#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011722.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_2011722
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  07
_journal_page_last  08
_publ_section_title
;
 Dichlorobis(glycocyamine-O)copper(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Ramos Silva, M.'
  'Paix\~ao, J. A.'
  'Matos Beja, A.'
  'Alte da Veiga, L.'
_chemical_formula_moiety  '[Cu Cl2 (C3 H7 N3 O2)2 ]'
_chemical_formula_sum  'C6 H14 Cl2 Cu N6 O4'
_chemical_formula_iupac  '[Cu Cl2 (C3 H7 N3 O2)2 ]'
_chemical_formula_weight  368.67
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.047(4)
_cell_length_b  12.9533(13)
_cell_length_c  7.297(2)
_cell_angle_alpha  90.00
_cell_angle_beta  100.250(16)
_cell_angle_gamma  90.00
_cell_volume  655.5(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.868
_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  .0000  .0000  .0000  .02235(13) Uani d S 1 . . Cu
  Cl  -.18966(8)  .04752(4)  .20643(7)  .03314(16) Uani d . 1 . . Cl
  O1  .0831(2)  -.11914(10)  .1560(2)  .0275(3) Uani d . 1 . . O
  N3  .7952(3)  -.21300(15)  .6562(3)  .0374(5) Uani d . 1 . . N
  H3A  .8253  -.1490  .6738  .045 Uiso calc R 1 . . H
  H3B  .8782  -.2602  .6957  .045 Uiso calc R 1 . . H
  N1  .4941(2)  -.16589(14)  .5078(2)  .0298(4) Uani d . 1 . . N
  H1  .5281  -.1028  .5311  .036 Uiso calc R 1 . . H
  C3  .6203(3)  -.23896(15)  .5679(3)  .0246(4) Uani d . 1 . . C
  O2  .3029(2)  -.01013(10)  .3013(2)  .0312(4) Uani d . 1 . . O
  C1  .2278(3)  -.09569(15)  .2810(3)  .0228(4) Uani d . 1 . . C
  N2  .5746(3)  -.33750(14)  .5446(3)  .0339(4) Uani d . 1 . . N
  H2A  .4610  -.3550  .4894  .041 Uiso calc R 1 . . H
  H2B  .6585  -.3842  .5845  .041 Uiso calc R 1 . . H
  C2  .3020(3)  -.18534(15)  .4053(3)  .0266(4) Uani d . 1 . . C
  H2C  .2153  -.1978  .4923  .032 Uiso calc R 1 . . H
  H2D  .3039  -.2469  .3300  .032 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  .0223(2)  .0158(2)  .0256(2)  .00103(12)  -.00466(13)  .00223(12)
  Cl  .0335(3)  .0281(3)  .0374(3)  .0033(2)  .0050(2)  -.0027(2)
  O1  .0267(7)  .0202(7)  .0309(7)  .0005(6)  -.0071(6)  .0036(6)
  N3  .0285(10)  .0264(9)  .0511(12)  .0061(8)  -.0100(8)  -.0045(9)
  N1  .0288(9)  .0177(9)  .0366(10)  .0027(7)  -.0114(8)  .0002(7)
  C3  .0265(10)  .0229(10)  .0233(9)  .0037(8)  .0016(8)  .0001(8)
  O2  .0314(8)  .0175(7)  .0406(8)  -.0023(6)  -.0046(6)  .0014(6)
  C1  .0225(10)  .0200(10)  .0251(10)  .0034(8)  .0024(8)  .0004(8)
  N2  .0296(9)  .0205(9)  .0480(11)  .0047(8)  -.0033(8)  .0036(8)
  C2  .0265(10)  .0211(10)  .0281(10)  -.0002(8)  -.0056(8)  .0046(8)
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 3 1.9449(13) ?
  Cu O1 . 1.9449(13) yes
  Cu Cl 3 2.2695(8) ?
  Cu Cl . 2.2696(8) yes
  O1 C1 . 1.278(2) yes
  N3 C3 . 1.328(3) yes
  N3 H3A .  .8600 ?
  N3 H3B .  .8600 ?
  N1 C3 . 1.319(3) yes
  N1 C2 . 1.447(3) yes
  N1 H1 .  .8600 ?
  C3 N2 . 1.320(3) yes
  O2 C1 . 1.226(2) yes
  C1 C2 . 1.509(3) yes
  N2 H2A .  .8600 ?
  N2 H2B .  .8600 ?
  C2 H2C .  .9700 ?
  C2 H2D .  .9700 ?
_cod_database_code 2011722