#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008426.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_2008426
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  503
_journal_page_last  506
_publ_section_title
;
1,1'-Bis(3-phenylquinoxalin-2-yl)ferrocene dichloromethane solvate
;
loop_
_publ_author_name
  'Ahmed, S. Zaka,'
  'Glidewell, Christopher'
  'Ferguson, George'
_chemical_formula_moiety  'C38 H26 Fe N4, 0.90(C H2 Cl2)'
_chemical_formula_sum  'C38.90 H27.80 Cl1.80 Fe N4'
_chemical_formula_iupac  '[Fe (C19 H13 N2)2] , 0.9C H2 Cl2'
_chemical_formula_weight  670.78
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.3216(16)
_cell_length_b  12.392(3)
_cell_length_c  15.949(2)
_cell_angle_alpha  83.58(2)
_cell_angle_beta  79.634(16)
_cell_angle_gamma  72.990(15)
_cell_volume  1544.1(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  294.0(10)
_exptl_crystal_density_diffrn  1.443
_diffrn_ambient_temperature  294.0(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Fe1 0.07300(10) 0.09663(6) 0.13964(5) 0.0382(2) Uani d . 1 . . Fe
  C11 0.2946(6) 0.1264(4) 0.1569(3) 0.0384(12) Uani d . 1 . . C
  C12 0.1598(6) 0.2286(4) 0.1576(3) 0.0441(13) Uani d . 1 . . C
  C13 0.0997(7) 0.2465(5) 0.0792(3) 0.0530(15) Uani d . 1 . . C
  C14 0.1950(7) 0.1558(5) 0.0278(3) 0.0529(15) Uani d . 1 . . C
  C15 0.3117(7) 0.0825(4) 0.0754(3) 0.0440(13) Uani d . 1 . . C
  C21 0.0317(6) -0.0394(4) 0.2188(3) 0.0398(13) Uani d . 1 . . C
  C22 -0.0826(6) 0.0653(4) 0.2476(3) 0.0460(13) Uani d . 1 . . C
  C23 -0.1800(7) 0.1184(5) 0.1832(4) 0.0541(15) Uani d . 1 . . C
  C24 -0.1301(6) 0.0501(4) 0.1138(3) 0.0477(14) Uani d . 1 . . C
  C25 0.0009(6) -0.0456(4) 0.1341(3) 0.0438(13) Uani d . 1 . . C
  N1 0.5049(5) -0.0318(3) 0.2027(2) 0.0384(10) Uani d . 1 . . N
  C2 0.3961(6) 0.0675(4) 0.2236(3) 0.0332(11) Uani d . 1 . . C
  C3 0.3818(6) 0.1093(4) 0.3051(3) 0.0383(12) Uani d . 1 . . C
  N4 0.4683(5) 0.0494(3) 0.3645(3) 0.0428(11) Uani d . 1 . . N
  C5 0.5790(6) -0.0540(4) 0.3438(3) 0.0392(12) Uani d . 1 . . C
  C6 0.6716(7) -0.1193(4) 0.4056(4) 0.0545(15) Uani d . 1 . . C
  C7 0.7838(7) -0.2205(5) 0.3850(4) 0.0623(16) Uani d . 1 . . C
  C8 0.8061(7) -0.2603(5) 0.3039(4) 0.0569(16) Uani d . 1 . . C
  C9 0.7168(7) -0.1979(4) 0.2427(4) 0.0529(15) Uani d . 1 . . C
  C10 0.5999(6) -0.0924(4) 0.2622(3) 0.0383(12) Uani d . 1 . . C
  C31 0.2745(6) 0.2233(4) 0.3309(3) 0.0409(13) Uani d . 1 . . C
  C32 0.1270(7) 0.2324(5) 0.3866(3) 0.0526(15) Uani d . 1 . . C
