#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217680.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_2217680_Fobs loop_ _publ_author_name 'Mensinger, Zachary L.' 'Zakharov, Lev N.' 'Johnson, Darren W.' _publ_section_title ; Triammonium hexahydroxidooctadecaoxidohexamolybdogallate(III) heptahydrate ; _journal_coeditor_code WM2161 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i8 _journal_page_last i9 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.212 _cell_angle_gamma 90.000 _cell_length_a 22.7642 _cell_length_b 10.9651 _cell_length_c 11.7599 _exptl_crystal_F_000 2336.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file wm2161Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa100 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 985.57 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 10.22 -3.18 2.12 o 2 0 0 242740.58 162471.09 3258.84 o 3 0 0 16.55 -14.70 9.80 o 4 0 0 88273.10 68351.51 1521.99 o 5 0 0 10.73 86.12 45.47 o 6 0 0 36041.03 27126.30 515.30 o 7 0 0 192.27 -65.69 43.79 o 8 0 0 17280.21 13649.87 309.11 o 9 0 0 0.19 111.59 38.97 o 10 0 0 12777.31 10676.97 684.55 o 11 0 0 43.60 305.40 53.19 o 12 0 0 245164.02 252878.13 5312.98 o 14 0 0 354425.97 361779.84 8220.05 o 16 0 0 81301.80 82077.52 1483.14 o 17 0 0 4.27 103.93 57.96 o 18 0 0 12930.08 14560.79 393.93 o 19 0 0 515.22 638.58 123.92 o 20 0 0 143.37 154.90 83.94 o 21 0 0 1085.43 1007.33 162.89 o 22 0 0 12205.87 14239.57 589.61 o 23 0 0 71.97 190.87 82.95 o 24 0 0 4.79 8.99 56.96 o 25 0 0 881.60 1141.24 185.88 o 26 0 0 43710.94 47133.77 1412.06 o 27 0 0 1263.89 1602.94 229.85 o 28 0 0 22452.13 25234.28 931.38 o 1 1 0 7.30 -19.04 12.69 o 2 1 0 284.27 309.13 18.32 o 3 1 0 10.75 -28.67 19.11 o 4 1 0 97.23 -20.02 13.34 o 5 1 0 69.96 48.74 12.18 o 6 1 0 14597.99 12193.34 281.14 o 7 1 0 382.32 356.67 29.21 o 8 1 0 20395.42 19260.83 399.84 o 9 1 0 17.54 11.62 13.94 o 10 1 0 692.39 757.15 109.77 o 11 1 0 289.31 278.24 39.69 o 12 1 0 23275.78 22092.48 340.02 o 13 1 0 898.75 855.44 59.84 o 14 1 0 45127.96 45012.62 707.22 o 15 1 0 1067.75 1059.20 67.61 o 16 1 0 17078.05 16750.22 293.17 o 17 1 0 116.06 82.10 35.77 o 18 1 0 4516.45 4768.01 163.73 o 19 1 0 486.59 535.25 69.45 o 20 1 0 40875.11 41603.01 700.91 o 21 1 0 516.39 660.25 101.04 o 22 1 0 20820.67 21030.31 534.79 o 23 1 0 43.02 138.69 56.19 o 24 1 0 3389.54 3612.82 251.83 o 25 1 0 161.07 313.50 77.64 o 26 1 0 31087.18 32676.70 768.09 o 27 1 0 157.83 680.00 148.90 o 28 1 0 14515.68 15089.84 464.89 o 0 2 0 36424.62 29608.55 625.33 o 1 2 0 0.27 -14.44 9.62 o 2 2 0 120408.30 124032.61 1530.99 o 3 2 0 6.29 165.52 60.46 o 4 2 0 307.28 160.39 37.50 o 5 2 0 63.68 184.66 42.58 o 6 2 0 971343.25 993449.25 12815.04 o 7 2 0 49.70 219.85 60.96 o 8 2 0 218918.23 