#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008054.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_2008054
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  46
_journal_page_last  47
_publ_section_title
;
[N-Salicyl-N,N-bis(salicylidenenitriloethyl)amino]iron(III)
acetonitrile solvate
;
loop_
_publ_author_name
  'Ling He'
  'Qing-Fang Shi'
  'Shao-Hua Gou'
  'Ming Qian'
  'Chun-Ying Duan'
_chemical_formula_moiety  'C25 H24 Fe N3 O3, C2 H3 N'
_chemical_formula_sum  'C27 H27 Fe N4 O3'
_chemical_formula_iupac  '[Fe(C25 H24 N3 O3 )].CH3 CN'
_chemical_formula_weight  511.38
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P-1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  9.969(4)
_cell_length_b  11.671(3)
_cell_length_c  12.706(2)
_cell_angle_alpha  63.859(13)
_cell_angle_beta  77.63(2)
_cell_angle_gamma  65.257(15)
_cell_volume  1204.4(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.410
_diffrn_ambient_temperature  296(2)
_refine_ls_R_factor_obs  0.0447
_refine_ls_wR_factor_obs  0.1116
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Fe1 0.79630(4) 0.63108(4) 0.69774(3) 0.03194(15) Uani d . 1 . Fe
  O1 0.8049(2) 0.4566(2) 0.8288(2) 0.0373(5) Uani d . 1 . O
  O2 0.6624(2) 0.6190(2) 0.6176(2) 0.0442(5) Uani d . 1 . O
  O3 0.6715(2) 0.7301(2) 0.7896(2) 0.0372(5) Uani d . 1 . O
  N1 0.9704(2) 0.6938(2) 0.7233(2) 0.0353(5) Uani d . 1 . N
  N2 0.9981(3) 0.5066(3) 0.6422(2) 0.0383(6) Uani d . 1 . N
  N3 0.7815(3) 0.8216(2) 0.5438(2) 0.0378(6) Uani d . 1 . N
  C1 0.8472(3) 0.3357(3) 0.8246(2) 0.0355(6) Uani d . 1 . C
  C2 0.7845(4) 0.2403(3) 0.9057(3) 0.0479(8) Uani d . 1 . C
  H2A 0.7106(4) 0.2662(3) 0.9585(3) 0.057 Uiso calc R 1 . H
  C3 0.8294(4) 0.1101(4) 0.9091(3) 0.0565(9) Uani d . 1 . C
  H3A 0.7847(4) 0.0503(4) 0.9631(3) 0.068 Uiso calc R 1 . H
  C4 0.9412(4) 0.0670(4) 0.8325(3) 0.0558(9) Uani d . 1 . C
  H4A 0.9709(4) -0.0208(4) 0.8346(3) 0.067 Uiso calc R 1 . H
  C5 1.0073(4) 0.1563(3) 0.7537(3) 0.0499(8) Uani d . 1 . C
  H5A 1.0844(4) 0.1266(3) 0.7044(3) 0.060 Uiso calc R 1 . H
  C6 0.9607(3) 0.2919(3) 0.7458(3) 0.0380(7) Uani d . 1 . C
  C7 1.0413(3) 0.3771(3) 0.6690(3) 0.0423(7) Uani d . 1 . C
  H7A 1.1313(3) 0.3355(3) 0.6364(3) 0.051 Uiso calc R 1 . H
  C8 1.1026(3) 0.5765(3) 0.5866(3) 0.0457(8) Uani d . 1 . C
  H8A 1.0650(3) 0.6538(3) 0.5137(3) 0.055 Uiso calc R 1 . H
  H8B 1.1972(3) 0.5139(3) 0.5700(3) 0.055 Uiso calc R 1 . H
  C9 1.1181(3) 0.6253(4) 0.6753(3) 0.0461(8) Uani d . 1 . C
  H9A 1.1773(3) 0.5473(4) 0.7392(3) 0.055 Uiso calc R 1 . H
  H9B 1.1688(3) 0.6893(4) 0.6377(3) 0.055 Uiso calc R 1 . H
  C10 0.9195(3) 0.8459(3) 0.6640(3) 0.0393(7) Uani d . 1 . C
  H10A 0.9988(3) 0.8751(3) 0.6606(3) 0.047 Uiso calc R 1 . H
