#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/91/2209191.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_2209191_Fobs loop_ _publ_author_name 'Wang, Shu-Xia' 'Zhu, Miao-Li' _publ_section_title ; Tris(ethylenediammonium) penta-\m~2~-oxo-decaoxodi-\m~5~-phosphato-pentamolybdate(VI) trihydrate ; _journal_coeditor_code HB2054 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1395 _journal_page_last m1396 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.611 _cell_angle_beta 80.228 _cell_angle_gamma 67.198 _cell_length_a 9.0141 _cell_length_b 10.6991 _cell_length_c 17.5428 _exptl_crystal_F_000 1124.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file hb2054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ab5194p in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 297.10 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 0 0 1180.85 1417.06 36.10 o 2 0 0 20528.47 19799.51 496.30 o 3 0 0 3039.80 2844.96 72.32 o 4 0 0 1476.09 1681.63 43.65 o 5 0 0 2.31 26.78 12.10 o 6 0 0 195.52 152.91 14.95 o 7 0 0 1731.11 1820.05 85.68 o 8 0 0 1351.05 1430.10 69.90 o 9 0 0 551.35 581.14 34.18 o -9 1 0 860.68 993.24 52.73 o -8 1 0 1463.84 1582.91 77.04 o -7 1 0 974.09 1007.31 50.61 o -6 1 0 494.31 505.36 15.41 o -5 1 0 268.19 235.19 27.77 o -4 1 0 1296.19 1315.70 34.76 o -3 1 0 4246.52 4354.04 110.28 o -2 1 0 1086.99 1195.02 30.59 o -1 1 0 532.41 612.38 15.87 o 0 1 0 2455.27 2846.73 86.36 o 1 1 0 88270.24 83894.72 3793.41 o 2 1 0 36694.25 37822.26 1306.23 o 3 1 0 5718.31 5751.69 181.87 o 4 1 0 2222.21 2112.52 68.44 o 5 1 0 8373.82 8441.73 267.27 o 6 1 0 3437.72 3178.32 187.61 o 7 1 0 64.04 44.83 7.12 o 8 1 0 3436.82 3447.74 158.25 o 9 1 0 5137.06 5150.89 233.22 o 10 1 0 946.86 1028.25 54.87 o -9 2 0 1218.97 1413.61 71.29 o -8 2 0 2252.44 2301.15 108.56 o -7 2 0 4938.66 4928.56 152.10 o -6 2 0 178.20 210.38 7.87 o -5 2 0 1704.57 1761.70 46.39 o -4 2 0 1350.04 1445.50 38.19 o -3 2 0 255.79 295.86 30.62 o -1 2 0 3200.96 3143.72 79.67 o 0 2 0 10536.72 11042.40 332.37 o 2 2 0 406.44 417.35 14.27 o 3 2 0 12035.32 10992.49 346.39 o 4 2 0 813.64 567.53 34.61 o 5 2 0 16388.62 16497.71 519.56 o 6 2 0 4901.87 4971.70 159.34 o 7 2 0 663.60 664.82 35.63 o 8 2 0 2853.28 2694.77 125.19 o 9 2 0 1372.22 1278.77 64.19 o 10 2 0 1299.60 1388.17 70.59 o -8 3 0 419.63 395.68 17.03 o -7 3 0 1880.75 1966.65 63.78 o -6 3 0 1597.23 1704.68 54.95 o -5 3 0 0.64 6.55 2.85 o -4 3 0 1776.43 1820.15 47.60 o -3 3 0 189.15 141.70 5.39 o -2 3 0 5480.27 5757.09 145.22 o -1 3 0 372.19 459.64 12.39 o 0 3 0 24399.15 25914.75 644.35 o 1 3 0 30484.17 31716.79 1810.84 o 2 3 0 18777.69 19136.35 837.16 o 3 3 