#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/55/2215577.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_2215577_Fobs loop_ _publ_author_name 'Pourayoubi, Mehrdad' 'Mahjoub, Ali Reza' _publ_section_title ; 1-(1H-1,3-Benzimidazol-2-yl)guanidinium dihydrogendodecamolybdophosphate--methanol--water (1/2.5/4) ; _journal_coeditor_code LH2487 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2622 _journal_page_last m2623 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.639 _cell_angle_gamma 90.000 _cell_length_a 11.9025 _cell_length_b 18.2497 _cell_length_c 12.7798 _exptl_crystal_F_000 2038.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file lh2487Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 450.35 _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' 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 0 -22 0 1902.24 1878.73 149.44 o 1 -22 0 1955.60 1904.82 147.07 o 2 -22 0 922.93 806.89 81.98 o 1 -21 0 11577.90 12724.10 336.84 o 2 -21 0 536.40 616.45 73.75 o 3 -21 0 21363.00 23284.13 1524.09 o 4 -21 0 2072.79 1830.33 105.51 o 0 -20 0 11267.61 12067.02 308.38 o 1 -20 0 4813.83 4800.56 188.57 o 2 -20 0 1011.45 1023.93 96.07 o 3 -20 0 558.32 644.10 78.28 o 4 -20 0 4916.40 5239.73 396.15 o 5 -20 0 13719.73 13670.72 3207.12 o 6 -20 0 1962.05 1880.70 361.75 o 1 -19 0 344.32 283.17 51.09 o 2 -19 0 6315.10 5731.21 232.47 o 3 -19 0 36301.90 38605.84 811.27 o 4 -19 0 18294.87 18059.33 282.45 o 5 -19 0 578.01 537.92 117.42 o 6 -19 0 2837.83 2685.52 442.40 o 7 -19 0 3440.36 3177.50 1020.02 o 0 -18 0 7890.36 8598.96 251.45 o 1 -18 0 6672.40 7765.66 1172.30 o 2 -18 0 291.59 259.38 35.44 o 3 -18 0 4919.47 4885.05 555.08 o 4 -18 0 206.93 286.18 90.14 o 5 -18 0 7158.77 6702.86 519.50 o 6 -18 0 2091.03 1783.03 623.87 o 7 -18 0 16532.47 18903.00 3765.75 o 8 -18 0 201.73 120.52 52.09 o 1 -17 0 241.27 364.48 40.59 o 2 -17 0 6463.33 6798.32 367.95 o 3 -17 0 9364.49 9400.46 510.96 o 4 -17 0 46.66 28.47 33.55 o 5 -17 0 129.05 76.44 40.86 o 6 -17 0 1020.73 803.18 246.70 o 7 -17 0 2322.61 2258.65 390.22 o 8 -17 0 4130.89 4787.87 933.43 o 9 -17 0 741.17 718.82 160.12 o 0 -16 0 86242.91 86460.98 5141.59 o 1 -16 0 32083.98 34240.01 1930.46 o 2 -16 0 210.21 279.96 36.64 o 3 -16 0 3608.20 3863.24 244.00 o 4 -16 0 226.05 226.61 52.19 o 5 -16 0 7.18 24.70 33.63 o 6 -16 0 21192.17 21490.81 4867.61 o 7 -16 0 32994.29 35506.40 5685.99 o 8 -16 0 996.42 1003.61 