#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/14/2211415.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_2211415_Fobs loop_ _publ_author_name 'Liu, Bo' 'Zhou, Shi' 'Li, Chuan-Bi' 'Zhang, Hong-Gang' _publ_section_title ; Bis(guanidinium) hexahydroxooctadecaoxodisodiohexamolybdonickelate decahydrate ; _journal_coeditor_code HB2182 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3185 _journal_page_last m3187 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.918 _cell_angle_gamma 90.000 _cell_length_a 25.2247 _cell_length_b 11.6583 _cell_length_c 13.7668 _exptl_crystal_F_000 2656.00 _reflns_d_resolution_high 0.8104 _[local]_cod_data_source_file hb2182Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' g3 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 751.42 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 64613.57 53780.27 1004.57 o 10 0 0 131851.69 127492.51 2273.60 o 14 0 0 88889.00 96258.16 1280.21 o 16 0 0 300545.63 268746.78 4827.65 o 18 0 0 929.99 1254.38 194.52 o 20 0 0 34875.09 34979.95 939.28 o 22 0 0 22946.61 23586.66 750.76 o 24 0 0 122670.16 117695.47 2450.80 o 26 0 0 28671.84 27590.27 887.99 o 28 0 0 3134.33 3502.66 333.08 o 9 1 0 88283.48 90686.00 1079.88 o 11 1 0 9216.07 8681.89 150.41 o 13 1 0 3902.63 3339.25 91.29 o 15 1 0 7409.26 7523.49 179.40 o 17 1 0 10844.61 11805.17 324.05 o 19 1 0 543.64 721.20 123.28 o 21 1 0 632.28 717.94 124.01 o 23 1 0 0.79 123.12 108.51 o 25 1 0 3317.43 3383.15 279.12 o 27 1 0 1348.05 1076.55 160.08 o 4 2 0 86607.10 99317.18 872.74 o 6 2 0 2326.48 3041.40 63.33 o 8 2 0 88025.52 86528.59 797.48 o 10 2 0 25277.30 26761.20 309.68 o 12 2 0 21557.13 20139.79 396.53 o 14 2 0 2598.37 2133.52 94.96 o 16 2 0 75471.25 79724.48 1146.06 o 18 2 0 565.54 506.46 115.71 o 20 2 0 26589.73 26504.88 556.01 o 22 2 0 3125.19 2972.84 340.41 o 24 2 0 33245.91 33406.09 833.03 o 26 2 0 4872.50 4557.89 255.40 o 7 3 0 6369.24 6968.47 106.43 o 9 3 0 2691.67 2901.09 132.56 o 11 3 0 5331.95 5715.09 129.84 o 13 3 0 12158.23 14727.37 382.70 o 15 3 0 0.58 -43.13 57.35 o 17 3 0 7550.63 7194.18 315.36 o 19 3 0 3052.25 3741.25 205.78 o 21 3 0 4082.91 4483.80 425.68 o 23 3 0 549.98 716.42 134.19 o 25 3 0 4531.49 4470.32 248.37 o 27 3 0 2248.57 2394.12 481.63 o 0 4 0 37601.20 31215.40 974.26 o 2 4 0 59880.83 65187.90 558.27 o 4 4 0 33542.73 29106.75 267.36 o 6 4 0 12420.93 13016.27 152.03 o 8 4 0 2578.93 2500.73 73.93 o 10 4 0 34450.17 33950.61 334.13 o 12 4 0 34904.39 37168.36 423.73 o 14 4 0 25899.54 24285.35 326.35 o 16 4 0 10661.77 12121.23 224.79 o 18 4 0 3415.72 3064.62 173.27 o 20 4 0 4731.47 5340.93 238.87 o 22 4 0 8748.55 8585.09 311.62 o 24 4 0 10174.86 10517.22 357.46 o 26 4 0 1191.76 1474.86 505.61 o 1 5 0 4508.19 5471.41 79.69 o 3 5 0 19151.29 16775.98 175.27 o 5 5 0 19867.82 18965.44 199.79 o 7 5 0 15193.13 15315.67 180.34 o 9 5 0 18839.27 19366.98 221.85 