#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202265.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_2202265
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m502
_journal_page_last  m503
_publ_section_title
;
Dichloro{N-(2,6-diisopropylphenyl)-2-[(di-2-
pyridylmethyl)amino]ethanamido}iron(II) acetonitrile solvate
;
loop_
_publ_author_name
  'Marilyn M. Olmstead'
  'Christina Troeltzsch'
  'Timothy E. Patten'
_chemical_name_common
;
Bis-chloro-{(N-2,6-diisopropylphenyl)-[(bis-2-pyridlymethyl)amino]-
ethanamido}-iron(II) acetonitrile solvate
;
_chemical_formula_moiety  'C27 H34 Cl2 Fe N4 O, C2 H3 N'
_chemical_formula_sum  'C29 H37 Cl2 Fe N5 O'
_chemical_formula_iupac  '[Fe Cl2 (C27 H34 N4 O)], C H3 C N'
_chemical_formula_weight  598.39
_chemical_melting_point  446
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  13.1579(4)
_cell_length_b  14.2791(5)
_cell_length_c  15.7210(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2953.71(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  91(2)
_exptl_crystal_density_diffrn  1.346
_diffrn_ambient_temperature  91(2)
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 0.713985(15) 0.972432(13) 0.944912(12) 0.01420(5) Uani d . 1 . . Fe
  Cl1 0.75938(3) 0.85357(2) 1.03967(2) 0.01847(7) Uani d . 1 . . Cl
  Cl2 0.58245(3) 1.05705(2) 1.03564(2) 0.01755(7) Uani d . 1 . . Cl
  O1 0.80662(8) 0.90524(8) 0.84702(7) 0.0181(2) Uani d . 1 . . O
  N1 0.82842(10) 1.07675(9) 0.97473(9) 0.0192(3) Uani d . 1 . . N
  N2 0.58382(11) 0.92640(9) 0.87390(8) 0.0197(3) Uani d . 1 . . N
  N3 0.69149(10) 1.08964(9) 0.84539(9) 0.0184(2) Uani d . 1 . . N
  N4 0.86896(10) 0.85919(9) 0.71966(8) 0.0161(2) Uani d . 1 . . N
  H4A 0.8824 0.8773 0.6673 0.019 Uiso calc R 1 . . H
  C1 0.91379(13) 1.05968(11) 1.01947(11) 0.0227(3) Uani d . 1 . . C
  H1 0.9211 1.0005 1.0465 0.027 Uiso calc R 1 . . H
  C2 0.99117(14) 1.12454(13) 1.02774(12) 0.0281(4) Uani d . 1 . . C
  H2 1.0505 1.1102 1.0596 0.034 Uiso calc R 1 . . H
  C3 0.98032(15) 1.21080(14) 0.98872(13) 0.0320(4) Uani d . 1 . . C
  H3 1.0329 1.2562 0.9924 0.038 Uiso calc R 1 . . H
  C4 0.89223(13) 1.23014(11) 0.94435(12) 0.0268(3) Uani d . 1 . . C
  H4 0.8829 1.2894 0.9180 0.032 Uiso calc R 1 . . H
  C5 0.81731(12) 1.16169(10) 0.93884(11) 0.0211(3) Uani d . 1 . . C
  C6 0.71766(13) 1.17651(10) 0.89280(10) 0.0213(3) Uani d . 1 . . C
  H6A 0.6633 1.1913 0.9343 0.026 Uiso calc R 1 . . H
  H6B 0.7238 1.2297 0.8528 0.026 Uiso calc R 1 . . H
  C7 0.58364(13) 1.08689(12) 0.82105(11) 0.0228(3) Uani d . 1 . . C
  H7A 0.5757 1.1153 0.7640 0.027 Uiso calc R 1 . . H
  H7B 0.5438 1.1249 0.8619 0.027 Uiso calc R 1 . . H
  C8 0.54166(12) 0.98849(11) 0.81940(10) 0.0200(3) Uani d . 1 . . C
  C9 0.45969(13) 0.96431(13) 0.76778(11) 0.0264(3) Uani d . 1 . . C
  H9 0.4335 1.0075 0.7274 0.032 Uiso calc R 1 . . H
