#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200154.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_2200154
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m67
_journal_page_last  m69
_publ_section_title
;
Chlorobis(clemizole)copper(II) chloride ethanol solvate
;
loop_
_publ_author_name
  'Braitenbach, Kristin'
  'Parvez, Masood'
_chemical_name_common  'bis-clemizolchlorocopper(II)chloride'
_chemical_formula_moiety  'C38 H40 Cl2 Cu1 N6 Cu 1+, Cl 1-, C2 H6 O'
_chemical_formula_sum  'C40 H46 Cl4 Cu N6 O'
_chemical_formula_iupac  '[Cu Cl (C19 H20 Cl N3)2] Cl, C2 H6 O'
_chemical_formula_weight  832.17
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y, z+1/2'
_cell_length_a  12.809(3)
_cell_length_b  8.608(2)
_cell_length_c  19.482(4)
_cell_angle_alpha  90.00
_cell_angle_beta  95.81(2)
_cell_angle_gamma  90.00
_cell_volume  2137.0(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.293
_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
  Cu1  .46235(4)  .62124(6)  .22865(3)  .0463(2) Uani d . 1 . . Cu
  Cl2  .37580(17)  .40168(18)  .19192(8)  .0858(5) Uani d . 1 . . Cl
  Cl3  .26678(18)  .9707(2)  .78698(12)  .0940(5) Uani d . 1 . . Cl
  Cl1  .75002(17)  -.1810(3)  .5609(2)  .1301(11) Uani d . 1 . . Cl
  N1  .4666(3)  .5515(5)  .3246(2)  .0507(9) Uani d . 1 . . N
  N2  .5503(4)  .4897(6)  .4261(2)  .0592(10) Uani d . 1 . . N
  N3  .6422(3)  .5656(5)  .2580(2)  .0536(9) Uani d . 1 . . N
  C1  .3944(4)  .4911(6)  .3659(2)  .0517(10) Uani d . 1 . . C
  C2  .2864(5)  .4670(7)  .3516(3)  .0634(13) Uani d . 1 . . C
  H2  .2505  .4957  .3096  .076 Uiso calc R 1 . . H
  C3  .2360(6)  .3986(10)  .4030(4)  .085(2) Uani d . 1 . . C
  H3  .1649  .3759  .3949  .102 Uiso calc R 1 . . H
  C4  .2905(7)  .3622(11)  .4678(4)  .092(2) Uani d . 1 . . C
  H4  .2531  .3203  .5019  .111 Uiso calc R 1 . . H
  C5  .3943(7)  .3859(10)  .4819(4)  .085(2) Uani d . 1 . . C
  H5  .4296  .3575  .5241  .102 Uiso calc R 1 . . H
  C6  .4469(5)  .4553(7)  .4303(3)  .0610(12) Uani d . 1 . . C
  C7  .5592(4)  .5465(6)  .3628(3)  .0525(10) Uani d . 1 . . C
  C8  .6577(4)  .5948(7)  .3321(3)  .0604(12) Uani d . 1 . . C
  H8A  .6714  .7043  .3407  .073 Uiso calc R 1 . . H
  H8B  .7172  .5357  .3528  .073 Uiso calc R 1 . . H
  C9  .6572(6)  .3994(7)  .2420(4)  .0710(15) Uani d . 1 . . C
  H9A  .5958  .3387  .2501  .085 Uiso calc R 1 . . H
  H9B  .7180  .3571  .2694  .085 Uiso calc R 1 . . H
  C10  .6733(8)  .4020(11)  .1672(5)  .095(2) Uani d . 1 . . C
  H10A  .6070  .3864  .1392  .113 Uiso calc R 1 . . H
  H10B  .7212  .3202  .1567  .113 Uiso calc R 1 . . H
  C11  .7182(7)  .5584(13)  .1525(4)  .095(2) Uani d . 1 . . C
  H11A  .6731  .6134  .1176  .114 Uiso calc R 1 . . H
