#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202234.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_2202234
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m356
_journal_page_last  m358
_publ_section_title
;
Tetraaqua-trans-bis(nicotinato-\kN)cadmium(II)
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
loop_
_publ_author_name
  'Youfu Zhou'
  'Wenhua Bi'
  'Xing Li'
  'Jiutong Chen'
  'Rong Cao'
  'Maochun Hong'
_chemical_formula_moiety  'C12 H16 Cd N2 O8'
_chemical_formula_sum  'C12 H16 Cd N2 O8'
_chemical_formula_iupac  '[Cd (C6 H4 N O2)2 (H2 O)4]'
_chemical_formula_weight  428.68
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x, -y, z'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z'
_cell_length_a  14.5727(8)
_cell_length_b  6.99880(10)
_cell_length_c  8.5447(5)
_cell_angle_alpha  90.00
_cell_angle_beta  118.012(3)
_cell_angle_gamma  90.00
_cell_volume  769.39(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.850
_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
  Cd 0.0000 0.0000 0.0000 0.0304(4) Uani d S 1 . . Cd
  C1 0.2387(6) 0.0000 0.7435(9) 0.0380(16) Uani d S 1 . . C
  C2 0.2466(5) 0.0000 0.5754(8) 0.0288(14) Uani d S 1 . . C
  C3 0.3408(5) 0.0000 0.5726(9) 0.0376(16) Uani d S 1 . . C
  H3 0.398(7) 0.0000 0.668(12) 0.06(3) Uiso d S 1 . . H
  C4 0.3411(5) 0.0000 0.4122(10) 0.0397(17) Uani d S 1 . . C
  H4 0.390(8) 0.0000 0.394(13) 0.07(3) Uiso d S 1 . . H
  C5 0.2483(5) 0.0000 0.2583(9) 0.0339(15) Uani d S 1 . . C
  H5 0.252(8) 0.0000 0.157(13) 0.07(3) Uiso d S 1 . . H
  C6 0.1566(5) 0.0000 0.4141(8) 0.0295(14) Uani d S 1 . . C
  H6 0.087(7) 0.0000 0.411(11) 0.06(3) Uiso d S 1 . . H
  N 0.1564(4) 0.0000 0.2577(7) 0.0303(12) Uani d S 1 . . N
  O1 0.0606(3) 0.2301(6) -0.1246(5) 0.0403(9) Uani d . 1 . . O
  H1A 0.098(5) 0.184(11) -0.167(8) 0.06(2) Uiso d . 1 . . H
  H1B 0.098(6) 0.309(12) -0.058(9) 0.07(2) Uiso d . 1 . . H
  O2 0.1490(5) 0.0000 0.7295(8) 0.0551(15) Uani d S 1 . . O
  O3 0.3220(5) 0.0000 0.8877(6) 0.0525(14) Uani d S 1 . . O
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
  Cd 0.0242(4) 0.0361(5) 0.0266(4) 0.000 0.0083(3) 0.000
  C1 0.060(5) 0.023(4) 0.034(4) 0.000 0.025(3) 0.000
  C2 0.032(3) 0.019(3) 0.030(3) 0.000 0.010(3) 0.000
  C3 0.027(3) 0.039(4) 0.037(4) 0.000 0.007(3) 0.000
  C4 0.023(3) 0.054(5) 0.041(4) 0.000 0.014(3) 0.000
  C5 0.032(3) 0.035(4) 0.037(4) 0.000 0.018(3) 0.000
  C6 0.030(3) 0.031(4) 0.027(3) 0.000 0.013(3) 0.000
  N 0.028(3) 0.029(3) 0.032(3) 0.000 0.013(2) 0.000
  O1 0.0399(19) 0.036(2) 0.044(2) -0.0063(17) 0.0188(18) 0.0011(17)
  O2 0.066(4) 0.064(4) 0.052(3) 0.000 0.041(3) 0.000
  O3 0.073(4) 0.039(3) 0.027(3) 0.000 0.008(3) 0.000
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
  Cd N . 2.309(5) yes
  Cd N 5 2.309(5) yes
  Cd O1 6 2.321(4) yes
  Cd O1 2 2.321(4) yes
  Cd O1 5 2.321(4) yes
  Cd O1 . 2.321(4) yes
  C1 O2 . 1.254(10) yes
  C1 O3 . 1.260(9) yes
  C1 C2 . 1.495(9) yes
  C2 C3 . 1.383(9) ?
  C2 C6 . 1.386(9) ?
  C3 C4 . 1.373(10) ?
  C3 H3 . 0.85(9) ?
  C4 C5 . 1.374(10) ?
  C4 H4 . 0.79(11) ?
  C5 N . 1.336(8) ?
  C5 H5 . 0.89(10) ?
  C6 N . 1.335(8) ?
  C6 H6 . 1.00(9) ?
  O1 H1A . 0.84(7) ?
  O1 H1B . 0.80(8) ?
_cod_database_code 2202234