195971.91 6820.77 o 9 2 0 8.87 68.58 30.06 o 10 2 0 2864.09 2451.09 84.09 o 11 2 0 25.15 76.45 19.02 o 12 2 0 31638.52 31420.93 836.36 o 13 2 0 531.07 649.13 64.32 o 14 2 0 6678.44 5779.63 213.28 o 15 2 0 403.55 478.08 103.03 o 16 2 0 30055.26 28077.27 638.07 o 17 2 0 21.79 32.24 28.76 o 18 2 0 17723.20 16826.75 408.88 o 19 2 0 582.70 830.45 145.90 o 20 2 0 130017.29 127999.88 2288.50 o 21 2 0 706.63 922.39 162.89 o 22 2 0 19889.80 18688.48 494.64 o 23 2 0 11.45 -26.85 36.02 o 24 2 0 7257.97 7709.20 299.30 o 25 2 0 477.88 536.44 99.13 o 26 2 0 193.18 221.00 82.05 o 27 2 0 845.73 963.91 131.68 o 28 2 0 15.38 8.82 57.03 o 1 3 0 72.38 3.53 10.06 o 2 3 0 17482.42 17860.35 185.16 o 3 3 0 43.17 -27.94 18.63 o 4 3 0 5300.32 5055.96 102.54 o 5 3 0 1518.04 1353.76 60.63 o 6 3 0 32341.26 34117.95 414.92 o 7 3 0 519.81 452.28 23.84 o 8 3 0 159.62 200.97 25.20 o 9 3 0 282.95 249.97 27.88 o 10 3 0 0.18 -29.84 19.89 o 11 3 0 0.40 0.75 18.90 o 12 3 0 11215.61 10577.82 233.37 o 13 3 0 485.47 329.40 47.15 o 14 3 0 46216.58 46264.70 940.69 o 15 3 0 469.78 324.68 53.63 o 16 3 0 4794.74 4374.22 197.65 o 17 3 0 114.50 55.83 32.85 o 18 3 0 17341.29 16824.84 368.30 o 19 3 0 545.92 555.75 76.09 o 20 3 0 27781.94 27725.50 537.13 o 21 3 0 453.88 447.80 73.18 o 22 3 0 5313.19 5534.39 452.70 o 23 3 0 17.25 49.44 48.80 o 24 3 0 674.52 856.37 122.80 o 25 3 0 28.23 58.37 54.73 o 26 3 0 12207.47 12933.84 429.99 o 27 3 0 129.11 368.68 92.17 o 0 4 0 370228.44 343760.56 11604.81 o 1 4 0 28.18 300.60 36.04 o 2 4 0 71182.65 69673.13 653.89 o 3 4 0 32.07 61.99 12.56 o 4 4 0 23748.26 21839.31 402.93 o 5 4 0 65.41 120.56 20.48 o 6 4 0 8864.17 8856.38 139.08 o 7 4 0 97.11 3.36 15.74 o 8 4 0 45858.66 44922.22 1234.26 o 9 4 0 137.01 200.90 21.49 o 10 4 0 21581.39 24190.18 292.76 o 11 4 0 174.70 97.24 27.01 o 12 4 0 176475.28 183294.80 2113.63 o 13 4 0 793.32 941.41 92.81 o 14 4 0 192508.94 201411.50 3624.58 o 15 4 0 5.84 42.82 28.26 o 16 4 0 2197.85 2342.08 112.59 o 17 4 0 4.84 34.95 35.57 o 18 4 0 12876.41 12596.25 304.98 o 19 4 0 321.57 250.42 57.35 o 20 4 0 34.93 147.59 57.64 o 21 4 0 379.10 358.29 66.34 o 22 4 0 2740.02 2869.14 327.78 o 23 4 0 135.95 92.90 60.70 o 24 4 0 546.09 604.44 107.01 o 25 4 0 422.13 234.53 78.68 o 26 4 0 26279.29 27974.59 716.84 o 27 4 0 885.57 947.65 139.89 o 1 5 0 70.40 139.79 14.50 o 2 5 0 1583.68 1455.75 35.86 o 3 5 0 3.06 -20.55 13.70 o 4 5 0 348.61 402.16 40.26 o 5 5 0 176.13 172.18 19.70 o 6 5 0 430.98 574.30 52.65 o 7 5 0 331.42 327.28 24.04 o 8 5 0 53329.02 55507.53 978.77 o 9 5 0 85.80 14.99 30.98 o 10 5 0 0.78 -24.76 19.33 o 11 5 0 481.48 392.91 40.99 o 12 5 0 54005.78 55864.14 812.57 o 13 5 0 1088.45 913.56 63.14 o 14 5 0 1075.89 1176.62 113.63 o 15 5 0 121.97 111.15 33.56 o 16 5 0 9.45 68.84 