0 227.74 207.26 12.11 o 4 3 0 71.50 79.00 7.12 o 5 3 0 47.03 41.99 5.69 o 6 3 0 6014.37 6053.74 270.05 o 7 3 0 81.76 87.54 9.96 o 8 3 0 1946.86 1771.17 84.99 o 9 3 0 1700.93 1629.20 79.93 o 10 3 0 1181.76 1153.42 59.88 o -8 4 0 713.41 660.32 34.90 o -7 4 0 49.04 40.61 5.27 o -6 4 0 6229.03 6732.06 206.61 o -5 4 0 827.85 828.04 28.71 o -4 4 0 1786.16 1740.97 55.78 o -3 4 0 552.20 556.55 19.63 o -2 4 0 1733.99 1691.47 44.06 o -1 4 0 3276.38 3337.68 84.94 o 0 4 0 701.48 815.32 21.65 o 1 4 0 5146.83 4517.54 137.13 o 2 4 0 11031.17 10866.29 476.68 o 3 4 0 5136.56 5642.66 249.46 o 4 4 0 585.57 478.36 24.24 o 5 4 0 122.59 150.19 11.39 o 6 4 0 7196.49 7342.22 326.47 o 7 4 0 328.22 320.42 20.65 o 8 4 0 5638.94 5300.77 238.75 o 9 4 0 1080.89 962.38 50.61 o 10 4 0 150.04 121.70 14.23 o -7 5 0 2329.17 2301.65 103.55 o -6 5 0 203.68 219.63 11.32 o -5 5 0 6935.17 7294.44 223.50 o -4 5 0 5542.19 5690.74 174.63 o -3 5 0 4767.78 4924.23 151.18 o -2 5 0 69.64 128.26 29.89 o -1 5 0 1584.18 1648.65 52.03 o 0 5 0 103.42 120.02 6.76 o 1 5 0 3160.56 3296.69 101.11 o 2 5 0 3438.48 3531.93 108.07 o 3 5 0 16569.14 17741.69 777.37 o 4 5 0 511.33 587.20 29.93 o 5 5 0 9034.65 9319.01 411.48 o 6 5 0 3861.91 3780.70 170.87 o 7 5 0 792.48 716.29 38.49 o 8 5 0 332.54 289.78 19.94 o 9 5 0 5627.05 5269.20 239.22 o 10 5 0 620.56 501.42 31.34 o -6 6 0 7927.16 8500.22 360.24 o -5 6 0 25.21 31.93 4.76 o -4 6 0 14.29 56.21 7.83 o -3 6 0 1793.13 1797.91 57.78 o -2 6 0 1214.48 1048.47 57.44 o -1 6 0 5874.10 5822.07 213.69 o 0 6 0 1172.73 1129.88 36.57 o 1 6 0 259.94 303.83 9.48 o 2 6 0 8062.19 8725.92 264.58 o 3 6 0 786.10 822.19 27.17 o 4 6 0 15098.09 15080.28 662.61 o 5 6 0 50.57 49.10 6.40 o 6 6 0 16442.55 17063.73 750.33 o 7 6 0 3191.61 3198.89 146.80 o 8 6 0 1507.17 1322.15 65.64 o 9 6 0 29.35 22.77 7.12 o 10 6 0 1552.16 1551.37 78.46 o -5 7 0 5131.18 5392.76 231.72 o -4 7 0 875.32 879.48 31.49 o -3 7 0 8424.13 8464.87 258.61 o -2 7 0 781.59 734.93 25.95 o -1 7 0 300.10 272.69 11.58 o 0 7 0 15841.81 16265.15 491.76 o 1 7 0 88.59 117.95 6.78 o 2 7 0 158.61 158.98 8.01 o 3 7 0 14216.63 14894.46 449.54 o 4 7 0 239.24 252.44 23.14 o 5 7 0 132.80 205.70 14.24 o 6 7 0 1573.05 1669.78 79.24 o 7 7 0 410.95 410.18 25.64 o 8 7 0 2124.55 1996.31 95.71 o 9 7 0 1325.92 1178.77 61.33 o 10 7 0 232.74 234.18 19.93 o -5 8 0 3843.87 3954.83 173.19 o -4 8 0 2595.52 2703.04 120.75 o -3 8 0 6575.95 6514.93 277.75 o -2 8 0 5227.84 5283.95 163.18 o -1 8 0 10730.57 10730.96 326.35 o 0 8 0 8653.46 8663.29 263.98 o 1 8 0 798.35 791.33 27.20 o 2 8 0 9416.83 8895.74 576.96 o 3 8 0 1738.50 1677.97 53.70 o 4 8 0 207.48 227.43 10.53 o 5 8 0 224.71 