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#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/08/2000865.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_2000865
loop_
_publ_author_name
'Kellersohn, T.'
_publ_section_title
;
 Structure of cobalt sulfate tetrahydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              776
_journal_page_last               779
_journal_paper_doi               10.1107/S0108270191012003
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'Co1 O4 S1,4(D2 O1)'
_chemical_formula_sum            'Co D8 O8 S'
_chemical_formula_weight         235.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9520(10)
_cell_length_b                   13.576(2)
_cell_length_c                   7.9080(10)
_cell_volume                     638.90
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.990
_exptl_crystal_density_diffrn    2.444
_exptl_crystal_F_000             460
_cod_data_source_file            ab0252.cif
_cod_data_source_block           ab0252a
_cod_original_formula_sum        'Co1 D8 O8 S1'
_cod_database_code               2000865
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Co .06724(2) .103090(10) .21933(2) .01270(10)
S .19357(4) .10776(2) .82516(3) .01160(10)
O1 .00299(14) .04841(6) .75701(10) .0176(3)
O2 .24967(14) .07409(6) .99928(10) .0175(3)
O3 .39356(14) .09218(6) .71774(11) .0194(4)
O4 .12949(14) .21206(6) .82276(10) .0181(3)
O5 .36309(15) .07547(7) .35563(12) .0215(4)
O6 .76821(15) .14101(8) .08449(12) .0226(4)
O7 .88754(18) .12677(8) .44018(12) .0278(5)
O8 .17624(16) .24891(6) .21772(12) .0217(4)
D51 .362(4) .081(2) .446(3) .016(2)
D52 .447(4) .026(2) .334(3) .011(2)
D61 .693(5) .178(2) .131(3) .040(2)
D62 .680(4) .098(2) .043(4) .028(2)
D71 .820(3) .175(2) .448(3) .0120(10)
D72 .927(4) .107(2) .548(3) .019(2)
D81 .286(4) .257(2) .278(3) .022(2)
D82 .081(3) .297(2) .228(2) .013(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co O1 2.1070(10)
Co O2 2.0970(10)
Co O5 2.0900(10)
Co O6 2.1290(10)
Co O7 2.0810(10)
Co O8 2.0830(10)
S O1 1.4880(10)
S O2 1.4860(10)
S O3 1.4840(10)
S O4 1.4660(10)
_database_code_amcsd 0010272