33.46 o 17 5 0 32.12 9.09 25.44 o 18 5 0 606.01 638.31 77.95 o 19 5 0 81.86 60.39 37.69 o 20 5 0 18467.69 17937.04 406.14 o 21 5 0 302.27 270.41 67.69 o 22 5 0 18460.04 15722.16 468.49 o 23 5 0 83.14 68.44 76.45 o 24 5 0 1407.68 1451.17 164.59 o 25 5 0 97.78 -30.24 55.88 o 26 5 0 20263.09 20907.27 609.41 o 0 6 0 18130.73 19091.66 637.55 o 1 6 0 71.39 107.07 16.86 o 2 6 0 47733.82 46631.98 479.97 o 3 6 0 198.21 212.57 21.37 o 4 6 0 2054.95 1808.52 67.51 o 5 6 0 75.82 287.17 89.44 o 6 6 0 247838.33 246632.77 2709.30 o 7 6 0 661.84 1400.07 122.92 o 8 6 0 197470.78 204801.59 3408.86 o 9 6 0 37.90 62.15 36.97 o 10 6 0 3574.49 3474.82 154.15 o 11 6 0 64.79 89.07 26.18 o 12 6 0 4865.85 5244.68 134.91 o 13 6 0 63.94 35.50 21.47 o 14 6 0 13439.33 13666.45 257.53 o 15 6 0 187.63 176.84 37.36 o 16 6 0 16818.95 17396.22 626.26 o 17 6 0 62.76 80.18 36.03 o 18 6 0 8893.69 9234.57 261.79 o 19 6 0 791.06 670.53 127.44 o 20 6 0 77982.71 80887.71 1268.91 o 21 6 0 238.11 245.63 58.81 o 22 6 0 15267.72 14558.29 459.65 o 23 6 0 12.16 -21.97 49.22 o 24 6 0 1517.38 1305.45 159.44 o 25 6 0 96.18 -0.52 61.99 o 1 7 0 371.07 369.22 37.99 o 2 7 0 6230.92 6084.34 110.52 o 3 7 0 297.95 303.89 28.01 o 4 7 0 8110.51 8265.77 152.49 o 5 7 0 4.90 -12.81 16.88 o 6 7 0 20936.64 20236.15 719.02 o 7 7 0 1109.48 799.30 92.94 o 8 7 0 3729.35 3682.64 157.90 o 9 7 0 6.36 -22.22 22.09 o 10 7 0 130.37 265.03 54.50 o 11 7 0 175.95 88.49 37.93 o 12 7 0 103.65 244.89 50.79 o 13 7 0 162.14 199.76 48.47 o 14 7 0 33683.20 32659.01 486.77 o 15 7 0 50.05 45.55 42.55 o 16 7 0 6356.77 6325.46 171.09 o 17 7 0 34.11 48.57 35.94 o 18 7 0 26386.75 27801.75 544.97 o 19 7 0 543.87 637.27 85.18 o 20 7 0 13555.57 12989.43 341.38 o 21 7 0 67.44 63.45 54.26 o 22 7 0 177.46 290.29 78.00 o 23 7 0 28.60 6.71 56.20 o 24 7 0 12.87 47.53 62.46 o 0 8 0 188741.50 190801.81 6043.49 o 1 8 0 596.36 721.22 68.85 o 2 8 0 40169.54 40354.73 523.91 o 3 8 0 462.22 389.61 46.18 o 4 8 0 14131.41 13605.27 274.64 o 5 8 0 25.35 72.15 24.95 o 6 8 0 9831.17 10044.33 360.76 o 7 8 0 70.19 64.85 32.12 o 8 8 0 23087.14 22412.70 767.99 o 9 8 0 238.47 195.50 57.46 o 10 8 0 4244.11 3984.98 177.35 o 11 8 0 46.47 25.93 35.26 o 12 8 0 43503.84 42876.77 879.64 o 13 8 0 723.71 660.48 61.85 o 14 8 0 81614.33 84418.07 1482.38 o 15 8 0 166.19 159.34 58.27 o 16 8 0 7219.81 7405.67 191.39 o 17 8 0 229.37 187.49 42.38 o 18 8 0 362.26 341.69 61.46 o 19 8 0 216.68 185.72 52.55 o 20 8 0 419.69 342.03 80.41 o 21 8 0 238.37 191.87 67.84 o 22 8 0 3032.60 3066.73 210.46 o 23 8 0 20.26 60.96 60.74 o 1 9 0 53.65 45.73 30.68 o 2 9 0 46813.77 45115.96 867.95 o 3 9 0 295.73 324.44 67.46 o 4 9 0 32.17 111.93 46.97 o 5 9 0 72.39 44.99 44.97 o 6 9 0 584.45 636.93 150.90 o 7 9 0 96.13 155.70 43.74 o 8 9 0 15523.77 