#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/48/2204804.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2204804_Fobs
loop_
_publ_author_name
'Ng, Seik Weng'
_publ_section_title
;
 Rerefinement of tris(dimethylammonium) dodecamolybdophosphate in the
 space group <i>R</i>\/overline 3<i>m</i>
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1786
_journal_page_last               m1787
_journal_volume                  60
_journal_year                    2004
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   16.5410
_cell_length_b                   16.5410
_cell_length_c                   25.1540
_exptl_crystal_F_000             5520.00
_reflns_d_resolution_high        0.8412
_[local]_cod_data_source_file    tk6195Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  R-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            2245.12
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z'
'-x+y, -x, z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z'
'x-y, x, -z'
'x, x-y, z'
'-x+y, y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
-1 2 0 334897.50 357626.47 16971.75 o
0 3 0 117987.25 116108.12 2650.81 o
-2 4 0 456628.84 428906.56 60932.92 o
-1 5 0 40611.65 45171.50 1251.95 o
-3 6 0 52881.86 40852.99 2204.76 o
0 6 0 72.64 683.14 297.64 o
-2 7 0 210098.02 215740.92 8608.68 o
-4 8 0 1186616.50 1094578.13 134988.03 o
-1 8 0 349298.78 346496.88 6458.83 o
-3 9 0 339619.69 327761.56 11601.22 o
0 9 0 324401.06 328822.47 8621.46 o
-5 10 0 2755703.75 2586115.75 382660.34 o
-2 10 0 53396.88 51744.75 2351.43 o
-4 11 0 120.78 405.50 327.41 o
-1 11 0 32728.46 30848.88 715.54 o
-6 12 0 32506.46 32321.36 1113.36 o
-3 12 0 67289.05 70670.99 1641.47 o
0 12 0 2630.77 9739.30 3861.82 o
-5 13 0 7272.83 7153.39 502.54 o
-2 13 0 29189.30 30672.42 945.69 o
-7 14 0 18273.83 19116.55 869.63 o
-4 14 0 56602.73 56410.24 1301.55 o
-1 14 0 419239.06 426527.81 7042.17 o
-6 15 0 1576.56 2147.40 746.55 o
-3 15 0 18557.74 19891.70 779.99 o
0 15 0 233266.50 236634.11 4383.94 o
-8 16 0 83.77 935.07 619.92 o
-5 16 0 88660.07 88921.30 1937.70 o
-2 16 0 1141.79 1555.72 500.21 o
-7 17 0 9.88 703.21 462.50 o
-4 17 0 5242.70 6263.19 591.02 o
-1 17 0 13346.53 13898.11 606.54 o
-9 18 0 616206.25 624827.88 25357.65 o
-6 18 0 1523.54 1798.11 551.82 o
-3 18 0 1194.04 2482.04 610.54 o
-8 19 0 55725.70 56615.01 2137.10 o
-1 1 1 38246.59 12672.63 3160.16 o
0 2 1 56166.51 60681.55 1736.79 o
-2 3 1 6744.12 8604.35 333.22 o
-4 4 1 584.26 1868.40 473.63 o
-1 4 1 18341.39 16523.45 567.21 o
-3 5 1 4656.34 6056.54 238.78 o
0 5 1 8753.36 11836.59 3875.47 o
-5 6 1 5386.38 6613.26 227.96 o
-2 6 1 14252.61 14674.06 579.61 o
-7 7 1 9834.83 10651.44 400.46 o
-4 7 1 571.87 1963.09 408.39 o