  C10 0.41723(14) 0.87638(14) 0.77653(12) 0.0303(4) Uani d . 1 . . C
  H10 0.3607 0.8588 0.7426 0.036 Uiso calc R 1 . . H
  C11 0.45758(14) 0.81370(13) 0.83526(12) 0.0291(4) Uani d . 1 . . C
  H11 0.4278 0.7538 0.8436 0.035 Uiso calc R 1 . . H
  C12 0.54264(13) 0.84118(12) 0.88140(11) 0.0240(3) Uani d . 1 . . C
  H12 0.5726 0.7978 0.9197 0.029 Uiso calc R 1 . . H
  C13 0.76084(13) 1.08697(11) 0.77053(10) 0.0203(3) Uani d . 1 . . C
  H13A 0.8308 1.1005 0.7902 0.024 Uiso calc R 1 . . H
  H13B 0.7409 1.1376 0.7309 0.024 Uiso calc R 1 . . H
  C14 0.76199(12) 0.99529(11) 0.72210(10) 0.0201(3) Uani d . 1 . . C
  H14A 0.6911 0.9760 0.7103 0.024 Uiso calc R 1 . . H
  H14B 0.7963 1.0051 0.6668 0.024 Uiso calc R 1 . . H
  C15 0.81530(11) 0.91727(10) 0.76933(9) 0.0161(3) Uani d . 1 . . C
  C16 0.90592(11) 0.76933(10) 0.74647(9) 0.0151(3) Uani d . 1 . . C
  C17 0.98788(11) 0.76245(10) 0.80272(10) 0.0167(3) Uani d . 1 . . C
  C18 1.02026(12) 0.67263(11) 0.82660(10) 0.0191(3) Uani d . 1 . . C
  H18 1.0750 0.6661 0.8655 0.023 Uiso calc R 1 . . H
  C19 0.97355(13) 0.59347(11) 0.79423(11) 0.0212(3) Uani d . 1 . . C
  H19 0.9963 0.5331 0.8112 0.025 Uiso calc R 1 . . H
  C20 0.89360(12) 0.60174(11) 0.73706(10) 0.0209(3) Uani d . 1 . . C
  H20 0.8631 0.5469 0.7143 0.025 Uiso calc R 1 . . H
  C21 0.85729(12) 0.68977(10) 0.71252(10) 0.0176(3) Uani d . 1 . . C
  C22 1.04354(12) 0.84742(10) 0.83756(10) 0.0189(3) Uani d . 1 . . C
  H22 1.0095 0.9050 0.8151 0.023 Uiso calc R 1 . . H
  C23 1.03971(14) 0.85060(12) 0.93484(11) 0.0265(3) Uani d . 1 . . C
  H23A 0.9689 0.8467 0.9538 0.040 Uiso calc R 1 . . H
  H23B 1.0696 0.9094 0.9549 0.040 Uiso calc R 1 . . H
  H23C 1.0782 0.7977 0.9581 0.040 Uiso calc R 1 . . H
  C24 1.15450(12) 0.84763(12) 0.80676(11) 0.0229(3) Uani d . 1 . . C
  H24A 1.1877 0.7892 0.8242 0.034 Uiso calc R 1 . . H
  H24B 1.1905 0.9010 0.8319 0.034 Uiso calc R 1 . . H
  H24C 1.1560 0.8528 0.7446 0.034 Uiso calc R 1 . . H
  C25 0.76486(12) 0.70013(11) 0.65500(10) 0.0213(3) Uani d . 1 . . C
  H25 0.7777 0.7538 0.6156 0.026 Uiso calc R 1 . . H
  C26 0.74310(16) 0.61331(13) 0.60082(12) 0.0307(4) Uani d . 1 . . C
  H26A 0.8039 0.5970 0.5680 0.046 Uiso calc R 1 . . H
  H26B 0.6868 0.6265 0.5618 0.046 Uiso calc R 1 . . H
  H26C 0.7247 0.5609 0.6380 0.046 Uiso calc R 1 . . H
  C27 0.67034(13) 0.72393(13) 0.70881(13) 0.0278(4) Uani d . 1 . . C
  H27A 0.6543 0.6711 0.7463 0.042 Uiso calc R 1 . . H
  H27B 0.6125 0.7361 0.6711 0.042 Uiso calc R 1 . . H
  H27C 0.6841 0.7797 0.7432 0.042 Uiso calc R 1 . . H
  N5 0.71807(16) 0.47898(16) 0.88458(12) 0.0502(5) Uani d . 1 . . N
  C28 0.76392(16) 0.53398(17) 0.92082(12) 0.0382(5) Uani d . 1 . . C
  C29 0.82307(18) 0.60265(18) 0.96872(16) 0.0486(6) Uani d . 1 . . C
  H29A 0.7916 0.6126 1.0245 0.073 Uiso calc R 1 . . H
