#------------------------------------------------------------------------------
#$Date: 2008-03-20 09:06:54 +0200 (Thu, 20 Mar 2008) $
#$Revision: 295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014314.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_2014314
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  m105
_journal_page_last  m108
_publ_section_title
;
<i>cis</i>-Dichloro[tris(2-benzimidazolylmethyl)amine]iron(III) chloride ethanol
dihydrate: hydrogen bonding changing the arrangement of tapes built from
\p--\p and C---H...\p interactions
;
loop_
_publ_author_name
  'Feng, Si-Si'
  'Lu, Li-Ping'
  'Wang, Shu-Xia'
  'Li, Li'
  'Zhu, Miao-Li'
_chemical_formula_moiety  'C24 H21 Cl2 Fe N7 + , Cl - , C2 H6 O , 2H2 O'
_chemical_formula_sum  'C26 H31 Cl3 Fe N7 O3'
_chemical_formula_iupac  '[Fe Cl2 (C24 H21 N7)] Cl , C2 H6 O , 2H2 O'
_chemical_formula_weight  651.78
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.3541(12)
_cell_length_b  13.5873(15)
_cell_length_c  21.746(3)
_cell_angle_alpha  90.00
_cell_angle_beta  103.791(5)
_cell_angle_gamma  90.00
_cell_volume  2971.1(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.457
_diffrn_ambient_temperature  298(2)
loop_
_atom_site_type_symbol
_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
  Fe Fe1 0.04350(4) 0.78744(3) 0.69286(2) 0.02969(14) Uani d . 1 . .
  Cl Cl1 0.13300(8) 0.91236(6) 0.75622(4) 0.0457(2) Uani d . 1 . .
  Cl Cl2 -0.01003(8) 0.69246(6) 0.77248(4) 0.0425(2) Uani d . 1 . .
  N N1 -0.0395(2) 0.66172(17) 0.62146(11) 0.0303(6) Uani d . 1 . .
  N N2 -0.1589(2) 0.81868(17) 0.65803(11) 0.0310(6) Uani d . 1 . .
  N N3 -0.3619(2) 0.77724(19) 0.60591(13) 0.0394(7) Uani d . 1 . .
  H H3 -0.4266 0.7417 0.5853 0.047 Uiso d R 1 . .
  N N4 0.2077(2) 0.69665(17) 0.69087(12) 0.0337(6) Uani d . 1 . .
  N N5 0.2905(2) 0.5533(2) 0.67106(13) 0.0426(7) Uani d . 1 . .
  H H5A 0.2932 0.4935 0.6584 0.051 Uiso d R 1 . .
  N N6 0.0700(2) 0.84907(17) 0.60750(11) 0.0323(6) Uani d . 1 . .
  N N7 0.0833(2) 0.82359(19) 0.50866(12) 0.0391(6) Uani d . 1 . .
  H H7A 0.0765 0.7943 0.4730 0.047 Uiso d R 1 . .
  C C1 -0.1811(3) 0.6482(2) 0.62324(16) 0.0374(7) Uani d . 1 . .
  H H1A -0.1871 0.6084 0.6595 0.045 Uiso d R 1 . .
  H H1B -0.2298 0.6155 0.5851 0.045 Uiso d R 1 . .
  C C2 -0.2358(3) 0.7470(2) 0.62845(15) 0.0334(7) Uani d . 1 . .
  C C3 -0.2399(3) 0.9012(2) 0.65456(14) 0.0328(7) Uani d . 1 . .
  C C4 -0.3692(3) 0.8743(2) 0.62206(15) 0.0384(8) Uani d . 1 . .
  C C5 -0.4716(3) 0.9433(3) 0.61094(19) 0.0563(10) Uani d . 1 . .
  H H5 -0.5580 0.9261 0.5904 0.068 Uiso d R 1 . .
  C C6 -0.4392(4) 1.0367(3) 0.63196(19) 0.0592(11) Uani d . 1 . .
  H H6 -0.5052 1.0846 0.6247 0.071 Uiso d R 1 . .
  C C7 -0.3119(3) 1.0632(3) 0.66293(17) 0.0489(9) Uani d . 1 . .
  H H7 -0.2947 1.1280 0.6762 0.059 Uiso d R 1 . .
  C C8 -0.2097(3) 0.9964(2) 0.67537(15) 0.0390(8) Uani d . 1 . .
  H H8 -0.1240 1.0144 0.6965 0.047 Uiso d R 1 . .
  C C9 0.0416(3) 0.5726(2) 0.64314(16) 0.0390(8) Uani d . 1 . .
  H H9A 0.0096 0.5391 0.6760 0.047 Uiso d R 1 . .
  H H9B 0.0366 0.5275 0.6081 0.047 Uiso d R 1 . .
  C C10 0.1808(3) 0.6075(2) 0.66788(15) 0.0355(7) Uani d . 1 . .
