#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:34:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180110 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/08/7100812.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_7100812
loop_
_publ_author_name
'Kuan-Jiuh Lin'
'Lu-Lin Li'
'Hung-Duen Yang'
_publ_section_title
;
A Coordination pi-pi Framework Exhibiting Spontaneous
Magnetization
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515681e
_journal_year                    2006
_chemical_formula_sum            'C28 H16 Fe2 N4 O8'
_chemical_formula_weight         648.15
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.310(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2288(8)
_cell_length_b                   13.5778(12)
_cell_length_c                   10.2001(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1274.53(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.689
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7100812
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.13560(12) 0.96779(9) 0.39790(11) 0.0362(3) Uani 1 1 d . . .
Fe2 Fe 0.61045(12) 0.98127(9) 0.10076(11) 0.0355(3) Uani 1 1 d . . .
O1 O 0.2314(8) 1.0586(5) 0.2528(7) 0.051(2) Uani 1 1 d . . .
O2 O 0.3208(6) 0.8871(4) 0.3582(6) 0.0375(14) Uani 1 1 d . . .
O3 O 0.4978(7) 0.8827(5) 0.2224(7) 0.0418(17) Uani 1 1 d . . .
O4 O 0.4204(7) 1.0624(4) 0.1313(6) 0.0407(15) Uani 1 1 d . . .
O5 O 0.8015(6) 0.8947(4) 0.1293(6) 0.0394(15) Uani 1 1 d . . .
O6 O -0.0574(6) 1.0524(4) 0.3767(6) 0.0397(15) Uani 1 1 d . . .
O7 O 0.7283(8) 1.0579(5) 0.2581(7) 0.0457(18) Uani 1 1 d . . .
O8 O 0.0051(7) 0.8825(5) 0.2602(7) 0.0421(17) Uani 1 1 d . . .
N1 N 0.0621(9) 0.8919(6) 0.5695(8) 0.041(2) Uani 1 1 d . . .
N2 N 0.2246(8) 1.0548(5) 0.5593(7) 0.0375(18) Uani 1 1 d . . .
N3 N 0.7014(8) 1.0762(5) -0.0442(7) 0.0368(18) Uani 1 1 d . . .
N4 N 0.5436(9) 0.9115(6) -0.0853(8) 0.043(2) Uani 1 1 d . . .
C1 C 0.3123(11) 1.1323(7) 0.5575(10) 0.050(3) Uani 1 1 d . . .
H1 H 0.3473 1.1501 0.4777 0.060 Uiso 1 1 calc . . .
C2 C 0.3548(13) 1.1885(7) 0.6677(12) 0.064(3) Uani 1 1 d . . .
H2 H 0.4199 1.2403 0.6619 0.077 Uiso 1 1 calc . . .
C3 C 0.2990(14) 1.1662(9) 0.7860(13) 0.063(3) Uani 1 1 d . . .
H3 H 0.3194 1.2056 0.8596 0.076 Uiso 1 1 calc . . .
C4 C 0.2123(12) 1.0840(7) 0.7922(10) 0.051(3) Uani 1 1 d . . .
C5 C 0.1559(14) 1.0544(10) 0.9109(11) 0.066(3) Uani 1 1 d . . .
H5 H 0.1788 1.0906 0.9871 0.079 Uiso 1 1 calc . . .
C6 C 0.0690(13) 0.9740(13) 0.9161(9) 0.072(3) Uani 1 1 d . . .
H6 H 0.0332 0.9562 0.9956 0.086 Uiso 1 1 calc . . .
C7 C 0.0323(12) 0.9175(8) 0.8040(11) 0.055(3) Uani 1 1 d . . .
C8 C -0.0519(12) 0.8307(10) 0.8014(12) 0.067(3) Uani 1 1 d . . .
H8 H -0.0897 0.8096 0.8786 0.080 Uiso 1 1 calc . . .
C9 C -0.0788(14) 0.7785(9) 0.6935(16) 0.075(4) Uani 1 1 d . . .
H9 H -0.1367 0.7225 0.6935 0.090 Uiso 1 1 calc . . .
C10 C -0.0168(10) 0.8103(7) 0.5768(10) 0.055(3) Uani 1 1 d . . .
H10 H -0.0324 0.7719 0.5016 0.066 Uiso 1 1 calc . . .
C11 C 0.0860(9) 0.9426(7) 0.6833(8) 0.038(2) Uani 1 1 d . . .
C12 C 0.1768(10) 1.0310(7) 0.6785(9) 0.038(2) Uani 1 1 d . . .
C13 C 0.7824(12) 1.1558(7) -0.0201(9) 0.048(3) Uani 1 1 d . . .
H13 H 0.8010 1.1765 0.0664 0.057 Uiso 1 1 calc . . .