  H29B 0.8248 0.6620 0.9374 0.073 Uiso calc R 1 . . H
  H29C 0.8925 0.5794 0.9764 0.073 Uiso calc R 1 . . 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 0.01621(9) 0.01389(8) 0.01250(9) 0.00141(7) 0.00049(7) 0.00111(7)
  Cl1 0.02268(16) 0.01662(13) 0.01612(15) 0.00270(12) 0.00246(12) 0.00357(12)
  Cl2 0.01952(16) 0.01894(14) 0.01420(15) 0.00279(12) 0.00081(12) -0.00129(11)
  O1 0.0206(5) 0.0199(5) 0.0138(5) 0.0044(4) 0.0023(4) 0.0022(4)
  N1 0.0192(6) 0.0167(6) 0.0219(6) -0.0001(5) 0.0024(5) -0.0004(5)
  N2 0.0197(6) 0.0218(6) 0.0176(6) 0.0014(5) 0.0015(5) -0.0031(5)
  N3 0.0198(6) 0.0179(5) 0.0174(6) 0.0038(5) 0.0024(5) 0.0012(5)
  N4 0.0202(6) 0.0153(5) 0.0126(5) 0.0035(5) 0.0012(4) 0.0024(4)
  C1 0.0217(7) 0.0224(7) 0.0242(7) -0.0003(6) 0.0013(6) -0.0028(6)
  C2 0.0237(8) 0.0321(9) 0.0285(9) -0.0045(6) -0.0031(6) -0.0041(7)
  C3 0.0332(10) 0.0311(9) 0.0318(9) -0.0123(8) -0.0009(8) -0.0019(7)
  C4 0.0336(9) 0.0188(7) 0.0279(8) -0.0055(6) 0.0024(7) 0.0014(7)
  C5 0.0228(7) 0.0180(6) 0.0226(7) 0.0000(5) 0.0043(6) -0.0011(6)
  C6 0.0224(7) 0.0162(6) 0.0251(7) 0.0009(6) 0.0029(6) 0.0028(5)
  C7 0.0236(8) 0.0225(7) 0.0223(8) 0.0058(6) -0.0045(6) 0.0003(6)
  C8 0.0166(6) 0.0245(7) 0.0190(7) 0.0026(6) -0.0007(5) -0.0020(6)
  C9 0.0207(7) 0.0347(9) 0.0238(8) 0.0050(7) -0.0045(6) -0.0052(7)
  C10 0.0186(7) 0.0406(10) 0.0317(9) -0.0007(7) -0.0028(7) -0.0106(7)
  C11 0.0271(8) 0.0292(8) 0.0309(9) -0.0078(7) 0.0046(7) -0.0084(7)
  C12 0.0233(8) 0.0271(8) 0.0214(8) -0.0019(6) 0.0016(6) -0.0039(6)
  C13 0.0238(8) 0.0179(6) 0.0192(7) 0.0007(5) 0.0033(6) 0.0025(5)
  C14 0.0234(8) 0.0202(6) 0.0166(6) 0.0054(5) 0.0016(5) 0.0024(5)
  C15 0.0158(6) 0.0146(6) 0.0179(7) 0.0009(5) 0.0014(5) 0.0013(5)
  C16 0.0156(6) 0.0144(6) 0.0153(6) 0.0035(5) 0.0024(5) 0.0015(5)
  C17 0.0159(7) 0.0159(6) 0.0181(7) 0.0013(5) 0.0016(5) 0.0007(5)
  C18 0.0177(7) 0.0190(7) 0.0207(7) 0.0016(5) -0.0012(6) 0.0021(5)
  C19 0.0243(8) 0.0140(6) 0.0253(8) 0.0018(6) 0.0005(6) 0.0019(5)
  C20 0.0227(7) 0.0156(7) 0.0244(8) -0.0006(6) -0.0009(6) 0.0004(6)
  C21 0.0182(7) 0.0175(6) 0.0170(7) 0.0007(5) 0.0006(5) -0.0001(5)
  C22 0.0173(6) 0.0156(6) 0.0238(7) 0.0009(5) -0.0016(5) -0.0001(5)
  C23 0.0280(8) 0.0273(8) 0.0241(8) 0.0008(6) 0.0000(6) -0.0068(7)
  C24 0.0194(7) 0.0207(7) 0.0286(8) -0.0015(6) 0.0005(6) 0.0013(6)
  C25 0.0227(8) 0.0199(7) 0.0211(7) 0.0006(6) -0.0036(6) -0.0012(5)
  C26 0.0344(9) 0.0288(8) 0.0290(9) 0.0006(7) -0.0091(7) -0.0071(7)
  C27 0.0199(8) 0.0280(8) 0.0353(10) -0.0004(6) -0.0031(7) -0.0046(7)
  N5 0.0455(11) 0.0742(14) 0.0308(8) -0.0239(11) -0.0039(8) 0.0035(9)
  C28 0.0319(10) 0.0568(13) 0.0258(8) -0.0118(9) 0.0038(7) 0.0025(8)
  C29 0.0427(12) 0.0600(14) 0.0431(13) -0.0189(11) 0.0141(10) -0.0188(11)
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 N2 . 2.1475(14) ?