83.07 o 9 -16 0 12444.91 12303.73 3600.89 o 1 -15 0 7821.67 9698.52 668.44 o 2 -15 0 6470.84 6791.95 212.03 o 3 -15 0 37238.02 40974.34 1525.96 o 4 -15 0 4709.75 4861.29 633.36 o 5 -15 0 322.97 226.08 45.54 o 6 -15 0 600.98 612.89 96.07 o 7 -15 0 915.87 872.27 143.51 o 8 -15 0 315.37 320.70 69.98 o 9 -15 0 404.64 348.74 60.56 o 10 -15 0 3103.52 2633.98 818.38 o 0 -14 0 862.94 619.82 88.95 o 1 -14 0 18533.96 19306.63 484.73 o 2 -14 0 33604.25 38478.82 2054.88 o 3 -14 0 6048.50 6285.55 216.24 o 4 -14 0 50739.06 60309.90 5346.05 o 5 -14 0 25395.23 26501.04 4184.43 o 6 -14 0 18241.27 20084.23 2439.73 o 7 -14 0 3772.01 3838.41 615.57 o 8 -14 0 277.59 235.58 49.51 o 9 -14 0 1385.55 1282.63 371.24 o 10 -14 0 2754.44 2315.70 387.84 o 1 -13 0 21943.86 23601.23 385.57 o 2 -13 0 1340.80 1590.48 108.75 o 3 -13 0 27934.02 32347.88 1745.92 o 4 -13 0 17233.56 19319.93 1271.74 o 5 -13 0 1097.02 1143.16 177.91 o 6 -13 0 8073.80 8788.15 897.85 o 7 -13 0 1061.59 1083.11 200.44 o 8 -13 0 1456.47 1404.97 189.77 o 9 -13 0 831.46 746.85 116.23 o 10 -13 0 8250.35 7416.82 542.03 o 11 -13 0 4523.22 3972.77 259.75 o 0 -12 0 3138.76 3308.60 87.95 o 1 -12 0 27029.72 30166.80 798.87 o 2 -12 0 6495.87 6495.18 206.80 o 3 -12 0 26287.37 29544.11 1462.47 o 4 -12 0 7203.29 7067.69 622.00 o 5 -12 0 537.76 491.87 35.29 o 6 -12 0 14487.33 16000.00 1832.47 o 7 -12 0 39575.45 43344.09 6775.98 o 8 -12 0 562.30 785.50 65.42 o 9 -12 0 4771.73 4691.63 757.90 o 10 -12 0 856.51 839.00 76.91 o 11 -12 0 261.77 170.79 47.26 o 1 -11 0 38962.54 44496.64 2739.44 o 2 -11 0 49138.77 57028.21 2430.51 o 3 -11 0 9505.82 10797.74 375.21 o 4 -11 0 932.32 971.73 68.01 o 5 -11 0 13387.80 13755.36 621.59 o 6 -11 0 25083.79 26029.01 2405.34 o 7 -11 0 3121.34 3132.37 219.42 o 8 -11 0 36926.19 40049.08 869.39 o 9 -11 0 8111.97 8862.26 2514.46 o 10 -11 0 1698.00 1742.40 100.26 o 11 -11 0 429.75 417.30 65.54 o 12 -11 0 1037.36 1008.15 94.61 o 0 -10 0 6271.74 6186.39 441.22 o 1 -10 0 6658.20 6369.96 215.02 o 2 -10 0 39034.43 42242.61 229.00 o 3 -10 0 30641.88 32388.66 556.97 o 4 -10 0 22380.24 23415.54 1869.06 o 5 -10 0 82130.99 90482.04 5489.30 o 6 -10 0 4046.28 4160.26 166.16 o 7 -10 0 10123.63 11169.37 402.08 o 8 -10 0 2970.15 3243.94 403.26 o 9 -10 0 2815.44 2268.93 93.53 o 10 -10 0 4857.43 4325.54 236.03 o 11 -10 0 20279.33 21241.50 989.18 o 12 -10 0 7393.29 8759.69 804.15 o 1 -9 0 8191.23 8414.42 274.05 o 2 -9 0 54110.61 58159.87 