#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/26/2012684.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_2012684
loop_
_publ_author_name
'Liu, Xiaoming'
'Kilner, Colin A.'
'Halcrow, Malcolm A.'
_publ_section_title
;
Tetrakis(5-tert-butylpyrazole-1\kN^2^)tetrachloro-1\kCl,2\k^3^Cl-\m-oxo-
1:2\k^2^O-diiron(III)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m290
_journal_page_last               m291
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe2 Cl4 O (C7 H12 N2)4]'
_chemical_formula_moiety         'C28 H48 Cl4 Fe2 N8 O'
_chemical_formula_sum            'C28 H48 Cl4 Fe2 N8 O'
_chemical_formula_weight         766.24
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.5556(4)
_cell_angle_beta                 88.8661(4)
_cell_angle_gamma                89.3366(5)
_cell_formula_units_Z            2
_cell_length_a                   10.30750(10)
_cell_length_b                   10.92840(10)
_cell_length_c                   17.3424(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1951.25(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.304
_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.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Fe1 0.41378(2) 0.27268(2) 0.785051(14) 0.02569(8) Uani d . 1 . . Fe
Fe2 0.18626(2) 0.51040(2) 0.733357(13) 0.02143(8) Uani d . 1 . . Fe
O3 0.30286(11) 0.38557(10) 0.74966(7) 0.0270(2) Uani d . 1 . . O
Cl4 0.48973(5) 0.17574(5) 0.68300(3) 0.04227(12) Uani d . 1 . . Cl
Cl5 0.30469(5) 0.14164(4) 0.86208(3) 0.04562(13) Uani d . 1 . . Cl
Cl6 0.56810(5) 0.36669(5) 0.84687(3) 0.04381(13) Uani d . 1 . . Cl
Cl7 0.02717(4) 0.66874(4) 0.71027(2) 0.02889(10) Uani d . 1 . . Cl
N8 0.21379(14) 0.49550(14) 0.61217(8) 0.0279(3) Uani d . 1 . . N
N9 0.29234(14) 0.40677(14) 0.58331(8) 0.0282(3) Uani d . 1 . . N
H9 0.3420 0.3579 0.6119 0.034 Uiso calc R 1 . . H
C10 0.28539(18) 0.40240(19) 0.50580(10) 0.0341(4) Uani d . 1 . . C
C11 0.1984(2) 0.4930(2) 0.48349(11) 0.0447(5) Uani d . 1 . . C
H11 0.1720 0.5139 0.4324 0.054 Uiso calc R 1 . . H
C12 0.15653(19) 0.5482(2) 0.55084(11) 0.0383(4) Uani d . 1 . . C
H12 0.0958 0.6141 0.5527 0.046 Uiso calc R 1 . . H
C13 0.36163(19) 0.3101(2) 0.46002(11) 0.0404(5) Uani d . 1 . . C
C14 0.3394(3) 0.3363(3) 0.37413(13) 0.0658(8) Uani d . 1 . . C
H14A 0.2468 0.3291 0.3635 0.099 Uiso calc R 1 . . H
H14B 0.3890 0.2771 0.3441 0.099 Uiso calc R 1 . . H
H14C 0.3681 0.4194 0.3596 0.099 Uiso calc R 1 . . H
C15 0.5070(2) 0.3187(2) 0.47622(13) 0.0434(5) Uani d . 1 . . C
H15A 0.5373 0.4013 0.4615 0.065 Uiso calc R 1 . . H
H15B 0.5551 0.2587 0.4461 0.065 Uiso calc R 1 . . H
H15C 0.5214 0.3017 0.5313 0.065 Uiso calc R 1 . . H
C16 0.3149(3) 0.1803(2) 0.48311(16) 0.0598(7) Uani d . 1 . . C
H16A 0.3332 0.1620 0.5376 0.090 Uiso calc R 1 . . H
