#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004841.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_2004841
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1131
_journal_page_last     1134
_publ_section_title
;
Copper and Manganese Sulfanilate Hydrates
;
_chemical_formula_iupac     '[Cu (C6 H6 N1 O3 S1)2(H2 O1)2], 2H2 O1'
_chemical_formula_moiety     'Cu(H2NC6H4SO3)2.4H2O'
_chemical_formula_sum     'C12 H20 Cu1 N2 O10 S2 '
_chemical_formula_structural     '[Cu(H2NC6H4SO3)2(H2O)2].2H2O'
_chemical_formula_weight     479.96
_symmetry_cell_setting    'monoclinic'
_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_
_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     7.428(2)
_cell_length_b     17.376(2)
_cell_length_c     7.632(2)
_cell_angle_alpha     90
_cell_angle_beta     116.670(10)
_cell_angle_gamma     90
_cell_volume     880.2(3)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.811
_cell_measurement_temperature     296.2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu(1) 1 0 1  .01840(10)
S(1)  .65933(10)  .39764(4)  .94552(10)  .0171(2)
O(1)  .4928(3)  .42290(10)  .7608(3)  .0228(5)
O(2)  .6018(3)  .39730(10)
                         1.1049(3)  .0265(6)
O(3)  .8423(3)  .44198(10)  .9927(3)  .0240(6)
O(4) 1.2304(3)  .05590(10)
                          .9925(3)  .0313(7)
O(5)  .6090(4)  .0669(2)  .2587(4)  .0413(8)
N(1)  .8138(4)  .07400(10)
                          .7860(4)  .0201(7)
C(1)  .7124(4)  .3013(2)  .9106(4)  .0170(7)
C(2)  .5906(4)  .2422(2)  .9180(4)  .0228(8)
C(3)  .6266(4)  .1675(2)  .8804(4)  .0217(8)
C(4)  .7829(4)  .1516(2)  .8337(4)  .0177(7)
C(5)  .9079(4)  .2103(2)  .8325(4)  .0241(9)
C(6)  .8727(4)  .2854(2)  .8698(4)  .0238(8)
H(1)  .866(4)  .076(2)  .712(4)  .0213
H(2)  .700(4)  .054(2)  .728(4)  .0213
H(3)  .485(4)  .254(2)  .942(4)  .0256
H(4)  .552(4)  .129(2)  .873(4)  .0254
H(5) 1.016(4)  .199(2)  .807(4)  .0265
H(6)  .961(4)  .323(2)  .872(4)  .0272
H(7) 1.220(5)  .064(2)  .894(5)  .0347
H(8) 1.356(5)  .059(2) 1.082(5)  .0347
H(9)  .707(5)  .071(2)  .245(5)  .0495
H(10)  .625(5)  .030(2)  .327(5)  .0495