#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008936.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_2008936
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1440
_journal_page_last  1443
_publ_section_title
;
[Fe(HL)Cl~2~]^.^EtOH, where HL is the monoanion of
benzoylacetone S-n-propylisothiosemicarbazone
;
loop_
_publ_author_name
  'Argay, Gyula'
  "K\'alm\'an, Alajos"
  'Leovac, Vukadin M.'
_chemical_name_common
;
Benzoylacetone-(S-n-propylisothiosemicarbazonato)iron(III)
 dichloride ethanol solvate
;
_chemical_formula_moiety  '[C14 H18 Cl2 Fe1 N3 O1 S1].C2 H6 O1'
_chemical_formula_sum            'C16 H24 Cl2 Fe N3 O2 S'
_[local]_cod_chemical_formula_sum_orig 'C16 H24 Cl2 Fe1 N3 O2 S1'
_chemical_formula_iupac  '[Fe (C14 H18 N3 O S) Cl2], C2 H6 O'
_chemical_formula_weight  449.19
_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  8.7390(10)
_cell_length_b  11.680(2)
_cell_length_c  11.858(2)
_cell_angle_alpha  69.460(10)
_cell_angle_beta  71.690(10)
_cell_angle_gamma  68.870(10)
_cell_volume  1032.5(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.445
_diffrn_ambient_temperature  293(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 0.12085(5) 0.20099(3) 0.41116(3) 0.04184(11) Uani d . 1 . . Fe
  Cl1 0.15153(10) 0.10585(6) 0.26621(7) 0.0599(2) Uani d . 1 . . Cl
  Cl2 -0.15155(9) 0.23964(6) 0.50599(7) 0.05565(18) Uani d . 1 . . Cl
  S1 0.38051(11) -0.08383(6) 0.72498(8) 0.0646(2) Uani d . 1 . . S
  O1 0.1233(3) 0.36492(16) 0.29597(16) 0.0568(5) Uani d . 1 . . O
  N1 0.2223(3) 0.03395(19) 0.5298(2) 0.0511(6) Uani d D 1 . . N
  H1 0.2102(3) -0.0374(8) 0.5357(2) 0.066 Uiso d RD 1 . . H
  N2 0.3191(3) 0.15073(17) 0.59266(19) 0.0471(5) Uani d D 1 . . N
  H2 0.3779(7) 0.1624(2) 0.6311(5) 0.061 Uiso d RD 1 . . H
  N3 0.2493(3) 0.25130(18) 0.50132(18) 0.0411(5) Uani d . 1 . . N
  C1 0.3368(4) -0.2198(2) 0.7186(3) 0.0523(7) Uani d . 1 . . C
  H1A 0.2168 -0.2036 0.7293 0.068 Uiso calc R 1 . . H
  H1B 0.3922 -0.2375 0.6392 0.068 Uiso calc R 1 . . H
  C2 0.2981(3) 0.0381(2) 0.6051(2) 0.0446(6) Uani d . 1 . . C
  C3 0.2589(3) 0.3658(2) 0.4893(2) 0.0429(6) Uani d . 1 . . C
  C4 0.3377(4) 0.3856(3) 0.5745(3) 0.0565(7) Uani d . 1 . . C
  H4A 0.3280 0.4745 0.5557 0.085 Uiso calc R 1 . . H
  H4B 0.4542 0.3380 0.5639 0.085 Uiso calc R 1 . . H
  H4C 0.2812 0.3568 0.6584 0.085 Uiso calc R 1 . . H
  C5 0.1965(3) 0.4710(2) 0.3970(2) 0.0459(6) Uani d . 1 . . C
  H5 0.1984 0.5499 0.3975 0.060 Uiso calc R 1 . . H
  C6 0.1325(3) 0.4697(2) 0.3056(2) 0.0428(6) Uani d . 1 . . C
  C7 0.0735(3) 0.5878(2) 0.2103(2) 0.0437(6) Uani d . 1 . . C
  C8 0.0287(4) 0.5799(3) 0.1118(3) 0.0621(8) Uani d . 1 . . C
  H8 0.0383 0.5004 0.1052 0.081 Uiso calc R 1 . . H
  C9 -0.0300(5) 0.6882(3) 0.0232(3) 0.0762(10) Uani d . 1 . . C
  H9 -0.0592 0.6810 -0.0425 0.099 Uiso calc R 1 . . H
  C10 -0.0457(4) 0.8064(3) 0.0312(3) 0.0703(9) Uani d . 1 . . C
  H10 -0.0843 0.8791 -0.0290 0.091 Uiso calc R 1 . . H
  C11 -0.0037(4) 0.8161(3) 0.1292(3) 0.0665(9) Uani d . 1 . . C
  H11 -0.0152 0.8959 0.1359 0.086 Uiso calc R 1 . . H
  C12 0.0557(4) 0.7078(2) 0.2179(3) 0.0576(7) Uani d . 1 . . C
  H12 0.0841 0.7156 0.2837 0.075 Uiso calc R 1 . . H
  C21 0.4010(4) -0.3320(2) 0.8206(3) 0.0645(8) Uani d . 1 . . C
  H21A 0.5192 -0.3433 0.8122 0.084 Uiso calc R 1 . . H