H16B 0.3605 0.1209 0.4513 0.090 Uiso calc R 1 . . H
H16C 0.2213 0.1754 0.4751 0.090 Uiso calc R 1 . . H
N17 0.03181(13) 0.38172(12) 0.73012(8) 0.0251(3) Uani d . 1 . . N
N18 0.06060(14) 0.26120(13) 0.72268(9) 0.0283(3) Uani d . 1 . . N
H18 0.1392 0.2298 0.7275 0.034 Uiso calc R 1 . . H
C19 -0.04439(17) 0.19512(16) 0.70704(10) 0.0295(4) Uani d . 1 . . C
C20 -0.14720(18) 0.27707(17) 0.70420(11) 0.0330(4) Uani d . 1 . . C
H20 -0.2353 0.2596 0.6944 0.040 Uiso calc R 1 . . H
C21 -0.09530(17) 0.39078(16) 0.71873(11) 0.0301(4) Uani d . 1 . . C
H21 -0.1441 0.4649 0.7203 0.036 Uiso calc R 1 . . H
C22 -0.0360(2) 0.05790(18) 0.69825(13) 0.0389(4) Uani d . 1 . . C
C23 -0.0167(3) -0.0067(2) 0.77871(16) 0.0673(8) Uani d . 1 . . C
H23A -0.0876 0.0167 0.8137 0.101 Uiso calc R 1 . . H
H23B 0.0662 0.0181 0.7996 0.101 Uiso calc R 1 . . H
H23C -0.0164 -0.0957 0.7737 0.101 Uiso calc R 1 . . H
C24 0.0785(3) 0.0257(2) 0.64687(19) 0.0664(8) Uani d . 1 . . C
H24A 0.0788 -0.0625 0.6386 0.100 Uiso calc R 1 . . H
H24B 0.1591 0.0476 0.6716 0.100 Uiso calc R 1 . . H
H24C 0.0717 0.0710 0.5971 0.100 Uiso calc R 1 . . H
C25 -0.1617(3) 0.0123(2) 0.6678(2) 0.0736(9) Uani d . 1 . . C
H25A -0.1780 0.0520 0.6171 0.110 Uiso calc R 1 . . H
H25B -0.2329 0.0317 0.7036 0.110 Uiso calc R 1 . . H
H25C -0.1559 -0.0766 0.6628 0.110 Uiso calc R 1 . . H
N26 0.33073(14) 0.65078(13) 0.74043(8) 0.0262(3) Uani d . 1 . . N
N27 0.42701(13) 0.63822(13) 0.79259(8) 0.0262(3) Uani d . 1 . . N
H27 0.4517 0.5674 0.8139 0.031 Uiso calc R 1 . . H
C28 0.48066(16) 0.74608(15) 0.80819(10) 0.0276(3) Uani d . 1 . . C
C29 0.41610(18) 0.83397(16) 0.76322(12) 0.0340(4) Uani d . 1 . . C
H29 0.4308 0.9197 0.7606 0.041 Uiso calc R 1 . . H
C30 0.32477(18) 0.77038(16) 0.72253(11) 0.0317(4) Uani d . 1 . . C
H30 0.2661 0.8076 0.6868 0.038 Uiso calc R 1 . . H
C31 0.58927(17) 0.75550(17) 0.86476(11) 0.0324(4) Uani d . 1 . . C
C32 0.6104(2) 0.8911(2) 0.88003(15) 0.0524(6) Uani d . 1 . . C
H32A 0.6317 0.9358 0.8313 0.079 Uiso calc R 1 . . H
H32B 0.6820 0.8983 0.9159 0.079 Uiso calc R 1 . . H
H32C 0.5310 0.9259 0.9027 0.079 Uiso calc R 1 . . H
C33 0.5529(2) 0.6864(2) 0.94078(11) 0.0404(4) Uani d . 1 . . C
H33A 0.4700 0.7182 0.9606 0.061 Uiso calc R 1 . . H
H33B 0.6206 0.6980 0.9786 0.061 Uiso calc R 1 . . H
H33C 0.5449 0.5990 0.9317 0.061 Uiso calc R 1 . . H
C34 0.71368(19) 0.6991(2) 0.83047(13) 0.0434(5) Uani d . 1 . . C
H34A 0.6980 0.6136 0.8188 0.065 Uiso calc R 1 . . H
H34B 0.7836 0.7025 0.8678 0.065 Uiso calc R 1 . . H
H34C 0.7388 0.7453 0.7829 0.065 Uiso calc R 1 . . H
N35 0.16108(14) 0.53483(13) 0.85458(8) 0.0265(3) Uani d . 1 . . N
N36 0.11578(14) 0.64142(13) 0.88234(8) 0.0275(3) Uani d . 1 . . N
H36 0.0775 0.6992 0.8538 0.033 Uiso calc R 1 . . H