-1 7 1 24582.37 28161.85 693.97 o
-6 8 1 8267.49 7649.50 322.89 o
-3 8 1 47846.30 50162.59 2092.11 o
0 8 1 284.40 596.23 315.23 o
-8 9 1 9306.29 8800.65 338.00 o
-5 9 1 36189.71 34715.96 1197.95 o
-2 9 1 30065.67 32075.38 1087.45 o
-10 10 1 514.44 1888.94 677.87 o
-7 10 1 1093.29 1269.07 302.22 o
-4 10 1 78054.03 75825.81 2126.30 o
-1 10 1 732.51 1380.60 318.49 o
-9 11 1 518.52 561.46 363.90 o
-6 11 1 1184.35 1069.28 342.44 o
-3 11 1 22447.06 21796.03 822.26 o
0 11 1 707.64 1305.38 743.43 o
-11 12 1 49612.86 51828.45 1083.59 o
-8 12 1 32045.38 32487.37 970.29 o
-5 12 1 228811.86 220116.91 7568.18 o
-2 12 1 3591.47 3926.22 428.35 o
-13 13 1 530.52 966.03 528.98 o
-10 13 1 3.43 209.18 422.96 o
-7 13 1 218.40 535.61 383.21 o
-4 13 1 3370.65 4325.03 470.29 o
-1 13 1 1658.49 2112.33 366.64 o
-12 14 1 1762.76 2787.14 452.35 o
-9 14 1 4154.35 4820.02 485.58 o
-6 14 1 17521.47 17473.45 968.33 o
-3 14 1 12512.36 11363.80 560.59 o
0 14 1 593.00 1910.97 646.82 o
-14 15 1 26413.98 26566.32 680.48 o
-11 15 1 6.26 522.63 420.00 o
-8 15 1 1293.89 1101.05 426.81 o
-5 15 1 2771.35 2784.47 475.06 o
-2 15 1 12923.02 12628.21 618.15 o
-16 16 1 16214.39 16450.36 833.57 o
-13 16 1 21011.39 21506.28 1269.99 o
-10 16 1 5347.84 5388.39 514.75 o
-7 16 1 67995.16 64196.16 1321.88 o
-4 16 1 6214.33 7279.39 542.83 o
-1 16 1 28519.28 29145.52 721.53 o
-15 17 1 14698.30 14873.05 729.82 o
-12 17 1 7995.11 9285.43 989.57 o
-9 17 1 2379.44 2479.13 519.92 o
-6 17 1 2452.80 3579.09 504.51 o
-3 17 1 19436.69 19540.12 808.29 o
0 17 1 68942.63 73610.77 1629.68 o
-14 18 1 10385.09 11503.11 736.93 o
-11 18 1 2344.25 2563.55 529.25 o
-8 18 1 361.89 621.41 555.80 o
-5 18 1 0.71 3.41 533.11 o
-13 19 1 5311.43 5899.57 704.34 o
-10 19 1 2093.91 2555.65 626.80 o
-7 19 1 23.64 354.53 522.97 o
0 1 2 1296596.00 1242616.00 42073.01 o
-2 2 2 125855.50 153051.00 2210.61 o
-1 3 2 88121.70 90530.77 10228.83 o
-3 4 2 309624.56 323858.19 12199.41 o
0 4 2 5040571.00 5236376.50 165027.42 o
-5 5 2 69778.85 76746.05 2337.45 o
-2 5 2 774.27 654.02 286.03 o
-4 6 2 134368.14 126346.35 4046.26 o
-1 6 2 601375.50 555826.63 17181.14 o
-6 7 2 111645.13 109922.78 2492.06 o
-3 7 2 73808.62 84653.05 6051.61 o
0 7 2 151704.52 146138.77 4650.46 o
-8 8 2 461177.69 476684.16 21594.05 o
-5 8 2 5447.65 5198.55 909.97 o
-2 8 2 221593.88 222880.47 6550.65 o
-7 9 2 1137.10 1369.52 791.31 o
-4 9 2 815070.69 749058.63 63976.78 o
-1 9 2 86253.18 83713.92 2603.88 o
-9 10 2 925179.25 947048.19 34948.32 o
-6 10 2 265313.31 266776.56 25392.53 o
-3 10 2 49135.50 47464.77 3151.48 o
0 10 2 3002.14 3150.60 689.68 o
-11 11 2 12472.09 13417.85 818.92 o
-8 11 2 175762.70 181317.31 3844.54 o
-5 11 2 14261.52 15236.08 695.71 o
-2 11 2 133859.02 131656.42 10440.70 o
