#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010685.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_2010685
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  179
_journal_page_last  181
_publ_section_title
;
Bis[chlorobis(1,10-phenanthroline-N,N')(thiourea-S)nickel(II)]chloride nitrate
diethanol solvate
;
loop_
_publ_author_name
  'Leopoldo Suescun'
  "Alvaro W. Mombr\'u"
  "Ra\'ul A. Mariezcurrena"
  'Helena Pardo'
  'Silvia Russi'
  'Ricardo Baggio'
_chemical_formula_moiety  'C50 H40 Cl2 N12 Ni2 S2 , Cl- , N O3- , 2C2 H6 O'
_chemical_formula_sum  'C54 H52 Cl3 N13 Ni2 O5 S2'
_chemical_formula_iupac
  '[Ni (C H4 N2 S) (C12 H8 N2)2 Cl]2 , Cl- , N O3- , 2C2 H6 O'
_chemical_formula_weight  1250.98
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'F d d 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'x+1/4, -y+1/4, z+1/4'
  '-x+1/4, y+1/4, z+1/4'
  'x, y+1/2, z+1/2'
  '-x, -y+1/2, z+1/2'
  'x+1/4, -y+3/4, z+3/4'
  '-x+1/4, y+3/4, z+3/4'
  'x+1/2, y, z+1/2'
  '-x+1/2, -y, z+1/2'
  'x+3/4, -y+1/4, z+3/4'
  '-x+3/4, y+1/4, z+3/4'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1/2, z'
  'x+3/4, -y+3/4, z+1/4'
  '-x+3/4, y+3/4, z+1/4'
_cell_length_a  22.813(4)
_cell_length_b  29.024(6)
_cell_length_c  17.113(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  11331(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.467
_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
  Ni1  .70139(3)  .94714(3) 1  .0331(2) Uani d . 1 . . Ni
  Cl1  .76985(9)  .88680(7)  .96910(16)  .0494(5) Uani d . 1 . . Cl
  N11  .6309(3)  .9025(2)  .9767(4)  .0376(13) Uani d . 1 . . N
  C11  .6028(4)  .8744(3) 1.0242(6)  .053(2) Uani d . 1 . . C
  H11  .6150  .8728 1.0760  .063 Uiso calc R 1 . . H
  C12  .5559(4)  .8470(4) 1.0012(7)  .059(2) Uani d . 1 . . C
  H12  .5358  .8291 1.0374  .071 Uiso calc R 1 . . H
  C13  .5396(4)  .8470(4)  .9227(6)  .054(2) Uani d . 1 . . C
  H13  .5089  .8285  .9055  .064 Uiso calc R 1 . . H
  C14  .5698(3)  .8752(3)  .8703(5)  .0391(15) Uani d . 1 . . C
  C15  .5558(4)  .8770(3)  .7884(6)  .051(2) Uani d . 1 . . C
  H15  .5263  .8583  .7685  .061 Uiso calc R 1 . . H
  C16  .5855(4)  .9059(3)  .7398(5)  .0511(19) Uani d . 1 . . C
  H16  .5764  .9065  .6869  .061 Uiso calc R 1 . . H
  C17  .6307(4)  .9357(3)  .7695(5)  .0422(16) Uani d . 1 . . C
  C18  .6596(4)  .9688(3)  .7232(5)  .0504(19) Uani d . 1 . . C
  H18  .6508  .9719  .6704  .060 Uiso calc R 1 . . H
  C19  .7015(4)  .9967(3)  .7579(6)  .053(2) Uani d . 1 . . C
  H19  .7212 1.0185  .7281  .063 Uiso calc R 1 . . H
  C110  .7139(3)  .9922(3)  .8366(5)  .0436(17) Uani d . 1 . . C
  H110  .7423 1.0111  .8588  .052 Uiso calc R 1 . . H
  N12  .6865(3)  .9614(2)  .8816(4)  .0348(12) Uani d . 1 . . N
  C111  .6451(3)  .9346(3)  .8501(4)  .0353(14) Uani d . 1 . . C
  C112  .6152(3)  .9028(2)  .9010(4)  .0348(14) Uani d . 1 . . C
  N21  .6385(3)  .9955(2) 1.0383(4)  .0415(14) Uani d . 1 . . N
  C21  .6104(4) 1.0263(3)  .9963(7)  .058(2) Uani d . 1 . . C
  H21  .6196 1.0298  .9437  .070 Uiso calc R 1 . . H
