#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000272.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2000272
loop_
_publ_author_name
'Lettko, K.'
'Liu, S.'
'Zubieta, J.'
_publ_section_title
;
Structure of [LFe(\m-MoO~4~)~3~FeL].CH~2~Cl~2~.H~2~O
(L = 1,4,7-trimethyl-1,4,7-triazacyclononane)
;
_journal_issue 8
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 1723
_journal_page_last 1725
_journal_volume 47
_journal_year 1991
_chemical_formula_sum 'C19 H46 Cl2 Fe2 Mo3 N6 O13'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 15.239(2)
_cell_length_b 16.376(3)
_cell_length_c 28.964(4)
_cell_volume 7228.1(19)
_diffrn_radiation_type mo
_diffrn_radiation_wavelength 0.71073
_exptl_absorpt_coefficient_mu 1.58
_exptl_crystal_density_diffrn 1.91
_exptl_crystal_F_000 4144
_[local]_cod_data_source_file st0478.cif
_[local]_cod_data_source_block st0478a
_[local]_cod_cif_authors_sg_H-M Pbca
_[local]_cod_chemical_formula_sum_orig C19H46N6Fe2Mo3O13Cl2
_cod_original_cell_volume 7227.9(17)
_cod_database_code 2000272
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mo(1) .38190(10) .32530(10) .06030(10) .0280(10)
Mo(2) .59120(10) .15480(10) .12590(10) .0290(10)
Mo(3) .45650(10) .36610(10) .21010(10) .0270(10)
Fe(1) .36510(10) .18580(10) .15680(10) .0270(10)
Fe(2) .59360(10) .37260(10) .10890(10) .0320(10)
O(1) .3071(7) .4010(6) .0568(4) .074(5)
O(2) .3879(8) .2801(7) .0079(3) .080(5)
O(3) .6197(6) .0921(6) .0808(4) .065(4)
O(4) .6526(7) .1308(6) .1724(3) .066(4)
O(5) .5005(8) .3618(6) .2641(3) .068(4)
O(6) .3815(7) .4422(6) .2095(4) .071(5)
O(7) .3466(6) .2537(5) .1028(3) .047(4)
O(8) .4786(5) .1450(6) .1387(3) .047(4)
O(9) .4041(6) .2714(5) .1975(3) .050(4)
O(10) .4852(6) .3690(6) .0739(3) .056(4)
O(11) .6144(7) .2574(5) .1106(4) .062(4)
O(12) .5405(6) .3864(6) .1687(3) .050(4)
N(1) .2275(7) .2012(6) .1773(3) .033(4)
N(2) .3046(7) .0797(6) .1233(3) .032(4)
N(3) .3584(7) .1002(7) .2158(3) .038(4)
N(4) .6031(6) .5044(6) .0993(4) .033(4)
N(5) .6772(8) .3796(6) .0456(4) .042(4)
N(6) .7227(7) .3956(6) .1391(3) .035(4)
C(1) .2051(10) .2893(9) .1777(5) .059(5)
C(2) .3386(11) .0700(10) .0761(5) .067(5)
C(3) .4416(10) .1002(9) .2405(5) .062(5)
C(4) .1760(12) .1629(10) .1393(6) .074(3)
C(5) .2098(11) .0855(10) .1245(6) .073(5)
C(6) .3322(12) .0061(11) .1500(5) .078(5)
C(7) .3356(11) .0162(10) .2001(5) .071(5)
C(8) .2884(11) .1369(11) .2452(6) .078(6)
C(9) .2108(11) .1648(10) .2235(5) .068(5)
C(11) .5192(10) .5431(9) .1108(5) .061(5)
C(12) .6451(11) .3188(10) .0120(6) .070(5)
C(13) .7392(11) .3447(9) .1800(5) .066(5)
C(14) .6206(12) .5158(11) .0491(6) .078(6)
C(15) .6725(12) .4629(11) .0270(6) .080(6)
C(16) .7672(11) .3582(11) .0627(6) .076(5)
C(17) .7916(13) .3853(12) .1071(6) .091(6)
C(18) .7187(12) .4805(11) .1543(6) .087(6)
C(19) .6720(11) .5353(10) .1281(5) .065(5)
O(13) .9525(9) .2414(8) .1616(4) .102(4)
Cl(1) -.0068(11) .2729(10) .0681(6) .061(5)
Cl(2) .1196(19) .3812(18) .0211(10) .145(10)
C(20) -.011(7) .427(7) .054(4) .17(4)
H1A .2375 .3165 .2015 .080
H1B .1433 .2952 .1834 .080
H1C .2192 .3130 .1483 .080
H2A .3218 .1165 .0579 .080
H2B .3150 .0213 .0624 .080
H2C .4014 .0663 .0771 .080
H3A .4867 .0767 .2216 .080
H3B .4354 .0688 .2683 .080
H3C .4573 .1553 .2483 .080
H4A .1748 .1996 .1135 .080
H4B .1173 .1545 .1504 .080
H5A .1886 .0440 .1451 .080
H5B .1878 .0755 .0940 .080
H6A .3896 -.0090 .1397 .080
H6B .2917 -.0372 .1431 .080
H7A .2790 .0023 .2123 .080
H7B .3789 -.0208 .2120 .080
H8A .3138 .1829 .2608 .080
H8B .2714 .0964 .2675 .080
H9A .1720 .1191 .2197 .080
H9B .1834 .2051 .2427 .080
H11A .4738 .5216 .0913 .080
H11B .5236 .6010 .1063 .080
H11C .5053 .5319 .1425 .080
H12A .6493 .2656 .0256 .080
H12B .6800 .3207 -.0156 .080
H12C .5850 .3302 .0045 .080
H13A .6926 .3511 .2020 .080
H13B .7937 .3612 .1938 .080
H13C .7431 .2885 .1709 .080
H14A .6467 .5687 .0454 .080
H14B .5648 .5146 .0338 .080
H15A .6517 .4589 -.0043 .080
H15B .7309 .4849 .0271 .080
H16A .8084 .3810 .0413 .080
H16B .7718 .2997 .0624 .080
H17A .8213 .4366 .1039 .080
H17B .8314 .3455 .1196 .080
H18A .7779 .5002 .1561 .080
H18B .6931 .4804 .1846 .080
H19A .6460 .5742 .1488 .080
H19B .7131 .5627 .1083 .080