#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202130.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_2202130
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m247
_journal_page_last  m248
_publ_section_title
;
trans-Diaquabis(isoquinoline-1-carboxylato-\k^2^N,O)zinc(II) dihydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Okabe, Nobuo'
  'Muranishi, Yasunori'
_chemical_formula_moiety  'C20 H16 N2 O6 Zn, 2H2 O'
_chemical_formula_sum  'C20 H20 N2 O8 Zn'
_chemical_formula_iupac  '[Zn (C10 H6 N O2)2 (H2 O)2], 2H2 O'
_chemical_formula_weight  481.77
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  12.2240(10)
_cell_length_b  5.341(2)
_cell_length_c  15.1910(10)
_cell_angle_alpha  90
_cell_angle_beta  97.625(7)
_cell_angle_gamma  90
_cell_volume  983.0(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.628
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
  Zn1 0.5000 0.5000 0.5000 0.0264(2) Uani d S 1.00 . . Zn
  O1 0.3933(2) 0.2219(4) 0.4469(2) 0.0303(5) Uani d . 1.00 . . O
  O1W 0.4452(2) 0.7422(5) 0.3848(2) 0.0337(5) Uani d . 1.00 . . O
  O2 0.2180(2) 0.1079(6) 0.4315(2) 0.0429(6) Uani d . 1.00 . . O
  O2W 0.2002(3) 0.0193(5) 0.2538(2) 0.0503(7) Uani d . 1.00 . . O
  N1 0.3594(2) 0.5840(5) 0.5583(2) 0.0243(5) Uani d . 1.00 . . N
  C1 0.2756(2) 0.4290(6) 0.5373(2) 0.0230(6) Uani d . 1.00 . . C
  C2 0.1770(2) 0.4453(6) 0.5775(2) 0.0243(7) Uani d . 1.00 . . C
  C3 0.0875(3) 0.2744(7) 0.5626(2) 0.0329(7) Uani d . 1.00 . . C
  C4 -0.0027(3) 0.3026(7) 0.6068(2) 0.0382(8) Uani d . 1.00 . . C
  C5 -0.0097(3) 0.5038(8) 0.6654(2) 0.0398(8) Uani d . 1.00 . . C
  C6 0.0740(3) 0.6715(7) 0.6807(2) 0.0350(8) Uani d . 1.00 . . C
  C7 0.1691(3) 0.6463(6) 0.6382(2) 0.0267(6) Uani d . 1.00 . . C
  C8 0.2596(3) 0.8088(7) 0.6562(2) 0.0330(7) Uani d . 1.00 . . C
  C9 0.3518(3) 0.7722(7) 0.6173(2) 0.0324(7) Uani d . 1.00 . . C
  C10 0.2962(3) 0.2363(6) 0.4663(2) 0.0261(6) Uani d . 1.00 . . C
  H1A 0.4217 0.8767 0.3989 0.0404 Uiso calc . 1.00 . . H
  H1B 0.3981 0.6783 0.3478 0.0404 Uiso calc . 1.00 . . H
  H2A 0.2059 0.0370 0.3078 0.0604 Uiso calc . 1.00 . . H
  H2B 0.2097 -0.1297 0.2442 0.0604 Uiso calc . 1.00 . . H
  H3 0.0900 0.1429 0.5228 0.0395 Uiso calc . 1.00 . . H
  H4 -0.0600 0.1869 0.5978 0.0459 Uiso calc . 1.00 . . H
  H5 -0.0720 0.5220 0.6939 0.0478 Uiso calc . 1.00 . . H
  H6 0.0686 0.8041 0.7196 0.0420 Uiso calc . 1.00 . . H
  H8 0.2562 0.9424 0.6950 0.0396 Uiso calc . 1.00 . . H
  H9 0.4117 0.8789 0.6315 0.0389 Uiso calc . 1.00 . . 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
  Zn1 0.0205(2) 0.0282(3) 0.0316(3) -0.0045(2) 0.0075(2) -0.0059(3)
  O1 0.0250(10)
  0.0300(10)
  0.0380(10)
  -0.0048(9) 0.0086(9) -0.0120(10)
  O1W 0.0360(10)
  0.0300(10)
  0.0350(10)
  0.0040(10)
  0.0033(9) -0.0010(10)
  O2 0.0310(10)
  0.056(2) 0.0440(10)
  -0.0170(10)
  0.0100(10)
  -0.0240(10)
  O2W 0.074(2) 0.044(2) 0.0320(10)
  0.0080(10)
  0.0030(10)
  0.0000(10)
  N1 0.0230(10)
  0.0270(10)
  0.0230(10)
  -0.0020(10)
  0.0037(9) -0.0035(10)
  C1 0.0230(10)
  0.0230(10)
  0.0220(10)
  0.0000(10)
  0.0030(10)
  0.0000(10)
  C2 0.0230(10)
  0.026(2) 0.0230(10)
  0.0000(10)
  0.0030(10)
  0.0030(10)
  C3 0.027(2) 0.035(2) 0.037(2) -0.0040(10)
  0.0080(10)
  -0.0050(10)
  C4 0.027(2) 0.044(2) 0.046(2) -0.0070(10)
  0.0090(10)
  0.004(2)
  C5 0.029(2) 0.050(2) 0.043(2) 0.004(2) 0.0150(10)
  0.005(2)
  C6 0.035(2) 0.037(2) 0.035(2) 0.0060(10)
  0.0110(10)
  0.0000(10)
  C7 0.0270(10)
  0.028(2) 0.0250(10)
  0.0050(10)
  0.0040(10)
  0.0010(10)
  C8 0.036(2) 0.032(2) 0.032(2) -0.0020(10)
  0.0080(10)
  -0.0080(10)
  C9 0.031(2) 0.031(2) 0.035(2) -0.0060(10)
  0.0030(10)
  -0.0090(10)
  C10 0.0260(10)
  0.026(2) 0.0260(10)
  -0.0020(10)
  0.0040(10)
  -0.0030(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Zn1 O1 . . 2.068(2) yes
  Zn1 O1 . 3_666 2.068(2) no
  Zn1 O1W . . 2.208(2) yes
  Zn1 O1W . 3_666 2.208(2) no
  Zn1 N1 . . 2.084(3) yes
  Zn1 N1 . 3_666 2.084(3) no
  O1 C10 . . 1.264(4) no
  O1W H1A . . 0.813 no
  O1W H1B . . 0.823 no
  O2 C10 . . 1.237(4) no
  O2W H2A . . 0.820 no
  O2W H2B . . 0.820 no
  N1 C1 . . 1.323(4) no
  N1 C9 . . 1.358(4) no
  C1 C2 . . 1.423(4) no
  C1 C10 . . 1.535(4) no
  C2 C3 . . 1.420(4) no
  C2 C7 . . 1.427(4) no
  C3 C4 . . 1.373(5) no
  C3 H3 . . 0.930 no
  C4 C5 . . 1.406(6) no
  C4 H4 . . 0.930 no
  C5 C6 . . 1.356(5) no
  C5 H5 . . 0.930 no
  C6 C7 . . 1.410(5) no
  C6 H6 . . 0.930 no
  C7 C8 . . 1.405(5) no
  C8 C9 . . 1.354(5) no
  C8 H8 . . 0.930 no
  C9 H9 . . 0.930 no
_cod_database_code 2202130