1287.09 o 3 -9 0 40012.35 40227.73 1028.49 o 4 -9 0 2325.51 3039.02 116.22 o 5 -9 0 708.93 375.44 33.40 o 6 -9 0 8468.34 10300.91 515.24 o 7 -9 0 4285.33 4440.88 115.70 o 8 -9 0 36976.00 39262.13 1673.54 o 9 -9 0 4359.83 4278.67 167.24 o 10 -9 0 184.89 110.56 38.14 o 11 -9 0 1913.04 1681.16 95.91 o 12 -9 0 1660.10 1459.06 93.53 o 0 -8 0 23506.72 26558.92 743.66 o 1 -8 0 340.55 506.89 21.95 o 2 -8 0 58422.42 55493.25 2975.54 o 3 -8 0 3029.98 2878.28 54.09 o 4 -8 0 28864.01 31816.56 1833.71 o 5 -8 0 15766.57 18690.61 1908.97 o 6 -8 0 638.52 609.17 44.51 o 7 -8 0 423.17 277.80 49.38 o 8 -8 0 2470.20 2266.53 93.53 o 9 -8 0 10539.48 10689.71 1266.72 o 10 -8 0 3380.57 2853.06 105.32 o 11 -8 0 5922.38 5540.28 156.12 o 12 -8 0 16359.94 15833.27 597.78 o 1 -7 0 68343.15 76306.87 2745.94 o 2 -7 0 33524.22 30773.44 1372.67 o 3 -7 0 12074.70 13749.09 843.09 o 4 -7 0 20428.45 24373.92 2319.14 o 6 -7 0 881.52 1099.57 57.21 o 7 -7 0 26720.72 28604.62 1618.29 o 8 -7 0 46425.85 49532.02 6829.36 o 9 -7 0 27519.49 30773.73 1455.30 o 10 -7 0 2670.27 2592.06 103.63 o 11 -7 0 985.67 946.49 76.19 o 12 -7 0 1457.85 1410.43 90.16 o 13 -7 0 574.95 530.84 77.88 o 1 -6 0 7766.69 9746.04 801.78 o 2 -6 0 45291.99 46968.64 2873.18 o 3 -6 0 863.22 686.75 24.12 o 4 -6 0 23665.89 27991.01 1982.05 o 5 -6 0 1050.26 1129.46 31.56 o 6 -6 0 3315.25 3519.95 148.34 o 7 -6 0 1946.70 1545.27 70.92 o 8 -6 0 13880.38 14019.56 388.27 o 9 -6 0 6123.77 5467.77 181.16 o 10 -6 0 1514.28 1359.24 74.59 o 11 -6 0 2288.76 2056.70 95.56 o 12 -6 0 7702.12 8621.62 207.39 o 13 -6 0 544.29 516.34 73.54 o 1 -5 0 58732.21 55360.38 232.70 o 2 -5 0 34710.93 37740.95 3185.75 o 3 -5 0 1595.99 1748.82 31.66 o 4 -5 0 11516.70 11558.46 230.35 o 5 -5 0 21702.98 23119.87 1214.77 o 6 -5 0 51363.65 47862.88 2209.55 o 7 -5 0 1541.02 1356.49 154.42 o 8 -5 0 28169.63 29221.67 3319.10 o 9 -5 0 948.03 888.15 83.64 o 10 -5 0 9187.30 8414.33 639.16 o 11 -5 0 111.02 95.73 37.71 o 12 -5 0 5841.19 6934.41 702.15 o 13 -5 0 1206.96 1381.79 163.68 o 0 -4 0 112447.23 126630.84 13559.09 o 1 -4 0 51125.88 52752.24 903.78 o 2 -4 0 4950.78 6315.46 534.72 o 5 -4 0 34457.78 34034.34 1444.46 o 6 -4 0 50466.80 46716.21 3111.27 o 7 -4 0 20313.05 19647.09 1709.56 o 8 -4 0 13971.89 11509.57 883.36 o 9 -4 0 824.15 874.49 117.10 o 10 -4 0 6072.38 5897.73 461.42 o 11 -4 0 6172.17 5858.72 314.88 o 12 -4 0 1274.65 1328.44 88.95 o 13 -4 0 843.43 782.80 113.86 