#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/26/2212626.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_2212626_Fobs loop_ _publ_author_name 'Duan, Ji-Guo' 'Liu, Ji-Wei' 'Wu, Song' _publ_section_title ; Bis(1H-benzimidazole-\kN^3^)bis(naphthalene-2-acetato-\k^2^O,O')cadmium(II) monohydrate ; _journal_coeditor_code LH2286 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m692 _journal_page_last m694 _journal_volume 63 _journal_year 2007 _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 106.571 _cell_angle_gamma 90.000 _cell_length_a 11.8418 _cell_length_b 20.0552 _cell_length_c 14.3436 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8380 _[local]_cod_data_source_file lh2286Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.66 _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 2 0 0 9089.12 9623.43 132.17 o 4 0 0 10774.56 12806.12 137.74 o 6 0 0 26852.98 26105.99 245.57 o 8 0 0 21864.63 21434.32 330.16 o 10 0 0 8211.98 8333.73 202.00 o 12 0 0 258.32 253.79 65.13 o 1 1 0 68132.70 68192.16 672.17 o 3 1 0 82024.23 82781.10 592.54 o 5 1 0 43786.26 44484.77 297.53 o 7 1 0 1761.97 1760.25 22.35 o 9 1 0 7215.40 7166.35 123.28 o 11 1 0 3860.08 3717.28 210.01 o 13 1 0 1015.76 950.02 77.88 o 0 2 0 49673.76 49969.07 735.38 o 2 2 0 37892.34 37907.64 313.38 o 4 2 0 35068.88 36439.45 272.25 o 6 2 0 8007.65 8233.70 66.01 o 8 2 0 4294.18 4355.69 62.72 o 10 2 0 6654.27 6661.55 141.65 o 12 2 0 968.28 903.34 72.83 o 1 3 0 45536.57 47814.58 498.43 o 3 3 0 4762.18 4692.40 47.15 o 5 3 0 33997.43 34975.72 277.16 o 7 3 0 5170.59 5226.20 57.26 o 9 3 0 4019.58 4160.01 101.35 o 11 3 0 3355.31 3344.53 229.63 o 13 3 0 1313.01 1428.89 92.25 o 0 4 0 7781.91 8034.47 135.91 o 2 4 0 43799.98 44789.30 377.19 o 4 4 0 23827.49 24887.79 215.09 o 6 4 0 15847.35 16212.75 184.31 o 8 4 0 6747.35 6792.58 89.72 o 10 4 0 1304.71 1416.32 95.81 o 12 4 0 1943.99 1935.27 104.04 o 1 5 0 448.70 476.90 16.68 o 3 5 0 16892.83 16895.61 159.10 o 5 5 0 14054.36 14395.54 127.23 o 7 5 0 8635.64 8744.92 114.54 o 9 5 0 715.89 694.49 45.02 o 11 5 0 2873.20 2760.25 108.62 o 13 5 0 1120.43 1121.20 128.70 o 0 6 0 2244.95 2511.03 42.44 o 2 6 0 505.49 387.75 14.06 o 4 6 0 8773.83 9000.71 80.30 o 6 6 0 8064.03 8375.22 107.18 o 8 6 0 1418.78 1476.26 45.66 o 10 6 0 567.71 537.56 62.76 o 12 6 0 1948.59 1900.93 95.65 o 1 7 0 612.21 765.29 18.87 o 3 7 0 12662.69 12993.96 118.65 o 5 7 0 225.60 202.04 12.89 o 7 7 0 4863.59 5070.91 75.04 o 9 7 0 524.52 549.97 42.82 o 11 7 0 965.74 748.38 65.76 o 0 8 0 10152.72 10643.98 130.89 o 2 8 0 3667.08 3765.11 44.08 o 4 8 0 224.02 184.61 13.29 o 6 8 0 2594.51 2563.76 46.93 o 8 8 0 1424.39 1435.58 58.85 o 10 8 0 