#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/17/2201771.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_2201771
loop_
_publ_author_name
'Alaoui Tahiri, Aziz'
'Ouarsal, Rachid'
'Lachkar, Mohammed'
'Zavalij, Peter Y.'
'El Bali, Brahim'
_publ_section_title
;
Dipotassium manganese(II) bis(dihydrogendiphosphate) dihydrate,
K₂Mn(H₂P₂O₇)₂.2H₂O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i68
_journal_page_last               i69
_journal_paper_doi               10.1107/S1600536803007189
_journal_volume                  59
_journal_year                    2003
_chemical_formula_structural     'K2 Mn (H2 P2 O7)2 (H2 O)2'
_chemical_formula_sum            'H8 K2 Mn O16 P4'
_chemical_formula_weight         521.08
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7613(8)
_cell_length_b                   11.1627(9)
_cell_length_c                   13.3949(11)
_cell_measurement_temperature    294(2)
_cell_volume                     1459.5(2)
_database_code_amcsd             0010408
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    2.371
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2201771
_amcsd_formula_title             K2Mn(H2P2O7)2*2H2O
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
Mn1 0.33051(7) 0.2500 0.36103(5) 0.01938(17) Uani d S 1 . . Mn
O1W 0.4837(4) 0.2500 0.4806(3) 0.0277(8) Uani d S 1 . . O
H1W 0.530(3) 0.193(3) 0.487(2) 0.047(13) Uiso d . 1 . . H
O2W 0.1915(4) 0.2500 0.2273(3) 0.0333(9) Uani d S 1 . . O
H2W 0.149(3) 0.191(3) 0.219(3) 0.043(12) Uiso d . 1 . . H
P1 0.43974(8) 0.51850(7) 0.27879(6) 0.01861(19) Uani d . 1 . . P
P2 0.24339(8) 0.51768(7) 0.44285(6) 0.01899(19) Uani d . 1 . . P
O1 0.2142(2) 0.38573(18) 0.43567(15) 0.0251(5) Uani d . 1 . . O
O2 0.1122(2) 0.5935(2) 0.45127(18) 0.0241(6) Uani d . 1 . . O
H2 0.058(3) 0.582(3) 0.412(2) 0.030(12) Uiso d . 1 . . H
O3 0.3390(2) 0.55569(19) 0.52372(16) 0.0278(5) Uani d . 1 . . O
O4 0.3061(2) 0.56086(18) 0.33763(15) 0.0236(5) Uani d . 1 . . O
O5 0.5636(2) 0.5700(2) 0.33626(18) 0.0295(6) Uani d . 1 . . O
H5 0.595(3) 0.523(3) 0.384(2) 0.041(11) Uiso d . 1 . . H
O6 0.4296(2) 0.57680(19) 0.17940(15) 0.0283(6) Uani d . 1 . . O
O7 0.44528(19) 0.38401(17) 0.28054(15) 0.0224(5) Uani d . 1 . . O
K1 0.05769(12) 0.7500 0.59987(8) 0.0390(3) Uani d S 1 . . K
K2 0.74566(10) 0.7500 0.36729(9) 0.0339(3) Uani d S 1 . . K
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
Mn1 O1 . 2.141(2) yes
Mn1 O1 7_565 2.141(2) no
Mn1 O7 . 2.158(2) yes
Mn1 O7 7_565 2.158(2) no
Mn1 O1W . 2.192(4) yes
Mn1 O2W . 2.247(4) yes
O1W H1W . 0.79(3) no
O2W H2W . 0.79(3) no
P1 O6 . 1.485(2) yes
P1 O7 . 1.502(2) yes
P1 O5 . 1.545(2) yes
P1 O4 . 1.596(2) yes
P2 O3 . 1.491(2) yes
P2 O1 . 1.503(2) yes
P2 O2 . 1.539(2) yes
P2 O4 . 1.610(2) yes
O2 H2 . 0.76(3) no
O5 H5 . 0.89(3) no
K1 O2 . 2.702(2) yes
K1 O2 7_575 2.702(2) no
K1 O7 2_565 2.845(2) yes
K1 O7 8_666 2.845(2) no
K1 O2W 2_565 2.984(4) yes
K1 O1 3_556 3.093(2) yes
K1 O1 5_566 3.093(2) no
K1 O2W 5_566 3.358(4) yes
K2 O6 4_565 2.712(2) yes
K2 O6 6_656 2.712(2) no
K2 O5 . 2.714(2) yes
K2 O5 7_575 2.714(2) no
K2 O1W 5_666 3.027(4) yes
K2 O1 3_656 3.068(2) yes
K2 O1 5_666 3.068(2) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010408
