#------------------------------------------------------------------------------
#$Date: 2022-09-14 20:01:49 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/39/2013924.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_2013924
loop_
_publ_author_name
'Iida, Akifumi'
'Ozeki, Tomoji'
_publ_section_title
;
Mg₂Na₂V₁₀O₂₈.20H₂O and Mg₃V₁₀O₂₈.28H₂O
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i43
_journal_page_last               i46
_journal_paper_doi               10.1107/S0108270104004676
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Mg3 V10 O28, 28H2 O'
_chemical_formula_moiety         '(Mg 2+)3, (V10 O28 6-), 28(H2 O)'
_chemical_formula_sum            'H56 Mg3 O56 V10'
_chemical_formula_weight         1534.78
_chemical_name_common            'magnesium decavanadate hydrate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.7510(10)
_cell_angle_beta                 97.8660(10)
_cell_angle_gamma                103.6630(10)
_cell_formula_units_Z            2
_cell_length_a                   10.48340(10)
_cell_length_b                   10.7309(2)
_cell_length_c                   21.2293(4)
_cell_measurement_temperature    93(2)
_cell_volume                     2296.24(6)
_diffrn_ambient_temperature      93(2)
_exptl_crystal_density_diffrn    2.220
_cod_database_code               2013924
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
V1 0.01390(3) 0.24943(3) 0.023068(16) 0.00664(7) Uani d . 1 . . V
V2 -0.12606(3) -0.14660(3) 0.086083(16) 0.00743(7) Uani d . 1 . . V
V3 -0.24898(3) 0.09011(3) 0.065604(16) 0.00790(7) Uani d . 1 . . V
V4 0.01812(3) 0.12080(3) 0.152868(16) 0.00824(7) Uani d . 1 . . V
V5 0.14348(3) 0.01526(3) 0.047124(15) 0.00594(7) Uani d . 1 . . V
O1 0.06339(15) 0.39143(14) -0.00221(7) 0.0118(3) Uani d . 1 . . O
O2 -0.17465(16) -0.29019(15) 0.10872(8) 0.0140(3) Uani d . 1 . . O
O3 -0.39140(15) 0.11831(16) 0.07086(7) 0.0129(3) Uani d . 1 . . O
O4 0.07879(16) 0.17042(16) 0.22535(7) 0.0156(3) Uani d . 1 . . O
O5 -0.28150(14) 0.02503(14) -0.02698(7) 0.0094(3) Uani d . 1 . . O
O6 0.17817(14) 0.06983(15) 0.12320(7) 0.0097(3) Uani d . 1 . . O
O7 -0.15061(14) 0.14006(14) 0.14536(7) 0.0096(3) Uani d . 1 . . O
O8 -0.15803(14) 0.24264(14) 0.03364(7) 0.0090(3) Uani d . 1 . . O
O9 0.07406(14) 0.26798(14) 0.10794(7) 0.0095(3) Uani d . 1 . . O
O10 -0.27488(14) -0.08202(15) 0.08441(7) 0.0101(3) Uani d . 1 . . O
O11 -0.04116(14) -0.05820(14) 0.16011(7) 0.0097(3) Uani d . 1 . . O
O12 0.16761(13) 0.17856(14) 0.00828(7) 0.0075(3) Uani d . 1 . . O
