_a                   8.4152(10)
_cell_length_b                   9.1350(10)
_cell_length_c                   17.666(2)
_cell_measurement_temperature    180(2)
_cell_volume                     1195.9(3)
_computing_cell_refinement       'STOE-IPDS software (Stoe, 2.87, 1997)'
_computing_data_collection       'STOE-IPDS software (Stoe, 2.87, 1997)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Imaging Plate Detector System'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11599
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.6256
_exptl_absorpt_correction_T_min  0.3723
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE (Stoe & Cie, 1996)'
_exptl_crystal_colour            Blue-Black
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0439P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                3202
_reflns_number_total             4318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0351904si20040114_092725_2.cif
_cod_data_source_block           (3)
_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 2.4.1 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1195.9(2)
_cod_database_code               4310620
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37070(4) 0.56054(4) 0.18841(2) 0.03632(11) Uani 1 d . . .
Fe2 Fe 0.57211(4) 0.43501(3) 0.31468(2) 0.03508(10) Uani 1 d . . .
O1 O 0.4246(2) 0.37283(18) 0.20106(11) 0.0449(4) Uani 1 d . . .
O2 O 0.7035(4) 0.9414(2) 0.35742(15) 0.0951(9) Uani 1 d . . .
O3 O 0.6870(4) 0.9187(3) 0.07205(18) 0.0992(9) Uani 1 d . . .
O4 O 0.2634(5) 0.1354(3) 0.4486(2) 0.1219(12) Uani 1 d . . .
N1 N 0.1724(2) 0.6421(2) 0.21170(12) 0.0389(5) Uani 1 d . . .
N2 N 0.1325(3) 0.4033(2) 0.10056(14) 0.0496(6) Uani 1 d . . .
N3 N 0.6970(3) 0.2854(2) 0.27616(14) 0.0472(5) Uani 1 d . . .
N4 N 0.8448(2) 0.5594(2) 0.38271(12) 0.0397(5) Uani 1 d . . .
N5 N 0.5430(2) 0.6578(2) 0.30673(12) 0.0391(5) Uani 1 d . . .
N6 N 0.5037(3) 0.7104(2) 0.12513(14) 0.0466(5) Uani 1 d . . .
N7 N 0.4267(3) 0.3309(3) 0.38579(16) 0.0590(6) Uani 1 d . . .
C1 C 0.1995(3) 0.7656(3) 0.26770(17) 0.0473(6) Uani 1 d . . .
H1 H 0.3117 0.8177 0.3054 0.052 Uiso 1 calc R . .
C2 C 0.0715(4) 0.8237(3) 0.27431(19) 0.0531(7) Uani 1 d . . .
H2 H 0.0960 0.9134 0.3155 0.058 Uiso 1 calc R . .
C3 C -0.0882(4) 0.7495(4) 0.2208(2) 0.0600(8) Uani 1 d . . .
H3 H -0.1773 0.7876 0.2237 0.066 Uiso 1 calc R . .
C4 C -0.1215(3) 0.6177(4) 0.1618(2) 0.0578(8) Uani 1 d . . .
H4 H -0.2343 0.5635 0.1245 0.064 Uiso 1 calc R . .
C5 C 0.0119(3) 0.5649(3) 0.15748(16) 0.0401(6) Uani 1 d . . .
C6 C -0.0075(3) 0.4260(3) 0.09849(16) 0.0441(6) Uani 1 d . . .
C7 C 0.1386(4) 0.2695(4) 0.0474(2) 0.0676(9) Uani 1 d . . .
H7A H 0.2263 0.3153 0.0161 0.074 Uiso 1 calc R . .
H7B H 0.0197 0.2038 0.0104 0.074 Uiso 1 calc R . .
C8 C 0.1904(4) 0.1630(4) 0.0928(2) 0.0720(10) Uani 1 d . . .
H8A H 0.1060 0.1270 0.1266 0.079 Uiso 1 calc R . .
H8B H 0.1697 0.0640 0.0546 0.079 Uiso 1 calc R . .
C9 C 0.3731(4) 0.2261(3) 0.14364(18) 0.0532(7) Uani 1 d . . .