  C33 0.0300(8) 0.3361(6) 0.4147(4) 0.0702(19) Uani d . 1 . . C
  C34 0.0832(10) 0.4305(6) 0.3868(5) 0.079(2) Uani d . 1 . . C
  C35 0.2324(10) 0.4226(5) 0.3321(5) 0.073(2) Uani d . 1 . . C
  C36 0.3293(7) 0.3174(5) 0.3029(4) 0.0573(16) Uani d . 1 . . C
  N41 0.1392(5) -0.0857(3) 0.3490(3) 0.0421(11) Uani d . 1 . . N
  C42 0.1454(6) -0.1185(4) 0.2722(3) 0.0361(12) Uani d . 1 . . C
  C43 0.2544(6) -0.2266(4) 0.2452(3) 0.0377(12) Uani d . 1 . . C
  N44 0.3384(5) -0.3000(3) 0.2990(3) 0.0465(11) Uani d . 1 . . N
  C45 0.3316(7) -0.2678(4) 0.3796(3) 0.0459(13) Uani d . 1 . . C
  C46 0.4267(7) -0.3426(5) 0.4376(4) 0.0586(16) Uani d . 1 . . C
  C47 0.4282(8) -0.3108(5) 0.5159(3) 0.0629(17) Uani d . 1 . . C
  C48 0.3313(8) -0.2013(5) 0.5386(3) 0.0585(16) Uani d . 1 . . C
  C49 0.2376(7) -0.1266(5) 0.4852(3) 0.0534(15) Uani d . 1 . . C
  C50 0.2342(7) -0.1604(4) 0.4034(3) 0.0436(13) Uani d . 1 . . C
  C51 0.2819(6) -0.2656(4) 0.1582(3) 0.0390(12) Uani d . 1 . . C
  C52 0.3921(7) -0.2288(4) 0.0944(3) 0.0469(14) Uani d . 1 . . C
  C53 0.4327(7) -0.2731(5) 0.0147(4) 0.0558(15) Uani d . 1 . . C
  C54 0.3618(8) -0.3522(5) -0.0020(4) 0.0629(17) Uani d . 1 . . C
  C55 0.2528(8) -0.3908(5) 0.0608(4) 0.0637(17) Uani d . 1 . . C
  C56 0.2141(7) -0.3487(4) 0.1408(4) 0.0541(15) Uani d . 1 . . C
  C61 0.6706(10) -0.4739(6) 0.1920(5) 0.090(3) Uani d P 0.898(4) . . C
  Cl61 0.8337(3) -0.44894(18) 0.11461(15) 0.1035(10) Uani d P 0.898(4) . . Cl
  Cl62 0.7299(3) -0.5812(2) 0.26143(18) 0.1282(12) Uani d P 0.898(4) . . Cl
  H12 0.1185 0.2757 0.2027 0.053 Uiso calc R 1 . . H
  H13 0.0122 0.3075 0.0634 0.064 Uiso calc R 1 . . H
  H14 0.1820 0.1470 -0.0275 0.063 Uiso calc R 1 . . H
  H15 0.3888 0.0153 0.0571 0.053 Uiso calc R 1 . . H
  H22 -0.0910 0.0936 0.3003 0.055 Uiso calc R 1 . . H
  H23 -0.2636 0.1873 0.1863 0.065 Uiso calc R 1 . . H
  H24 -0.1755 0.0652 0.0631 0.057 Uiso calc R 1 . . H
  H25 0.0583 -0.1036 0.0982 0.053 Uiso calc R 1 . . H
  H6 0.6568 -0.0940 0.4599 0.065 Uiso calc R 1 . . H
  H7 0.8470 -0.2640 0.4256 0.075 Uiso calc R 1 . . H
  H8 0.8826 -0.3302 0.2916 0.068 Uiso calc R 1 . . H
  H9 0.7328 -0.2245 0.1887 0.064 Uiso calc R 1 . . H
  H32 0.0916 0.1681 0.4058 0.063 Uiso calc R 1 . . H
  H33 -0.0710 0.3420 0.4524 0.084 Uiso calc R 1 . . H
  H34 0.0171 0.5007 0.4052 0.095 Uiso calc R 1 . . H
  H35 0.2691 0.4867 0.3144 0.088 Uiso calc R 1 . . H
  H36 0.4300 0.3111 0.2649 0.069 Uiso calc R 1 . . H
  H46 0.4894 -0.4148 0.4219 0.070 Uiso calc R 1 . . H