1091.16 1023.73 99.31 o 12 8 0 271.61 275.68 100.80 o 1 9 0 12392.16 12879.35 144.69 o 3 9 0 185.69 149.54 10.96 o 5 9 0 300.27 351.91 17.57 o 7 9 0 1668.24 1622.43 49.21 o 9 9 0 3384.38 3361.53 114.42 o 11 9 0 23.50 25.65 26.44 o 0 10 0 5078.52 5552.34 75.70 o 2 10 0 1807.53 1903.63 31.34 o 4 10 0 3296.14 3436.79 54.25 o 6 10 0 363.65 408.94 18.95 o 8 10 0 221.10 210.94 25.15 o 10 10 0 366.31 306.06 45.50 o 12 10 0 1.93 -14.80 26.24 o 1 11 0 1108.93 1255.25 24.21 o 3 11 0 2230.51 2451.49 49.17 o 5 11 0 2.31 -6.65 7.07 o 7 11 0 45.60 52.68 12.43 o 9 11 0 375.18 309.72 42.98 o 11 11 0 40.38 -8.25 25.30 o 0 12 0 127.72 141.53 14.30 o 2 12 0 366.02 389.88 17.22 o 4 12 0 0.76 -0.29 7.93 o 6 12 0 118.29 114.57 13.66 o 8 12 0 331.21 266.88 31.49 o 10 12 0 55.88 7.34 43.71 o 1 13 0 1387.93 1377.00 27.62 o 3 13 0 5.33 4.26 7.63 o 5 13 0 9.73 -8.01 8.87 o 7 13 0 5.07 -0.93 11.32 o 9 13 0 114.20 162.98 36.80 o 11 13 0 47.32 -10.98 24.47 o 0 14 0 4206.25 4371.76 81.22 o 2 14 0 520.31 524.87 19.92 o 4 14 0 424.28 425.71 21.01 o 6 14 0 227.46 236.32 21.10 o 8 14 0 375.50 367.78 47.53 o 10 14 0 175.34 169.86 54.29 o 1 15 0 3386.53 3546.04 47.06 o 3 15 0 21.73 14.86 9.63 o 5 15 0 1986.32 1921.38 46.85 o 7 15 0 258.71 288.88 29.89 o 9 15 0 624.94 590.58 73.84 o 0 16 0 2188.14 2106.37 51.22 o 2 16 0 55.30 52.31 10.50 o 4 16 0 1669.31 1682.83 38.59 o 6 16 0 704.42 715.33 36.61 o 8 16 0 537.60 565.34 94.39 o 10 16 0 293.00 306.90 97.19 o 1 17 0 787.72 750.76 24.19 o 3 17 0 9.00 4.43 9.68 o 5 17 0 1624.41 1589.54 45.92 o 7 17 0 764.00 781.68 52.62 o 9 17 0 372.08 418.29 56.26 o 0 18 0 110.28 120.33 18.62 o 2 18 0 381.82 389.64 21.22 o 4 18 0 1118.54 1150.69 35.52 o 6 18 0 464.68 550.06 38.73 o 8 18 0 330.04 457.06 56.43 o 1 19 0 34.61 52.36 15.25 o 3 19 0 2003.82 2039.45 44.63 o 5 19 0 622.11 605.55 74.52 o 7 19 0 351.72 384.66 57.94 o 0 20 0 1275.30 1214.31 46.16 o 2 20 0 582.98 613.67 27.86 o 4 20 0 36.18 46.01 16.07 o 6 20 0 564.73 601.43 50.46 o 1 21 0 349.10 425.41 25.33 o 3 21 0 993.73 1020.49 38.37 o 5 21 0 76.97 37.40 25.44 o 0 22 0 216.01 217.81 33.44 o 2 22 0 1129.83 1301.89 55.54 o 4 22 0 351.17 401.52 43.67 o 3 23 0 725.66 602.09 91.15 o -13 1 1 31.46 49.46 27.43 o -11 1 1 23.56 -5.49 19.24 o -9 1 1 52.29 46.49 13.35 o -7 1 1 8.10 -5.17 3.45 o -5 1 1 8339.20 7950.78 58.12 o -3 1 1 583.60 711.79 10.47 o -1 1 1 6387.90 6331.07 75.83 o 1 1 1 1400.04 1119.49 20.07 o 3 1 1 85734.45 91368.20 653.32 o 5 1 1 156.97 118.58 6.64 o 7 1 1 5983.19 6183.42 76.51 o 9 1 1 3256.21 3194.50 87.18 o 11 1 1 881.06 760.59 66.91 o 13 1 1 217.44 226.20 50.79 o -12 2 1 153.78 152.81 82.50 o -10 2 1 251.83 259.99 26.81 o -8 2 1 28.35 12.06 6.26 o -6 2 1 12.08 0.52 3.55 o -4 2 1 5522.85 5744.23 47.49 o -2 2 1 33571.61 34813.48 290.69 o 0 2 1 25416.71 25721.14 274.76 o 2 2 1 27211.60 29549.64 289.62 o 4 2 1 5115.83 6137.76 56.75 o 6 2 1 28231.47 30522.53 219.35 o 8 2 1 1957.03 2035.00 48.28 o 10 2 1 43.68 -15.53 23.09 o 12 2 1 5.58 6.82 31.90 o -13 3 1 10.84 -17.20 28.77 o -11 3 1 968.54 997.80 69.92 o -9 3 1 130.35 143.33 23.27 o -7 3 1 620.73 550.52 13.09 o -5 3 1 449.61 394.36 13.10 o -3 3 1 14349.76 14594.49 130.36 o -1 3 1 6670.87 6981.37 82.42 o 1 3 1 339.59 260.60 11.72 o 3 3 1 329.65 258.23 9.31 o 5 3 1 1843.03 1829.56 26.35 o 7 3 1 363.86 402.72 16.16 o 9 3 1 2444.32 2283.89 92.06 o 11 3 1 155.70 172.38 37.44 o 13 3 1 48.95 20.64 32.81 o -12 4 1 112.61 117.10 66.25 o -10 4 1 3574.48 3319.82 93.62 o -8 4 1 31.30 24.38 12.20 o -6 4 1 2418.00 2449.14 36.57 o -4 4 1 11.28 52.48 6.24 o -2 4 1 809.61 748.33 15.60 o 0 4 1 5272.19 5530.06 70.40 o 2 4 1 1030.76 1078.98 19.69 o 4 4 1 8664.47 8667.99 72.77 o 6 4 1 2689.32 2686.23 36.45 o 8 4 1 1685.34 1819.81 41.32 o 10 4 1 450.68 389.77 78.51 o 12 4 1 5.87 -7.73 25.55 o -13 5 1 806.28 740.82 71.04 o -11 5 1 3363.65 3194.31 117.19 o -9 5 1 433.82 452.28 37.62 o -7 5 1 2345.33 2300.94 58.06 o -5 5 1 17269.65 17067.92 170.58 o -3 5 1 2061.00 1835.15 28.91 o -1 5 1 3596.97 3725.66 44.52 o 1 5 1 22497.71 22239.73 197.71 o 3 5 1 12287.65 12043.24 119.52 o 5 5 1 8856.82 9215.76 89.44 o 7 5 1 832.73 776.40 26.46 o 9 5 1 383.33 394.38 53.20 o 11 5 1 725.29 701.01 64.01 o -12 6 1 2078.95 1927.32 119.73 o -10 6 1 4533.11 4720.57 140.30 o -8 6 1 1925.16 1792.67 51.17 o -6 6 1 7345.42 6982.51 92.95 o -4 6 1 5936.41 5729.67 66.02 o -2 6 1 3161.16 2872.31 36.49 o 0 6 1 9212.96 9262.92 91.85 o 2 6 1 1334.05 1280.42 21.42 o 4 6 1 22867.81 22469.62 211.12 o 6 6 1 2518.38 2301.82 36.75 o 8 6 1 167.56 136.98 14.90 o 10 6 1 617.57 654.74 59.43 o 12 6 1 141.01 191.38 41.07 o -13 7 1 1399.28 1359.40 161.76 o -11 7 1 1990.82 2095.04 95.95 o -9 7 1 3426.67 3516.88 94.69 o -7 7 1 4323.68 4729.52 69.33 o -5 7 1 12864.89 12892.67 136.27 o -3 7 1 378.11 309.40 14.57 o -1 7 1 6618.82 6305.56 60.09 o 1 7 1 3409.13 3140.40 38.87 o 3 7 1 6851.71 6289.10 68.58 o 5 7 1 6470.27 6170.07 68.27 o 7 7 1 84.34 55.24 11.73 o 9 7 1 591.07 686.17 39.99 o 11 7 1 809.01 918.68 74.53 o -12 8 1 1655.27 1700.52 91.88 o -10 8 1 2371.03 2392.49 97.30 o -8 8 1 8871.93 8753.38 161.24 o -6 8 1 3688.28 3643.04 59.91 o -4 8 1 4609.56 4111.01 105.49 o -2 8 1 15520.01 15490.12 137.96 o 0 8 1 15062.08 15664.82 127.78 o 2 8 1 29.40 19.74 6.22 o 4 8 1 3252.72 2934.80 59.86 o 6 8 1 7831.40 7917.86 90.71 o 8 8 1 583.59 622.93 33.95 o 10 8 1 512.86 563.75 56.80 o 12 8 1 