  H10B 0.8368(3) 0.8868(3) 0.7088(3) 0.047 Uiso calc R 1 . H
  C11 0.8727(4) 0.8947(3) 0.5408(3) 0.0449(8) Uani d . 1 . C
  H11A 0.8165(4) 0.9929(3) 0.5105(3) 0.054 Uiso calc R 1 . H
  H11B 0.9593(4) 0.8768(3) 0.4896(3) 0.054 Uiso calc R 1 . H
  C12 0.6824(3) 0.8868(3) 0.4660(2) 0.0394(7) Uani d . 1 . C
  H12A 0.6720(3) 0.9768(3) 0.4164(2) 0.047 Uiso calc R 1 . H
  C13 0.5866(3) 0.8333(3) 0.4489(2) 0.0382(7) Uani d . 1 . C
  C14 0.4978(4) 0.9142(4) 0.3499(3) 0.0507(8) Uani d . 1 . C
  H14A 0.5007(4) 1.0004(4) 0.3008(3) 0.061 Uiso calc R 1 . H
  C15 0.4081(4) 0.8689(4) 0.3245(3) 0.0562(9) Uani d . 1 . C
  H15A 0.3520(4) 0.9225(4) 0.2578(3) 0.067 Uiso calc R 1 . H
  C16 0.4014(4) 0.7410(4) 0.3998(3) 0.0575(9) Uani d . 1 . C
  H16A 0.3398(4) 0.7099(4) 0.3830(3) 0.069 Uiso calc R 1 . H
  C17 0.4845(4) 0.6599(4) 0.4987(3) 0.0491(8) Uani d . 1 . C
  H17A 0.4762(4) 0.5761(4) 0.5486(3) 0.059 Uiso calc R 1 . H
  C18 0.5813(3) 0.7022(3) 0.5250(3) 0.0379(7) Uani d . 1 . C
  C19 0.6953(3) 0.7442(3) 0.8816(2) 0.0332(6) Uani d . 1 . C
  C20 0.5723(4) 0.7979(3) 0.9474(3) 0.0430(7) Uani d . 1 . C
  H20A 0.4778(4) 0.8212(3) 0.9261(3) 0.052 Uiso calc R 1 . H
  C21 0.5887(4) 0.8167(4) 1.0424(3) 0.0554(9) Uani d . 1 . C
  H21A 0.5059(4) 0.8494(4) 1.0863(3) 0.066 Uiso calc R 1 . H
  C22 0.7266(4) 0.7875(4) 1.0730(3) 0.0562(9) Uani d . 1 . C
  H22A 0.7377(4) 0.8016(4) 1.1367(3) 0.067 Uiso calc R 1 . H
  C23 0.8494(4) 0.7367(3) 1.0081(3) 0.0464(8) Uani d . 1 . C
  H23A 0.9428(4) 0.7179(3) 1.0286(3) 0.056 Uiso calc R 1 . H
  C24 0.8370(3) 0.7128(3) 0.9127(2) 0.0348(6) Uani d . 1 . C
  C25 0.9769(3) 0.6473(3) 0.8527(3) 0.0403(7) Uani d . 1 . C
  H25A 1.0561(3) 0.6655(3) 0.8672(3) 0.048 Uiso calc R 1 . H
  H25B 1.0024(3) 0.5486(3) 0.8887(3) 0.048 Uiso calc R 1 . H
  C26 0.3403(4) 0.7067(5) 0.7930(3) 0.0576(9) Uani d . 1 . C
  C27 0.4287(5) 0.5655(4) 0.8506(4) 0.0805(13) Uani d . 1 . C
  H27C 0.5200(5) 0.5424(4) 0.8774(4) 0.121 Uiso d R 1 . H
  H27B 0.3880(5) 0.5067(4) 0.9114(4) 0.121 Uiso d R 1 . H
  H27A 0.4381(5) 0.5011(4) 0.8225(4) 0.121 Uiso d R 1 . H
  N4 0.2686(4) 0.8179(4) 0.7472(4) 0.0815(11) Uani d . 1 . N
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 0.0335(2) 0.0324(2) 0.0305(2) -0.0139(2) 0.0012(2) -0.0124(2)
  O1 0.0412(11) 0.0333(11) 0.0329(10) -0.0124(9) 0.0042(9) -0.0130(9)
  O2 0.0543(13) 0.0402(12) 0.0417(12) -0.0228(10) -0.0127(10) -0.0094(10)
  O3 0.0309(10) 0.0417(12) 0.0415(11) -0.0114(9) 0.0011(8) -0.0216(9)
  N1 0.0310(12) 0.0378(13) 0.0368(13) -0.0145(10) 0.0037(10) -0.0149(11)
  N2 0.0400(14) 0.0418(15) 0.0362(13) -0.0182(11) 0.0072(11) -0.0190(11)
  N3 0.0444(14) 0.0362(13) 0.0345(13) -0.0192(11) 0.0010(11) -0.0124(11)
  C1 0.035(2) 0.034(2) 0.0325(15) -0.0099(12) -0.0059(12) -0.0099(12)