O13 0.04842(13) -0.15684(14) 0.06161(7) 0.0073(3) Uani d . 1 . . O
O14 -0.04905(13) 0.04609(13) 0.04770(6) 0.0066(3) Uani d . 1 . . O
V6 0.34035(3) 0.37841(3) 0.395074(16) 0.00610(7) Uani d . 1 . . V
V7 0.42408(3) 0.39064(3) 0.607632(15) 0.00640(7) Uani d . 1 . . V
V8 0.17308(3) 0.35497(3) 0.507868(16) 0.00697(7) Uani d . 1 . . V
V9 0.36096(3) 0.17784(3) 0.497797(16) 0.00725(7) Uani d . 1 . . V
V10 0.60101(3) 0.40431(3) 0.496502(15) 0.00539(7) Uani d . 1 . . V
O15 0.31059(15) 0.37189(15) 0.31834(7) 0.0109(3) Uani d . 1 . . O
O16 0.45553(14) 0.39772(15) 0.68425(7) 0.0108(3) Uani d . 1 . . O
O17 0.01814(14) 0.33846(15) 0.51011(7) 0.0114(3) Uani d . 1 . . O
O18 0.35272(15) 0.02545(15) 0.49510(7) 0.0120(3) Uani d . 1 . . O
O19 0.23428(14) 0.54803(14) 0.50650(7) 0.0083(3) Uani d . 1 . . O
O20 0.56095(14) 0.24272(14) 0.49581(7) 0.0076(3) Uani d . 1 . . O
O21 0.19249(14) 0.18854(14) 0.50297(7) 0.0086(3) Uani d . 1 . . O
O22 0.17835(14) 0.36437(14) 0.41832(7) 0.0081(3) Uani d . 1 . . O
O23 0.34650(14) 0.21115(14) 0.41172(7) 0.0084(3) Uani d . 1 . . O
O24 0.24568(14) 0.37590(14) 0.59340(7) 0.0087(3) Uani d . 1 . . O
O25 0.41177(14) 0.22076(14) 0.58628(7) 0.0082(3) Uani d . 1 . . O
O26 0.54268(13) 0.42214(14) 0.40752(6) 0.0070(3) Uani d . 1 . . O
O27 0.61069(13) 0.43407(14) 0.58771(6) 0.0067(3) Uani d . 1 . . O
O28 0.39959(13) 0.39754(13) 0.50125(6) 0.0068(3) Uani d . 1 . . O
Mg1 0.36814(7) 0.64111(7) 0.11116(3) 0.00893(13) Uani d . 1 . . Mg
O29 0.20417(15) 0.70626(16) 0.13009(7) 0.0133(3) Uani d . 1 . . O
H29A 0.1628 0.7522 0.1137 0.020 Uiso d . 1 . . H
H29B 0.1900 0.7178 0.1642 0.020 Uiso d . 1 . . H
O30 0.28291(15) 0.59050(15) 0.01891(7) 0.0119(3) Uani d . 1 . . O
H30A 0.2205 0.5238 0.0131 0.018 Uiso d . 1 . . H
H30B 0.2432 0.6377 -0.0051 0.018 Uiso d . 1 . . H
O31 0.45800(14) 0.82080(15) 0.08286(8) 0.0134(3) Uani d . 1 . . O
H31A 0.4236 0.8815 0.0703 0.020 Uiso d . 1 . . H
H31B 0.5358 0.8530 0.0881 0.020 Uiso d . 1 . . H
O32 0.47023(14) 0.70467(15) 0.20146(7) 0.0109(3) Uani d . 1 . . O
H32A 0.5426 0.7466 0.2038 0.016 Uiso d . 1 . . H
H32B 0.4738 0.6560 0.2314 0.016 Uiso d . 1 . . H
O33 0.29112(14) 0.46667(15) 0.14471(8) 0.0132(3) Uani d . 1 . . O
H33A 0.3384 0.4274 0.1681 0.020 Uiso d . 1 . . H
H33B 0.2229 0.4083 0.1388 0.020 Uiso d . 1 . . H
O34 0.52740(15) 0.56597(15) 0.08970(7) 0.0131(3) Uani d . 1 . . O
H34A 0.5030 0.4927 0.0740 0.020 Uiso d . 1 . . H
H34B 0.5489 0.5944 0.0509 0.020 Uiso d . 1 . . H
Mg2 0.23696(7) 0.85624(7) 0.31211(3) 0.00920(13) Uani d . 1 . . Mg
O35 0.07560(14) 0.79128(15) 0.24116(7) 0.0109(3) Uani d . 1 . . O