  C C11 0.3468(3) 0.7012(2) 0.71076(15) 0.0366(7) Uani d . 1 . .
  C C12 0.3988(3) 0.6112(2) 0.69853(15) 0.0398(8) Uani d . 1 . .
  C C13 0.5347(3) 0.5914(3) 0.71466(18) 0.0553(10) Uani d . 1 . .
  H H13 0.5691 0.5308 0.7066 0.066 Uiso d R 1 . .
  C C14 0.6157(3) 0.6670(3) 0.74372(18) 0.0571(10) Uani d . 1 . .
  H H14 0.7071 0.6570 0.7561 0.068 Uiso d R 1 . .
  C C15 0.5651(3) 0.7573(3) 0.75535(19) 0.0606(11) Uani d . 1 . .
  H H15 0.6235 0.8063 0.7747 0.073 Uiso d R 1 . .
  C C16 0.4299(3) 0.7781(3) 0.73921(17) 0.0479(9) Uani d . 1 . .
  H H16 0.3966 0.8394 0.7466 0.058 Uiso d R 1 . .
  C C17 -0.0275(3) 0.6922(2) 0.55757(15) 0.0375(7) Uani d . 1 . .
  H H17A 0.0193 0.6415 0.5400 0.045 Uiso d R 1 . .
  H H17B -0.1158 0.6986 0.5300 0.045 Uiso d R 1 . .
  C C18 0.0445(3) 0.7884(2) 0.55869(14) 0.0328(7) Uani d . 1 . .
  C C19 0.1273(3) 0.9325(2) 0.58696(15) 0.0349(7) Uani d . 1 . .
  C C20 0.1365(3) 0.9161(2) 0.52471(15) 0.0380(8) Uani d . 1 . .
  C C21 0.1888(3) 0.9862(3) 0.49057(17) 0.0489(9) Uani d . 1 . .
  H H21 0.1968 0.9740 0.4496 0.059 Uiso d R 1 . .
  C C22 0.2274(3) 1.0728(3) 0.52027(19) 0.0546(10) Uani d . 1 . .
  H H22 0.2634 1.1209 0.4989 0.066 Uiso d R 1 . .
  C C23 0.2159(3) 1.0917(3) 0.58181(19) 0.0500(9) Uani d . 1 . .
  H H23 0.2418 1.1527 0.6000 0.060 Uiso d R 1 . .
  C C24 0.1666(3) 1.0220(2) 0.61611(17) 0.0416(8) Uani d . 1 . .
  H H24 0.1588 1.0347 0.6571 0.036(9) Uiso d R 1 . .
  O O1 0.0342(3) 0.80686(18) 0.90414(11) 0.0637(7) Uani d . 1 . .
  H H31 0.0417 0.7933 0.8668 0.101(9) Uiso d R 1 . .
  H H32 0.0943 0.8481 0.9207 0.101(9) Uiso d R 1 . .
  O O2 0.2315(3) 0.37557(18) 0.60241(14) 0.0696(8) Uani d . 1 . .
  H H33 0.1568 0.3482 0.6012 0.101(9) Uiso d R 1 . .
  H H34 0.2274 0.4081 0.5688 0.101(9) Uiso d R 1 . .
  Cl Cl3 0.19657(9) 0.96337(7) 0.99532(5) 0.0565(3) Uani d . 1 . .
  O O3A 0.4659(15) 0.8517(12) 1.0272(5) 0.075(4) Uani d PDU 0.362(11) A 1
  H H3A 0.3883 0.8702 1.0188 0.113 Uiso calc PR 0.362(11) A 1
  C C25A 0.5154(11) 0.8537(11) 0.9713(5) 0.083(5) Uani d PDU 0.362(11) A 1
  H H5AA 0.6007 0.8206 0.9791 0.100 Uiso calc PR 0.362(11) A 1
  H H5BA 0.5279 0.9213 0.9596 0.100 Uiso calc PR 0.362(11) A 1
  C C26A 0.420(2) 0.8040(16) 0.9191(6) 0.138(9) Uani d PDU 0.362(11) A 1
  H H6AA 0.4411 0.7353 0.9189 0.207 Uiso calc PR 0.362(11) A 1
  H H6BA 0.4244 0.8330 0.8794 0.207 Uiso calc PR 0.362(11) A 1
  H H6CA 0.3313 0.8115 0.9251 0.207 Uiso calc PR 0.362(11) A 1
  O O3B 0.4321(11) 0.8111(8) 1.0250(3) 0.097(3) Uani d PDU 0.638(11) A 2
  H H3B 0.3601 0.8359 1.0254 0.145 Uiso calc PR 0.638(11) A 2
  C C25B 0.4284(11) 0.7743(6) 0.9631(4) 0.139(5) Uani d PDU 0.638(11) A 2
