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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/2/00/06/2000674.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_2000674
loop_
_publ_author_name
'Bravic, G.'
'Gaultier, J.'
'Chasseau, D.'
'Lequan, R. M.'
'Lequan, M.'
_publ_section_title
;Structure of
 (η⁵-cyclopentadienyl)(η⁶-1,3,5-trimethylbenzene)iron-7,7,8,8-tetracyano-p-quinodimethane
 (1/2)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1425
_journal_page_last               1428
_journal_paper_doi               10.1107/S0108270192000532
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C38 H25 Fe N8'
_chemical_formula_weight         649.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.914(2)
_cell_length_b                   30.983(3)
_cell_length_c                   6.6290(10)
_cell_volume                     1587.6(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    4.22
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_F_000             696
_cod_data_source_file            pa0263.cif
_cod_data_source_block           pa0263a
_cod_original_cell_volume        1588
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C38 H25 Fe1 N8'
_cod_database_code               2000674
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe(1) .30905(6) .2500 .32813(8)
C(11) .1110(4) .2500 .0656(5)
C(12) .2029(3) .21104(7) .0782(4)
C(13) .3838(3) .21050(8) .1059(4)
C(14) .4718(4) .2500 .1234(6)
C(111) -.0803(5) .2500 .0491(7)
C(131) .4802(5) .16810(10) .1311(6)
C(21) .4410(5) .22710(10) .6014(5)
C(22) .2709(5) .21451(9) .5736(5)
C(23) .1722(5) .2500 .5553(7)
C(31) -.1708(3) .06349(6) .7015(3)
C(32) -.2479(3) .02163(7) .6981(4)
C(33) -.1498(3) -.01454(6) .7279(3)
C(34) .0354(3) -.01235(6) .7637(3)
C(35) .1130(3) .02989(6) .7700(3)
C(36) .0138(3) .06577(6) .7379(4)
C(311) -.2725(3) .10064(7) .6676(4)
C(312) -.1989(3) .14248(7) .6620(4)
N(313) -.1440(3) .17637(7) .6532(5)
C(314) -.4559(3) .09954(7) .6376(4)
N(315) -.6032(3) .09938(7) .6144(4)
C(341) .1366(3) -.04922(6) .7931(4)
C(342) .0646(3) -.09162(7) .7859(4)
N(343) .0106(3) -.12547(7) .7815(4)
C(344) .3203(3) -.04798(7) .8264(4)
N(345) .4683(3) -.04799(7) .8535(4)
H(112) -.100 .250 .193
H(113) -.129 .224 -.025
H(121) .140 .183 .069
H(132) .429 .149 .015
H(133) .605 .174 .125
H(134) .476 .155 .266
H(141) .600 .250 .137
H(211) .543 .206 .622
H(221) .228 .184 .570
H(231) .041 .250 .530
H(321) -.378 .020 .673
H(331) -.208 -.044 .725
H(351) .244 .033 .798
H(361) .071 .095 .737
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe(1) C(11) 2.077(2)
Fe(1) C(12) 2.076(3)
Fe(1) C(13) 2.096(3)
Fe(1) C(14) 2.062(3)
Fe(1) C(21) 2.016(4)
Fe(1) C(22) 2.039(4)
Fe(1) C(23) 2.035(3)
C(11) C(12) 1.402(4)
C(11) C(111) 1.494(4)
C(12) C(13) 1.404(4)
C(13) C(14) 1.401(4)
C(13) C(131) 1.510(5)
C(21) C(22) 1.375(5)
C(22) C(23) 1.339(5)
C(31) C(32) 1.431(3)
C(31) C(36) 1.431(3)
C(31) C(311) 1.395(3)
C(32) C(33) 1.353(3)
C(33) C(34) 1.435(3)
C(34) C(35) 1.442(3)
C(34) C(341) 1.385(3)
C(35) C(36) 1.351(3)
C(311) C(312) 1.425(4)
C(311) C(314) 1.423(4)
C(312) N(313) 1.143(4)
C(314) N(315) 1.143(4)
C(341) C(342) 1.429(3)
C(341) C(344) 1.423(3)
C(342) N(343) 1.131(4)
C(344) N(345) 1.146(4)
