#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004842.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_2004842
_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     '[Mn (C6 H6 N1 O3 S1)2 (H2 O1)2]'
_chemical_formula_moiety     'Mn(H2NC6H4SO3)2.2H2O'
_chemical_formula_sum            'C12 H16 Mn N2 O8 S2'
_[local]_cod_chemical_formula_sum_orig 'C12 H16 N2 Mn O8 S2 '
_chemical_formula_structural     'Mn(H2NC6H4SO3)2(H2O)2'
_chemical_formula_weight     435.32
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +x,1/2-y,1/2+z'
_cell_length_a     5.910(3)
_cell_length_b     7.103(3)
_cell_length_c     18.790(2)
_cell_angle_alpha     90
_cell_angle_beta     94.77(2)
_cell_angle_gamma     90
_cell_volume     786.1(5)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.839
_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
Mn(1) 1 0 1  .0192(2)
S(1)  .73000(10)
                .16860(10)
                         1.38918(4)  .0222(2)
O(1)  .8667(4)  .0174(3) 1.42270(10)
                                    .0351(7)
O(2)  .8204(4)  .3527(3) 1.41250(10)
                                    .0302(7)
O(3)  .4905(4)  .1483(4) 1.39890(10)
                                    .0400(8)
O(4) 1.2762(4)  .2062(3) 1.00700(10)
                                    .0267(7)
N(1)  .7995(5)  .1922(4) 1.07430(10)
                                    .0235(8)
C(1)  .7554(5)  .1623(4) 1.2964(2)  .0186(8)
C(2)  .9563(5)  .2220(4) 1.2698(2)  .0229(9)
C(3)  .9710(6)  .2264(5) 1.1966(2)  .0232(9)
C(4)  .7869(5)  .1750(4) 1.1504(2)  .0196(8)
C(5)  .5915(5)  .1076(5) 1.1772(2)  .0225(9)
C(6)  .5764(5)  .1015(4) 1.2503(2)  .0228(9)
H(1)  .670(5)  .182(5) 1.056(2)  .0253
H(2)  .861(5)  .306(4) 1.064(2)  .0253
H(3) 1.075(5)  .271(4) 1.301(2)  .0264
H(4) 1.094(5)  .272(4) 1.179(2)  .0244
H(5)  .471(5)  .071(4) 1.145(2)  .0262
H(6)  .445(5)  .057(4) 1.268(2)  .0246
H(7) 1.247(5)  .305(4) 1.027(2)  .0288
H(8) 1.346(5)  .249(4)  .973(2)  .0288
_cod_database_code 2004842