  H11B  .7875  .5483  .1371  .114 Uiso calc R 1 . . H
  C12  .7233(6)  .6425(8)  .2221(4)  .0732(15) Uani d . 1 . . C
  H12A  .7919  .6308  .2476  .088 Uiso calc R 1 . . H
  H12B  .7081  .7523  .2158  .088 Uiso calc R 1 . . H
  C13  .6342(6)  .4744(8)  .4825(3)  .0684(14) Uani d . 1 . . C
  H13A  .6132  .5260  .5231  .082 Uiso calc R 1 . . H
  H13B  .6967  .5259  .4696  .082 Uiso calc R 1 . . H
  C14  .6599(5)  .3067(7)  .4997(3)  .0652(13) Uani d . 1 . . C
  C15  .6902(5)  .2068(7)  .4515(3)  .0639(13) Uani d . 1 . . C
  H15  .6913  .2398  .4061  .077 Uiso calc R 1 . . H
  C16  .7198(5)  .0552(9)  .4696(4)  .0779(17) Uani d . 1 . . C
  H16  .7432  -.0124  .4372  .093 Uiso calc R 1 . . H
  C17  .7135(5)  .0081(8)  .5363(5)  .081(2) Uani d . 1 . . C
  C18  .6787(7)  .1037(10)  .5853(4)  .090(2) Uani d . 1 . . C
  H18  .6718  .0676  .6296  .107 Uiso calc R 1 . . H
  C19  .6540(7)  .2557(10)  .5670(3)  .088(2) Uani d . 1 . . C
  H19  .6332  .3242  .5999  .106 Uiso calc R 1 . . H
  Cl1A  .97099(13) 1.1523(3)  .01150(11)  .0980(6) Uani d . 1 . . Cl
  N1A  .4622(3)  .7177(4)  .13661(19)  .0475(8) Uani d . 1 . . N
  N2A  .4863(3)  .9222(5)  .0723(2)  .0489(8) Uani d . 1 . . N
  N3A  .4530(4)  .8668(5)  .2573(2)  .0517(9) Uani d . 1 . . N
  C1A  .4551(4)  .6703(6)  .0682(2)  .0484(9) Uani d . 1 . . C
  C2A  .4358(4)  .5239(6)  .0368(3)  .0572(11) Uani d . 1 . . C
  H2A  .4252  .4358  .0628  .069 Uiso calc R 1 . . H
  C3A  .4333(5)  .5170(8)  -.0337(3)  .0673(14) Uani d . 1 . . C
  H3A  .4206  .4217  -.0555  .081 Uiso calc R 1 . . H
  C4A  .4491(5)  .6473(9)  -.0739(3)  .0710(15) Uani d . 1 . . C
  H4A  .4457  .6369  -.1216  .085 Uiso calc R 1 . . H
  C5A  .4697(4)  .7914(7)  -.0446(3)  .0610(12) Uani d . 1 . . C
  H5A  .4811  .8784  -.0712  .073 Uiso calc R 1 . . H
  C6A  .4725(4)  .7995(6)  .0275(3)  .0501(10) Uani d . 1 . . C
  C7A  .4802(4)  .8678(5)  .1364(3)  .0458(9) Uani d . 1 . . C
  C8A  .4924(4)  .9613(5)  .2016(3)  .0531(10) Uani d . 1 . . C
  H8A1  .5656  .9874  .2135  .064 Uiso calc R 1 . . H
  H8A2  .4526 1.0570  .1954  .064 Uiso calc R 1 . . H
  C9A  .4964(6)  .9266(7)  .3261(3)  .0680(15) Uani d . 1 . . C
  H9A1  .5704  .9511  .3264  .082 Uiso calc R 1 . . H
  H9A2  .4879  .8507  .3619  .082 Uiso calc R 1 . . H
  C10A  .4325(8) 1.0738(8)  .3372(4)  .087(2) Uani d . 1 . . C
  H10C  .4260 1.0904  .3858  .105 Uiso calc R 1 . . H
  H10D  .4649 1.1645  .3187  .105 Uiso calc R 1 . . H
  C11A  .3258(8) 1.0413(9)  .2978(5)  .097(3) Uani d . 1 . . C
  H11C  .3057 1.1252  .2659  .117 Uiso calc R 1 . . H
  H11D  .2724 1.0304  .3295  .117 Uiso calc R 1 . . H
  C12A  .3386(5)  .8900(7)  .2589(4)  .0693(15) Uani d . 1 . . C