-10 12 2 17705.55 17594.69 883.57 o
-7 12 2 215812.28 210103.78 14788.00 o
-4 12 2 49954.09 47362.21 1742.66 o
-1 12 2 97106.26 98767.73 4978.44 o
-12 13 2 3232.45 3948.06 519.60 o
-9 13 2 107.64 100.44 549.15 o
-6 13 2 4948.38 4243.24 667.39 o
-3 13 2 196982.84 193977.56 5876.79 o
0 13 2 269135.06 253701.56 5059.02 o
-14 14 2 240925.38 252295.11 3583.77 o
-11 14 2 50331.44 52013.75 1791.13 o
-8 14 2 23827.24 24232.48 1014.44 o
-5 14 2 995008.56 966412.81 67744.49 o
-2 14 2 8909.92 8673.71 807.89 o
-13 15 2 532.14 231.22 764.10 o
-10 15 2 9289.66 9657.38 804.11 o
-7 15 2 4981.51 4573.56 700.64 o
-4 15 2 39805.73 38628.23 1281.04 o
-1 15 2 61554.56 54486.31 1706.77 o
-15 16 2 9138.52 8835.82 661.28 o
-12 16 2 12482.13 13668.76 961.51 o
-9 16 2 58331.13 57659.84 1759.32 o
-6 16 2 29170.83 29403.46 1081.92 o
-3 16 2 63881.69 67975.81 2094.42 o
0 16 2 4247.72 4482.78 1003.14 o
-14 17 2 17973.28 18752.87 1161.37 o
-11 17 2 28610.20 31028.07 1230.78 o
-8 17 2 15753.83 14733.39 1797.68 o
-5 17 2 61439.63 59917.66 5418.90 o
-2 17 2 62077.49 60781.29 1705.68 o
-13 18 2 308678.94 317385.78 12056.33 o
-10 18 2 86046.55 87624.30 1933.31 o
-7 18 2 16463.24 16223.49 1041.95 o
-4 18 2 1.00 575.24 752.99 o
-12 19 2 10697.54 12737.18 1047.78 o
-9 19 2 117548.19 127793.12 2306.90 o
-6 19 2 5053.13 5175.62 919.18 o
0 0 3 40019.17 51329.41 1784.09 o
-1 2 3 27191.90 25161.11 625.19 o
-3 3 3 16005.86 15657.90 648.09 o
0 3 3 132913.48 143082.28 3529.58 o
-2 4 3 464.99 693.43 313.38 o
-4 5 3 10906.69 14137.38 378.37 o
-1 5 3 166940.86 160833.78 6065.22 o
-6 6 3 61.88 918.20 310.36 o
-3 6 3 633.86 508.92 297.71 o
0 6 3 513040.63 521806.03 9144.37 o
-5 7 3 25022.51 23884.41 747.06 o
-2 7 3 1639.31 7987.54 4545.19 o
-7 8 3 5366.90 5096.42 336.85 o
-4 8 3 35924.55 33118.99 1178.76 o
-1 8 3 61243.66 64682.95 3905.98 o
-9 9 3 168828.06 179092.80 4076.34 o
-6 9 3 20.79 -4.12 393.64 o
-3 9 3 16122.48 14902.00 841.40 o
0 9 3 13534.48 13527.70 879.85 o
-8 10 3 42733.96 44377.86 1575.11 o
-5 10 3 16499.63 17346.56 1108.53 o
-2 10 3 63814.71 64175.97 2155.76 o
-10 11 3 21146.56 22474.79 655.34 o
-7 11 3 6203.81 6188.10 598.87 o
-4 11 3 16034.31 15728.94 782.02 o
-1 11 3 2842.56 2659.40 559.61 o
-12 12 3 14173.69 15670.64 1609.53 o
-9 12 3 31231.96 33173.46 1079.99 o
-6 12 3 9521.66 9521.68 656.04 o
-3 12 3 81.56 715.61 503.52 o
0 12 3 793.36 799.03 846.03 o
-11 13 3 1297.20 1608.60 663.62 o
-8 13 3 4535.05 5415.37 1050.41 o
-5 13 3 100405.31 98677.45 2594.26 o
-2 13 3 16816.01 16259.14 819.98 o
-13 14 3 174.18 212.20 494.20 o
-10 14 3 11.68 206.78 660.20 o
-7 14 3 6560.77 6436.00 704.42 o
-4 14 3 53748.46 54247.04 3120.92 o
-1 14 3 3702.57 4071.08 692.63 o
-15 15 3 9462.71 8847.77 922.58 o
