#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202499.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_2202499
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m883
_journal_page_last  m885
_publ_section_title
;
trans-Diaquabis(isoquinoline-1-carboxylato-\k^2^N,O)iron(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
  'Muranishi, Yasunori '
  'Okabe, Nobuo '
_chemical_formula_moiety  'C20 H16 Fe N2 O6, 2(H2 O)'
_chemical_formula_sum            'C20 H20 Fe N2 O8'
_[local]_cod_chemical_formula_sum_orig 'C20 H20 Fe N2 O8 '
_chemical_formula_iupac  '[Fe (C10 H6 N O2 )2 (H2 O )2 ] , 2H2 O'
_chemical_formula_weight  472.23
_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  12.377(3)
_cell_length_b  5.293(3)
_cell_length_c  15.230(2)
_cell_angle_alpha  90
_cell_angle_beta  98.020(10)
_cell_angle_gamma  90
_cell_volume  988.0(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.587
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
  Fe1 0.5000 0.5000 0.5000 0.0255(2) Uani d S 1.00 . . Fe
  O1 0.38920(10)
  0.7795(3) 0.44910(10)
  0.0315(4) Uani d . 1.00 . . O
  O1W 0.5564(2) 0.7432(4) 0.61270(10)
  0.0362(4) Uani d . 1.00 . . O
  O2 0.2151(2) 0.8905(4) 0.43080(10)
  0.0449(5) Uani d . 1.00 . . O
  O2W 0.6982(2) 0.5246(4) 0.75350(10)
  0.0533(6) Uani d . 1.00 . . O
  N1 0.3564(2) 0.4156(4) 0.55970(10)
  0.0266(4) Uani d . 1.00 . . N
  C1 0.2726(2) 0.5714(5) 0.5385(2) 0.0245(5) Uani d . 1.00 . . C
  C2 0.1751(2) 0.5536(4) 0.5779(2) 0.0248(5) Uani d . 1.00 . . C
  C3 0.0865(2) 0.7257(5) 0.5627(2) 0.0343(6) Uani d . 1.00 . . C
  C4 -0.0022(2) 0.6968(6) 0.6061(2) 0.0400(7) Uani d . 1.00 . . C
  C5 -0.0088(2) 0.4941(6) 0.6653(2) 0.0401(6) Uani d . 1.00 . . C
  C6 0.0741(2) 0.3262(6) 0.6814(2) 0.0371(6) Uani d . 1.00 . . C
  C7 0.1681(2) 0.3525(5) 0.6386(2) 0.0285(5) Uani d . 1.00 . . C
  C8 0.2578(2) 0.1885(5) 0.6571(2) 0.0336(6) Uani d . 1.00 . . C
  C9 0.3491(2) 0.2259(5) 0.6184(2) 0.0326(6) Uani d . 1.00 . . C
  C10 0.2921(2) 0.7643(5) 0.4671(2) 0.0277(5) Uani d . 1.00 . . C
  H1A 0.5783 0.8784 0.5995 0.0435 Uiso calc . 1.00 . . H
  H1B 0.5986 0.6793 0.6518 0.0435 Uiso calc . 1.00 . . H
  H2A 0.7082 0.3794 0.7438 0.0640 Uiso calc . 1.00 . . H
  H2B 0.6966 0.5481 0.8050 0.0640 Uiso calc . 1.00 . . H
  H3 0.0888 0.8586 0.5231 0.0412 Uiso calc . 1.00 . . H
  H4 -0.0592 0.8125 0.5964 0.0480 Uiso calc . 1.00 . . H
  H5 -0.0703 0.4759 0.6935 0.0481 Uiso calc . 1.00 . . H
  H6 0.0693 0.1931 0.7205 0.0445 Uiso calc . 1.00 . . H
  H8 0.2547 0.0539 0.6959 0.0403 Uiso calc . 1.00 . . H
  H9 0.4083 0.1182 0.6327 0.0391 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
  Fe1 0.0215(2) 0.0236(3) 0.0317(3) 0.0034(2) 0.0053(2) 0.0026(3)
  O1 0.0270(9) 0.0260(10) 0.0430(10)
  0.0051(8) 0.0092(8) 0.0111(9)
  O1W 0.0400(10)
  0.0289(10) 0.0380(10)
  -0.0025(9) 0.0019(8) 0.0012(9)
  O2 0.0320(10)
  0.0540(10)
  0.0500(10)
  0.0160(10)
  0.0091(9) 0.0240(10)
  O2W 0.077(2) 0.0420(10)
  0.0400(10)
  0.0050(10)
  0.0050(10)
  -0.0010(10)
  N1 0.0260(10)
  0.0250(10)
  0.0290(10)
  0.0031(9) 0.0026(8) 0.0031(9)
  C1 0.0260(10)
  0.0200(10)
  0.0260(10)
  0.0014(9) 0.0015(9) -0.0004(9)
  C2 0.0230(10)
  0.0230(10)
  0.0280(10)
  -0.0013(9) 0.0035(9) -0.0045(9)
  C3 0.0320(10)
  0.0300(10)
  0.0410(10)
  0.0070(10)
  0.0070(10)
  0.0040(10)
  C4 0.0280(10)
  0.042(2) 0.052(2) 0.0080(10)
  0.0110(10)
  -0.0020(10)
  C5 0.0320(10)
  0.046(2) 0.0460(10)
  -0.0070(10)
  0.0170(10)
  -0.006(2)
  C6 0.040(2) 0.035(2) 0.0390(10)
  -0.0080(10)
  0.0110(10)
  0.0000(10)
  C7 0.0320(10)
  0.0260(10)
  0.0270(10)
  -0.0040(10)
  0.0049(10) -0.0020(10)
  C8 0.0390(10)
  0.0270(10)
  0.0350(10)
  0.0010(10)
  0.0070(10)
  0.0090(10)
  C9 0.0330(10)
  0.0270(10)
  0.0370(10)
  0.0060(10)
  0.0030(10)
  0.0080(10)
  C10 0.0280(10)
  0.0240(10)
  0.0310(10)
  0.0020(10)
  0.0037(10) 0.0020(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
  FE1 O1 . . 2.091(2) yes
  FE1 O1 . 3_666 2.091(2) no
  FE1 O1W . . 2.180(2) yes
  FE1 O1W . 3_666 2.180(2) no
  FE1 N1 . . 2.153(2) yes
  FE1 N1 . 3_666 2.153(2) no
  O1 C10 . . 1.272(3) no
  O1W H1A . . 0.80 no
  O1W H1B . . 0.81 no
  O2 C10 . . 1.230(3) no
  O2W H2A . . 0.80 no
  O2W H2B . . 0.80 no
  N1 C1 . . 1.329(3) no
  N1 C9 . . 1.355(4) no
  C1 C2 . . 1.424(4) no
  C1 C10 . . 1.535(4) no
  C2 C3 . . 1.420(4) no
  C2 C7 . . 1.420(4) no
  C3 C4 . . 1.367(4) no
  C3 H3 . . 0.93 no
  C4 C5 . . 1.411(4) no
  C4 H4 . . 0.93 no
  C5 C6 . . 1.353(4) no
  C5 H5 . . 0.93 no
  C6 C7 . . 1.418(4) no
  C6 H6 . . 0.93 no
  C7 C8 . . 1.406(4) no
  C8 C9 . . 1.360(4) no
  C8 H8 . . 0.93 no
  C9 H9 . . 0.93 no
_cod_database_code 2202499