  H12C  .3084  .8041  .2823  .083 Uiso calc R 1 . . H
  H12D  .3040  .8971  .2124  .083 Uiso calc R 1 . . H
  C13A  .5167(4) 1.0812(5)  .0530(3)  .0549(11) Uani d . 1 . . C
  H13C  .5023 1.1530  .0892  .066 Uiso calc R 1 . . H
  H13D  .4746 1.1121  .0110  .066 Uiso calc R 1 . . H
  C14A  .6311(4) 1.0910(5)  .0418(3)  .0487(9) Uani d . 1 . . C
  C15A  .7071(5) 1.0121(8)  .0812(4)  .0749(17) Uani d . 1 . . C
  H15A  .6875  .9434  .1144  .090 Uiso calc R 1 . . H
  C16A  .8129(5) 1.0303(9)  .0735(4)  .0799(18) Uani d . 1 . . C
  H16A  .8639  .9781  .1020  .096 Uiso calc R 1 . . H
  C17A  .8398(4) 1.1281(7)  .0225(3)  .0615(12) Uani d . 1 . . C
  C18A  .7660(6) 1.2072(10)  -.0177(4)  .087(2) Uani d . 1 . . C
  H18A  .7854 1.2719  -.0525  .104 Uiso calc R 1 . . H
  C19A  .6617(5) 1.1915(9)  -.0070(3)  .0742(17) Uani d . 1 . . C
  H19A  .6113 1.2499  -.0333  .089 Uiso calc R 1 . . H
  O1  .4386(8)  .1708(12)  .8635(5)  .075(2) Uiso d PD  .50 . . O
  H1  .3784  .2031  .8555  .113 Uiso calc PR  .50 . . H
  C20  .507(2)  .257(3)  .8226(11)  .162(11) Uiso d PD  .50 . . C
  H20A  .5765  .2632  .8475  .195 Uiso calc PR  .50 . . H
  H20B  .4806  .3618  .8157  .195 Uiso calc PR  .50 . . H
  C21  .515(2)  .183(4)  .7544(10)  .143(8) Uiso d PD  .50 . . C
  H21A  .5681  .2342  .7314  .214 Uiso calc PR  .50 . . H
  H21B  .4487  .1908  .7268  .214 Uiso calc PR  .50 . . H
  H21C  .5332  .0751  .7609  .214 Uiso calc PR  .50 . . H
  O1A  -.0786(15)  .298(2)  .2525(10)  .140(5) Uiso d PD  .50 . . O
  H1A  -.0841  .2573  .2900  .211 Uiso calc PR  .50 . . H
  C20A  .010(2)  .231(3)  .222(2)  .191(15) Uiso d PD  .50 . . C
  H20C  -.0151  .1609  .1850  .229 Uiso calc PR  .50 . . H
  H20D  .0531  .1721  .2568  .229 Uiso calc PR  .50 . . H
  C21A  .072(2)  .362(4)  .1950(19)  .169(12) Uiso d PD  .50 . . C
  H21D  .1304  .3205  .1737  .254 Uiso calc PR  .50 . . H
  H21E  .0978  .4291  .2325  .254 Uiso calc PR  .50 . . H
  H21F  .0281  .4209  .1617  .254 Uiso calc PR  .50 . . 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
  Cu1  .0565(4)  .0345(3)  .0483(3)  -.0038(3)  .0065(2)  .0046(3)
  Cl2  .1281(15)  .0611(8)  .0686(8)  -.0445(9)  .0122(8)  -.0036(6)
  Cl3  .1004(12)  .0766(10)  .1032(12)  -.0109(9)  .0022(10)  .0028(9)
  Cl1  .0727(10)  .0767(11)  .237(3)  .0019(9)  -.0047(14)  .0627(17)
  N1  .052(2)  .044(2)  .057(2)  -.0018(16)  .0085(17)  .0061(17)
  N2  .070(3)  .057(2)  .051(2)  .011(2)  .0047(19)  .0032(18)
  N3  .056(2)  .0408(18)  .066(2)  -.0024(17)  .0152(18)  .0007(17)
  C1  .062(3)  .044(2)  .051(2)  .004(2)  .014(2)  .0024(19)
  C2  .059(3)  .059(3)  .075(3)  -.006(2)  .020(2)  -.003(2)
  C3  .069(4)  .096(5)  .096(5)  -.018(3)  .035(3)  -.006(4)