H9 H 0.4551 0.2567 0.1078 0.059 Uiso 1 calc R . .
C10 C 0.4123(4) 0.1035(3) 0.1819(2) 0.0660(9) Uani 1 d . . .
H10A H 0.3504 0.0868 0.2250 0.073 Uiso 1 calc R . .
H10B H 0.3562 -0.0017 0.1424 0.073 Uiso 1 calc R . .
C11 C 0.5983(4) 0.1357(3) 0.2148(2) 0.0658(9) Uani 1 d . . .
H11A H 0.5996 0.0419 0.2369 0.072 Uiso 1 calc R . .
H11B H 0.6603 0.1434 0.1716 0.072 Uiso 1 calc R . .
C12 C 0.8622(3) 0.3320(3) 0.30614(16) 0.0440(6) Uani 1 d . . .
C13 C 0.9509(3) 0.4830(3) 0.36773(16) 0.0428(6) Uani 1 d . . .
C14 C 1.1287(4) 0.5477(4) 0.4106(2) 0.0595(8) Uani 1 d . . .
H14 H 1.2021 0.4947 0.4005 0.065 Uiso 1 calc R . .
C15 C 1.1962(4) 0.6897(4) 0.4679(2) 0.0691(10) Uani 1 d . . .
H15 H 1.3170 0.7352 0.4977 0.076 Uiso 1 calc R . .
C16 C 1.0902(4) 0.7643(3) 0.48186(19) 0.0662(9) Uani 1 d . . .
H16 H 1.1362 0.8627 0.5210 0.073 Uiso 1 calc R . .
C17 C 0.9135(4) 0.6952(3) 0.43819(17) 0.0526(7) Uani 1 d . . .
H17 H 0.8395 0.7473 0.4485 0.058 Uiso 1 calc R . .
C18 C -0.1843(3) 0.3224(3) 0.03917(19) 0.0604(8) Uani 1 d . . .
H18A H -0.1736 0.2354 0.0047 0.066 Uiso 1 calc R . .
H18B H -0.2171 0.3910 0.0074 0.066 Uiso 1 calc R . .
H18C H -0.2770 0.2734 0.0669 0.066 Uiso 1 calc R . .
C19 C 0.9689(4) 0.2427(4) 0.2815(2) 0.0654(9) Uani 1 d . . .
H19A H 0.8901 0.1442 0.2406 0.072 Uiso 1 calc R . .
H19B H 1.0209 0.2116 0.3272 0.072 Uiso 1 calc R . .
H19C H 1.0649 0.3146 0.2608 0.072 Uiso 1 calc R . .
C20 C 0.6229(4) 0.7984(3) 0.33330(16) 0.0475(6) Uani 1 d . . .
C21 C 0.5935(4) 0.8127(3) 0.09925(17) 0.0489(6) Uani 1 d . . .
C22 C 0.3504(4) 0.2352(3) 0.41754(19) 0.0576(7) Uani 1 d . . .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O1 Fe1 N6 117.50(8) . . ?
O1 Fe1 N2 90.10(7) . . ?
N6 Fe1 N2 100.29(9) . . ?
O1 Fe1 N1 137.11(7) . . ?
N6 Fe1 N1 104.77(8) . . ?
N2 Fe1 N1 74.92(8) . . ?
O1 Fe1 N5 81.23(7) . . ?
N6 Fe1 N5 104.11(8) . . ?
N2 Fe1 N5 155.44(9) . . ?
N1 Fe1 N5 95.93(8) . . ?
N7 Fe2 O1 112.19(9) . . ?
N7 Fe2 N3 108.54(9) . . ?
O1 Fe2 N3 87.24(8) . . ?
N7 Fe2 N4 106.97(10) . . ?
O1 Fe2 N4 140.44(8) . . ?
N3 Fe2 N4 75.09(8) . . ?
N7 Fe2 N5 106.84(9) . . ?
O1 Fe2 N5 79.71(7) . . ?
N3 Fe2 N5 144.61(8) . . ?
N4 Fe2 N5 94.47(7) . . ?
C9 O1 Fe1 127.95(16) . . ?