H35A 0.0472 0.8420 0.2168 0.016 Uiso d . 1 . . H
H35B 0.0116 0.7494 0.2541 0.016 Uiso d . 1 . . H
O36 0.27165(15) 0.67493(15) 0.30863(7) 0.0143(3) Uani d . 1 . . O
H36A 0.2218 0.6072 0.2889 0.021 Uiso d . 1 . . H
H36B 0.3060 0.6361 0.3432 0.021 Uiso d . 1 . . H
O37 0.21552(15) 1.04021(15) 0.31645(7) 0.0135(3) Uani d . 1 . . O
H37A 0.1804 1.0755 0.2880 0.020 Uiso d . 1 . . H
H37B 0.2551 1.0936 0.3485 0.020 Uiso d . 1 . . H
O38 0.35812(15) 0.90049(15) 0.24374(8) 0.0143(3) Uani d . 1 . . O
H38A 0.3946 0.9771 0.2304 0.021 Uiso d . 1 . . H
H38B 0.3872 0.8367 0.2327 0.021 Uiso d . 1 . . H
O39 0.40325(14) 0.91515(16) 0.38250(7) 0.0126(3) Uani d . 1 . . O
H39A 0.4594 0.8714 0.3881 0.019 Uiso d . 1 . . H
H39B 0.3912 0.9412 0.4221 0.019 Uiso d . 1 . . H
O40 0.12096(16) 0.80419(15) 0.38227(7) 0.0147(3) Uani d . 1 . . O
H40A 0.0904 0.8621 0.3985 0.022 Uiso d . 1 . . H
H40B 0.0858 0.7251 0.3875 0.022 Uiso d . 1 . . H
Mg3 0.75884(7) 0.17655(7) 0.34686(4) 0.01084(14) Uani d . 1 . . Mg
O41 0.55648(15) 0.15355(17) 0.34636(8) 0.0159(3) Uani d . 1 . . O
H41A 0.5000 0.1857 0.3613 0.024 Uiso d . 1 . . H
H41B 0.4994 0.0674 0.3576 0.024 Uiso d . 1 . . H
O42 0.72967(17) -0.02248(15) 0.34442(7) 0.0158(3) Uani d . 1 . . O
H42A 0.7349 -0.0480 0.3095 0.024 Uiso d . 1 . . H
H42B 0.6958 -0.0803 0.3673 0.024 Uiso d . 1 . . H
O43 0.79438(15) 0.17481(16) 0.44430(7) 0.0145(3) Uani d . 1 . . O
H43A 0.8552 0.2404 0.4684 0.022 Uiso d . 1 . . H
H43B 0.7326 0.1316 0.4647 0.022 Uiso d . 1 . . H
O44 0.76817(18) 0.37020(17) 0.35071(8) 0.0207(4) Uani d . 1 . . O
H44A 0.8449 0.3895 0.3510 0.031 Uiso d . 1 . . H
H44B 0.7034 0.4001 0.3731 0.031 Uiso d . 1 . . H
O45 0.72756(16) 0.16439(17) 0.24970(7) 0.0168(3) Uani d . 1 . . O
H45A 0.7818 0.1741 0.2246 0.025 Uiso d . 1 . . H
H45B 0.6590 0.1508 0.2335 0.025 Uiso d . 1 . . H
O46 0.96004(17) 0.1961(2) 0.34707(11) 0.0421(7) Uani d . 1 . . O
H46A 1.0279 0.2606 0.3681 0.063 Uiso d . 1 . . H
H46B 0.9784 0.1952 0.3137 0.063 Uiso d . 1 . . H
O47 0.84110(15) 0.67127(16) 0.28246(7) 0.0143(3) Uani d . 1 . . O
H47A 0.7985 0.6085 0.2618 0.022 Uiso d . 1 . . H
H47B 0.8250 0.6574 0.3191 0.022 Uiso d . 1 . . H
O48 0.45585(15) 0.35168(16) 0.21830(7) 0.0145(3) Uani d . 1 . . O
H48A 0.5403 0.3916 0.2203 0.022 Uiso d . 1 . . H
H48B 0.4338 0.3631 0.2537 0.022 Uiso d . 1 . . H
O49 0.72061(16) 0.85099(16) 0.22993(7) 0.0142(3) Uani d . 1 . . O
H49A 0.7611 0.8841 0.2026 0.021 Uiso d . 1 . . H
H49B 0.7740 0.8019 0.2485 0.021 Uiso d . 1 . . H
O50 0.47564(16) 0.11250(16) 0.18493(8) 0.0158(3) Uani d . 1 . . O