  C4  .100(5)  .109(6)  .074(4)  -.014(4)  .040(4)  .011(4)
  C5  .105(5)  .099(5)  .054(3)  -.004(4)  .028(3)  .014(3)
  C6  .079(4)  .049(3)  .057(3)  .006(2)  .018(2)  .003(2)
  C7  .060(3)  .045(2)  .053(2)  .007(2)  .009(2)  .0039(19)
  C8  .057(3)  .056(3)  .067(3)  -.002(2)  .001(2)  .005(2)
  C9  .078(4)  .052(3)  .085(4)  .013(3)  .017(3)  -.003(3)
  C10  .105(6)  .088(5)  .090(5)  .014(4)  .008(4)  -.032(4)
  C11  .089(5)  .122(7)  .078(4)  .022(5)  .033(4)  .013(4)
  C12  .066(3)  .071(4)  .086(4)  -.001(3)  .024(3)  .005(3)
  C13  .086(4)  .067(3)  .050(2)  .004(3)  -.005(2)  -.002(2)
  C14  .076(3)  .059(3)  .056(3)  -.004(3)  -.012(2)  .005(2)
  C15  .065(3)  .061(3)  .065(3)  .006(3)  .000(2)  .006(2)
  C16  .057(3)  .067(3)  .109(5)  -.001(3)  .005(3)  -.002(3)
  C17  .052(3)  .066(4)  .120(6)  -.002(3)  -.017(3)  .022(4)
  C18  .103(5)  .089(5)  .072(4)  .001(4)  -.017(4)  .029(4)
  C19  .122(6)  .090(5)  .050(3)  .004(4)  -.007(3)  .006(3)
  Cl1A  .0539(8)  .1400(18)  .1020(12)  -.0080(9)  .0175(8)  .0177(12)
  N1A  .059(2)  .0355(17)  .0478(19)  -.0018(15)  .0028(16)  .0048(15)
  N2A  .053(2)  .0383(18)  .057(2)  .0015(15)  .0131(16)  .0105(16)
  N3A  .062(2)  .0394(18)  .054(2)  -.0013(16)  .0094(17)  -.0013(15)
  C1A  .050(2)  .043(2)  .053(2)  -.0001(18)  .0053(18)  .0019(19)
  C2A  .067(3)  .042(2)  .062(3)  -.002(2)  .003(2)  -.006(2)
  C3A  .067(3)  .066(3)  .068(3)  .004(3)  .004(2)  -.024(3)
  C4A  .070(3)  .091(4)  .053(3)  .006(3)  .009(2)  -.007(3)
  C5A  .064(3)  .069(3)  .052(2)  .008(2)  .014(2)  .006(2)
  C6A  .046(2)  .051(2)  .053(2)  .0026(19)  .0027(18)  .007(2)
  C7A  .048(2)  .033(2)  .056(2)  -.0001(16)  .0059(18)  .0045(17)
  C8A  .068(3)  .0336(19)  .058(2)  -.0017(19)  .010(2)  .0045(18)
  C9A  .102(5)  .049(3)  .052(3)  .011(3)  .006(3)  -.009(2)
  C10A  .131(7)  .052(3)  .082(4)  .011(4)  .030(4)  -.012(3)
  C11A  .114(6)  .059(3)  .127(6)  .027(4)  .050(5)  .008(4)
  C12A  .060(3)  .057(3)  .092(4)  .004(2)  .018(3)  .005(3)
  C13A  .058(3)  .034(2)  .074(3)  -.0003(18)  .011(2)  .018(2)
  C14A  .056(2)  .0339(19)  .057(2)  -.0011(17)  .0097(19)  .0069(17)
  C15A  .062(3)  .075(4)  .091(4)  .011(3)  .021(3)  .043(3)
  C16A  .061(3)  .084(4)  .095(4)  .009(3)  .008(3)  .030(4)
  C17A  .052(3)  .068(3)  .064(3)  -.005(2)  .008(2)  -.003(2)
  C18A  .066(3)  .107(5)  .088(4)  -.010(3)  .011(3)  .048(4)
  C19A  .067(3)  .081(4)  .075(3)  -.002(3)  .005(3)  .037(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
  Cu1 N1 . 1.959(4) ?
  Cu1 N1A . 1.976(4) ?
  Cu1 N3A . 2.193(4) ?
  Cu1 Cl2 . 2.2699(15) ?
  Cu1 N3 . 2.366(5) ?
  Cl1 C17 . 1.747(7) ?
  N1 C7 . 1.336(7) ?
  N1 C1 . 1.387(7) ?
  N2 C7 . 1.343(7) ?
