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#$Date: 2016-03-21 05:36:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178487 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/08/4030806.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_4030806
loop_
_publ_author_name
'Liao, J.-H.'
'Drezen, T.'
'Leroux, F.'
'Guyomard, D.'
'Piffard, Y.'
_publ_section_title
;
 Synthesis, structures and thermal analysis of MnV2O6.nH2O phases (n = 1,
 2 and 4)
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              411
_journal_page_last               427
_journal_volume                  33
_journal_year                    1996
_chemical_formula_sum            'H4 Mn O8 V2'
_chemical_formula_weight         288.848
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6075(4)
_cell_length_b                   10.9094(7)
_cell_length_c                   12.030(2)
_cell_volume                     735.93(14)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.174
_exptl_crystal_density_diffrn    2.571
_refine_ls_number_parameters     56
_refine_ls_number_reflns         2667
_refine_ls_R_factor_gt           0.024
_refine_ls_wR_factor_gt          0.027
_cod_data_source_file            EJSSIC-1996-33-411-427-2.cif
_cod_data_source_block           MnV2O6-2H2O
_cod_database_code               4030806
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,1/2+z
8 x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mn Mn Uani -0.01010(10) 0.75000 0.46280(10) 1.000 0.0137(6)
V V Uani 0.20220(10) 0.52820(10) 0.67440(10) 1.000 0.0120(6)
O1 O Uani 0.1768(2) 0.38100(10) 0.64490(10) 1.000 0.0250(6)
O2 O Uani 0.1357(2) 0.60920(10) 0.56510(10) 1.000 0.0263(6)
O3 O Uani 0.1866(3) 0.25000 0.86520(10) 1.000 0.0317(6)
O4 O Uani 0.0018(2) 0.56770(10) 0.78580(10) 1.000 0.0213(6)
O5 O Uani -0.1639(3) 0.25000 0.06450(10) 1.000 0.0260(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn O5 89.86(5) . 2_465 yes
O2 Mn O3 89.53(4) . 2_564 yes
O1 Mn O2 175.42(5) 4_556 . yes
O1 Mn O2 92.05(4) 5_566 . yes
O2 Mn O2 92.23(6) . 8_565 yes
O3 Mn O5 179.12(8) 2_564 2_465 yes
O1 Mn O5 88.50(4) 4_556 2_465 yes
O1 Mn O5 88.50(4) 5_566 2_465 yes
O2 Mn O5 89.86(5) 8_565 2_465 yes
O1 Mn O3 92.16(6) 4_556 2_564 yes
O1 Mn O3 92.16(6) 5_566 2_564 yes
O2 Mn O3 89.53(4) 8_565 2_564 yes
O1 Mn O1 83.63(6) 4_556 5_566 yes
O1 Mn O2 92.05(4) 4_556 8_565 yes
O1 Mn O2 175.42(5) 5_566 8_565 yes
O1 V O2 109.56(9) . . yes
O1 V O4 109.81(7) . . yes
O1 V O4 111.76(7) . 6_556 yes
O2 V O4 109.16(7) . . yes
O2 V O4 107.39(7) . 6_556 yes
O4 V O4 109.10(8) . 6_556 yes
Mn O1 V 144.70(8) 4_546 . yes
Mn O2 V 161.03(8) . . yes
V O4 V 136.32(8) . 6_456 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn O2 2.1313(14) . yes
Mn O5 2.1997(18) 2_465 yes
Mn O3 2.1609(18) 2_564 yes
Mn O1 2.1436(14) 4_556 yes
Mn O1 2.1436(14) 5_566 yes
Mn O2 2.1313(14) 8_565 yes
V O1 1.6508(16) . yes
V O2 1.6275(17) . yes
V O4 1.8012(16) . yes
V O4 1.7993(13) 6_556 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 V O1 Mn -23.48(15) . . 4_546 no
O4 V O1 Mn 96.40(15) . . 4_546 no
O1 V O4 V -39.50(14) . . 6_456 no
O2 V O4 V 80.62(13) . . 6_456 no
O4 V O4 V -162.30(10) 6_556 . 6_456 no
O1 V O4 V -63.41(14) . 6_556 6_556 no
O2 V O4 V 176.41(10) . 6_556 6_556 no
O4 V O4 V 58.21(14) . 6_556 6_556 no