15077.26 654.57 o 9 9 0 7.82 -15.22 25.42 o 10 9 0 19.42 68.26 38.88 o 11 9 0 0.24 -2.18 35.55 o 12 9 0 27891.15 27038.94 703.53 o 13 9 0 736.24 844.50 209.86 o 14 9 0 2246.71 2185.78 104.86 o 15 9 0 2.78 -16.04 27.27 o 16 9 0 5182.99 4918.47 198.55 o 17 9 0 3.07 -16.52 29.58 o 18 9 0 595.45 577.30 78.36 o 19 9 0 0.31 86.96 51.13 o 20 9 0 8349.46 8607.72 335.62 o 21 9 0 23.33 24.56 53.48 o 0 10 0 30.96 90.94 47.97 o 1 10 0 34.59 61.36 29.17 o 2 10 0 2208.91 2325.30 158.40 o 3 10 0 251.57 276.82 77.95 o 4 10 0 3249.87 3345.78 219.85 o 5 10 0 390.42 264.82 82.95 o 6 10 0 71914.62 75615.89 1926.72 o 7 10 0 427.01 500.67 102.93 o 8 10 0 51349.91 51701.74 1404.07 o 9 10 0 43.61 50.60 37.97 o 10 10 0 458.39 557.71 81.88 o 11 10 0 87.56 71.95 41.62 o 12 10 0 519.75 462.48 79.81 o 13 10 0 1.08 4.00 44.97 o 14 10 0 22.83 23.49 37.10 o 15 10 0 17.03 29.61 31.43 o 16 10 0 133.69 176.94 49.84 o 17 10 0 21.17 55.68 37.82 o 18 10 0 2809.64 2750.78 137.70 o 19 10 0 642.41 607.08 102.00 o 20 10 0 25370.77 25582.05 930.38 o 1 11 0 53.69 34.25 51.97 o 2 11 0 4962.26 4758.85 278.82 o 3 11 0 16.76 -26.98 37.97 o 4 11 0 21330.78 21528.73 728.52 o 5 11 0 10.62 61.96 48.97 o 6 11 0 10915.91 11279.53 478.68 o 7 11 0 133.22 130.91 63.96 o 8 11 0 7312.81 7180.24 360.76 o 9 11 0 1.72 24.98 42.97 o 10 11 0 3299.55 3357.77 238.84 o 11 11 0 40.41 48.97 42.97 o 12 11 0 342.47 367.76 98.93 o 13 11 0 6.53 -14.99 39.97 o 14 11 0 3365.07 3390.60 149.14 o 15 11 0 19.01 -9.51 35.72 o 16 11 0 2265.58 2203.85 136.11 o 17 11 0 22.36 -20.61 39.01 o 0 12 0 41009.66 42150.07 1212.20 o 1 12 0 357.08 501.15 78.79 o 2 12 0 11679.73 11385.46 478.68 o 3 12 0 231.20 173.88 69.95 o 4 12 0 1171.58 1433.05 175.88 o 5 12 0 49.85 78.95 53.96 o 6 12 0 3700.51 3566.64 251.83 o 7 12 0 15.66 64.96 47.97 o 8 12 0 3392.30 3354.78 245.84 o 9 12 0 8.46 58.96 52.96 o 10 12 0 455.23 321.79 83.94 o 11 12 0 45.22 56.96 55.96 o 12 12 0 8347.27 7984.71 413.73 o 13 12 0 558.38 744.51 148.90 o 14 12 0 25477.42 24474.79 871.42 o 1 13 0 9.08 64.96 56.96 o 2 13 0 13644.11 14360.48 590.61 o 3 13 0 3.18 9.99 38.97 o 4 13 0 381.52 365.76 100.93 o 5 13 0 161.23 102.93 64.96 o 6 13 0 6.18 46.97 47.97 o 7 13 0 106.66 163.89 73.95 o 8 13 0 3813.20 3378.76 259.83 o 9 13 0 26.25 2.00 46.97 o 10 13 0 3523.19 3215.87 260.83 o -28 1 1 8350.62 9219.45 346.25 o -27 1 1 1.43 132.68 63.10 o -26 1 1 13064.24 15092.35 796.47 o -25 1 1 70.98 113.52 72.95 o -24 1 1 9945.46 9596.33 269.38 o -23 1 1 16.76 14.80 37.57 o -22 1 1 4666.93 5290.86 381.05 o -21 1 1 5.65 194.68 45.29 o -20 1 1 34227.92 36333.47 738.39 o -19 1 1 66.78 135.25 39.38 o -18 1 1 6677.93 6194.95 181.74 o -17 1 1 4.94 35.81 23.98 o -16 1 1 4704.19 4783.45 133.58 o -15 1 1 19.81 72.80 29.98 o -14 1 1 115944.76 116535.21 