o 11 5 0 41466.22 44123.13 423.71 o 13 5 0 1161.38 1614.64 74.82 o 15 5 0 7524.93 7154.35 171.93 o 17 5 0 2152.49 1927.58 111.24 o 19 5 0 14447.38 15646.68 329.13 o 21 5 0 1199.04 1304.90 149.36 o 23 5 0 3808.54 3519.21 223.28 o 25 5 0 8336.70 8054.81 321.01 o 0 6 0 17112.12 18812.21 428.34 o 2 6 0 2559.36 3305.26 68.26 o 4 6 0 53198.90 52344.35 457.97 o 6 6 0 21972.95 22193.33 235.99 o 8 6 0 3444.93 4001.50 95.41 o 10 6 0 2318.35 2400.22 85.17 o 12 6 0 8695.27 9071.49 155.01 o 14 6 0 1782.80 1456.82 92.43 o 16 6 0 111.39 114.44 69.61 o 18 6 0 11295.55 10649.49 265.02 o 20 6 0 14650.71 14543.38 325.96 o 22 6 0 12.11 106.54 102.33 o 24 6 0 65.67 167.60 113.30 o 1 7 0 44775.74 42763.72 439.97 o 3 7 0 101678.88 101035.24 829.41 o 5 7 0 38879.90 39059.15 369.90 o 7 7 0 70861.16 71774.31 626.78 o 9 7 0 61204.88 60416.53 551.46 o 11 7 0 41680.59 42890.18 428.51 o 13 7 0 32213.39 32396.96 444.90 o 15 7 0 12975.63 13603.83 247.06 o 17 7 0 48582.96 48854.96 581.60 o 19 7 0 42567.14 42990.13 629.84 o 21 7 0 9048.53 8845.99 264.00 o 23 7 0 15943.26 15595.06 582.56 o 0 8 0 91587.26 92829.28 1241.01 o 2 8 0 62722.12 63385.19 628.76 o 4 8 0 28643.99 29833.26 345.29 o 6 8 0 88223.84 86743.77 835.03 o 8 8 0 74773.06 75250.51 666.72 o 10 8 0 46062.96 44766.54 445.97 o 12 8 0 8357.98 8659.93 164.93 o 14 8 0 19475.76 20529.15 311.82 o 16 8 0 39423.10 39435.04 569.94 o 18 8 0 21362.34 21940.75 676.38 o 20 8 0 12215.42 12350.63 366.72 o 22 8 0 14855.64 14460.29 623.52 o 1 9 0 21510.88 22059.16 288.17 o 3 9 0 38376.01 38599.49 519.21 o 5 9 0 38714.93 38848.17 538.21 o 7 9 0 70153.38 70922.98 853.79 o 9 9 0 4460.23 4880.11 171.89 o 11 9 0 6277.05 6521.17 197.12 o 13 9 0 26512.08 27249.36 620.25 o 15 9 0 29622.52 29146.37 594.81 o 17 9 0 5467.01 5670.67 261.40 o 19 9 0 15790.47 15552.79 613.53 o 21 9 0 10637.92 11332.01 546.92 o 0 10 0 2860.65 2703.27 253.14 o 2 10 0 411.59 430.81 112.58 o 4 10 0 5831.52 6107.27 252.19 o 6 10 0 730.51 892.66 148.89 o 8 10 0 8992.54 9417.16 233.54 o 10 10 0 444.72 630.11 91.86 o 12 10 0 618.36 532.50 95.59 o 14 10 0 189.65 171.39 122.44 o 16 10 0 11742.77 12057.51 448.99 o 18 10 0 1078.61 1312.16 168.11 o 20 10 0 161.74 -49.96 178.53 o 1 11 0 609.30 520.66 122.67 o 3 11 0 43.52 57.36 95.86 o 5 11 0 2096.92 2269.42 174.52 o 7 11 0 2446.62 2658.41 186.47 o 9 11 0 27.54 57.82 103.69 o 11 11 0 723.67 793.21 134.92 o 13 11 0 1176.62 1244.38 235.82 o 15 11 0 4438.77 4608.48 383.04 o 17 11 0 1003.00 1077.84 247.81 o 0 12 0 11575.72 11545.85 516.27 o 2 12 0 5295.76 6181.69 600.54 o 4 12 0 5701.58 5282.92 378.04 o 6 12 0 5750.63 5803.70 265.12 o 8 12 0 10172.78 9984.37 665.49 o 10 12 0 6277.41 6463.86 516.61 o 12 12 0 1603.99 1694.04 265.13 o 14 12 0 967.93 840.69 229.82 o 1 13 0 1154.72 1471.34 356.06 o 3 13 0 1434.35 1329.82 187.19 o 5 13 0 2423.77 2590.07 218.17 o 7 13 0 453.81 480.58 130.96 o 9 13 0 899.58 