#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000205.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_2000205
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2032
_journal_page_last  2035
loop_
_publ_author_name
 'Coe, B.J.'
 'Foulon, J.-D.'
 'Hamor, T.A.'
 'Jones, C.J.'
 'McCleverty, J.A.'
_chemical_formula_sum  'C23 H19 Fe1 N3 O2'
_chemical_formula_weight  425.3
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_cell_length_a  15.020(9)
_cell_length_b  7.555(2)
_cell_length_c  18.134(15)
_cell_angle_alpha  90
_cell_angle_beta  112.22(6)
_cell_angle_gamma  90
_cell_volume  1905
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.483
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  880
_exptl_absorpt_coefficient_mu  0.828
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Fe -.31350(10)  .12400(10)  .08020(10)     .037
 N(1) .4346(4) .3476(8) .7658(3) .059
 N(2) .0859(3) .2285(6) .5072(3) .045
 N(3) .0906(3) .1728(6) .4446(3) .044
 O(1) .4323(3) .4445(8) .8188(3) .077
 O(2) .5069(3) .2712(10) .7682(3) .090
 C(1) .3485(4) .2216(9) .6330(3) .051
 C(2) .2633(4) .1945(8) .5687(3) .048
 C(3) .1773(4) .2603(7) .5697(3) .039
 C(4) .1744(4) .3526(7) .6352(3) .042
 C(5) .2601(4) .3851(8) .6985(3) .046
 C(6) .3450(4) .3174(8) .6962(3) .045
 C(7) .0789(4) .4120(9) .6391(4) .059
 C(8) -.0007(4) .1328(8) .3832(3) .041
 C(9) .0022(4) .0802(8) .3116(3) .047
 C(10) -.0813(4) .0364(9) .2478(3) .046
 C(11) -.1697(4) .0510(7) .2555(3) .038
 C(12) -.1724(4) .1067(8) .3273(3) .045
 C(13) -.0888(4) .1461(8) .3916(3) .047
 C(14) -.3668(4) -.1281(8) .0744(3) .051
 C(15) -.2681(4) -.1205(8) .1263(3) .046
 C(16) -.2590(4) .0024(7) .1885(3) .041
 C(17) -.3527(4) .0733(8) .1745(3) .046
 C(18) -.4184(4) -.0096(8) .1033(4) .050
 C(19) -.2286(8) .1983(14) .0212(7) .095
 C(20) -.3192(8) .1982(12) -.0296(5) .084
 C(21) -.3735(5) .3146(11) -.0024(5) .077
 C(22) -.3077(8) .3901(10) .0701(5) .085
 C(23) -.2183(6) .3113(13) .0816(5) .087
 H(1) .4156 .1691 .6335 ?
 H(2) .2635 .1218 .5174 ?
 H(5) .2609 .4621 .7489 ?
 H(7A) .0205 .3753 .5847 ?
 H(7B) .0795 .5539 .6465 ?
 H(7C) .0694 .3487 .6891 ?
 H(9) .0706 .0729 .3050 ?
 H(10) -.0777 -.0088 .1924 ?
 H(12) -.2409 .1197 .3334 ?
 H(13) -.0919 .1867 .4477 ?
 H(14) -.3969 -.1202 .0220 ?
 H(15) -.2102 -.1949 .1196 ?
 H(17) -.3704 .1704 .2105 ?
 H(18) -.4948 .0149 .0765 ?
 H(19) -.1716 .1199 .0153 ?
 H(20) -.3473 .1207 -.0835 ?
 H(21) -.4496 .3415 -.0306 ?
 H(22) -.3230 .4863 .1077 ?
 H(23) -.1517 .3373 .1311 ?