722.72 907.80 87.48 o -11 9 1 1505.69 1367.06 173.28 o -9 9 1 3061.37 3053.00 89.26 o -7 9 1 7270.24 7066.53 94.31 o -5 9 1 16012.65 15545.42 206.94 o -3 9 1 8790.02 8315.40 81.22 o -1 9 1 7734.79 7473.99 68.00 o 1 9 1 12627.45 12562.81 108.70 o 3 9 1 20182.68 20275.16 178.93 o 5 9 1 4192.09 3921.98 60.26 o 7 9 1 20.93 11.46 9.92 o 9 9 1 5481.06 5686.40 126.06 o 11 9 1 1870.55 1939.57 256.59 o -12 10 1 606.98 672.93 67.99 o -10 10 1 2008.07 2058.94 91.97 o -8 10 1 4199.46 4355.43 104.64 o -6 10 1 8520.05 8388.77 92.09 o -4 10 1 12896.23 13045.73 127.44 o -2 10 1 8643.95 8158.32 80.56 o 0 10 1 23520.00 23660.19 177.63 o 2 10 1 13584.42 13638.65 120.13 o 4 10 1 4391.55 4211.85 62.24 o 6 10 1 3034.43 2982.48 50.32 o 8 10 1 4969.09 4959.47 87.97 o 10 10 1 2488.08 2468.72 103.98 o 12 10 1 1457.84 1490.49 95.81 o -11 11 1 895.37 893.08 72.24 o -9 11 1 1401.43 1288.76 71.65 o -7 11 1 5439.60 5146.92 69.79 o -5 11 1 3941.50 3858.59 61.68 o -3 11 1 9805.65 9832.14 96.33 o -1 11 1 21189.34 22062.14 170.00 o 1 11 1 16665.46 16151.57 130.86 o 3 11 1 382.32 319.12 15.82 o 5 11 1 3341.48 3287.25 62.47 o 7 11 1 9303.00 9227.90 129.28 o 9 11 1 3981.20 3884.67 102.61 o 11 11 1 1124.27 1282.85 92.96 o -10 12 1 2244.81 2198.68 179.82 o -8 12 1 1519.44 1568.05 54.30 o -6 12 1 4950.96 4878.76 66.85 o -4 12 1 5651.05 5810.56 74.07 o -2 12 1 6940.96 6710.18 73.62 o 0 12 1 11033.27 10806.26 91.60 o 2 12 1 12301.20 12226.17 114.04 o 4 12 1 5603.01 5616.57 78.02 o 6 12 1 1838.12 1792.98 47.72 o 8 12 1 4782.73 4801.50 113.21 o 10 12 1 3691.72 3547.97 128.80 o -11 13 1 358.34 390.62 70.98 o -9 13 1 1737.21 1703.93 83.18 o -7 13 1 2508.27 2499.03 50.88 o -5 13 1 5261.93 4964.89 70.49 o -3 13 1 8766.07 8845.29 112.93 o -1 13 1 12578.41 12565.15 110.98 o 1 13 1 6658.99 6502.99 68.80 o 3 13 1 8985.50 9012.65 94.25 o 5 13 1 5250.06 5484.39 81.54 o 7 13 1 6319.89 6740.90 121.76 o 9 13 1 1823.44 1837.66 88.96 o 11 13 1 1554.92 1602.60 92.55 o -10 14 1 825.78 927.56 73.40 o -8 14 1 1042.17 1017.22 55.55 o -6 14 1 4122.76 4227.56 90.83 o -4 14 1 5598.50 5563.82 71.20 o -2 14 1 11136.68 11099.57 103.86 o 0 14 1 6378.68 6370.56 65.73 o 2 14 1 7539.50 7226.84 81.15 o 4 14 1 7990.81 8132.55 101.39 o 6 14 1 5518.71 5605.52 94.89 o 8 14 1 1804.17 1865.08 70.67 o 10 14 1 1697.93 1602.63 88.58 o -9 15 1 1126.69 1155.88 77.37 o -7 15 1 1230.40 1269.18 49.99 o -5 15 1 3284.36 3373.67 59.13 o -3 15 1 6196.96 6215.14 76.58 o -1 15 1 6322.48 6423.54 68.11 o 1 15 1 3103.75 3104.05 45.93 o 3 15 1 4896.39 4815.58 76.82 o 5 15 1 5970.32 5589.28 93.62 o 7 15 1 2380.18 2418.20 78.72 o 9 15 1 593.02 649.39 80.63 o -10 16 1 799.35 872.59 75.67 o -8 16 1 1185.64 1226.20 