o 1 -3 0 2764.29 3084.93 222.81 o 3 -3 0 137248.95 152937.83 5313.73 o 4 -3 0 71660.57 62898.75 2130.65 o 5 -3 0 1759.24 2065.97 499.50 o 6 -3 0 99000.99 88344.80 6579.76 o 7 -3 0 14824.19 14208.20 1753.36 o 8 -3 0 8295.72 7608.71 1003.54 o 9 -3 0 12288.39 11520.80 857.18 o 10 -3 0 37075.93 41207.00 1612.87 o 11 -3 0 1705.61 1467.73 155.58 o 12 -3 0 9988.80 12509.18 1052.03 o 13 -3 0 4664.69 5621.94 256.19 o 0 -2 0 103695.27 103249.26 723.50 o 2 -2 0 83962.80 86379.50 1001.74 o 3 -2 0 127.17 281.09 48.96 o 4 -2 0 45457.61 48837.45 1661.12 o 5 -2 0 5057.05 4656.01 424.82 o 6 -2 0 347.52 382.63 53.28 o 7 -2 0 3668.24 3227.75 155.82 o 8 -2 0 6226.13 5947.54 406.06 o 9 -2 0 1625.37 1490.57 60.25 o 10 -2 0 4116.98 4556.23 862.13 o 11 -2 0 5388.48 5858.28 124.84 o 12 -2 0 6738.12 7588.95 667.15 o 13 -2 0 685.51 450.70 87.77 o 4 -1 0 21643.46 15704.91 2642.61 o 5 -1 0 1421.71 1469.94 128.41 o 6 -1 0 14926.35 16914.99 1785.41 o 7 -1 0 902.32 890.15 113.64 o 8 -1 0 6702.90 7032.14 225.60 o 9 -1 0 882.89 992.51 97.62 o 10 -1 0 8151.04 8462.10 315.51 o 11 -1 0 651.13 921.08 86.50 o 12 -1 0 900.12 621.83 71.16 o 13 -1 0 756.09 757.90 81.73 o 3 0 0 8842.31 9469.00 616.27 o 4 0 0 346.41 570.71 50.65 o 6 0 0 96787.67 110163.30 5577.57 o 7 0 0 43641.90 42074.26 3561.61 o 8 0 0 7759.51 8767.29 234.85 o 10 0 0 61390.76 67405.61 2568.39 o 11 0 0 3039.39 3643.10 199.72 o 12 0 0 43.42 12.01 68.79 o 13 0 0 6222.21 7865.97 409.19 o 5 1 0 1418.20 1702.02 87.50 o 6 1 0 15197.82 15441.46 1309.15 o 7 1 0 998.12 1102.39 47.68 o 8 1 0 6702.28 7036.53 273.60 o 9 1 0 869.16 929.13 47.26 o 10 1 0 8092.11 7786.52 185.90 o 11 1 0 627.18 787.38 74.01 o 12 1 0 861.49 770.05 234.84 o 13 1 0 807.08 793.72 86.60 o 0 2 0 102863.89 110287.36 1031.88 o 2 2 0 84042.20 81758.63 5872.20 o 4 2 0 45507.64 46722.61 873.62 o 5 2 0 4885.76 4897.93 248.13 o 6 2 0 349.58 419.64 32.61 o 7 2 0 3655.13 3155.23 204.01 o 8 2 0 6133.03 6239.97 322.91 o 9 2 0 1577.98 1654.66 115.05 o 10 2 0 4048.06 4890.80 546.78 o 11 2 0 5325.58 5093.73 143.52 o 12 2 0 6746.97 7141.10 571.68 o 13 2 0 738.61 809.75 87.95 o 1 3 0 2801.92 3040.45 430.54 o 2 3 0 5179.64 5093.76 102.48 o 3 3 0 136628.33 151500.33 1907.19 o 5 3 0 1638.24 1662.50 76.67 o 6 3 0 98733.21 101161.06 8123.36 o 7 3 0 14740.70 17472.25 1566.79 o 8 3 0 8284.41 9111.52 432.91 o 9 3 0 12121.78 13911.59 876.50 o 10 3 0 37017.38 41251.39 2220.31 o 11 3 0 1735.18 1733.99 