  H H5AB 0.3416 0.7463 0.9447 0.167 Uiso calc PR 0.638(11) A 2
  H H5BB 0.4945 0.7229 0.9656 0.167 Uiso calc PR 0.638(11) A 2
  C C26B 0.4557(14) 0.8556(10) 0.9227(4) 0.166(6) Uani d PDU 0.638(11) A 2
  H H6AB 0.4659 0.9160 0.9462 0.249 Uiso calc PR 0.638(11) A 2
  H H6BB 0.3830 0.8617 0.8861 0.249 Uiso calc PR 0.638(11) A 2
  H H6CB 0.5360 0.8418 0.9095 0.249 Uiso calc PR 0.638(11) A 2
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 0.0301(2) 0.0300(3) 0.0277(2) 0.00028(18) 0.00422(19) -0.00328(19)
  Cl1 0.0495(5) 0.0419(5) 0.0424(5) -0.0052(4) 0.0046(4) -0.0134(4)
  Cl2 0.0477(5) 0.0445(5) 0.0358(5) -0.0012(4) 0.0110(4) 0.0039(4)
  N1 0.0325(13) 0.0262(13) 0.0313(14) -0.0017(10) 0.0060(11) -0.0018(11)
  N2 0.0298(13) 0.0310(14) 0.0306(14) 0.0015(11) 0.0039(11) -0.0014(11)
  N3 0.0275(13) 0.0433(16) 0.0436(16) -0.0062(11) 0.0014(12) -0.0034(13)
  N4 0.0313(13) 0.0334(15) 0.0338(14) 0.0022(11) 0.0025(11) -0.0020(12)
  N5 0.0427(15) 0.0397(16) 0.0437(17) 0.0082(13) 0.0071(13) -0.0025(13)
  N6 0.0342(13) 0.0317(14) 0.0307(14) -0.0013(11) 0.0068(12) -0.0014(12)
  N7 0.0480(16) 0.0411(16) 0.0297(14) 0.0003(13) 0.0121(13) -0.0015(13)
  C1 0.0347(16) 0.0340(17) 0.0416(19) -0.0046(14) 0.0054(15) -0.0027(15)
  C2 0.0294(16) 0.0368(17) 0.0336(17) -0.0039(13) 0.0066(14) -0.0009(14)
  C3 0.0310(16) 0.0402(18) 0.0278(17) 0.0008(13) 0.0082(14) -0.0010(14)
  C4 0.0316(16) 0.0409(19) 0.0401(19) 0.0025(14) 0.0037(14) 0.0002(16)
  C5 0.0317(18) 0.066(3) 0.066(3) 0.0092(17) 0.0032(18) 0.000(2)
  C6 0.052(2) 0.051(2) 0.072(3) 0.0198(18) 0.009(2) -0.003(2)
  C7 0.053(2) 0.046(2) 0.048(2) 0.0128(17) 0.0108(18) -0.0080(18)
  C8 0.0412(18) 0.0383(18) 0.0359(18) 0.0025(14) 0.0057(15) -0.0053(15)
  C9 0.0390(17) 0.0329(17) 0.043(2) 0.0026(14) 0.0047(15) -0.0030(15)
  C10 0.0353(16) 0.0396(18) 0.0308(17) 0.0066(14) 0.0061(14) -0.0007(15)
  C11 0.0338(16) 0.045(2) 0.0307(17) -0.0008(14) 0.0067(14) 0.0016(15)
  C12 0.0362(17) 0.048(2) 0.0359(19) 0.0056(15) 0.0103(15) 0.0007(16)
  C13 0.043(2) 0.071(3) 0.053(2) 0.0129(19) 0.0143(18) 0.007(2)
  C14 0.0355(19) 0.082(3) 0.054(2) 0.007(2) 0.0107(18) 0.010(2)
  C15 0.037(2) 0.092(3) 0.051(2) -0.017(2) 0.0067(18) -0.006(2)
  C16 0.0435(19) 0.052(2) 0.049(2) -0.0045(16) 0.0127(17) -0.0051(18)
  C17 0.0437(18) 0.0340(18) 0.0338(18) -0.0032(14) 0.0075(15) -0.0062(14)
  C18 0.0323(16) 0.0354(17) 0.0288(17) 0.0014(13) 0.0038(14) -0.0008(14)
  C19 0.0292(15) 0.0382(18) 0.0358(18) 0.0033(13) 0.0050(14) 0.0051(15)
  C20 0.0334(16) 0.043(2) 0.0366(19) 0.0015(14) 0.0069(15) 0.0057(16)
  C21 0.049(2) 0.053(2) 0.045(2) 0.0004(17) 0.0117(17) 0.0112(18)
  C22 0.044(2) 0.053(2) 0.067(3) -0.0007(17) 0.0142(19) 0.023(2)