  C22  .5662(5) 1.0543(4) 1.0299(9)  .075(4) Uani d . 1 . . C
  H22  .5461 1.0755  .9992  .090 Uiso calc R 1 . . H
  C23  .5535(4) 1.0502(4) 1.1060(11)  .085(5) Uani d . 1 . . C
  H23  .5245 1.0687 1.1279  .102 Uiso calc R 1 . . H
  C24  .5831(5) 1.0188(4) 1.1526(8)  .073(3) Uani d U 1 . . C
  C25  .5712(6) 1.0118(5) 1.2318(8)  .082(3) Uani d U 1 . . C
  H25  .5430 1.0298 1.2566  .099 Uiso calc R 1 . . H
  C26  .6008(6)  .9785(5) 1.2736(8)  .083(3) Uani d U 1 . . C
  H26  .5922  .9749 1.3264  .100 Uiso calc R 1 . . H
  C27  .6444(6)  .9491(5) 1.2390(7)  .075(3) Uani d U 1 . . C
  C28  .6765(7)  .9153(5) 1.2773(8)  .085(4) Uani d . 1 . . C
  H28  .6700  .9093 1.3299  .103 Uiso calc R 1 . . H
  C29  .7179(7)  .8908(5) 1.2368(8)  .084(4) Uani d . 1 . . C
  H29  .7395  .8686 1.2632  .101 Uiso calc R 1 . . H
  C210  .7289(5)  .8980(4) 1.1569(6)  .061(2) Uani d . 1 . . C
  H210  .7565  .8803 1.1305  .074 Uiso calc R 1 . . H
  N22  .6990(3)  .9310(3) 1.1195(4)  .0427(14) Uani d . 1 . . N
  C211  .6568(4)  .9569(3) 1.1583(5)  .0480(19) Uani d . 1 . . C
  C212  .6261(3)  .9903(3) 1.1154(5)  .0436(17) Uani d . 1 . . C
  S31  .76989(8) 1.01143(7) 1.02260(14)  .0451(5) Uani d . 1 . . S
  C31  .8404(3) 1.0057(3)  .9918(5)  .0411(15) Uani d . 1 . . C
  N31  .8756(3) 1.0423(3)  .9957(6)  .059(2) Uani d . 1 . . N
  H31A  .9114 1.0402  .9803  .070 Uiso calc R 1 . . H
  H31B  .8626 1.0680 1.0136  .070 Uiso calc R 1 . . H
  N32  .8613(3)  .9663(3)  .9640(7)  .065(2) Uani d . 1 . . N
  H32A  .8971  .9646  .9488  .078 Uiso calc R 1 . . H
  H32B  .8390  .9425  .9612  .078 Uiso calc R 1 . . H
  Cl2  .7500 1.2500  .6902(3)  .0928(16) Uani d SU 1 . . Cl
  N41  .7500 1.2500  .9102(9)  .095(4) Uani d SDU 1 . . N
  O41  .7500 1.2500  .9867(9)  .107(4) Uani d SDU 1 . . O
  O42  .7837(4) 1.2184(3)  .8756(7)  .108(3) Uani d DU 1 . . O
  O51  .8442(8) 1.1467(6)  .9669(8)  .173(7) Uani d DU 1 . . O
  H51  .8281 1.1696  .9488  .207 Uiso calc R 1 . . H
  C51  .8499(6) 1.1516(4) 1.0496(8)  .097(4) Uani d DU 1 . . C
  H51A  .8911 1.1517 1.0636  .116 Uiso calc R 1 . . H
  H51B  .8316 1.1256 1.0754  .116 Uiso calc R 1 . . H
  C52  .8214(6) 1.1960(4) 1.0778(8)  .084(4) Uani d DU 1 . . C
  H52A  .8280 1.1995 1.1329  .126 Uiso calc R 1 . . H
  H52B  .7800 1.1949 1.0677  .126 Uiso calc R 1 . . H
  H52C  .8383 1.2217 1.0505  .126 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
  Ni1  .0314(4)  .0349(4)  .0331(4)  -.0019(3)  .0032(3)  -.0057(3)
  Cl1  .0454(9)  .0386(9)  .0643(12)  .0019(7)  .0021(9)  -.0144(9)
  N11  .035(3)  .041(3)  .037(3)  -.006(2)  .000(2)  -.006(2)
  C11  .053(4)  .052(4)  .054(5)  -.022(4)  .005(4)  .008(4)
  C12  .064(5)  .060(5)  .053(5)  -.024(4)  .008(5)  .005(5)
  C13  .047(4)  .060(5)  .054(5)  -.017(4)  .003(4)  -.005(4)
  C14  .035(3)  .037(3)  .045(4)  -.004(3)  -.003(3)  -.003(3)
  C15  .046(4)  .047(4)  .059(5)  -.006(3)  -.009(4)  -.014(4)
  C16  .053(4)  .063(5)  .037(4)  .006(4)  -.016(3)  -.005(4)
  C17  .045(4)  .044(4)  .038(4)  .007(3)  .004(3)  .001(3)