  C2 0.047(2) 0.041(2) 0.046(2) -0.0163(15) 0.0062(15) -0.0133(15)
  C3 0.061(2) 0.043(2) 0.059(2) -0.028(2) 0.002(2) -0.010(2)
  C4 0.072(2) 0.038(2) 0.059(2) -0.021(2) -0.007(2) -0.019(2)
  C5 0.059(2) 0.044(2) 0.049(2) -0.015(2) 0.003(2) -0.026(2)
  C6 0.043(2) 0.036(2) 0.035(2) -0.0132(13) -0.0006(13) -0.0165(13)
  C7 0.042(2) 0.048(2) 0.040(2) -0.0150(15) 0.0074(13) -0.0254(15)
  C8 0.042(2) 0.052(2) 0.047(2) -0.023(2) 0.0170(14) -0.026(2)
  C9 0.033(2) 0.054(2) 0.057(2) -0.0196(15) 0.0093(14) -0.028(2)
  C10 0.045(2) 0.038(2) 0.044(2) -0.0248(14) 0.0036(13) -0.0180(14)
  C11 0.058(2) 0.041(2) 0.038(2) -0.029(2) 0.0028(14) -0.0101(14)
  C12 0.046(2) 0.032(2) 0.0314(15) -0.0119(13) 0.0041(13) -0.0101(12)
  C13 0.038(2) 0.038(2) 0.034(2) -0.0069(13) 0.0011(12) -0.0180(13)
  C14 0.049(2) 0.044(2) 0.044(2) -0.003(2) -0.0076(15) -0.0155(15)
  C15 0.048(2) 0.062(2) 0.050(2) 0.001(2) -0.016(2) -0.029(2)
  C16 0.046(2) 0.071(3) 0.067(2) -0.010(2) -0.013(2) -0.043(2)
  C17 0.053(2) 0.053(2) 0.050(2) -0.019(2) -0.005(2) -0.027(2)
  C18 0.037(2) 0.040(2) 0.038(2) -0.0100(13) -0.0008(13) -0.0211(13)
  C19 0.039(2) 0.0306(15) 0.0301(14) -0.0148(12) 0.0022(12) -0.0120(12)
  C20 0.041(2) 0.042(2) 0.044(2) -0.0146(14) 0.0062(13) -0.0187(14)
  C21 0.060(2) 0.059(2) 0.045(2) -0.018(2) 0.013(2) -0.029(2)
  C22 0.074(3) 0.058(2) 0.039(2) -0.019(2) 0.000(2) -0.028(2)
  C23 0.055(2) 0.042(2) 0.042(2) -0.015(2) -0.0104(15) -0.0152(14)
  C24 0.042(2) 0.0313(15) 0.0295(14) -0.0137(13) -0.0022(12) -0.0099(12)
  C25 0.036(2) 0.047(2) 0.038(2) -0.0147(14) -0.0047(13) -0.0160(14)
  C26 0.054(2) 0.070(3) 0.052(2) -0.033(2) 0.000(2) -0.019(2)
  C27 0.063(3) 0.064(3) 0.092(3) -0.020(2) -0.024(2) -0.007(2)
  N4 0.075(2) 0.067(3) 0.090(3) -0.028(2) -0.008(2) -0.016(2)
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 N1 . 2.273(2) Yes
  Fe1 N2 . 2.122(3) Yes
  Fe1 N3 . 2.193(2) Yes
  Fe1 O1 . 1.963(2) Yes
  Fe1 O2 . 1.924(2) Yes
  Fe1 O3 . 1.900(2) Yes
  O1 C1 . 1.315(4) ?
  O2 C18 . 1.314(4) ?
  O3 C19 . 1.329(3) ?
  N1 C10 . 1.486(4) ?
  N1 C25 . 1.494(4) ?
  N1 C9 . 1.496(4) ?
  N2 C7 . 1.284(4) ?
  N2 C8 . 1.462(4) ?
  N3 C12 . 1.288(4) ?
  N3 C11 . 1.471(4) ?
  C1 C2 . 1.410(4) ?
  C1 C6 . 1.423(4) ?
  C2 C3 . 1.375(5) ?
  C3 C4 . 1.393(5) ?
  C4 C5 . 1.376(5) ?
  C5 C6 . 1.412(4) ?
  C6 C7 . 1.437(4) ?
  C8 C9 . 1.527(4) ?
  C10 C11 . 1.515(4) ?
  C12 C13 . 1.434(4) ?
  C13 C14 . 1.411(4) ?
  C13 C18 . 1.422(4) ?
  C14 C15 . 1.362(5) ?
  C15 C16 . 1.395(5) ?
  C16 C17 . 1.379(5) ?
  C17 C18 . 1.403(4) ?
  C19 C24 . 1.402(4) ?
  C19 C20 . 1.406(4) ?
  C20 C21 . 1.371(5) ?
  C21 C22 . 1.370(5) ?
  C22 C23 . 1.387(5) ?
  C23 C24 . 1.397(4) ?
  C24 C25 . 1.509(4) ?
  C26 N4 . 1.127(5) ?
  C26 C27 . 1.423(6) ?
_cod_database_code 2008054