H50A 0.4809 0.0987 0.1465 0.024 Uiso d . 1 . . H
H50B 0.4540 0.1865 0.1957 0.024 Uiso d . 1 . . H
O51 0.01521(17) 0.53150(17) 0.36980(8) 0.0196(3) Uani d . 1 . . O
H51A 0.0360 0.5202 0.3320 0.029 Uiso d . 1 . . H
H51B 0.0719 0.5020 0.3987 0.029 Uiso d . 1 . . H
O52 0.90891(18) 0.46003(16) 0.13737(8) 0.0196(3) Uani d . 1 . . O
H52A 0.9151 0.5284 0.1173 0.029 Uiso d . 1 . . H
H52B 0.9120 0.4046 0.1194 0.029 Uiso d . 1 . . H
O53 0.00594(16) 0.98053(17) 0.42894(9) 0.0203(4) Uani d . 1 . . O
H53A 0.0582 1.0612 0.4413 0.030 Uiso d . 1 . . H
H53B -0.0711 0.9261 0.4567 0.030 Uiso d . 1 . . H
O54 0.08233(17) 0.46651(17) 0.25104(8) 0.0209(4) Uani d . 1 . . O
H54A 0.0343 0.4784 0.2160 0.031 Uiso d . 1 . . H
H54B 0.1085 0.3954 0.2455 0.031 Uiso d . 1 . . H
O55A 0.4295(2) 0.3204(2) 0.0293(2) 0.0140(9) Uani d P 0.685(12) A 1 O
H55A 0.3529 0.2812 0.0311 0.021 Uiso d P 0.685 A 1 H
H55B 0.4774 0.2720 0.0316 0.021 Uiso d P 0.685 A 1 H
O55B 0.4337(6) 0.3084(6) 0.0593(5) 0.0162(17) Uiso d P 0.315(12) A 2 O
O56A 0.6925(2) 0.4934(2) 0.19051(12) 0.0149(7) Uani d P 0.657(6) B 3 O
H56A 0.7525 0.4536 0.1859 0.022 Uiso d P 0.657 B 3 H
H56B 0.6704 0.5417 0.1605 0.022 Uiso d P 0.657 B 3 H
O56B 0.7229(5) 0.4420(5) 0.2211(2) 0.0159(14) Uiso d P 0.343(6) B 4 O
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
V1 O1 . 1.6134(15) y
V1 O9 . 1.8177(15) y
V1 O8 . 1.8312(14) y
V1 O13 2 1.9927(14) y
V1 O12 . 1.9962(14) y
V1 O14 . 2.2168(14) y
V1 V2 2 3.0432(5) ?
V1 V4 . 3.0977(5) ?
V2 O2 . 1.6063(16) y
V2 O11 . 1.8279(15) y
V2 O10 . 1.8471(15) y
V2 O13 . 1.9953(14) y
V2 O12 2 1.9984(14) y
V2 O14 . 2.2421(14) y
V2 V1 2 3.0433(5) ?
V2 V3 . 3.1182(5) ?
V3 O3 . 1.6098(15) y
V3 O7 . 1.8587(15) y
V3 O10 . 1.8593(16) y
V3 O8 . 1.8756(15) y
V3 O5 . 2.0335(15) y
V3 O14 . 2.3327(14) y
V3 V5 2 3.0778(5) ?
V3 V4 . 3.0838(5) ?
V4 O4 . 1.6144(15) y
V4 O7 . 1.8148(15) y
V4 O9 . 1.8717(15) y
V4 O11 . 1.8892(15) y
V4 O6 . 2.0554(15) y
V4 O14 . 2.3193(14) y
V4 V5 . 3.0811(5) ?
V5 O6 . 1.6725(14) y
V5 O5 2 1.7097(14) y
V5 O12 . 1.9236(15) y
V5 O13 . 1.9307(15) y
V5 O14 . 2.1226(14) y
V5 O14 2 2.1396(14) y
V5 V3 2 3.0778(5) ?
O5 V5 2 1.7097(14) ?
O12 V2 2 1.9983(14) ?
O13 V1 2 1.9927(14) ?
O14 V5 2 2.1397(14) ?
V6 O15 . 1.6135(15) y
V6 O22 . 1.8058(14) y
V6 O23 . 1.8481(15) y
V6 O27 2_666 1.9717(15) y
V6 O26 . 2.0402(14) y
V6 O28 . 2.2479(14) y
V6 V7 2_666 3.0652(5) ?
V6 V9 . 3.1062(5) ?
V7 O16 . 1.6119(15) y
V7 O24 . 1.8217(14) y
V7 O25 . 1.8429(15) y
V7 O26 2_666 1.9946(15) y
V7 O27 . 2.0060(14) y
V7 O28 . 2.2420(14) y
V7 V6 2_666 3.0652(5) ?
V7 V8 . 3.0877(5) ?