  N2 C6 . 1.368(8) ?
  N2 C13 . 1.462(7) ?
  N3 C8 . 1.459(7) ?
  N3 C12 . 1.467(8) ?
  N3 C9 . 1.481(7) ?
  C1 C6 . 1.396(8) ?
  C1 C2 . 1.399(8) ?
  C2 C3 . 1.376(9) ?
  C2 H2 .  .9300 ?
  C3 C4 . 1.415(13) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.347(14) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.400(9) ?
  C5 H5 .  .9300 ?
  C7 C8 . 1.508(8) ?
  C8 H8A .  .9700 ?
  C8 H8B .  .9700 ?
  C9 C10 . 1.492(11) ?
  C9 H9A .  .9700 ?
  C9 H9B .  .9700 ?
  C10 C11 . 1.503(14) ?
  C10 H10A .  .9700 ?
  C10 H10B .  .9700 ?
  C11 C12 . 1.533(12) ?
  C11 H11A .  .9700 ?
  C11 H11B .  .9700 ?
  C12 H12A .  .9700 ?
  C12 H12B .  .9700 ?
  C13 C14 . 1.511(9) ?
  C13 H13A .  .9700 ?
  C13 H13B .  .9700 ?
  C14 C15 . 1.359(9) ?
  C14 C19 . 1.392(9) ?
  C15 C16 . 1.394(10) ?
  C15 H15 .  .9300 ?
  C16 C17 . 1.372(12) ?
  C16 H16 .  .9300 ?
  C17 C18 . 1.368(13) ?
  C18 C19 . 1.384(12) ?
  C18 H18 .  .9300 ?
  C19 H19 .  .9300 ?
  Cl1A C17A . 1.729(6) ?
  N1A C7A . 1.312(6) ?
  N1A C1A . 1.389(6) ?
  N2A C7A . 1.343(6) ?
  N2A C6A . 1.370(7) ?
  N2A C13A . 1.482(6) ?
  N3A C12A . 1.482(8) ?
  N3A C8A . 1.485(7) ?
  N3A C9A . 1.490(7) ?
  C1A C6A . 1.396(7) ?
  C1A C2A . 1.411(7) ?
  C2A C3A . 1.372(9) ?
  C2A H2A .  .9300 ?
  C3A C4A . 1.395(11) ?
  C3A H3A .  .9300 ?
  C4A C5A . 1.380(10) ?
  C4A H4A .  .9300 ?
  C5A C6A . 1.404(7) ?
  C5A H5A .  .9300 ?
  C7A C8A . 1.499(7) ?
  C8A H8A1 .  .9700 ?
  C8A H8A2 .  .9700 ?
  C9A C10A . 1.536(9) ?
  C9A H9A1 .  .9700 ?
  C9A H9A2 .  .9700 ?
  C10A C11A . 1.524(14) ?
  C10A H10C .  .9700 ?
  C10A H10D .  .9700 ?
  C11A C12A . 1.525(10) ?
  C11A H11C .  .9700 ?
  C11A H11D .  .9700 ?
  C12A H12C .  .9700 ?
  C12A H12D .  .9700 ?
  C13A C14A . 1.504(7) ?
  C13A H13C .  .9700 ?
  C13A H13D .  .9700 ?
  C14A C15A . 1.358(8) ?
  C14A C19A . 1.372(7) ?
  C15A C16A . 1.388(9) ?
  C15A H15A .  .9300 ?
  C16A C17A . 1.372(9) ?
  C16A H16A .  .9300 ?
  C17A C18A . 1.348(9) ?
  C18A C19A . 1.381(10) ?
  C18A H18A .  .9300 ?
  C19A H19A .  .9300 ?
  O1 C20 . 1.447(10) ?
  O1 H1 .  .8200 ?
  C20 C21 . 1.487(10) ?
  C20 H20A .  .9700 ?
  C20 H20B .  .9700 ?
  C21 H21A .  .9600 ?
  C21 H21B .  .9600 ?
  C21 H21C .  .9600 ?
  O1A C20A . 1.446(10) ?
  O1A H1A .  .8200 ?
  C20A C21A . 1.515(10) ?
  C20A H20C .  .9700 ?
  C20A H20D .  .9700 ?
  C21A H21D .  .9600 ?
  C21A H21E .  .9600 ?
  C21A H21F .  .9600 ?