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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000205.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_2000205
loop_
_publ_author_name
'Coe, B. J.'
'Foulon, J.-D.'
'Hamor, T. A.'
'Jones, C. J.'
'McCleverty, J. A.'
_publ_section_title
;
 Synthesis and structure of 4-ferrocenyl-2'-methyl-4'-nitroazobenzene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2032
_journal_page_last               2035
_journal_paper_doi               10.1107/S0108270191003748
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C23 H19 Fe N3 O2'
_chemical_formula_weight         425.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.22(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.020(9)
_cell_length_b                   7.555(2)
_cell_length_c                   18.134(15)
_cell_volume                     1905(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.828
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             880
_cod_data_source_file            mu0246.cif
_cod_data_source_block           mu0246a
_cod_original_cell_volume        1905
_cod_original_formula_sum        'C23 H19 Fe1 N3 O2'
_cod_database_code               2000205
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 ?