C9 O1 Fe2 127.52(16) . . ?
Fe1 O1 Fe2 104.54(7) . . ?
C1 N1 C5 119.3(2) . . ?
C1 N1 Fe1 125.92(16) . . ?
C5 N1 Fe1 114.43(16) . . ?
C6 N2 C7 123.6(2) . . ?
C6 N2 Fe1 119.09(19) . . ?
C7 N2 Fe1 117.23(17) . . ?
C12 N3 C11 119.8(2) . . ?
C12 N3 Fe2 118.56(18) . . ?
C11 N3 Fe2 121.64(17) . . ?
C17 N4 C13 119.1(2) . . ?
C17 N4 Fe2 125.94(18) . . ?
C13 N4 Fe2 114.89(16) . . ?
C20 N5 Fe2 138.63(19) . . ?
C20 N5 Fe1 122.20(19) . . ?
Fe2 N5 Fe1 94.21(7) . . ?
C21 N6 Fe1 169.9(2) . . ?
C22 N7 Fe2 160.9(2) . . ?
N1 C1 C2 123.1(3) . . ?
C3 C2 C1 118.5(3) . . ?
C2 C3 C4 119.7(3) . . ?
C3 C4 C5 119.6(3) . . ?
N1 C5 C4 119.8(3) . . ?
N1 C5 C6 115.4(2) . . ?
C4 C5 C6 124.7(2) . . ?
N2 C6 C5 115.7(2) . . ?
N2 C6 C18 124.0(3) . . ?
C5 C6 C18 120.3(2) . . ?
N2 C7 C8 110.5(3) . . ?
C9 C8 C7 120.1(3) . . ?
O1 C9 C8 113.9(2) . . ?
O1 C9 C10 110.1(2) . . ?
C8 C9 C10 114.9(2) . . ?
C11 C10 C9 119.6(3) . . ?
N3 C11 C10 113.6(2) . . ?
N3 C12 C13 116.3(2) . . ?
N3 C12 C19 124.1(3) . . ?
C13 C12 C19 119.7(2) . . ?
N4 C13 C14 120.4(3) . . ?
N4 C13 C12 115.1(2) . . ?
C14 C13 C12 124.4(2) . . ?
C15 C14 C13 119.0(3) . . ?
C16 C15 C14 120.0(3) . . ?
C15 C16 C17 119.1(3) . . ?
N4 C17 C16 122.3(3) . . ?
N5 C20 O2 177.6(3) . . ?
N6 C21 O3 179.7(3) . . ?
N7 C22 O4 176.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9698(15) . ?
Fe1 N6 1.997(2) . ?
Fe1 N2 2.128(2) . ?
Fe1 N1 2.1590(19) . ?
Fe1 N5 2.166(2) . ?
Fe2 N7 1.974(2) . ?
Fe2 O1 2.0411(18) . ?
Fe2 N3 2.142(2) . ?
Fe2 N4 2.146(2) . ?
Fe2 N5 2.1642(19) . ?
O1 C9 1.429(3) . ?
O2 C20 1.181(3) . ?
O3 C21 1.197(3) . ?
O4 C22 1.185(4) . ?
N1 C1 1.315(3) . ?
N1 C5 1.361(3) . ?
N2 C6 1.271(3) . ?
N2 C7 1.465(4) . ?
N3 C12 1.267(3) . ?
N3 C11 1.460(3) . ?
N4 C17 1.322(3) . ?
N4 C13 1.373(3) . ?
N5 C20 1.169(3) . ?
N6 C21 1.150(3) . ?
N7 C22 1.139(4) . ?
C1 C2 1.392(3) . ?
C2 C3 1.350(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.397(3) . ?
C5 C6 1.467(4) . ?
C6 C18 1.511(3) . ?
C7 C8 1.483(4) . ?
C8 C9 1.477(4) . ?
C9 C10 1.495(4) . ?
C10 C11 1.464(4) . ?
C12 C13 1.466(4) . ?
C12 C19 1.513(4) . ?
C13 C14 1.394(4) . ?
C14 C15 1.378(4) . ?
C15 C16 1.357(5) . ?
C16 C17 1.389(4) . ?