-12 15 3 28373.84 28906.41 1240.55 o
-9 15 3 183.97 1180.96 822.45 o
-6 15 3 271.88 872.59 662.16 o
-3 15 3 1906.49 1472.95 625.95 o
0 15 3 13887.96 14596.88 1224.25 o
-14 16 3 17951.64 18338.64 1531.16 o
-11 16 3 47683.22 51454.42 2334.59 o
-8 16 3 30263.64 31508.04 1133.65 o
-5 16 3 78626.91 79928.48 1896.05 o
-2 16 3 7808.61 7729.38 770.15 o
-16 17 3 178.70 182.21 591.40 o
-13 17 3 12264.43 14111.50 1882.98 o
-10 17 3 4211.47 5934.00 816.60 o
-7 17 3 7407.07 7170.18 797.45 o
-4 17 3 18648.77 19161.62 1672.59 o
-1 17 3 25486.99 25052.60 1155.79 o
-15 18 3 43235.35 47962.64 1787.82 o
-12 18 3 4664.76 5165.58 870.38 o
-9 18 3 196.37 818.33 759.82 o
-6 18 3 2913.74 3721.47 806.89 o
-3 18 3 5186.71 5275.52 914.00 o
-11 19 3 78.87 285.09 764.05 o
-8 19 3 284.73 1013.88 724.83 o
-1 1 4 163727.91 162380.44 7222.11 o
0 2 4 355383.53 347702.28 5659.39 o
-2 3 4 372681.09 381016.78 4339.34 o
-4 4 4 1571394.50 1645509.13 45654.51 o
-1 4 4 451632.16 448713.38 14002.22 o
-3 5 4 58175.63 64410.02 2155.94 o
0 5 4 2248584.50 2130092.00 20573.50 o
-5 6 4 93737.95 93751.05 2010.42 o
-2 6 4 34644.70 33939.17 1925.81 o
-7 7 4 55.68 1512.72 1543.05 o
-4 7 4 239913.67 218232.83 13762.04 o
-1 7 4 2367.18 2396.95 360.12 o
-6 8 4 160890.91 155156.13 9976.84 o
-3 8 4 350943.16 352949.56 16744.70 o
0 8 4 434644.22 457791.91 1724.76 o
-8 9 4 446146.53 455457.00 7046.04 o
-5 9 4 6401.40 6299.23 493.82 o
-2 9 4 133808.27 124176.87 5394.53 o
-10 10 4 818245.63 831748.13 21628.68 o
-7 10 4 104877.56 98942.00 2951.52 o
-4 10 4 50456.59 44699.76 1698.19 o
-1 10 4 349443.63 341665.34 5015.56 o
-9 11 4 2852.49 2637.29 568.30 o
-6 11 4 178503.25 172681.88 6216.08 o
-3 11 4 70648.30 65895.60 3605.86 o
0 11 4 29820.29 28554.15 1433.22 o
-11 12 4 101734.09 102632.65 1944.98 o
-8 12 4 16898.41 16661.53 807.97 o
-5 12 4 49462.17 45764.97 2569.39 o
-2 12 4 2592.85 2603.23 575.95 o
-13 13 4 288.48 1275.69 689.61 o
-10 13 4 67944.69 67398.10 2149.99 o
-7 13 4 12794.59 13176.26 1193.26 o
-4 13 4 699432.44 674758.13 25266.58 o
-1 13 4 59688.50 57410.58 1844.87 o
-12 14 4 32634.87 32845.48 1313.33 o
-9 14 4 371885.94 371556.78 22728.91 o
-6 14 4 210542.20 205564.16 3502.04 o
-3 14 4 17027.41 16350.97 853.29 o
0 14 4 10364.64 9460.53 1113.93 o
-14 15 4 8873.93 10229.09 731.96 o
-11 15 4 38626.13 40285.83 3088.39 o
-8 15 4 6917.41 8286.00 1113.44 o
-5 15 4 197865.98 193968.13 6979.28 o
-2 15 4 62491.79 62077.68 2734.76 o
-16 16 4 58823.16 62193.38 1752.05 o
-13 16 4 9664.40 9708.60 1082.37 o
-10 16 4 425.74 1613.49 759.81 o
-7 16 4 18217.70 20280.69 1586.45 o
-4 16 4 23035.62 22632.83 998.56 o
-1 16 4 57725.60 56706.96 1495.86 o
-15 17 4 38405.10 39805.07 1535.78 o
-12 17 4 18678.15 19562.12 1030.18 o
-9 17 4 21939.61 21707.30 1571.37 o