257.38 o 12 3 0 10018.85 10407.97 695.03 o 13 3 0 4654.15 5153.17 357.01 o 0 4 0 111994.18 118672.83 699.78 o 1 4 0 51349.06 56112.80 4138.60 o 2 4 0 4893.43 5112.83 663.01 o 3 4 0 29.29 212.53 48.49 o 5 4 0 34454.94 34345.96 1138.62 o 6 4 0 50280.39 48709.73 1826.54 o 7 4 0 20184.38 20616.63 2559.53 o 8 4 0 14148.07 13408.79 455.45 o 9 4 0 803.08 997.58 141.14 o 10 4 0 6115.91 6644.90 178.63 o 11 4 0 6312.21 6387.48 418.68 o 12 4 0 1307.62 1632.76 309.56 o 13 4 0 822.85 771.08 74.51 o 1 5 0 58839.52 63005.16 4030.89 o 2 5 0 34301.45 41605.02 3618.68 o 3 5 0 1562.34 1821.30 84.67 o 4 5 0 11398.28 11304.80 1079.32 o 5 5 0 22017.63 23914.81 1065.09 o 6 5 0 51745.39 52749.78 440.07 o 7 5 0 1461.30 1386.39 111.49 o 8 5 0 27820.20 28935.98 781.62 o 9 5 0 938.79 878.79 79.79 o 10 5 0 9241.16 10148.87 228.05 o 11 5 0 120.37 151.18 62.86 o 12 5 0 5861.63 6112.99 722.31 o 13 5 0 1181.01 1331.88 187.40 o 2 6 0 45531.34 48832.63 464.94 o 3 6 0 896.37 996.18 167.24 o 4 6 0 23808.35 24292.76 1801.63 o 5 6 0 1044.10 1203.87 86.86 o 6 6 0 3306.49 3225.07 380.73 o 7 6 0 2014.40 1576.36 467.31 o 8 6 0 14140.37 16300.14 1266.72 o 9 6 0 6269.23 6315.31 459.01 o 10 6 0 1597.87 1590.08 95.21 o 11 6 0 2315.10 2373.25 158.93 o 12 6 0 7824.89 8638.36 1264.34 o 13 6 0 521.82 450.86 68.82 o 1 7 0 68290.31 75261.53 5334.77 o 2 7 0 33995.84 29592.44 4259.16 o 3 7 0 12402.10 12543.70 1330.76 o 4 7 0 20378.20 20555.47 2642.55 o 5 7 0 39976.24 39662.91 3179.84 o 6 7 0 908.28 967.90 94.89 o 7 7 0 26588.12 28872.66 2559.53 o 8 7 0 46071.35 49349.41 4590.07 o 9 7 0 27434.41 27842.90 1414.97 o 10 7 0 2618.68 2303.28 105.71 o 11 7 0 974.58 873.46 80.36 o 12 7 0 1444.26 1514.23 205.19 o 13 7 0 593.76 563.99 92.51 o 1 8 0 285.76 533.52 38.47 o 2 8 0 57939.94 58720.33 3045.91 o 3 8 0 3034.29 2997.29 230.10 o 4 8 0 28752.47 30251.01 5059.75 o 5 8 0 15669.37 14940.11 1883.47 o 6 8 0 611.93 551.15 85.84 o 7 8 0 408.56 259.09 71.89 o 8 8 0 2524.95 2457.87 279.91 o 9 8 0 10435.21 10581.94 589.47 o 10 8 0 3449.37 2832.51 148.26 o 11 8 0 5994.22 6468.72 196.89 o 12 8 0 16477.02 17256.67 518.31 o 1 9 0 8257.62 10074.77 945.29 o 2 9 0 54316.55 58890.98 4001.47 o 3 9 0 39947.90 42137.43 6254.12 o 4 9 0 2283.19 3072.84 537.29 o 5 9 0 705.32 569.11 99.63 o 6 9 0 8582.50 9323.58 1282.14 o 7 9 0 4215.70 4997.21 909.71 o 8 9 0 36907.55 38863.62 2253.52 o 9 9 0 4385.11 3824.30 472.05 o 10 9 0 165.24 89.27 61.68 o 11 9 