227.80 15.66 o 6 8 0 6671.93 6833.00 304.89 o 7 8 0 14.77 16.37 6.40 o 8 8 0 239.28 254.84 19.93 o 9 8 0 2115.79 2079.08 100.67 o 10 8 0 52.15 66.89 12.10 o -4 9 0 1289.05 1430.15 69.15 o -3 9 0 1059.90 1066.99 53.46 o -2 9 0 1591.78 1415.50 66.35 o -1 9 0 678.82 676.39 24.93 o 0 9 0 4681.88 4619.73 142.99 o 1 9 0 236.54 236.29 11.32 o 2 9 0 9254.41 9339.18 284.27 o 3 9 0 7975.47 8245.95 250.90 o 4 9 0 7252.41 7406.59 329.05 o 5 9 0 2750.43 2670.12 123.03 o 6 9 0 253.98 237.06 17.09 o 7 9 0 4395.07 4389.33 199.32 o 8 9 0 926.75 900.06 49.17 o 9 9 0 358.34 334.62 24.92 o -2 10 0 164.47 150.18 14.95 o -1 10 0 35.43 45.54 9.25 o 0 10 0 798.23 774.51 39.90 o 1 10 0 495.79 501.57 29.20 o 2 10 0 3498.17 3444.73 107.99 o 3 10 0 1855.45 1872.00 60.52 o 4 10 0 847.61 861.58 44.18 o 5 10 0 9596.52 9580.85 425.43 o 6 10 0 220.84 210.70 16.37 o 7 10 0 528.61 477.87 29.20 o 8 10 0 103.95 130.94 19.93 o 9 10 0 739.51 735.85 43.45 o -1 11 0 258.46 249.14 19.93 o 0 11 0 11.08 3.56 7.12 o 1 11 0 418.00 391.62 24.21 o 2 11 0 893.31 936.63 33.48 o 3 11 0 1406.52 1388.64 67.76 o 4 11 0 114.00 116.72 12.10 o 5 11 0 42.07 54.08 9.25 o 6 11 0 3029.29 2989.48 138.71 o 7 11 0 256.05 251.28 19.93 o 8 11 0 3369.85 3335.52 155.19 o 1 12 0 1.29 4.27 7.12 o 2 12 0 790.23 796.48 42.03 o 4 12 0 89.03 106.75 12.10 o 5 12 0 955.41 934.22 49.17 o 6 12 0 82.12 78.99 11.39 o -6 -12 1 466.47 434.35 27.77 o -5 -12 1 212.21 200.72 17.08 o -2 -12 1 127.06 143.76 14.95 o -7 -11 1 6612.45 6990.34 314.12 o -6 -11 1 268.36 288.30 20.64 o -5 -11 1 946.20 976.33 50.60 o -4 -11 1 562.41 559.80 31.34 o -3 -11 1 1079.80 1051.41 52.75 o -2 -11 1 992.36 1011.33 49.89 o -1 -11 1 554.05 527.02 30.62 o 0 -11 1 5507.94 5487.85 236.11 o 1 -11 1 1388.85 1412.54 68.45 o -8 -10 1 3.62 5.69 7.83 o -7 -10 1 18.50 23.48 7.83 o -6 -10 1 9869.52 10273.79 455.71 o -5 -10 1 2260.55 2173.07 102.15 o -4 -10 1 4994.48 4867.71 218.94 o -3 -10 1 478.01 438.71 17.60 o -2 -10 1 5356.45 5488.94 169.50 o -1 -10 1 292.34 274.09 18.51 o 0 -10 1 1472.39 1415.94 66.34 o 1 -10 1 3189.65 3216.38 141.62 o 2 -10 1 3826.58 3822.22 167.49 o -9 -9 1 695.53 675.27 39.89 o -8 -9 1 50.58 53.37 10.67 o -7 -9 1 4257.40 4041.72 184.20 o -6 -9 1 74.86 88.24 9.96 o -5 -9 1 2255.40 2474.53 114.33 o -4 -9 1 17503.99 17697.50 777.90 o -3 -9 1 5011.38 5047.10 155.31 o -2 -9 1 710.31 671.29 24.17 o -1 -9 1 5315.99 5528.40 170.11 o 0 -9 1 32.01 28.04 4.53 o 1 -9 1 1044.65 1007.99 49.19 o 2 -9 1 759.65 708.18 37.05 o 3 -9 1 895.60 815.17 42.75 o -9 -8 1 2793.18 2620.84 125.07 o -8 -8 1 92.82 75.44 11.39 o -7 -8 1 117.02 106.04 12.10 o -6 -8 1 4335.95 4403.14 198.74 o -5 -8 1 161.23 