63.60 o -6 16 1 929.36 979.13 56.31 o -4 16 1 6003.84 5856.45 77.01 o -2 16 1 4077.06 4170.28 56.84 o 0 16 1 809.98 829.06 23.97 o 2 16 1 4102.30 4074.98 55.97 o 4 16 1 3715.55 3610.56 58.01 o 6 16 1 1669.66 1673.16 64.40 o 8 16 1 1109.88 1203.59 63.67 o -9 17 1 631.86 682.67 67.72 o -7 17 1 1432.78 1460.19 55.62 o -5 17 1 2247.02 2267.00 53.32 o -3 17 1 3759.56 3700.22 55.19 o -1 17 1 1064.02 1064.25 30.05 o 1 17 1 3482.59 3350.52 48.37 o 3 17 1 2260.73 2308.44 53.75 o 5 17 1 1549.88 1514.59 48.80 o 7 17 1 854.66 818.16 58.84 o 9 17 1 545.36 609.33 65.99 o -8 18 1 1148.85 1140.51 64.57 o -6 18 1 808.02 864.37 46.11 o -4 18 1 2209.32 2221.26 48.86 o -2 18 1 2176.04 2133.71 39.36 o 0 18 1 2569.56 2425.45 42.12 o 2 18 1 1383.17 1422.16 34.05 o 4 18 1 290.39 280.18 22.73 o 6 18 1 1817.95 1920.19 80.56 o 8 18 1 991.18 969.52 75.81 o -7 19 1 418.40 401.36 44.49 o -5 19 1 711.06 734.60 51.19 o -3 19 1 1924.54 1813.88 44.47 o -1 19 1 224.86 251.04 17.61 o 1 19 1 997.66 1023.61 31.71 o 3 19 1 2020.50 1996.49 44.89 o 5 19 1 37.59 22.89 18.01 o 7 19 1 304.02 321.50 39.79 o -6 20 1 233.47 135.52 59.88 o -4 20 1 49.54 26.85 15.99 o -2 20 1 282.32 311.89 37.64 o 0 20 1 495.96 472.77 26.89 o 2 20 1 746.48 687.78 31.96 o 4 20 1 139.09 146.02 21.65 o 6 20 1 163.52 103.04 26.87 o -5 21 1 76.87 70.51 35.93 o -3 21 1 34.25 27.64 21.30 o -1 21 1 476.91 411.79 35.99 o 1 21 1 443.21 501.95 38.26 o 3 21 1 41.80 76.46 22.75 o 5 21 1 70.51 74.09 28.97 o -4 22 1 30.37 25.29 21.33 o -2 22 1 7.64 14.74 19.83 o 0 22 1 69.85 97.68 23.27 o 2 22 1 500.59 470.03 39.35 o 4 22 1 211.01 208.61 32.84 o -3 23 1 10.19 -17.49 19.57 o -1 23 1 23.42 19.41 19.62 o 1 23 1 90.78 96.60 27.53 o 3 23 1 128.77 121.29 26.37 o -12 0 2 342.08 460.25 74.22 o -10 0 2 5537.41 5399.46 148.18 o -8 0 2 7580.72 7602.77 117.15 o -6 0 2 39523.04 40433.07 339.92 o -4 0 2 8402.58 7491.79 71.82 o -2 0 2 22511.59 21706.68 393.91 o 0 0 2 21825.88 22712.32 251.04 o 2 0 2 24040.97 24635.53 391.22 o 4 0 2 82208.77 87684.68 941.40 o 6 0 2 47894.47 51100.45 653.84 o 8 0 2 2413.55 2472.04 99.87 o 10 0 2 1838.11 1827.30 121.91 o 12 0 2 3736.42 3508.91 188.41 o -13 1 2 687.11 689.29 65.69 o -11 1 2 1485.90 1529.06 62.50 o -9 1 2 8836.32 8874.38 96.41 o -7 1 2 17846.80 17883.65 116.67 o -5 1 2 17125.46 17354.72 108.88 o -3 1 2 101.92 93.39 4.07 o -1 1 2 7155.87 7683.46 52.86 o 1 1 2 68002.09 68585.39 616.53 o 3 1 2 18600.58 19562.59 168.76 o 5 1 2 3543.02 3432.88 34.21 o 7 1 2 2629.77 2523.35 61.60 o 9 1 2 27811.04 27384.64 301.89 o 11 1 2 2783.82 3148.76 120.06 o -12 2 2 881.28 923.23 69.25 o -10 2 2 3764.27 3706.19 83.95 o -8 2 2 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