  C18  .056(5)  .063(5)  .031(3)  .012(4)  .005(3)  .005(4)
  C19  .056(5)  .052(5)  .050(5)  .001(3)  .018(4)  .020(4)
  C110  .042(3)  .039(4)  .050(4)  -.005(3)  .005(3)  .002(3)
  N12  .034(2)  .037(3)  .033(3)  .000(2)  .009(2)  .000(3)
  C111  .031(3)  .040(3)  .034(3)  .007(3)  -.003(3)  -.009(3)
  C112  .029(3)  .037(3)  .039(4)  .004(2)  .000(3)  -.002(3)
  N21  .033(3)  .041(3)  .050(4)  -.005(2)  .005(3)  -.008(3)
  C21  .043(4)  .054(5)  .078(6)  .011(3)  .008(5)  -.005(5)
  C22  .052(5)  .054(5)  .117(11)  .026(5)  .005(6)  -.020(6)
  C23  .042(5)  .076(7)  .137(14)  .013(4)  .017(6)  -.060(8)
  C24  .053(4)  .083(6)  .083(6)  -.027(4)  .033(5)  -.052(5)
  C25  .073(5)  .106(7)  .068(6)  -.029(5)  .032(5)  -.044(5)
  C26  .082(6)  .109(7)  .058(5)  -.038(5)  .034(5)  -.037(5)
  C27  .080(6)  .099(8)  .046(5)  -.044(6)  .023(5)  -.024(5)
  C28  .112(10)  .098(9)  .046(5)  -.040(8)  .005(7)  .011(6)
  C29  .091(8)  .104(10)  .059(7)  -.016(7)  -.021(7)  .016(7)
  C210  .077(6)  .055(5)  .052(5)  -.009(5)  -.016(5)  .009(4)
  N22  .043(3)  .048(3)  .037(3)  -.008(3)  .002(3)  -.004(3)
  C211  .044(4)  .057(4)  .043(4)  -.023(4)  .004(3)  -.014(4)
  C212  .035(3)  .051(4)  .045(4)  -.010(3)  .010(3)  -.019(3)
  S31  .0330(8)  .0432(10)  .0590(12)  -.0046(7)  .0076(8)  -.0194(9)
  C31  .032(3)  .046(4)  .045(4)  -.002(3)  .000(3)  -.007(3)
  N31  .038(3)  .055(4)  .083(6)  -.012(3)  .006(4)  -.010(4)
  N32  .031(3)  .054(4)  .110(7)  -.003(3)  .015(4)  -.030(5)
  Cl2  .0329(13)  .182(5)  .064(2)  -.011(2) 0 0
  N41  .094(7)  .096(7)  .096(7)  -.016(6) 0 0
  O41  .108(7)  .109(7)  .105(8)  -.023(6) 0 0
  O42  .116(5)  .109(5)  .098(5)  -.034(4)  -.010(4)  .009(4)
  O51  .164(10)  .180(10)  .174(11)  -.008(8)  .000(9)  -.023(9)
  C51  .091(7)  .087(7)  .112(9)  -.016(6)  .014(7)  -.037(7)
  C52  .102(8)  .067(6)  .084(7)  -.010(5)  -.021(6)  -.007(5)
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
  Ni1 N12 . 2.096(7) y
  Ni1 N22 . 2.099(7) y
  Ni1 N11 . 2.102(6) y
  Ni1 N21 . 2.111(7) y
  Ni1 Cl1 . 2.405(2) y
  Ni1 S31 . 2.464(2) y
  N11 C11 . 1.318(11) ?
  N11 C112 . 1.345(10) ?
  C11 C12 . 1.390(12) ?
  C12 C13 . 1.393(16) ?
  C13 C14 . 1.395(13) ?
  C14 C112 . 1.412(10) ?
  C14 C15 . 1.438(13) ?
  C15 C16 . 1.362(14) ?
  C16 C17 . 1.438(12) ?
  C17 C18 . 1.411(12) ?
  C17 C111 . 1.418(11) ?
  C18 C19 . 1.384(14) ?
  C19 C110 . 1.383(14) ?
  C110 N12 . 1.335(10) ?
  N12 C111 . 1.336(9) ?
  C111 C112 . 1.439(11) ?
  N21 C21 . 1.316(13) ?
  N21 C212 . 1.358(12) ?
  C21 C22 . 1.415(12) ?
  C22 C23 . 1.34(2) ?
  C23 C24 . 1.38(2) ?
  C24 C25 . 1.398(19) ?
  C24 C212 . 1.432(12) ?
  C25 C26 . 1.38(2) ?
  C26 C27 . 1.440(19) ?
  C27 C28 . 1.39(2) ?
  C27 C211 . 1.426(14) ?
  C28 C29 . 1.37(2) ?
  C29 C210 . 1.407(18) ?
  C210 N22 . 1.337(13) ?
  N22 C211 . 1.391(12) ?
  C211 C212 . 1.404(14) ?
  S31 C31 . 1.700(7) ?
  C31 N32 . 1.326(10) ?
  C31 N31 . 1.335(10) ?
  N41 O41 . 1.309(5) ?
  N41 O42 . 1.335(5) ?
  N41 O42 14_675 1.335(5) ?
  O51 C51 . 1.429(5) ?
  C51 C52 . 1.523(5) ?
_cod_database_code 2010685