  H47 0.4917 -0.3601 0.5539 0.076 Uiso calc R 1 . . H
  H48 0.3318 -0.1795 0.5924 0.070 Uiso calc R 1 . . H
  H49 0.1766 -0.0545 0.5017 0.064 Uiso calc R 1 . . H
  H52 0.4401 -0.1735 0.1048 0.056 Uiso calc R 1 . . H
  H53 0.5090 -0.2484 -0.0276 0.067 Uiso calc R 1 . . H
  H54 0.3872 -0.3803 -0.0559 0.075 Uiso calc R 1 . . H
  H55 0.2047 -0.4455 0.0495 0.076 Uiso calc R 1 . . H
  H56 0.1418 -0.3764 0.1835 0.065 Uiso calc R 1 . . H
  H61A 0.6174 -0.4062 0.2229 0.108 Uiso calc PR 0.898(4) . . H
  H61B 0.5853 -0.4877 0.1636 0.108 Uiso calc PR 0.898(4) . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Fe1 0.0396(5) 0.0388(4) 0.0347(4) -0.0076(3) -0.0066(3) -0.0032(3)
  C11 0.036(3) 0.042(3) 0.037(3) -0.009(2) -0.006(2) -0.007(2)
  C12 0.057(4) 0.033(3) 0.044(3) -0.011(3) -0.014(3) -0.002(2)
  C13 0.070(4) 0.047(4) 0.045(4) -0.015(3) -0.022(3) 0.004(3)
  C14 0.065(4) 0.065(4) 0.039(3) -0.032(3) -0.017(3) 0.008(3)
  C15 0.051(3) 0.048(3) 0.032(3) -0.015(3) 0.001(3) -0.005(3)
  C21 0.038(3) 0.038(3) 0.041(3) -0.010(2) -0.002(2) -0.005(2)
  C22 0.045(3) 0.048(3) 0.042(3) -0.013(3) 0.005(3) -0.009(3)
  C23 0.034(3) 0.051(4) 0.067(4) 0.001(3) -0.004(3) -0.004(3)
  C24 0.044(3) 0.052(4) 0.051(4) -0.015(3) -0.015(3) 0.000(3)
  C25 0.039(3) 0.043(3) 0.051(3) -0.011(3) -0.009(3) -0.007(3)
  N1 0.041(2) 0.036(2) 0.040(3) -0.011(2) -0.009(2) -0.006(2)
  C2 0.036(3) 0.025(3) 0.038(3) -0.010(2) -0.002(2) -0.003(2)
  C3 0.035(3) 0.043(3) 0.042(3) -0.015(2) -0.007(2) -0.012(3)
  N4 0.046(3) 0.042(3) 0.042(3) -0.011(2) -0.012(2) -0.007(2)
  C5 0.042(3) 0.036(3) 0.041(3) -0.011(2) -0.005(2) -0.008(2)
  C6 0.063(4) 0.046(3) 0.049(4) -0.002(3) -0.018(3) -0.002(3)
  C7 0.061(4) 0.054(4) 0.064(4) -0.002(3) -0.022(3) 0.008(3)
  C8 0.058(4) 0.042(3) 0.058(4) 0.005(3) -0.005(3) -0.007(3)
  C9 0.054(4) 0.039(3) 0.058(4) -0.002(3) 0.000(3) -0.014(3)
  C10 0.038(3) 0.040(3) 0.039(3) -0.013(2) -0.004(2) -0.005(2)
  C31 0.047(3) 0.039(3) 0.034(3) -0.005(3) -0.011(3) -0.006(2)
  C32 0.054(4) 0.046(4) 0.048(4) 0.001(3) -0.006(3) -0.008(3)
  C33 0.064(4) 0.068(5) 0.059(4) 0.011(4) -0.006(3) -0.009(4)
  C34 0.091(6) 0.053(5) 0.079(5) 0.024(4) -0.035(4) -0.029(4)
  C35 0.099(6) 0.036(4) 0.089(5) -0.009(4) -0.041(5) -0.008(3)
  C36 0.059(4) 0.048(4) 0.069(4) -0.020(3) -0.008(3) -0.013(3)
  N41 0.051(3) 0.039(2) 0.037(3) -0.013(2) -0.005(2) -0.006(2)
  C42 0.037(3) 0.038(3) 0.035(3) -0.015(2) -0.005(2) 0.000(2)
  C43 0.036(3) 0.040(3) 0.037(3) -0.008(2) -0.009(2) -0.002(2)