930.61 153.93 o 11 13 0 11.15 -31.14 114.23 o 0 14 0 13997.71 13413.76 612.87 o 2 14 0 2200.50 2355.43 334.41 o 4 14 0 44160.76 44557.50 880.56 o 6 14 0 1631.86 1863.83 193.36 o -27 1 1 4955.36 5313.02 392.03 o -25 1 1 52650.90 51124.13 923.68 o -23 1 1 20475.70 20473.63 491.76 o -21 1 1 18064.26 18336.19 444.18 o -19 1 1 862.74 1073.37 169.54 o -17 1 1 87430.18 88554.98 1276.26 o -15 1 1 19641.29 20127.31 270.43 o -13 1 1 47530.19 47569.75 702.58 o -11 1 1 29.02 132.54 46.43 o -9 1 1 41452.20 36578.15 441.63 o -7 1 1 101157.48 102878.59 1058.86 o -5 1 1 101440.49 100787.63 1017.95 o 1 1 1 120428.59 103945.06 2378.85 o 3 1 1 46647.91 45589.86 487.42 o 5 1 1 739.57 887.40 62.54 o 7 1 1 158430.92 152898.91 1563.87 o 9 1 1 72327.72 71298.75 789.55 o 11 1 1 33391.23 33238.45 433.05 o 13 1 1 13893.54 14207.46 250.91 o 15 1 1 83042.20 83180.81 813.63 o 17 1 1 15895.83 16648.80 527.60 o 19 1 1 24886.98 25539.46 541.19 o 21 1 1 2009.18 2088.00 175.43 o 23 1 1 18471.49 17904.55 466.49 o 25 1 1 6659.32 6709.65 294.09 o 27 1 1 5372.50 5547.23 288.74 o -28 2 1 1525.22 2156.20 289.45 o -26 2 1 8184.21 8210.38 427.01 o -24 2 1 22896.40 22306.29 528.56 o -22 2 1 9513.26 8994.43 307.63 o -20 2 1 108.78 79.44 100.03 o -18 2 1 25156.99 25039.26 413.84 o -16 2 1 111474.71 106108.45 1282.22 o -14 2 1 42490.33 46463.88 500.04 o -12 2 1 3800.90 4243.44 110.38 o -8 2 1 136456.00 125060.30 1281.32 o -6 2 1 189395.36 171919.91 1487.19 o -4 2 1 3994.31 3133.00 64.39 o -2 2 1 108716.83 101644.30 2286.91 o 2 2 1 72363.80 79446.31 706.68 o 4 2 1 13353.62 12484.37 139.37 o 6 2 1 54086.83 53016.68 509.58 o 8 2 1 361419.91 308194.50 3670.30 o 10 2 1 92083.40 94028.34 885.62 o 12 2 1 29.09 -31.67 51.69 o 14 2 1 22460.07 21803.52 344.67 o 16 2 1 114327.50 117819.53 1309.58 o 18 2 1 13969.37 13061.12 358.53 o 20 2 1 1038.65 925.27 138.72 o 22 2 1 7495.88 7226.80 301.44 o 24 2 1 46660.52 45746.35 1185.43 o 26 2 1 5169.38 4994.43 270.61 o -27 3 1 2532.00 2471.47 200.64 o -25 3 1 2960.83 2862.38 205.19 o -23 3 1 2669.34 2841.17 197.30 o -21 3 1 1438.46 1572.15 188.19 o -19 3 1 834.97 909.26 110.79 o -17 3 1 3516.57 3449.19 186.89 o -15 3 1 14975.36 15967.90 245.11 o -13 3 1 258.51 427.92 123.46 o -11 3 1 25487.53 27918.91 279.75 o -9 3 1 2169.91 2394.47 64.67 o -7 3 1 65491.66 65053.09 541.41 o -3 3 1 30426.61 32537.26 280.58 o -1 3 1 20906.11 20538.33 209.46 o 1 3 1 103393.30 103704.95 924.53 o 3 3 1 1426.59 1288.24 64.65 o 5 3 1 32874.20 31753.16 291.12 o 7 3 1 24538.24 24690.66 247.48 o 9 3 1 200444.63 197151.78 1741.61 o 11 3 1 14423.57 16052.24 233.23 o 13 3 1 5441.53 6614.78 320.81 o 15 3 1 5450.23 6253.83 181.05 o 17 3 1 21170.55 21687.77 586.22 o 19 3 1 6614.62 7070.17 273.33 o 21 3 1 1221.11 1282.90 151.60 o 23 3 1 2584.24 2827.72 203.88 o 25 3 1 24393.16 23747.16 576.89 o -26 4 1 857.91 990.99 151.38 o -24 4 1 1708.28 1734.04 168.46 o -22 4 1 6461.59 6553.46 271.64 o -20 4 1 7358.77 7496.69 229.17 o -18 4 1 6415.01 5882.47 199.68 o -16 4 1 9672.20 10470.51 204.25 o -14 4 1 7953.18 8197.95 168.88 o -12 4 1 7435.25 7462.97 168.34 o -10 4 1 1236.19 1354.04 61.93 o -8 4 1 12347.71 11469.98 145.84 o -6 4 1 27.56 192.79 71.43 o -4 4 1 3212.60 3449.43 64.90 o -2 4 1 1399.83 1703.80 49.77 o 0 4 1 44916.87 51246.43 467.13 o 2 4 1 11137.77 12569.34 134.61 o 4 4 1 13207.97 11691.63 137.34 o 6 4 1 3948.16 3206.49 74.95 o 8 4 1 92234.40 93085.65 774.12 o 10 4 1 540.81 814.08 169.72 o 12 4 1 33833.09 36242.53 423.14 o 14 4 1 460.91 1096.87 182.22 o 16 4 1 40747.05 40117.45 837.03 o 18 4 1 2940.73 3047.77 196.22 o 20 4 1 8984.68 9757.54 323.58 o 22 4 1 2176.94 2284.20 195.52 o 24 4 1 6726.44 7463.57 304.87 o 26 4 1 2863.12 3315.74 232.60 o -27 5 1 2586.45 2484.17 201.91 o -25 5 1 1679.18 1875.71 177.24 o -23 5 1 4597.08 4641.97 201.14 o -21 5 1 1742.90 1779.38 132.97 o -19 5 1 6342.97 6990.27 215.50 o -17 5 1 5798.13 5813.85 162.35 o -15 5 1 14519.21 14489.25 243.16 o -13 5 1 20093.98 20568.20 244.64 o -11 5 1 13032.98 13650.98 181.27 o -9 5 1 11055.02 11742.94 157.20 o -7 5 1 24589.39 26664.18 266.13 o -5 5 1 19699.49 17351.97 186.60 o -3 5 1 1777.30 1593.17 66.44 o -1 5 1 1506.84 1133.15 57.42 o 1 5 1 77582.67 72770.05 599.65 o 3 5 1 105507.70 107237.88 860.14 o 5 5 1 31247.42 34127.20 320.13 o 7 5 1 8314.43 8089.72 126.10 o 9 5 1 105652.13 105461.73 880.05 o 11 5 1 62516.47 62700.25 571.35 o 13 5 1 6817.54 6820.03 172.81 o 15 5 1 3375.31 3922.74 139.92 o 17 5 1 25231.89 26991.30 492.97 o 19 5 1 25214.48 25224.03 539.79 o 21 5 1 5498.30 5409.50 378.04 o 23 5 1 763.64 645.42 131.34 o 25 5 1 20136.35 20297.70 529.07 o -26 6 1 2607.79 2438.31 202.21 o -24 6 1 20304.22 19511.79 408.52 o -22 6 1 38826.25 37952.08 596.80 o -20 6 1 1823.29 2084.02 135.60 o -18 6 1 440.19 666.40 96.35 o -16 6 1 36484.49 36404.05 453.04 o -14 6 1 58011.76 58119.87 743.18 o -12 6 1 4395.10 4723.27 111.81 o -10 6 1 6524.64 6837.21 125.29 o -8 6 1 126942.25 121042.92 989.35 o -6 6 1 171507.28 163514.45 1297.97 o -4 6 1 23360.39 22055.99 225.81 o -2 6 1 329.01 562.78 88.05 o 0 6 1 58316.23 61270.03 515.11 o 2 6 1 192242.27 178920.91 2622.98 o 4 6 1 55927.45 57790.27 501.16 o 8 6 1 45643.53 47060.52 440.94 o 10 6 1 87842.02 87769.88 760.23 o 12 6 1 5007.44 4750.25 120.19 o 14 6 1 15.60 72.92 66.18 o 16 6 1 8626.16 8521.02 199.45 o 18 6 1 52859.05 53536.88 731.59 o 20 6 1 6668.92 6303.93 266.63 o 22 6 1 510.71 426.00 117.91 o 24 6 1 5540.53 6025.08 315.43 o -25 7 1 2249.81 2248.39 375.71 o -23 7 1 7606.71 7754.37 280.99 o -21 7 1 8537.98 8403.03 251.90 o -19 7 1 478.77 608.66 99.93 o -17 7 1 4477.89 4384.79 156.73 o -15 7 1 7584.07 7732.48 183.91 o -13 7 1 30939.96 31268.53 422.18 o -11 7 1 3229.66 3218.99 103.78 o -9 7 1 7219.50 7636.32 134.29 o -7 7 1 33586.41 32685.19 327.89 o -5 7 1 