#------------------------------------------------------------------------------
#$Date: 2008-04-03 11:11:48 +0100 (Thu, 03 Apr 2008) $
#$Revision: 326 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100761.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_2100761
loop_
_publ_author_name
'Figgis, B. N.'
'Khor, L.'
'Kucharski, E. S.'
'Reynolds, P. A.'
_publ_section_title
;
 Charge density around a Jahn-Teller-distorted site:
 (ND~4~)~2~Cu(SO~4~)~2~.6D~2~O at 85 K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              144
_journal_page_last               151
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Cu1 D20 N4 O14 S2'
_chemical_formula_weight         419.7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_cell_angle_beta                 107.130(10)
_cell_formula_units_Z            2
_cell_length_a                   9.399(2)
_cell_length_b                   12.673(2)
_cell_length_c                   6.0710(10)
_cell_volume                     691.1(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.008
_exptl_crystal_density_diffrn    2.02
_exptl_crystal_F_000             415.3
_[local]_cod_data_source_file    al0504.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu .0 .0 .0 .0076
S .387000(10) .143780(10) .74928(2) .0065
O(3) .38047(2) .23885(2) .60633(4) .0120
O(4) .52770(3) .08741(2) .77513(4) .0128
O(5) .26122(3) .07345(2) .63017(4) .0105
O(6) .37304(2) .17335(2) .97822(5) .0119
O(7) .15161(3) .10730(3) .16490(5) .0125
O(8) -.18073(4) .11191(2) .05034(5) .0131
O(9) .00960(3) -.06605(2) .29598(4) .0111
N .12594(4) .36442(3) .37757(5) .0134
D(11) .0580(10) .3500(10) .264(2) .0209
D(12) .1900(10) .3170(10) .4130(10) .0191
D(13) .0900(10) .3720(10) .4830(10) .0204
D(14) .1670(10) .4180(10) .3580(10) .0242
D(15) .1920(10) .0940(10) .304(2) .0043
D(16) .2210(10) .1220(10) .1110(10) .0052
D(17) -.2640(10) .1040(10) -.0270(10) .0104
D(18) -.1640(10) .1730(10) .0340(10) .0078
D(19) -.0710(10) -.0660(10) .3210(10) .0057
D(20) .0380(10) -.1290(10) .3130(10) .0055
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu O(7) 2.0104(4)
Cu O(8) 2.3013(5)
Cu O(9) 1.9602(3)
O(7) D(15) 0.840(10)
O(7) D(16) 0.830(10)
O(8) D(17) 0.800(10)
O(8) D(18) 0.810(10)
O(9) D(19) 0.820(10)
O(9) D(20) 0.840(10)
S O(3) 1.4755(3)
S O(4) 1.4702(4)
S O(5) 1.4871(3)
S O(6) 1.4822(4)
N D(11) 0.810(10)
N D(12) 0.830(10)
N D(13) 0.810(10)
N D(14) 0.800(10)