V8 O17 . 1.5992(15) y
V8 O21 . 1.8478(15) y
V8 O24 . 1.8593(14) y
V8 O22 . 1.9128(14) y
V8 O19 . 2.0207(15) y
V8 O28 . 2.3340(14) y
V8 V9 . 3.0677(5) ?
V8 V10 2_666 3.0768(5) ?
V9 O18 . 1.6169(16) y
V9 O21 . 1.8147(15) y
V9 O23 . 1.8592(15) y
V9 O25 . 1.9005(14) y
V9 O20 . 2.0537(14) y
V9 O28 . 2.2943(15) y
V9 V10 . 3.0613(5) ?
V10 O20 . 1.6843(15) y
V10 O19 2_666 1.6914(14) y
V10 O26 . 1.9306(14) y
V10 O27 . 1.9432(14) y
V10 O28 . 2.1120(14) y
V10 O28 2_666 2.1277(14) y
V10 V8 2_666 3.0768(5) ?
O19 V10 2_666 1.6914(14) ?
O26 V7 2_666 1.9946(15) ?
O27 V6 2_666 1.9718(15) ?
O28 V10 2_666 2.1277(14) ?
Mg1 O33 . 2.0351(17) y
Mg1 O30 . 2.0474(16) y
Mg1 O31 . 2.0721(17) y
Mg1 O32 . 2.0846(16) y
Mg1 O29 . 2.0868(17) y
Mg1 O34 . 2.1165(17) y
O29 H29A . 0.7849 ?
O29 H29B . 0.7732 ?
O30 H30A . 0.8426 ?
O30 H30B . 0.8591 ?
O31 H31A . 0.8454 ?
O31 H31B . 0.7988 ?
O32 H32A . 0.7799 ?
O32 H32B . 0.8304 ?
O33 H33A . 0.8408 ?
O33 H33B . 0.8254 ?
O34 H34A . 0.8182 ?
O34 H34B . 0.9205 ?
Mg2 O37 . 2.0413(17) y
Mg2 O38 . 2.0453(17) y
Mg2 O40 . 2.0509(17) y
Mg2 O36 . 2.0643(18) y
Mg2 O35 . 2.0818(16) y
Mg2 O39 . 2.1008(16) y
O35 H35A . 0.8331 ?
O35 H35B . 0.7993 ?
O36 H36A . 0.8540 ?
O36 H36B . 0.9212 ?
O37 H37A . 0.8091 ?
O37 H37B . 0.8739 ?
O38 H38A . 0.8884 ?
O38 H38B . 0.8549 ?
O39 H39A . 0.8329 ?
O39 H39B . 0.9168 ?
O40 H40A . 0.8522 ?
O40 H40B . 0.8569 ?
Mg3 O45 . 2.0414(17) y
Mg3 O43 . 2.0521(17) y
Mg3 O44 . 2.0571(19) y
Mg3 O46 . 2.0692(19) y
Mg3 O41 . 2.0756(17) y
Mg3 O42 . 2.0837(17) y
Mg3 H44A . 2.2456 ?
O41 H41A . 0.8459 ?
O41 H41B . 1.0263 ?
O42 H42A . 0.8003 ?
O42 H42B . 0.8356 ?
O43 H43A . 0.9236 ?
O43 H43B . 0.8731 ?
O44 H44A . 0.7809 ?
O44 H44B . 0.9886 ?
O45 H45A . 0.8212 ?
O45 H45B . 0.7332 ?
O46 H46A . 0.9259 ?
O46 H46B . 0.7594 ?
O47 H47A . 0.8013 ?
O47 H47B . 0.8262 ?
O48 H48A . 0.8827 ?
O48 H48B . 0.8317 ?
O49 H49A . 0.8029 ?
O49 H49B . 0.9112 ?
O50 H50A . 0.8389 ?
O50 H50B . 0.9105 ?
O51 H51A . 0.8739 ?
O51 H51B . 0.9079 ?
O52 H52A . 0.8468 ?
O52 H52B . 0.7122 ?
O53 H53A . 0.9215 ?
O53 H53B . 1.1210 ?
O54 H54A . 0.8680 ?
O54 H54B . 0.8813 ?
O55A H55A . 0.8200 ?
O55A H55B . 0.8012 ?
O55B H55A . 0.9488 ?
O55B H55B . 0.9278 ?
O56A H56A . 0.8539 ?
O56A H56B . 0.8683 ?
O56B H56A . 0.8467 ?
