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#$Date: 2016-02-14 15:26:36 +0100 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/01/2000184.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000184
loop_
_publ_author_name
'Mullica, D. F.'
'Sappenfield, E. L.'
_publ_section_title
;
 Structure of gadolinium hexacyanoferrate(III) tetrahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2433
_journal_page_last               2435
_journal_paper_doi               10.1107/S0108270191006364
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'Fe1 Gd1 6(C1 N1),4(H2 O1)'
_chemical_formula_sum            'C6 H8 Fe Gd N6 O4'
_chemical_formula_weight         441.26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3964(3)
_cell_length_b                   12.8372(5)
_cell_length_c                   13.6726(4)
_cell_volume                     1298.20(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    6.223
_exptl_crystal_density_diffrn    2.26
_exptl_crystal_density_meas      2.23(2)
_exptl_crystal_F_000             832
_cod_data_source_file            st0519.cif
_cod_data_source_block           st0519a
_cod_original_cell_volume        1298.21(8)
_cod_original_formula_sum        'C6 H8 Fe1 Gd1 N6 O4'
_cod_database_code               2000184
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Gd .0 .323500(10) .25 0.01081(4)
Fe .0 .0 .0 0.01100(10)
C(1) .3147(3) .4526(2) .0890(2) 0.0183(4)
C(2) .0 .1359(2) .0593(2) 0.0181(6)
N(1) .2025(3) .4233(2) .1405(2) 0.0226(5)
N(2) .0 .2161(2) .0972(2) 0.0260(7)
O(1) .2610(4) .2164(2) .25 0.0341(6)
O(2) .0 .6567(2) .0996(3) 0.0372(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Gd N(1) 2.475(2)
Gd N(2) 2.503(2)
Gd O(1) 2.370(2)
Fe C(1) 1.931(2)
Fe C(2) 1.923(3)
C(1) N(1) 1.152(3)
C(2) N(2) 1.153(4)
O(1) O(2) 2.818(3)
N(2) O(2) 3.147(4)
