#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005057.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_2005057
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    'C52'
_journal_page_first     1421
_journal_page_last     1423
_publ_section_title
;
{2-[Bis(1-methyl-2-benzimidazolylmethyl)amino]ethanol}chlorocopper(II)
Chloride Hydrate
;
_chemical_formula_iupac     '[Cu Cl (C20 H23 N5 O)] Cl , (H2 O)'
_chemical_formula_moiety     'C20 H23 Cl Cu N5 O 1+, Cl 1-, H2 O'
_chemical_formula_sum     'C20 H25 Cl2 Cu N5 O2'
_chemical_formula_structural     '(Cu Cl (C20 H23 N5 O)) Cl (H2 O)'
_chemical_formula_weight     501.90
_symmetry_cell_setting    'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,1/2+y,1/2-z'
'-x,-y,-z'
'+x,1/2-y,1/2+z'
_symmetry_space_group_name_H-M     'P 21/c'
_cell_length_a     8.336(2)
_cell_length_b     15.044(4)
_cell_length_c     17.454(6)
_cell_angle_alpha     90.00000
_cell_angle_beta     99.46(2)
_cell_angle_gamma     90.00000
_cell_volume     2159.0(10)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.544
_exptl_crystal_density_meas     1.540(10)
_cell_measurement_temperature     293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu .54780(3) .62181(2) .45713(2) .03150(10)
Cl(1) .76579(8) .54412(5) .43435(4) .0491(3)
Cl(2) .95721(8) .82912(6) .49576(6) .0681(5)
N(1) .3354(2) .68940(10)
                       .47840(10)
                                .0331(9)
C(1) .3255(3) .6847(2) .5624(2) .0390(10)
C(2) .4904(3) .6642(2) .60590(10)
                                .0350(10)
N(3) .6089(2) .63600(10)
                       .57020(10)
                                .0360(10)
C(4) .7451(3) .6255(2) .62830(10)
                                .0360(10)
C(5) .9032(3) .5994(2) .6245(2) .0430(10)
C(6) 1.0103(4) .5958(2) .6936(2) .0490(10)
C(7) .9639(4) .6171(2) .7643(2) .051(2)
C(8) .8073(4) .6434(2) .7686(2) .0460(10)
C(9) .6997(3) .6475(2) .69930(10)
                                .0380(10)
N(10) .5368(3) .67190(10)
                        .68290(10)
                                 .0370(10)
C(11) .4369(4) .6963(2) .7407(2) .050(2)
C(1') .1930(3) .6471(2) .4289(2) .0380(10)
C(2') .2505(3) .6197(2) .35620(10)
                                 .0350(10)
N(3') .4062(2) .59900(10)
                        .35740(10)
                                 .0337(9)
C(4') .4208(3) .5772(2) .28160(10)
                                 .0340(10)
C(5') .5545(3) .5536(2) .2484(2) .0420(10)
C(6') .5300(4) .5382(2) .1695(2) .049(2)
C(7') .3773(4) .5474(2) .1242(2) .051(2)
C(8') .2427(4) .5711(2) .1555(2) .0450(10)
C(9') .2679(3) .5861(2) .23530(10)
                                 .0360(10)
N(10') .1625(2) .61340(10)
                         .28470(10)
                                  .0370(10)
C(11') -.0112(3) .6315(3) .2605(2) .054(2)
C(12) .3531(3) .7829(2) .4522(2) .0400(10)
C(13) .5226(3) .8180(2) .4722(2) .0430(10)
O(1) .6226(2) .76340(10)
                       .43300(10)
                                .0420(10)
O(2) .1686(4) .9923(2) .4346(2) .070(2)
H(5) .928(3) .582(2) .574(2) .040(7)
H(6) 1.114(4) .578(2) .689(2) .060(10)
H(7) 1.035(4) .608(2) .812(2) .050(10)
H(8) .774(4) .654(2) .815(2) .044(9)
H(111) .483(4) .739(3) .775(2) .090(10)
H(211) .413(4) .641(2) .773(2) .070(10)
H(311) .331(5) .721(2) .715(2) .080(10)
H(5') .667(3) .546(2) .281(2) .045(8)
H(6') .607(4) .521(2) .145(2) .060(10)
H(7') .362(3) .539(2) .068(2) .052(9)
H(8') .138(3) .580(2) .127(2) .051(8)
H(111') -.056(5) .640(3) .297(2) .090(10)
H(211') -.024(4) .679(3) .225(2) .090(10)
H(311') -.074(5) .580(3) .233(2) .110(10)
H(1) .252(3) .635(2) .573(2) .042(8)
H(21) .294(3) .739(2) .580(2) .043(8)
H(1') .102(4) .685(2) .420(2) .036(9)
H(21') .164(4) .587(2) .455(2) .054(9)
H(12) .322(3) .783(2) .400(2) .043(8)
H(212) .295(3) .810(2) .473(2) .038(9)
H(13) .527(4) .879(2) .454(2) .040(10)
H(213) .560(3) .822(2) .5320(10)
                               .034(7)
H(1'') .718(4) .773(2) .451(2) .070(10)
H(20) .118(4) .972(3) .443(2) .010(10)