#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:39:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178746 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/00/4100077.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_4100077
loop_
_publ_author_name
'Siemeling, Ulrich'
'Rother, Dag'
'Fink, Heinrich'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0436244
_journal_year                    2005
_chemical_formula_moiety         'C22 H8 Cr2 Fe N2 O10'
_chemical_formula_sum            'C22 H8 Cr2 Fe N2 O10'
_chemical_formula_weight         620.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.679(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6386(3)
_cell_length_b                   18.4782(11)
_cell_length_c                   19.2240(10)
_cell_measurement_temperature    110(2)
_cell_volume                     2337.0(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27756(3) 0.361893(11) 0.216923(10) 0.01756(7) Uani 1 1 d . . .
Cr1 Cr -0.19732(4) 0.102273(13) 0.093898(12) 0.02025(7) Uani 1 1 d . . .
Cr2 Cr 0.59201(4) 0.354335(13) -0.064943(12) 0.02090(7) Uani 1 1 d . . .
N1 N -0.04096(19) 0.25614(7) 0.14405(6) 0.0210(3) Uani 1 1 d . . .
N2 N 0.52742(19) 0.34793(7) 0.09409(7) 0.0219(3) Uani 1 1 d . . .
C1 C 0.0018(2) 0.32173(8) 0.17801(8) 0.0192(3) Uani 1 1 d . . .
C2 C 0.0130(2) 0.33199(9) 0.25182(8) 0.0236(3) Uani 1 1 d . . .
H2 H -0.002(3) 0.2957(11) 0.2858(10) 0.028 Uiso 1 1 calc . . .
C3 C 0.0502(2) 0.40653(9) 0.26499(9) 0.0265(3) Uani 1 1 d . . .
H3 H 0.065(3) 0.4292(11) 0.3097(10) 0.032 Uiso 1 1 calc . . .
C4 C 0.0620(2) 0.44178(9) 0.19975(9) 0.0262(3) Uani 1 1 d . . .
H4 H 0.085(3) 0.4920(11) 0.1937(10) 0.031 Uiso 1 1 calc . . .
C5 C 0.0328(2) 0.38931(8) 0.14524(8) 0.0219(3) Uani 1 1 d . . .
H5 H 0.034(3) 0.3976(10) 0.0965(10) 0.026 Uiso 1 1 calc . . .
C6 C 0.5212(2) 0.34702(9) 0.16587(8) 0.0202(3) Uani 1 1 d . . .
C7 C 0.4909(2) 0.28437(9) 0.20700(8) 0.0229(3) Uani 1 1 d . . .
H7 H 0.4652 0.2365 0.1901 0.028 Uiso 1 1 calc R . .
C8 C 0.5065(2) 0.30762(10) 0.27784(8) 0.0267(3) Uani 1 1 d . . .
H8 H 0.4933 0.2776 0.3171 0.032 Uiso 1 1 calc R . .
C9 C 0.5451(2) 0.38340(10) 0.28046(8) 0.0264(3) Uani 1 1 d . . .
H9 H 0.5624 0.4123 0.3217 0.032 Uiso 1 1 calc R . .
C10 C 0.5534(2) 0.40865(9) 0.21107(8) 0.0236(3) Uani 1 1 d . . .
H10 H 0.5760 0.4571 0.1974 0.028 Uiso 1 1 calc R . .
C11 C -0.0939(2) 0.19942(8) 0.12318(7) 0.0211(3) Uani 1 1 d . . .
C12 C 0.0678(3) 0.06325(9) 0.11977(9) 0.0302(4) Uani 1 1 d . . .
C13 C -0.1431(3) 0.11599(9) -0.00075(9) 0.0290(3) Uani 1 1 d . . .
C14 C -0.3037(3) 0.00922(9) 0.07074(9) 0.0289(4) Uani 1 1 d . . .
C15 C -0.4606(3) 0.14446(8) 0.07070(8) 0.0237(3) Uani 1 1 d . . .
C16 C -0.2551(3) 0.08857(9) 0.18705(8) 0.0281(3) Uani 1 1 d . . .
C17 C 0.5476(2) 0.34998(8) 0.03542(8) 0.0219(3) Uani 1 1 d . . .
C18 C 0.7022(3) 0.44853(9) -0.04899(8) 0.0282(3) Uani 1 1 d . . .
C19 C 0.8541(3) 0.31234(9) -0.03922(8) 0.0268(3) Uani 1 1 d . . .
C20 C 0.6451(3) 0.35881(9) -0.15896(9) 0.0280(3) Uani 1 1 d . . .
C21 C 0.4696(3) 0.26082(9) -0.08004(8) 0.0279(3) Uani 1 1 d . . .
C22 C 0.3290(3) 0.39649(10) -0.08942(8) 0.0294(4) Uani 1 1 d . . .
O1 O 0.2259(2) 0.03953(8) 0.13592(8) 0.0443(3) Uani 1 1 d . . .
O2 O -0.1135(2) 0.12272(8) -0.05703(7) 0.0443(3) Uani 1 1 d . . .
O3 O -0.3693(2) -0.04708(7) 0.05874(7) 0.0424(3) Uani 1 1 d . . .
O4 O -0.61727(19) 0.17031(7) 0.05933(6) 0.0318(3) Uani 1 1 d . . .
O5 O -0.2915(2) 0.08008(8) 0.24262(6) 0.0442(3) Uani 1 1 d . . .
O6 O 0.7669(2) 0.50546(7) -0.03975(7) 0.0435(3) Uani 1 1 d . . .
O7 O 1.0119(2) 0.28815(8) -0.02468(7) 0.0392(3) Uani 1 1 d . . .
O8 O 0.6820(2) 0.36148(8) -0.21505(6) 0.0397(3) Uani 1 1 d . . .
O9 O 0.3947(2) 0.20607(7) -0.09044(6) 0.0406(3) Uani 1 1 d . . .
O10 O 0.1720(2) 0.42153(9) -0.10396(7) 0.0429(3) Uani 1 1 d . . .