  N44 0.058(3) 0.040(3) 0.042(3) -0.012(2) -0.011(2) -0.006(2)
  C45 0.052(3) 0.045(3) 0.044(3) -0.018(3) -0.007(3) -0.005(3)
  C46 0.071(4) 0.055(4) 0.047(4) -0.010(3) -0.018(3) 0.003(3)
  C47 0.078(4) 0.067(4) 0.036(4) -0.009(4) -0.016(3) 0.009(3)
  C48 0.080(5) 0.070(4) 0.032(3) -0.035(4) -0.005(3) -0.002(3)
  C49 0.069(4) 0.048(4) 0.040(3) -0.013(3) -0.006(3) -0.006(3)
  C50 0.049(3) 0.051(3) 0.037(3) -0.023(3) -0.005(3) -0.005(3)
  C51 0.046(3) 0.037(3) 0.039(3) -0.015(2) -0.010(3) -0.006(2)
  C52 0.056(4) 0.041(3) 0.047(4) -0.016(3) -0.011(3) -0.008(3)
  C53 0.061(4) 0.060(4) 0.045(4) -0.018(3) -0.002(3) -0.004(3)
  C54 0.070(4) 0.071(4) 0.048(4) -0.012(4) -0.010(3) -0.023(3)
  C55 0.082(5) 0.063(4) 0.059(4) -0.030(4) -0.013(4) -0.023(3)
  C56 0.059(4) 0.051(4) 0.054(4) -0.017(3) -0.007(3) -0.008(3)
  C61 0.093(6) 0.084(6) 0.082(6) 0.001(5) -0.011(5) -0.030(5)
  Cl61 0.120(2) 0.0846(16) 0.1000(18) -0.0303(14) 0.0181(14) -0.0308(13)
  Cl62 0.121(2) 0.0962(19) 0.134(2) -0.0039(15) 0.0057(17) 0.0197(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Fe1 C15 . 2.032(5) no
  Fe1 C22 . 2.033(5) no
  Fe1 C12 . 2.037(5) no
  Fe1 C25 . 2.037(5) no
  Fe1 C23 . 2.043(5) no
  Fe1 C13 . 2.048(5) no
  Fe1 C11 . 2.053(5) no
  Fe1 C24 . 2.058(5) no
  Fe1 C14 . 2.059(5) no
  Fe1 C21 . 2.064(5) no
  C11 C12 . 1.425(6) no
  C11 C15 . 1.432(6) no
  C11 C2 . 1.473(6) no
  C12 C13 . 1.401(7) no
  C13 C14 . 1.419(7) no
  C14 C15 . 1.393(7) no
  C21 C22 . 1.432(6) no
  C21 C25 . 1.434(6) no
  C21 C42 . 1.463(6) no
  C22 C23 . 1.407(7) no
  C23 C24 . 1.398(7) no
  C24 C25 . 1.409(6) no
  N1 C2 . 1.333(5) y
  N1 C10 . 1.362(6) y
  C2 C3 . 1.425(6) y
  C3 N4 . 1.320(6) y
  C3 C31 . 1.490(6) no
  N4 C5 . 1.376(6) y
  C5 C6 . 1.397(7) y
  C5 C10 . 1.399(6) y
  C6 C7 . 1.359(7) y
  C7 C8 . 1.398(7) y
  C8 C9 . 1.364(7) y
  C9 C10 . 1.411(7) y
  C31 C32 . 1.363(7) no
  C31 C36 . 1.374(7) no
  C32 C33 . 1.377(7) no
  C33 C34 . 1.370(9) no
  C34 C35 . 1.368(9) no
  C35 C36 . 1.397(8) no
  N41 C42 . 1.321(6) y
  N41 C50 . 1.369(6) y
  C42 C43 . 1.443(6) y
  C43 N44 . 1.312(6) y
  C43 C51 . 1.477(6) no
  N44 C45 . 1.375(6) y
  C45 C50 . 1.395(7) y
  C45 C46 . 1.409(7) y
  C46 C47 . 1.354(7) y
  C47 C48 . 1.409(8) y
  C48 C49 . 1.352(7) y
  C49 C50 . 1.421(7) y
  C51 C52 . 1.374(7) no
  C51 C56 . 1.384(7) no
  C52 C53 . 1.388(7) no
  C53 C54 . 1.353(7) no
  C54 C55 . 1.368(8) no
  C55 C56 . 1.382(7) no
  C61 Cl62 . 1.650(8) no
  C61 Cl61 . 1.737(8) no