#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/61/9016148.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9016148
loop_
_publ_author_name
'Duraisamy, T.'
'Ramanan, A.'
'Vittal, J. J.'
_publ_section_title
;
 Novel self-assembled decavanadate clusters forming 1D molecular chains and
 2D molecular arrays: [HMTA-H...H2O][HMTA-CH2OH][H3V10O28{Na(H2O)4}]*4H2O and
 [Na2(H2O)10] [H3V10O28 {Na(H2O)2}]*3H2O
;
_journal_name_full               'Crystal Engineering'
_journal_page_first              237
_journal_page_last               250
_journal_paper_doi               10.1016/S1463-0184(00)00043-5
_journal_volume                  3
_journal_year                    2000
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H30 Na3 O43 V10'
_chemical_name_mineral           Rakovanite
_space_group_IT_number           14
_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                 106.340
_cell_angle_gamma                90
_cell_length_a                   12.0627
_cell_length_b                   17.1745
_cell_length_c                   18.2094
_cell_formula_units_Z            4
_cell_volume                     3620.084
_database_code_amcsd             0018393
_exptl_crystal_density_diffrn    2.379
_cod_original_formula_sum        'V10 O43 Na3 H30'
_cod_database_code               9016148
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-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
V1 0.06648 -0.12886 0.10308 ?
V2 -0.01350 -0.12706 0.24949 ?
V3 0.13058 -0.21563 0.39479 ?
V4 0.12477 -0.03541 0.39360 ?
V5 0.28563 -0.03411 0.10030 ?
V6 0.29433 -0.21380 0.10282 ?
V7 0.43409 -0.12123 0.24687 ?
V8 0.35254 -0.12237 0.39303 ?
V9 0.21210 -0.22024 0.24858 ?
V10 0.20660 -0.02909 0.24743 ?
O1 -0.06860 -0.13099 0.05349 ?
O2 -0.14520 -0.12819 0.19663 ?
O3 0.10580 -0.28460 0.44779 ?
O4 0.09540 0.03230 0.44616 ?
O5 0.31100 0.03434 0.04752 ?
O6 0.32610 -0.28208 0.05169 ?
O7 0.56660 -0.12015 0.29933 ?
O8 0.48650 -0.11944 0.44376 ?
O9 0.24360 -0.12496 0.18513 ?
O10 0.17340 -0.12476 0.31158 ?
O11 0.05670 -0.19961 0.18826 ?
O12 0.05290 -0.05496 0.18689 ?
O13 -0.01100 -0.20522 0.31901 ?
O14 -0.01600 -0.04849 0.31758 ?
O15 0.10060 -0.12537 0.44118 ?
O16 0.29120 -0.20129 0.43570 ?
O17 0.17720 -0.27918 0.31403 ?
O18 0.28690 -0.04385 0.43422 ?
O19 0.16830 0.02974 0.31132 ?
O20 0.36620 -0.19488 0.30973 ?
O21 0.36190 -0.05028 0.30799 ?
O22 0.42830 -0.04405 0.17769 ?
O23 0.43380 -0.20077 0.18013 ?
O24 0.31780 -0.12430 0.05524 ?
O25 0.24060 0.02986 0.18197 ?
O26 0.13220 -0.20516 0.06076 ?
O27 0.12760 -0.04867 0.06025 ?
O28 0.24970 -0.27936 0.18481 ?
Na1 0.28209 0.12437 -0.06493 ?
O29 0.38630 0.03140 -0.11110 ?
O30 0.37420 0.21490 -0.12330 ?
Na2 -0.19280 0.13969 0.16890 ?
Na3 -0.31026 0.10681 0.32565 ?
O31 -0.13800 0.24660 0.09750 ?
O32 -0.10700 0.05200 0.10114 ?
O33 -0.38300 0.12960 0.07740 ?
O34 -0.00590 0.14890 0.25530 ?
O35 -0.27710 0.21820 0.24270 ?
O36 -0.22950 0.02950 0.24800 ?
O37 -0.12000 0.12380 0.40460 ?
O38 -0.50400 0.10190 0.25170 ?
O39 -0.34140 0.00260 0.40990 ?
O40 -0.37860 0.19560 0.40170 ?
H1 0.39270 -0.01220 -0.09700 0.07100
H2 0.43990 0.04160 -0.12520 0.07100
H3 0.38510 0.25880 -0.11060 0.07100
H4 0.43030 0.20030 -0.13360 0.07100
H5 -0.12040 0.23210 0.06160 0.07100
H6 -0.09750 0.28330 0.11220 0.07100
H7 -0.07160 0.01720 0.12460 0.07100
H8 -0.11670 0.04220 0.05780 0.07100
H9 -0.37700 0.13480 0.03570 0.07100
H10 -0.43390 0.15740 0.08030 0.07100
H11 0.04980 0.12340 0.26500 0.07100
H12 0.00630 0.18440 0.28300 0.07100
H13 -0.33850 0.23380 0.22870 0.07100
H14 -0.23490 0.24620 0.26930 0.07100
H15 -0.17340 0.00560 0.26450 0.07100
H16 -0.27610 0.00120 0.22210 0.07100
H17 -0.10650 0.12040 0.44950 0.07100
H18 -0.06470 0.11760 0.39260 0.07100
H19 -0.52930 0.13800 0.22730 0.07100
H20 -0.51700 0.06410 0.22800 0.07100
H21 -0.33010 0.01400 0.45220 0.07100
H22 -0.39620 -0.02350 0.39760 0.07100
H23 -0.41240 0.22980 0.37960 0.07100
H24 -0.34420 0.20630 0.44220 0.07100
O41 0.17250 0.12930 0.59240 0.06330
H25 0.21910 0.16440 0.59610 0.07100
H26 0.20830 0.09020 0.59480 0.07100
O42 0.09160 0.15420 0.10950 0.03950
H27 0.15140 0.12840 0.12420 0.07100
H28 0.09430 0.17170 0.06840 0.07100
O43 0.09380 -0.39920 0.10830 0.04570
H29 0.14890 -0.37140 0.12880 0.07100
H30 0.10440 -0.44040 0.13040 0.07100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018393