-6 17 4 60162.85 61646.06 1611.22 o
-3 17 4 11.67 422.33 690.65 o
-14 18 4 266832.72 288549.94 6050.12 o
-11 18 4 26722.90 25533.93 1275.21 o
-8 18 4 4980.14 4503.54 811.94 o
-5 18 4 124431.58 127124.53 3382.89 o
-13 19 4 74992.96 77870.98 2012.74 o
-10 19 4 2601.80 3963.42 1230.13 o
-7 19 4 2120.54 2141.20 784.57 o
0 1 5 99140.77 109411.08 6341.13 o
-2 2 5 59805.32 70062.90 8035.93 o
-1 3 5 73613.56 74941.43 2082.03 o
-3 4 5 167746.44 164814.45 2407.75 o
0 4 5 104230.76 97860.40 3506.08 o
-5 5 5 359127.13 345342.97 5399.94 o
-2 5 5 8865.67 8479.46 402.82 o
-4 6 5 21505.62 20078.35 741.46 o
-1 6 5 241083.05 237077.83 15077.70 o
-6 7 5 22733.93 23783.13 666.98 o
-3 7 5 10595.20 9473.39 467.46 o
0 7 5 373016.50 375120.97 7882.49 o
-8 8 5 9291.56 21642.28 12865.71 o
-5 8 5 4546.95 4560.06 425.74 o
-2 8 5 15503.69 15027.36 762.78 o
-7 9 5 38866.69 41087.59 1395.80 o
-4 9 5 28494.28 28772.00 1348.52 o
-1 9 5 205734.06 197825.23 10982.63 o
-9 10 5 38532.74 38206.82 1118.83 o
-6 10 5 43909.65 42174.27 1913.63 o
-3 10 5 59968.45 60986.29 3212.92 o
0 10 5 312455.84 307710.56 6603.16 o
-11 11 5 30754.21 34254.63 1286.10 o
-8 11 5 9370.91 11883.60 2220.72 o
-5 11 5 32930.32 34074.64 1070.47 o
-2 11 5 7.98 375.97 487.39 o
-10 12 5 58273.29 59272.89 2088.32 o
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-4 12 5 2946.69 3894.65 593.57 o
-1 12 5 5558.42 6962.35 697.77 o
-12 13 5 32.72 757.87 455.24 o
-9 13 5 226093.33 215911.55 14369.27 o
-6 13 5 1675.65 1889.07 604.59 o
-3 13 5 939.69 5257.70 2875.02 o
0 13 5 611.26 846.00 799.00 o
-14 14 5 23.30 139.35 712.61 o
-11 14 5 12681.34 12589.72 879.46 o
-8 14 5 81926.47 84167.52 3167.08 o
-5 14 5 31002.00 31305.16 1621.66 o
-2 14 5 50298.92 47574.76 1631.89 o
-13 15 5 6536.58 6388.89 835.87 o
-10 15 5 37378.86 35852.13 2505.01 o
-7 15 5 5668.23 5607.51 716.55 o
-4 15 5 22859.21 21179.40 961.42 o
-1 15 5 8152.60 7698.54 831.51 o
-15 16 5 27829.58 26797.61 891.46 o
-12 16 5 34084.57 35457.14 2416.29 o
-9 16 5 2774.75 2981.49 681.41 o
-6 16 5 13564.39 13456.26 988.87 o
-3 16 5 54.27 166.55 628.77 o
0 16 5 4008.19 4325.88 1144.16 o
-14 17 5 6311.72 5328.45 1285.63 o
-11 17 5 24766.77 26012.20 1257.52 o
-8 17 5 7661.99 8086.96 832.76 o
-5 17 5 153857.19 154215.19 4781.92 o
-2 17 5 33351.49 32400.38 1295.19 o
-13 18 5 1435.63 1963.77 916.72 o
-10 18 5 1937.83 1889.96 785.20 o
-7 18 5 807.88 1488.58 765.10 o
-4 18 5 84906.38 86316.55 6247.35 o
-12 19 5 5318.35 4686.75 930.09 o
-9 19 5 214.12 567.18 779.48 o
0 0 6 1431524.00 1564067.38 16763.14 o
-1 2 6 93311.29 96649.14 5635.39 o
-3 3 6 365050.34 390116.44 12588.77 o
0 3 6 121640.61 120622.48 3969.15 o
-2 4 6 6698.84 6932.45 667.57 o
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