1430.16 o -13 1 1 337.97 482.08 48.38 o -12 1 1 908.08 705.28 53.13 o -11 1 1 57.79 99.43 52.64 o -10 1 1 5658.08 5527.51 107.76 o -9 1 1 73.90 75.75 16.48 o -8 1 1 11792.35 9628.24 203.83 o -7 1 1 81.35 59.55 28.24 o -6 1 1 47096.04 40034.08 384.77 o -5 1 1 421.34 255.35 16.99 o -4 1 1 45457.31 43364.64 405.92 o -3 1 1 7.41 8.70 4.63 o -2 1 1 33960.64 30271.18 568.96 o -1 1 1 0.67 152.77 13.43 o 0 1 1 275910.19 235958.13 3002.17 o 1 1 1 1.86 7.56 8.10 o 2 1 1 293.90 147.90 19.99 o 3 1 1 155.61 20.36 24.65 o 4 1 1 8878.88 9950.92 159.54 o 5 1 1 10.10 -5.97 14.47 o 6 1 1 73487.52 69266.13 1159.19 o 7 1 1 135.19 243.41 29.02 o 9 1 1 337.73 209.76 36.10 o 10 1 1 12224.64 10925.28 257.57 o 11 1 1 3.82 3.64 31.18 o 12 1 1 20427.81 17879.61 412.27 o 13 1 1 1.63 104.45 36.97 o 14 1 1 75183.51 74557.93 1484.52 o 15 1 1 164.95 130.72 45.67 o 16 1 1 1227.86 1400.29 119.42 o 17 1 1 1.49 -5.04 26.82 o 18 1 1 583.90 577.25 83.73 o 19 1 1 4.11 49.98 41.62 o 20 1 1 27499.53 28960.83 662.12 o 21 1 1 0.20 19.86 40.33 o 22 1 1 42.10 57.30 58.96 o 23 1 1 39.36 -26.18 40.26 o 24 1 1 626.29 918.57 120.93 o 25 1 1 1.43 2.28 50.47 o 26 1 1 16090.72 17352.94 498.11 o 27 1 1 0.94 79.49 77.95 o 28 1 1 2503.15 2911.93 199.97 o -28 2 1 78.59 111.07 67.16 o -27 2 1 29.27 50.55 61.32 o -26 2 1 998.77 1162.39 197.37 o -25 2 1 10.82 -52.67 35.12 o -24 2 1 670.61 653.58 85.83 o -23 2 1 1.77 19.93 39.47 o -22 2 1 1202.32 1302.65 112.23 o -21 2 1 33.53 55.59 44.81 o -20 2 1 43.21 107.79 37.99 o -19 2 1 13.05 -27.25 26.50 o -18 2 1 184.29 234.42 52.36 o -17 2 1 19.50 24.58 23.25 o -16 2 1 25.37 104.98 32.89 o -15 2 1 1.94 -25.80 17.20 o -14 2 1 1027.81 1106.92 63.54 o -13 2 1 23.40 29.00 18.08 o -12 2 1 3030.49 2721.17 87.17 o -11 2 1 20.08 -18.48 12.32 o -10 2 1 330.73 335.15 63.10 o -9 2 1 580.39 462.58 31.37 o -8 2 1 4792.93 5434.52 95.43 o -7 2 1 0.35 -18.24 12.16 o -6 2 1 11660.71 12593.44 157.03 o -5 2 1 0.08 13.85 7.90 o -4 2 1 2713.07 1943.18 43.99 o -3 2 1 19.71 -13.23 8.82 o -2 2 1 31.09 117.40 11.66 o -1 2 1 46.23 -11.60 7.73 o 0 2 1 2476.34 3295.62 54.23 o 1 2 1 60.61 33.83 13.99 o 2 2 1 1136.45 958.43 94.44 o 3 2 1 92.85 73.07 12.94 o 4 2 1 11451.39 11960.57 262.33 o 5 2 1 14.77 30.79 8.58 o 6 2 1 16098.54 20942.42 283.84 o 7 2 1 136.23 45.86 28.85 o 8 2 1 59543.25 59616.25 2005.17 o 9 2 1 143.00 95.34 24.97 o 10 2 1 1059.70 1108.86 109.39 o 11 2 1 53.03 17.69 29.37 o 12 2 1 1250.19 1307.09 149.58 o 13 2 1 3.89 -26.57 17.71 o 14 2 1 355.99 363.48 51.97 o 15 2 1 0.00 -6.66 32.98 o 16 2 1 73.61 65.33 37.09 o 17 2 1 25.33 27.68 32.41 o 18 2 1 24.20 62.36 43.96 o 19 2 1 10.22 4.48 40.33 o 20 2 1 372.60 386.12 80.85 o 21 2 1 2.47 69.66 56.17 o 22 2 1 6846.24 6398.49 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