  C23 0.0437(19) 0.040(2) 0.062(3) -0.0026(16) 0.0047(18) 0.0043(18)
  C24 0.0468(19) 0.0324(18) 0.045(2) -0.0041(15) 0.0092(16) -0.0012(16)
  O1 0.0861(19) 0.0650(18) 0.0391(15) -0.0035(15) 0.0130(14) -0.0005(13)
  O2 0.0766(18) 0.0534(17) 0.076(2) 0.0006(14) 0.0128(16) -0.0023(15)
  Cl3 0.0599(6) 0.0524(6) 0.0570(6) 0.0064(4) 0.0135(5) 0.0058(5)
  O3A 0.067(6) 0.072(8) 0.080(7) 0.015(5) 0.005(5) 0.018(5)
  C25A 0.082(8) 0.098(8) 0.067(8) -0.001(6) 0.011(6) 0.027(6)
  C26A 0.157(12) 0.120(11) 0.138(12) -0.023(9) 0.034(9) -0.011(9)
  O3B 0.094(6) 0.094(6) 0.085(5) 0.054(5) -0.013(4) -0.012(4)
  C25B 0.132(7) 0.152(8) 0.111(8) 0.059(6) -0.016(6) -0.012(7)
  C26B 0.131(8) 0.210(11) 0.176(10) -0.022(8) 0.074(8) -0.021(8)
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 Cl1 . 2.2426(9) y
  Fe1 Cl2 . 2.3299(9) y
  Fe1 N1 . 2.330(2) y
  Fe1 N2 . 2.095(2) y
  Fe1 N4 . 2.110(2) y
  Fe1 N6 . 2.113(2) y
  N1 C1 . 1.487(4) ?
  N1 C9 . 1.485(4) ?
  N1 C17 . 1.483(4) ?
  N2 C2 . 1.324(4) ?
  N2 C3 . 1.392(4) ?
  N3 C2 . 1.345(4) ?
  N3 C4 . 1.371(4) ?
  N3 H3 . 0.8600 ?
  N4 C10 . 1.314(4) ?
  N4 C11 . 1.403(4) ?
  N5 C10 . 1.342(4) ?
  N5 C12 . 1.384(4) ?
  N5 H5A . 0.8601 ?
  N6 C18 . 1.320(4) ?
  N6 C19 . 1.401(4) ?
  N7 C18 . 1.335(4) ?
  N7 C20 . 1.383(4) ?
  N7 H7A . 0.8599 ?
  C1 C2 . 1.472(4) ?
  C1 H1A . 0.9700 ?
  C1 H1B . 0.9700 ?
  C3 C8 . 1.381(4) ?
  C3 C4 . 1.405(4) ?
  C4 C5 . 1.392(4) ?
  C5 C6 . 1.363(5) ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.378(5) ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.371(4) ?
  C7 H7 . 0.9300 ?
  C8 H8 . 0.9300 ?
  C9 C10 . 1.491(4) ?
  C9 H9A . 0.9700 ?
  C9 H9B . 0.9699 ?
  C11 C12 . 1.387(4) ?
  C11 C16 . 1.401(4) ?
  C12 C13 . 1.393(4) ?
  C13 C14 . 1.381(5) ?
  C13 H13 . 0.9301 ?
  C14 C15 . 1.381(5) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.388(5) ?
  C15 H15 . 0.9301 ?
  C16 H16 . 0.9300 ?
  C17 C18 . 1.503(4) ?
  C17 H17A . 0.9700 ?
  C17 H17B . 0.9700 ?
  C19 C24 . 1.388(4) ?
  C19 C20 . 1.397(4) ?
  C20 C21 . 1.395(4) ?
  C21 C22 . 1.355(5) ?
  C21 H21 . 0.9301 ?
  C22 C23 . 1.395(5) ?
  C22 H22 . 0.9301 ?
  C23 C24 . 1.376(5) ?
  C23 H23 . 0.9300 ?
  C24 H24 . 0.9301 ?
  O1 H31 . 0.8546 ?
  O1 H32 . 0.8510 ?
  O2 H33 . 0.8528 ?
  O2 H34 . 0.8467 ?
  O3A C25A . 1.4294(11) ?
  O3A H3A . 0.8200 ?
  C25A C26A . 1.4794(11) ?
  C25A H5AA . 0.9700 ?
  C25A H5BA . 0.9700 ?
  C26A H6AA . 0.9600 ?
  C26A H6BA . 0.9600 ?
  C26A H6CA . 0.9600 ?
  O3B C25B . 1.4296(11) ?
  O3B H3B . 0.8200 ?
  C25B C26B . 1.4800(11) ?
  C25B H5AB . 0.9700 ?
  C25B H5BB . 0.9700 ?
  C26B H6AB . 0.9600 ?
  C26B H6BB . 0.9600 ?
  C26B H6CB . 0.9600 ?