  H21B 0.3411 -0.3146 0.8995 0.084 Uiso calc R 1 . . H
  C22 0.3786(6) -0.4532(3) 0.8177(4) 0.0968(13) Uani d . 1 . . C
  H22A 0.4206 -0.5222 0.8837 0.145 Uiso calc R 1 . . H
  H22B 0.4396 -0.4715 0.7403 0.145 Uiso calc R 1 . . H
  H22C 0.2615 -0.4428 0.8274 0.145 Uiso calc R 1 . . H
  O13 0.5052(3) 0.1276(2) 0.7612(2) 0.0866(8) Uani d D 1 . . O
  H13 0.5897(11) 0.0687(8) 0.7616(2) 0.113 Uiso d RD 1 . . H
  C14 0.5318(7) 0.2007(4) 0.8178(4) 0.1277(18) Uani d . 1 . . C
  H14A 0.4369 0.2766 0.8146 0.166 Uiso calc R 1 . . H
  H14B 0.6294 0.2284 0.7659 0.166 Uiso calc R 1 . . H
  C15 0.5553(7) 0.1579(4) 0.9367(4) 0.1241(18) Uani d . 1 . . C
  H15A 0.4599 0.1313 0.9920 0.186 Uiso calc R 1 . . H
  H15B 0.5679 0.2253 0.9585 0.186 Uiso calc R 1 . . H
  H15C 0.6546 0.0871 0.9425 0.186 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 0.0569(2) 0.03132(17) 0.0459(2) -0.01666(15) -0.02489(17) -0.00381(14)
  Cl1 0.0818(5) 0.0476(4) 0.0572(4) -0.0050(3) -0.0350(4) -0.0180(3)
  Cl2 0.0600(4) 0.0497(4) 0.0651(4) -0.0158(3) -0.0191(4) -0.0192(3)
  S1 0.1009(6) 0.0369(3) 0.0743(5) -0.0232(4) -0.0597(5) 0.0036(3)
  O1 0.0920(15) 0.0369(9) 0.0537(11) -0.0288(10) -0.0348(11) 0.0015(8)
  N1 0.0741(16) 0.0329(10) 0.0589(14) -0.0199(10) -0.0373(12) -0.0018(9)
  N2 0.0631(14) 0.0321(10) 0.0573(13) -0.0145(10) -0.0345(11) -0.0049(9)
  N3 0.0512(13) 0.0305(9) 0.0464(12) -0.0114(9) -0.0230(10) -0.0050(8)
  C1 0.0647(18) 0.0366(13) 0.0628(18) -0.0177(12) -0.0261(14) -0.0071(12)
  C2 0.0573(16) 0.0324(12) 0.0499(14) -0.0139(11) -0.0251(13) -0.0045(10)
  C3 0.0458(15) 0.0369(12) 0.0514(15) -0.0125(11) -0.0166(12) -0.0120(11)
  C4 0.0708(19) 0.0421(14) 0.0722(19) -0.0166(13) -0.0380(16) -0.0129(13)
  C5 0.0571(16) 0.0325(12) 0.0547(15) -0.0163(11) -0.0203(13) -0.0082(11)
  C6 0.0469(15) 0.0340(12) 0.0467(14) -0.0143(11) -0.0106(12) -0.0064(10)
  C7 0.0490(15) 0.0361(12) 0.0447(14) -0.0169(11) -0.0098(12) -0.0045(11)
  C8 0.094(2) 0.0401(14) 0.0602(18) -0.0180(15) -0.0345(17) -0.0073(13)
  C9 0.120(3) 0.0522(18) 0.066(2) -0.0196(19) -0.050(2) -0.0057(15)
  C10 0.094(2) 0.0448(16) 0.066(2) -0.0119(16) -0.0357(19) 0.0011(14)
  C11 0.091(2) 0.0364(14) 0.072(2) -0.0163(15) -0.0315(18) -0.0030(14)
  C12 0.080(2) 0.0397(14) 0.0597(17) -0.0197(14) -0.0277(16) -0.0071(12)
  C21 0.073(2) 0.0388(15) 0.079(2) -0.0157(14) -0.0286(17) -0.0022(14)
  C22 0.129(3) 0.0454(18) 0.113(3) -0.036(2) -0.022(3) -0.0095(19)
  O13 0.0952(18) 0.0545(12) 0.139(2) 0.0027(12) -0.0779(17) -0.0383(14)
  C14 0.201(6) 0.104(3) 0.111(4) -0.033(3) -0.086(4) -0.031(3)
  C15 0.190(5) 0.104(3) 0.110(4) -0.046(3) -0.077(4) -0.020(3)
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 . 2.045(2) yes
  Fe1 N3 . 2.102(2) yes
  Fe1 O1 . 1.926(2) yes
  Fe1 Cl1 . 2.2580(10)
  yes
  Fe1 Cl2 . 2.2440(10)
  yes
  S1 C2 . 1.747(2) ?
  S1 C1 . 1.793(2) ?
  O1 C6 . 1.301(3) ?
  N1 C2 . 1.289(3) ?
  N2 C2 . 1.344(3) ?
  N2 N3 . 1.389(3) ?
  N3 C3 . 1.325(3) ?
  C1 C21 . 1.509(4) ?
  C3 C5 . 1.398(3) ?
  C3 C4 . 1.505(3) ?
  C5 C6 . 1.373(3) ?
  C6 C7 . 1.485(3) ?
  C7 C8 . 1.384(4) ?
  C7 C12 . 1.386(3) ?
  C8 C9 . 1.380(4) ?
  C9 C10 . 1.371(4) ?
  C10 C11 . 1.375(4) ?
  C11 C12 . 1.383(4) ?
  C21 C22 . 1.510(4) ?
  O13 C14 . 1.371(4) ?
  C14 C15 . 1.375(6) ?
_cod_database_code 2008936