0 1963.77 1889.63 246.70 o 12 9 0 1612.70 1285.29 102.00 o 0 10 0 6314.90 6668.05 161.30 o 1 10 0 6649.63 6440.98 264.87 o 2 10 0 38900.57 39779.47 2529.18 o 3 10 0 30647.93 33320.96 367.44 o 4 10 0 22453.30 23034.68 2312.82 o 5 10 0 81622.54 80293.13 12011.27 o 6 10 0 4077.04 3782.16 596.59 o 7 10 0 10191.89 10131.14 2546.48 o 8 10 0 3001.65 2949.23 826.69 o 9 10 0 2724.25 2510.15 138.19 o 10 10 0 4784.37 4120.55 182.65 o 11 10 0 20109.06 19884.95 3487.03 o 12 10 0 7290.16 6592.14 272.79 o 1 11 0 38818.16 45871.04 1775.47 o 2 11 0 49361.43 52659.03 3172.46 o 3 11 0 9493.54 9614.51 520.68 o 4 11 0 905.45 1002.07 97.26 o 5 11 0 13508.86 14001.75 1387.70 o 6 11 0 25067.21 22884.88 2440.92 o 7 11 0 3144.52 3783.84 927.50 o 8 11 0 36958.75 38739.62 7137.73 o 9 11 0 8087.74 8076.92 353.45 o 10 11 0 1712.84 1474.58 106.50 o 11 11 0 448.18 530.23 82.62 o 12 11 0 1029.46 775.42 84.65 o 1 12 0 26958.38 29777.99 235.53 o 2 12 0 6368.44 6125.60 221.23 o 3 12 0 26124.95 27504.14 2871.46 o 4 12 0 7255.32 6993.62 863.45 o 5 12 0 495.33 524.93 93.70 o 6 12 0 14742.32 14530.95 2298.59 o 7 12 0 39507.30 40266.48 10534.62 o 8 12 0 548.64 645.91 134.03 o 9 12 0 4802.84 4268.83 1099.48 o 10 12 0 847.10 616.54 139.96 o 11 12 0 265.58 240.59 68.39 o 1 13 0 21980.09 22075.46 539.65 o 2 13 0 1248.30 1382.07 125.45 o 3 13 0 27800.11 31735.84 2965.16 o 4 13 0 17208.65 17551.71 1149.30 o 5 13 0 1086.32 1143.85 272.79 o 6 13 0 8030.17 8349.24 2266.57 o 7 13 0 1081.06 1066.55 188.58 o 8 13 0 1476.43 1316.67 116.75 o 9 13 0 877.32 782.90 188.58 o 10 13 0 8232.80 7505.04 572.87 o 11 13 0 4504.58 4170.73 574.06 o 0 14 0 885.60 652.34 80.65 o 1 14 0 18491.21 19281.61 435.22 o 2 14 0 33792.64 37729.09 2548.85 o 3 14 0 5884.87 6427.31 245.52 o 4 14 0 50611.54 55831.64 6105.86 o 5 14 0 25475.33 25101.46 4160.71 o 6 14 0 18320.03 19077.26 6277.84 o 7 14 0 3782.97 3513.58 926.32 o 8 14 0 270.59 207.84 76.77 o 9 14 0 1424.99 1368.31 217.05 o 10 14 0 2724.17 2501.16 208.75 o 1 15 0 7659.00 8534.97 269.24 o 2 15 0 6478.03 7281.29 269.24 o 3 15 0 37458.55 41114.87 2318.76 o 4 15 0 4684.81 4894.36 187.38 o 5 15 0 323.22 261.61 81.43 o 6 15 0 610.01 717.69 122.16 o 7 15 0 978.43 1163.84 167.24 o 8 15 0 321.77 261.66 86.58 o 9 15 0 399.89 506.54 110.30 o 10 15 0 2988.80 2735.47 533.73 o 1 16 0 31995.02 33725.35 402.58 o 2 16 0 205.69 337.12 75.23 o 3 16 0 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