#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011721.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_2011721
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  09
_journal_page_last  11
_publ_section_title
;
Conformational flexibility of tricine as a chelating agent in
catena-poly[[(tricinato)copper(II)]-\m-chloro]
;
loop_
_publ_author_name
  'Ramos Silva, M.'
  'Paix\~ao, J. A.'
  'Matos Beja, A.'
  'Alte da Veiga, L.'
_chemical_name_common  "\m-chloro(tricinato-N,O,O')copper(II)"
_chemical_formula_moiety  'C6 H12 Cl Cu N O5'
_chemical_formula_sum  'C6 H12 Cl Cu N O5'
_chemical_formula_iupac  '[Cu Cl (C6 H12 N O5)]'
_chemical_formula_weight  277.16
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  7.8836(12)
_cell_length_b  20.134(3)
_cell_length_c  6.089(4)
_cell_angle_alpha  90.00
_cell_angle_beta  109.32(3)
_cell_angle_gamma  90.00
_cell_volume  912.0(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.019
_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
  Cu  .82160(2)  .421684(8)  .31659(2)  .01892(5) Uani d . 1 . . Cu
  Cl  .93053(6)  .458416(19)  .68042(6)  .02664(8) Uani d . 1 . . Cl
  N  .70685(15)  .38437(6)  -.00166(19)  .0149(2) Uani d . 1 . . N
  H0  .698(3)  .4196(10)  -.094(4)  .018 Uiso d . 1 . . H
  O1 1.03736(14)  .37702(6)  .3058(2)  .0234(2) Uani d . 1 . . O
  O2 1.12564(16)  .29568(6)  .1245(2)  .0308(3) Uani d . 1 . . O
  O4  .56516(15)  .44589(6)  .2879(2)  .0215(2) Uani d . 1 . . O
  H4  .527(4)  .4316(13)  .364(5)  .032 Uiso d . 1 . . H
  O5  .38935(16)  .40180(7)  -.4197(2)  .0248(2) Uani d . 1 . . O
  H5  .287(4)  .4042(14)  -.492(5)  .037 Uiso d . 1 . . H
  O3  .67260(17)  .30740(7)  .3435(2)  .0288(2) Uani d . 1 . . O
  H3  .660(4)  .2813(15)  .417(5)  .043 Uiso d . 1 . . H
  C1 1.01010(18)  .33469(7)  .1401(3)  .0181(2) Uani d . 1 . . C
  C2  .82562(19)  .33251(7)  -.0425(2)  .0178(2) Uani d . 1 . . C
  H2A  .8367  .3388  -.1951  .021 Uiso calc R 1 . . H
  H2B  .7723  .2892  -.0401  .021 Uiso calc R 1 . . H
  C3  .52138(17)  .36354(7)  -.0191(2)  .0164(2) Uani d . 1 . . C
  C5  .4425(2)  .42350(7)  .0673(3)  .0205(3) Uani d . 1 . . C
  H5A  .4208  .4592  -.0458  .025 Uiso calc R 1 . . H
  H5B  .3285  .4114  .0848  .025 Uiso calc R 1 . . H
  C6  .4057(2)  .34627(8)  -.2688(3)  .0219(3) Uani d . 1 . . C
  H6A  .4597  .3094  -.3241  .026 Uiso calc R 1 . . H
  H6B  .2872  .3326  -.2710  .026 Uiso calc R 1 . . H
  C4  .52857(19)  .30187(8)  .1302(3)  .0226(3) Uani d . 1 . . C
  H4A  .4161  .2973  .1611  .027 Uiso calc R 1 . . H
  H4B  .5451  .2626  .0472  .027 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
  Cu  .01654(7)  .02293(8)  .01593(7)  .00295(7)  .00354(5)  -.00490(7)
  Cl  .03617(19)  .02661(16)  .01582(14)  -.00146(14)  .00681(13)  -.00366(13)
  N  .0137(5)  .0150(5)  .0158(5)  -.0008(4)  .0046(4)  .0007(4)
  O1  .0161(4)  .0277(6)  .0222(5)  .0029(4)  .0006(4)  -.0087(4)
  O2  .0197(5)  .0303(6)  .0408(7)  .0064(4)  .0077(5)  -.0110(5)
  O4  .0206(5)  .0266(5)  .0188(5)  .0020(4)  .0085(4)  -.0020(4)
  O5  .0188(5)  .0347(6)  .0180(5)  -.0020(4)  .0022(4)  .0052(4)
  O3  .0301(6)  .0298(6)  .0215(5)  -.0035(5)  .0017(4)  .0113(4)
  C1  .0154(5)  .0179(6)  .0215(6)  -.0005(5)  .0066(5)  -.0022(5)
  C2  .0168(6)  .0192(6)  .0174(6)  .0002(5)  .0057(5)  -.0045(5)
  C3  .0124(5)  .0186(6)  .0171(5)  .0001(4)  .0036(4)  .0022(4)
  C5  .0169(6)  .0241(7)  .0197(6)  .0043(5)  .0051(5)  .0015(5)
  C6  .0189(6)  .0232(6)  .0196(6)  -.0032(5)  .0009(5)  .0000(5)
  C4  .0186(6)  .0228(6)  .0248(7)  -.0028(5)  .0049(5)  .0061(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
  Cu O1 . 1.9444(11) yes
  Cu N . 1.9943(16) yes
  Cu O4 . 2.0302(12) yes
  Cu Cl . 2.2209(14) yes
  Cu Cl 2_564 2.7792(19) yes
  N C2 . 1.4774(17) ?
  N C3 . 1.4908(16) ?
  N H0 .  .89(2) ?
  O1 C1 . 1.2830(18) yes
  O2 C1 . 1.2301(18) yes
  O4 C5 . 1.443(2) ?
  O4 H4 .  .69(3) ?
  O5 C6 . 1.425(2) ?
  O5 H5 .  .78(3) ?
  O3 C4 . 1.419(2) ?
  O3 H3 .  .72(3) ?
  C1 C2 . 1.511(2) ?
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  C3 C4 . 1.529(2) ?
  C3 C5 . 1.529(2) ?
  C3 C6 . 1.532(2) ?
  C5 H5A .  .9700 ?
  C5 H5B .  .9700 ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?