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#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101038.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_2101038
loop_
_publ_author_name
'Figgis, B. N.'
'Iversen, B. B.'
'Larson, F. K.'
'Reynolds, P. A.'
_publ_section_title
;
 <i>X</i>--<i>N</i> study of the electron density in
 (ND~4~)~2~Cu(SO~4~)~2~.6D~2~O at 9 K: flexible radial functions are
 vital
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              794
_journal_page_last               806
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'D8 N2,Cu1 D12 O6,O8 S2'
_chemical_formula_sum            'Cu D20 N2 O14 S2'
_chemical_formula_weight         419.7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.393(2)
_cell_length_b                   12.666(2)
_cell_length_c                   6.0610(10)
_cell_volume                     689.0(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.01
_exptl_crystal_F_000             415
_[local]_cod_data_source_file    hl0025.cif
_[local]_cod_data_source_block   hl0025a
_[local]_cod_chemical_formula_sum_orig 'Cu1 D20 N2 O14 S2'
_cod_original_cell_volume        689.0(4)
_cod_database_code               2101038
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S(2) .386910(10) .143650(10) .749300(10)
O(3) .38041(3) .23869(3) .60585(4)
O(4) .52762(3) .08708(2) .77538(4)
O(5) .26086(3) .07334(2) .63020(4)
O(6) .37304(2) .17341(2) .97866(4)
O(7) .15148(3) .10756(3) .16478(4)
O(8) -.18066(3) .11193(2) .05055(5)
O(9) .01005(3) -.06613(2) .29679(4)
N(10) .12605(3) .36450(3) .37802(4)
_journal_paper_doi 10.1107/S0108768193002812