C37 0.13576(16) 0.64931(15) 0.95849(10) 0.0264(3) Uani d . 1 . . C
C38 0.19761(19) 0.54193(17) 0.98154(11) 0.0340(4) Uani d . 1 . . C
H38 0.2252 0.5187 1.0321 0.041 Uiso calc R 1 . . H
C39 0.21147(18) 0.47424(16) 0.91543(10) 0.0313(4) Uani d . 1 . . C
H39 0.2514 0.3956 0.9140 0.038 Uiso calc R 1 . . H
C40 0.09855(17) 0.76062(17) 1.00299(11) 0.0312(4) Uani d . 1 . . C
C41 -0.0331(2) 0.81112(19) 0.97703(12) 0.0405(4) Uani d . 1 . . C
H41A -0.0264 0.8411 0.9231 0.061 Uiso calc R 1 . . H
H41B -0.0598 0.8786 1.0095 0.061 Uiso calc R 1 . . H
H41C -0.0977 0.7460 0.9819 0.061 Uiso calc R 1 . . H
C42 0.0885(2) 0.7232(2) 1.08944(12) 0.0438(5) Uani d . 1 . . C
H42A 0.0243 0.6582 1.0974 0.066 Uiso calc R 1 . . H
H42B 0.0617 0.7943 1.1187 0.066 Uiso calc R 1 . . H
H42C 0.1732 0.6932 1.1073 0.066 Uiso calc R 1 . . H
C43 0.2043(2) 0.85660(19) 0.99072(16) 0.0505(6) Uani d . 1 . . C
H43A 0.2874 0.8220 1.0081 0.076 Uiso calc R 1 . . H
H43B 0.1820 0.9284 1.0204 0.076 Uiso calc R 1 . . H
H43C 0.2113 0.8809 0.9358 0.076 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.02496(13) 0.02369(13) 0.02849(14) 0.00402(9) -0.00314(9) -0.00194(9)
Fe2 0.02206(12) 0.02076(12) 0.02166(13) 0.00110(8) -0.00237(9) -0.00254(8)
O3 0.0281(6) 0.0246(6) 0.0284(6) 0.0039(5) -0.0031(5) -0.0029(5)
Cl4 0.0490(3) 0.0405(3) 0.0376(3) 0.0117(2) 0.0028(2) -0.0101(2)
Cl5 0.0500(3) 0.0337(2) 0.0517(3) 0.0015(2) 0.0109(2) 0.0092(2)
Cl6 0.0369(2) 0.0400(3) 0.0558(3) 0.00361(19) -0.0202(2) -0.0083(2)
Cl7 0.0280(2) 0.02482(19) 0.0340(2) 0.00477(15) -0.00568(16) -0.00191(15)
N8 0.0270(7) 0.0329(7) 0.0241(7) 0.0001(6) -0.0015(6) -0.0027(6)
N9 0.0276(7) 0.0343(7) 0.0229(7) -0.0005(6) 0.0000(6) -0.0037(6)
C10 0.0286(9) 0.0506(11) 0.0236(8) -0.0056(8) -0.0006(7) -0.0069(8)
C11 0.0406(11) 0.0700(15) 0.0233(9) 0.0060(10) -0.0054(8) -0.0008(9)
C12 0.0359(10) 0.0513(11) 0.0274(9) 0.0064(8) -0.0043(7) 0.0014(8)
C13 0.0345(10) 0.0594(13) 0.0283(9) -0.0030(9) 0.0030(8) -0.0140(9)
C14 0.0582(15) 0.111(2) 0.0292(11) 0.0204(15) 0.0001(10) -0.0197(13)
C15 0.0350(10) 0.0552(12) 0.0405(11) -0.0006(9) 0.0045(8) -0.0079(9)
C16 0.0563(14) 0.0624(15) 0.0631(16) -0.0161(12) 0.0117(12) -0.0314(13)
N17 0.0262(7) 0.0222(6) 0.0272(7) 0.0007(5) -0.0010(5) -0.0032(5)
N18 0.0242(7) 0.0239(7) 0.0372(8) 0.0003(5) -0.0011(6) -0.0061(6)
C19 0.0292(8) 0.0294(8) 0.0300(9) -0.0054(7) 0.0013(7) -0.0039(7)
C20 0.0270(8) 0.0351(9) 0.0373(10) -0.0042(7) -0.0043(7) -0.0031(7)
C21 0.0257(8) 0.0300(8) 0.0345(9) 0.0016(6) -0.0022(7) -0.0003(7)
C22 0.0398(10) 0.0299(9) 0.0478(12) -0.0060(8) 0.0018(9) -0.0108(8)
C23 0.113(2) 0.0330(11) 0.0562(15) -0.0079(13) -0.0130(15) -0.0004(10)
C24 0.0692(17) 0.0361(12) 0.094(2) 0.0014(11) 0.0262(15) -0.0133(12)
C25 0.0610(16) 0.0416(13) 0.121(3) -0.0110(12) -0.0189(17) -0.0214(15)