C14 C 0.8406(11) 1.2095(7) -0.1206(11) 0.055(3) Uani 1 1 d . . .
H14 H 0.8982 1.2645 -0.1007 0.066 Uiso 1 1 calc . . .
C15 C 0.8126(13) 1.1811(8) -0.2468(13) 0.054(3) Uani 1 1 d . . .
H15 H 0.8468 1.2184 -0.3145 0.064 Uiso 1 1 calc . . .
C16 C 0.7312(10) 1.0944(7) -0.2761(9) 0.043(2) Uani 1 1 d . . .
C17 C 0.7005(12) 1.0582(9) -0.4043(10) 0.055(3) Uani 1 1 d . . .
H17 H 0.7373 1.0909 -0.4747 0.066 Uiso 1 1 calc . . .
C18 C 0.6185(9) 0.9767(11) -0.4271(8) 0.053(2) Uani 1 1 d . . .
H18 H 0.5987 0.9549 -0.5130 0.063 Uiso 1 1 calc . . .
C19 C 0.5607(10) 0.9226(7) -0.3200(9) 0.042(2) Uani 1 1 d . . .
C20 C 0.4766(11) 0.8379(8) -0.3392(10) 0.057(3) Uani 1 1 d . . .
H20 H 0.4524 0.8140 -0.4235 0.068 Uiso 1 1 calc . . .
C21 C 0.4301(13) 0.7904(9) -0.2311(12) 0.060(3) Uani 1 1 d . . .
H21 H 0.3747 0.7333 -0.2409 0.072 Uiso 1 1 calc . . .
C22 C 0.4668(11) 0.8286(8) -0.1086(10) 0.053(3) Uani 1 1 d . . .
H22 H 0.4362 0.7945 -0.0365 0.063 Uiso 1 1 calc . . .
C23 C 0.5895(8) 0.9583(7) -0.1926(8) 0.035(2) Uani 1 1 d . . .
C24 C 0.6752(10) 1.0451(7) -0.1680(9) 0.037(2) Uani 1 1 d . . .
C25 C 0.3902(11) 0.9203(7) 0.2690(9) 0.039(3) Uani 1 1 d . . .
C26 C 0.3455(11) 1.0242(6) 0.2129(10) 0.035(2) Uani 1 1 d . . .
C27 C 0.8475(11) 1.0202(6) 0.2913(9) 0.032(2) Uani 1 1 d . . .
C28 C 0.8875(10) 0.9236(7) 0.2212(10) 0.036(2) Uani 1 1 d . . .
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 O2 2.095(6) . ?
Fe1 O6 2.117(6) . ?
Fe1 O8 2.124(7) . ?
Fe1 N2 2.140(7) . ?
Fe1 O1 2.165(7) . ?
Fe1 N1 2.183(8) . ?
Fe2 O4 2.114(6) . ?
Fe2 O5 2.121(6) . ?
Fe2 O7 2.139(7) . ?
Fe2 O3 2.146(6) . ?
Fe2 N4 2.168(8) . ?
Fe2 N3 2.177(7) . ?
O1 C26 1.248(11) . ?
O2 C25 1.236(10) . ?
O3 C25 1.243(10) . ?
O4 C26 1.236(10) . ?
O5 C28 1.246(11) . ?
O6 C27 1.267(11) 1_455 ?
O7 C27 1.238(11) . ?
O8 C28 1.257(11) 1_455 ?
N1 C10 1.331(12) . ?
N1 C11 1.353(11) . ?
N2 C1 1.329(11) . ?
N2 C12 1.363(11) . ?
N3 C13 1.326(11) . ?
N3 C24 1.336(11) . ?
N4 C22 1.342(13) . ?
N4 C23 1.360(10) . ?
C1 C2 1.391(14) . ?
C2 C3 1.380(17) . ?
C3 C4 1.377(15) . ?
C4 C12 1.383(12) . ?
C4 C5 1.412(16) . ?
C5 C6 1.358(19) . ?
C6 C7 1.397(16) . ?
C7 C11 1.403(13) . ?
C7 C8 1.411(16) . ?
C8 C9 1.316(16) . ?
C9 C10 1.426(15) . ?
C11 C12 1.466(12) . ?
C13 C14 1.399(13) . ?
C14 C15 1.350(15) . ?
C15 C16 1.416(13) . ?
C16 C17 1.406(13) . ?
C16 C24 1.420(11) . ?
C17 C18 1.351(16) . ?
C18 C19 1.451(14) . ?
C19 C20 1.393(13) . ?
C19 C23 1.394(12) . ?
C20 C21 1.373(14) . ?
C21 C22 1.372(14) . ?
C23 C24 1.431(12) . ?
C25 C26 1.566(10) . ?
C27 O6 1.267(10) 1_655 ?
C27 C28 1.552(10) . ?
C28 O8 1.257(11) 1_655 ?