28985.75 30866.39 305.82 o -3 7 1 562.22 641.22 41.91 o -1 7 1 4660.27 4521.63 81.62 o 1 7 1 32070.08 33820.70 317.45 o 3 7 1 31504.73 32665.60 315.09 o 5 7 1 1250.53 1474.79 163.27 o 7 7 1 695.50 794.37 60.21 o 9 7 1 4393.29 4548.59 110.51 o 11 7 1 849.75 1061.98 68.94 o 13 7 1 2554.52 2998.37 105.10 o 15 7 1 535.10 481.59 77.26 o 17 7 1 6600.59 6367.70 182.17 o 19 7 1 320.65 467.71 117.43 o 21 7 1 1230.00 1370.99 254.47 o 23 7 1 1007.26 1006.55 187.19 o -24 8 1 4415.32 4199.48 248.48 o -22 8 1 15993.72 15609.92 769.08 o -20 8 1 12288.74 12743.13 364.42 o -18 8 1 19434.13 19609.86 370.00 o -16 8 1 4906.23 5019.63 174.34 o -14 8 1 31600.06 31036.91 462.13 o -12 8 1 22500.28 22757.50 311.35 o -10 8 1 50937.41 51555.00 555.29 o -8 8 1 46350.63 46823.32 505.63 o -6 8 1 79606.84 78023.09 763.81 o -4 8 1 17175.40 16814.66 233.84 o -2 8 1 73053.06 74045.95 746.15 o 0 8 1 526.20 682.14 54.98 o 2 8 1 38861.58 39715.51 431.13 o 4 8 1 11993.34 12721.66 216.63 o 6 8 1 32919.09 34648.32 405.70 o 8 8 1 5919.73 6197.48 154.61 o 10 8 1 13194.10 13241.46 301.44 o 12 8 1 22174.14 22184.83 323.05 o 14 8 1 23705.23 25427.30 431.69 o 16 8 1 3556.34 4040.56 185.82 o 18 8 1 18677.74 18246.08 379.38 o 20 8 1 3.15 143.22 183.86 o 22 8 1 10985.32 11468.58 563.57 o -21 9 1 1913.72 2264.94 281.78 o -19 9 1 14778.01 15091.81 594.21 o -17 9 1 21886.50 21887.74 504.67 o -15 9 1 640.59 627.52 126.93 o -13 9 1 798.16 790.66 94.75 o -11 9 1 12601.66 13066.82 275.75 o -9 9 1 38548.99 38275.00 533.66 o -7 9 1 7288.76 7442.87 200.56 o -5 9 1 15.61 213.87 146.96 o -3 9 1 4828.10 5107.51 160.46 o -1 9 1 23271.84 23976.08 369.49 o 1 9 1 283.75 219.62 94.89 o 3 9 1 2727.48 3024.95 183.53 o 5 9 1 42945.49 42820.16 568.63 o 7 9 1 32182.14 32339.99 475.16 o 9 9 1 1341.88 1448.71 126.60 o 11 9 1 7191.49 7887.05 216.75 o 13 9 1 7014.45 7549.30 217.35 o 15 9 1 17060.15 16592.23 434.56 o 17 9 1 3.67 140.58 146.22 o 19 9 1 1533.77 1396.27 257.80 o -20 10 1 16579.74 16251.59 646.17 o -18 10 1 38704.82 40576.08 780.60 o -16 10 1 4250.21 4656.70 306.77 o -14 10 1 126.36 72.49 103.76 o -12 10 1 19482.67 19761.60 364.42 o -10 10 1 50780.57 52522.59 698.18 o -8 10 1 4895.60 5609.47 201.08 o -6 10 1 141.81 217.67 83.81 o -4 10 1 6091.25 6457.60 189.77 o -2 10 1 33455.10 34088.61 490.97 o 0 10 1 12197.11 12816.54 338.13 o 2 10 1 369.46 412.77 113.16 o 4 10 1 12584.03 13202.45 360.73 o 6 10 1 52464.61 50312.96 847.88 o 8 10 1 18325.14 18518.17 435.86 o 10 10 1 611.54 646.95 121.02 o 12 10 1 5088.88 5026.71 227.50 o 14 10 1 43239.70 44610.07 810.05 o 16 10 1 22189.95 23379.66 548.48 o 18 10 1 9.96 -13.40 175.20 o -17 11 1 4992.53 5168.81 552.25 o -15 11 1 2448.92 2687.48 257.80 o -13 11 1 1683.40 1548.14 168.26 o -11 11 1 10566.43 11387.67 277.12 o -9 11 1 17410.69 17932.84 446.71 o -7 11 1 1452.56 1334.86 148.92 o 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