N26 0.0258(7) 0.0259(7) 0.0271(7) -0.0011(5) -0.0051(5) -0.0006(5)
N27 0.0257(7) 0.0256(7) 0.0274(7) -0.0005(5) -0.0057(5) 0.0002(5)
C28 0.0255(8) 0.0290(8) 0.0285(8) -0.0035(6) 0.0009(6) -0.0054(7)
C29 0.0331(9) 0.0243(8) 0.0447(11) -0.0033(7) -0.0048(8) -0.0007(7)
C30 0.0317(9) 0.0267(8) 0.0366(10) -0.0008(7) -0.0055(7) 0.0033(7)
C31 0.0283(9) 0.0370(9) 0.0327(9) -0.0031(7) -0.0045(7) -0.0091(7)
C32 0.0530(13) 0.0443(12) 0.0619(15) -0.0104(10) -0.0190(11) -0.0157(11)
C33 0.0359(10) 0.0555(12) 0.0304(10) 0.0031(9) -0.0047(8) -0.0069(9)
C34 0.0267(9) 0.0639(14) 0.0408(11) -0.0037(9) -0.0028(8) -0.0128(10)
N35 0.0299(7) 0.0242(7) 0.0255(7) 0.0019(5) 0.0006(6) -0.0048(5)
N36 0.0319(7) 0.0241(7) 0.0265(7) 0.0047(5) -0.0004(6) -0.0043(5)
C37 0.0264(8) 0.0284(8) 0.0248(8) -0.0012(6) 0.0007(6) -0.0054(6)
C38 0.0441(10) 0.0334(9) 0.0245(8) 0.0057(8) -0.0014(7) -0.0018(7)
C39 0.0410(10) 0.0268(8) 0.0259(8) 0.0044(7) -0.0005(7) -0.0010(7)
C40 0.0304(9) 0.0321(9) 0.0317(9) 0.0033(7) -0.0009(7) -0.0110(7)
C41 0.0424(11) 0.0416(10) 0.0378(10) 0.0112(8) -0.0038(8) -0.0084(8)
C42 0.0483(12) 0.0536(12) 0.0301(10) 0.0109(9) -0.0015(8) -0.0100(9)
C43 0.0473(12) 0.0326(10) 0.0726(16) -0.0064(9) 0.0113(11) -0.0186(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O3 . 1.7710(11) yes
Fe1 Cl5 . 2.2168(5) yes
Fe1 Cl6 . 2.2214(5) yes
Fe1 Cl4 . 2.2256(5) yes
Fe2 O3 . 1.8243(11) yes
Fe2 N8 . 2.1280(14) yes
Fe2 N17 . 2.1395(14) yes
Fe2 N26 . 2.1592(14) yes
Fe2 N35 . 2.1407(14) yes
Fe2 Cl7 . 2.3968(4) yes
N8 C12 . 1.333(2) ?
N8 N9 . 1.361(2) ?
N9 C10 . 1.350(2) ?
N9 H9 . 0.8800 ?
C10 C11 . 1.377(3) ?
C10 C13 . 1.513(3) ?
C11 C12 . 1.396(3) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C14 . 1.526(3) ?
C13 C15 . 1.535(3) ?
C13 C16 . 1.538(3) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
N17 C21 . 1.331(2) ?
N17 N18 . 1.3577(19) ?
N18 C19 . 1.346(2) ?
N18 H18 . 0.8800 ?
C19 C20 . 1.380(3) ?
C19 C22 . 1.515(3) ?
C20 C21 . 1.393(2) ?
C20 H20 . 0.9500 ?
C21 H21 . 0.9500 ?
C22 C25 . 1.507(3) ?
C22 C24 . 1.512(3) ?
C22 C23 . 1.552(3) ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
N26 C30 . 1.331(2) ?
N26 N27 . 1.3579(19) ?
N27 C28 . 1.348(2) ?
N27 H27 . 0.8800 ?
C28 C29 . 1.384(3) ?
C28 C31 . 1.510(2) ?
C29 C30 . 1.397(3) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C33 . 1.533(3) ?
C31 C32 . 1.536(3) ?
C31 C34 . 1.536(3) ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
N35 C39 . 1.333(2) ?
N35 N36 . 1.3539(19) ?
N36 C37 . 1.347(2) ?
N36 H36 . 0.8800 ?
C37 C38 . 1.377(2) ?
C37 C40 . 1.510(2) ?
C38 C39 . 1.395(3) ?
C38 H38 . 0.9500 ?
C39 H39 . 0.9500 ?
C40 C43 . 1.527(3) ?
C40 C41 . 1.528(3) ?
C40 C42 . 1.539(3) ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?