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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/12/2201256.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_2201256
loop_
_publ_author_name
'Held, Peter'
'Bohatý, Ladislav'
_publ_section_title
;
Manganese(II) sulfate tetrahydrate (ilesite)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i121
_journal_page_last               i123
_journal_paper_doi               10.1107/S1600536802020962
_journal_volume                  58
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'H16 Mn2 O16 S2'
_chemical_formula_structural     'Mn2 (S O4)2 (H2 O)8'
_chemical_formula_sum            'H16 Mn2 O16 S2'
_chemical_formula_weight         446.12
_chemical_name_common
;
manganese(II) sulfate tetrahydrate
;
_chemical_name_mineral           Ilesite
_space_group_IT_number           14
_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                90.00
_cell_angle_beta                 90.800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9783(6)
_cell_length_b                   13.8090(10)
_cell_length_c                   8.0481(7)
_cell_measurement_temperature    293(2)
_cell_volume                     664.40(10)
_database_code_amcsd             0010394
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.230
_cod_depositor_comments
;

2017-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_moiety     '(Mn 2+), (S O4 2-), 4(H2 O)'
_cod_original_formula_sum        'H8 Mn O8 S'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     223.06
_cod_database_code               2201256
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mn 0.06667(5) 0.10261(2) 0.21594(4) 0.01747(11) Uani d . 1 . . Mn
S 0.20032(8) 0.10849(3) 0.82188(6) 0.01560(12) Uani d . 1 . . S
O1 0.0109(3) 0.05008(11) 0.7552(2) 0.0234(3) Uani d . 1 . . O
O2 0.2564(3) 0.07572(12) 0.99251(18) 0.0239(3) Uani d . 1 . . O
O3 0.3984(3) 0.09375(12) 0.7163(2) 0.0239(3) Uani d . 1 . . O
O4 0.1356(3) 0.21082(11) 0.82053(19) 0.0237(3) Uani d . 1 . . O
O5 0.3669(3) 0.07319(14) 0.3593(2) 0.0289(4) Uani d . 1 . . O
O6 0.7558(3) 0.14361(16) 0.0858(2) 0.0304(4) Uani d . 1 . . O
O7 0.8842(4) 0.12756(16) 0.4446(2) 0.0341(4) Uani d . 1 . . O
O8 0.1848(3) 0.25134(12) 0.2205(2) 0.0274(4) Uani d . 1 . . O
H51 0.368(6) 0.083(3) 0.450(5) 0.051(11) Uiso d . 1 . . H
H52 0.460(6) 0.027(3) 0.330(4) 0.049(10) Uiso d . 1 . . H
H61 0.672(7) 0.185(3) 0.133(5) 0.069(13) Uiso d . 1 . . H
H62 0.675(7) 0.105(3) 0.043(5) 0.063(13) Uiso d . 1 . . H
H71 0.820(5) 0.176(2) 0.448(4) 0.030(8) Uiso d . 1 . . H
H72 0.907(7) 0.112(3) 0.535(5) 0.058(12) Uiso d . 1 . . H
H81 0.279(7) 0.262(3) 0.282(4) 0.056(11) Uiso d . 1 . . H
H82 0.096(6) 0.299(3) 0.225(4) 0.045(10) Uiso d . 1 . . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn O5 . 2.1585(18) yes
Mn O2 1_554 2.1713(16) yes
Mn O1 3_556 2.1721(16) yes
Mn O8 . 2.1721(17) yes
Mn O7 1_455 2.1799(19) yes
Mn O6 1_455 2.1949(19) yes
S O4 . 1.4650(16) yes
S O2 . 1.4799(15) yes
S O3 . 1.4811(16) yes
S O1 . 1.4847(16) yes
O5 H51 . 0.74(4) ?
O5 H52 . 0.88(4) ?
O6 H61 . 0.85(4) ?
O6 H62 . 0.79(4) ?
O7 H71 . 0.77(3) ?
O7 H72 . 0.77(4) ?
O8 H81 . 0.76(4) ?
O8 H82 . 0.85(4) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010394