  Fe1 N1 . 2.1693(13) ?
  Fe1 O1 . 2.1850(11) ?
  Fe1 N3 . 2.3101(13) ?
  Fe1 Cl1 . 2.3360(4) ?
  Fe1 Cl2 . 2.5474(4) ?
  O1 C15 . 1.2387(18) ?
  N1 C5 . 1.3455(19) ?
  N1 C1 . 1.347(2) ?
  N2 C12 . 1.337(2) ?
  N2 C8 . 1.352(2) ?
  N3 C7 . 1.470(2) ?
  N3 C6 . 1.487(2) ?
  N3 C13 . 1.490(2) ?
  N4 C15 . 1.3403(18) ?
  N4 C16 . 1.4354(18) ?
  N4 H4A . 0.8800 ?
  C1 C2 . 1.383(2) ?
  C1 H1 . 0.9500 ?
  C2 C3 . 1.383(3) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.381(3) ?
  C3 H3 . 0.9500 ?
  C4 C5 . 1.391(2) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.513(2) ?
  C6 H6A . 0.9900 ?
  C6 H6B . 0.9900 ?
  C7 C8 . 1.510(2) ?
  C7 H7A . 0.9900 ?
  C7 H7B . 0.9900 ?
  C8 C9 . 1.393(2) ?
  C9 C10 . 1.381(3) ?
  C9 H9 . 0.9500 ?
  C10 C11 . 1.391(3) ?
  C10 H10 . 0.9500 ?
  C11 C12 . 1.390(2) ?
  C11 H11 . 0.9500 ?
  C12 H12 . 0.9500 ?
  C13 C14 . 1.514(2) ?
  C13 H13A . 0.9900 ?
  C13 H13B . 0.9900 ?
  C14 C15 . 1.512(2) ?
  C14 H14A . 0.9900 ?
  C14 H14B . 0.9900 ?
  C16 C17 . 1.398(2) ?
  C16 C21 . 1.409(2) ?
  C17 C18 . 1.403(2) ?
  C17 C22 . 1.519(2) ?
  C18 C19 . 1.384(2) ?
  C18 H18 . 0.9500 ?
  C19 C20 . 1.389(2) ?
  C19 H19 . 0.9500 ?
  C20 C21 . 1.399(2) ?
  C20 H20 . 0.9500 ?
  C21 C25 . 1.523(2) ?
  C22 C23 . 1.531(2) ?
  C22 C24 . 1.538(2) ?
  C22 H22 . 1.0000 ?
  C23 H23A . 0.9800 ?
  C23 H23B . 0.9800 ?
  C23 H23C . 0.9800 ?
  C24 H24A . 0.9800 ?
  C24 H24B . 0.9800 ?
  C24 H24C . 0.9800 ?
  C25 C26 . 1.531(2) ?
  C25 C27 . 1.542(2) ?
  C25 H25 . 1.0000 ?
  C26 H26A . 0.9800 ?
  C26 H26B . 0.9800 ?
  C26 H26C . 0.9800 ?
  C27 H27A . 0.9800 ?
  C27 H27B . 0.9800 ?
  C27 H27C . 0.9800 ?
  N5 C28 . 1.142(3) ?
  C28 C29 . 1.461(3) ?
  C29 H29A . 0.9800 ?
  C29 H29B . 0.9800 ?
  C29 H29C . 0.9800 ?