184.35 14.24 o -4 -8 1 2502.51 2616.58 82.10 o -3 -8 1 8076.69 8444.07 256.94 o -2 -8 1 512.55 491.52 18.38 o -1 -8 1 4096.12 4183.03 129.31 o 0 -8 1 57.77 80.45 13.52 o 1 -8 1 892.54 901.30 59.16 o 2 -8 1 11618.37 11733.74 492.57 o 3 -8 1 1988.21 1781.36 81.39 o 4 -8 1 389.85 377.36 24.21 o 5 -8 1 477.17 551.14 32.75 o -10 -7 1 2.16 47.67 10.67 o -9 -7 1 120.70 122.41 14.23 o -8 -7 1 2588.83 2534.64 119.37 o -7 -7 1 167.55 128.12 13.52 o -6 -7 1 1312.40 1577.48 74.91 o -5 -7 1 3759.47 3817.45 172.18 o -4 -7 1 5220.84 5799.36 377.74 o -3 -7 1 884.97 848.87 28.46 o -2 -7 1 779.24 759.40 25.93 o -1 -7 1 11484.20 11354.07 344.16 o 0 -7 1 60.49 60.24 5.03 o 1 -7 1 5008.49 5134.97 157.78 o 2 -7 1 1585.26 1490.10 48.69 o 3 -7 1 6468.56 6473.62 198.69 o 4 -7 1 3530.22 3629.51 158.21 o 5 -7 1 8.84 14.94 7.12 o -10 -6 1 176.25 171.53 17.08 o -9 -6 1 68.49 71.87 10.67 o -8 -6 1 604.65 559.89 32.77 o -7 -6 1 426.29 388.12 24.21 o -6 -6 1 0.63 17.79 6.40 o -5 -6 1 12740.33 13382.04 589.25 o -4 -6 1 12306.66 12756.92 561.45 o -3 -6 1 145.72 138.10 9.97 o -2 -6 1 202.41 283.36 15.66 o -1 -6 1 713.74 765.62 21.10 o 0 -6 1 15244.55 15656.71 473.24 o 1 -6 1 2648.64 2632.15 116.74 o 2 -6 1 11722.23 11590.61 351.27 o 3 -6 1 3.05 11.44 3.02 o 4 -6 1 2.24 5.34 3.52 o 5 -6 1 1358.55 1300.90 61.34 o 6 -6 1 8.11 2.13 5.69 o -10 -5 1 2600.25 2556.95 122.17 o -9 -5 1 64.20 50.53 9.25 o -8 -5 1 265.40 211.43 16.37 o -7 -5 1 8004.98 7982.26 355.80 o -6 -5 1 37.30 34.16 7.12 o -5 -5 1 494.08 568.23 28.85 o -4 -5 1 3927.68 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45633.28 1145.76 o 2 0 1 3465.73 3755.73 94.80 o 3 0 1 93.17 144.41 5.13 o 4 0 1 1023.62 1090.53 28.80 o 5 0 1 269.89 273.06 13.89 o 6 0 1 15187.74 14820.63 384.70 o 7 0 1 12119.28 12369.57 391.52 o 8 0 1 1107.27 1189.36 42.42 o 9 0 1 574.61 548.41 32.05 o -9 1 1 3426.49 3562.44 165.25 o -8 1 1 224.05 229.92 17.80 o -7 1 1 5417.12 5651.15 253.77 o -6 1 1 224.65 256.28 17.09 o -5 1 1 764.43 714.36 24.35 o -4 1 1 37.94 57.62 3.55 o -3 1 1 1642.04 1327.37 34.71 o -2 1 1 43951.11 42581.93 2316.50 o -1 1 1 794.83 818.01 25.54 o 0 1 1 31093.01 28656.48 1254.80 o 1 1 1 12658.24 13575.64 427.18 o 2 1 1 16543.91 15923.50 607.43 o 3 1 1 64.80 81.85 4.26 o 4 1 1 2335.75 2575.84 217.07 o 5 1 1 3514.41 3760.86 120.43 o 6 1 1 888.67 789.75 28.24 o 7 1 1 564.43 503.34 19.65 o 8 1 1 7918.21 8056.89 257.20 o 9 1 1 2468.61 2364.20 111.46 o 10 1 1 4088.51 4281.55 196.18 o -9 2 1 1006.47 1034.03 54.87 o -8 2 1 1779.18 1958.93 94.20 o -7 2 1 3678.33 3779.94 171.91 o -6 2 1 3310.96 3403.20 105.97 o -5 2 1 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