#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217234.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_2217234_Fobs loop_ _publ_author_name 'Zhu, Jie' 'Yin, Xian-Hong' 'Feng, Yu' 'Hu, Fei-Long' 'Zhuang, Yue' 'Lin, Cui-Wu' _publ_section_title ; Diaquabis(1H-1,2,4-triazole-3-carboxylato)cadmium(II) ; _journal_coeditor_code OM2190 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m119 _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 92.230 _cell_angle_gamma 90.000 _cell_length_a 9.2722 _cell_length_b 8.8318 _cell_length_c 6.9714 _exptl_crystal_F_000 364.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file om2190Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070808e in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.10 _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+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 5774.81 5410.09 269.78 o 2 0 0 2416.47 2436.76 46.87 o 3 0 0 5845.75 5921.79 110.93 o 4 0 0 6406.26 6823.96 128.50 o 5 0 0 410.79 366.70 11.34 o 6 0 0 365.90 346.53 11.56 o 7 0 0 3002.09 3349.83 98.26 o 8 0 0 695.42 721.55 32.97 o 9 0 0 3340.25 3755.96 117.43 o 10 0 0 1378.26 1555.06 59.96 o 11 0 0 733.09 870.22 41.65 o 1 1 0 2245.54 2481.55 29.31 o 2 1 0 47.87 45.33 2.03 o 3 1 0 119.43 104.29 3.77 o 4 1 0 0.01 -0.61 1.11 o 5 1 0 220.08 264.95 7.74 o 6 1 0 217.46 237.51 6.53 o 7 1 0 115.43 133.24 5.13 o 8 1 0 1.78 -0.15 5.08 o 9 1 0 35.03 29.27 6.85 o 10 1 0 2.33 -3.90 3.95 o 0 2 0 11289.27 10546.28 186.07 o 1 2 0 2372.44 2464.93 27.24 o 2 2 0 7916.45 8038.35 92.87 o 3 2 0 4573.68 4772.98 56.31 o 4 2 0 6466.53 6958.91 81.63 o 5 2 0 4403.46 4882.12 58.79 o 6 2 0 2411.19 2564.31 33.14 o 7 2 0 2497.17 2795.00 57.59 o 8 2 0 861.21 901.63 20.79 o 9 2 0 1092.53 1247.53 44.66 o 10 2 0 435.76 444.93 18.87 o 1 3 0 655.56 685.64 8.69 o 2 3 0 3093.53 3571.76 42.66 o 3 3 0 984.33 1132.51 15.42 o 4 3 0 15.35 11.13 1.74 o 5 3 0 6.55 6.12 1.64 o 6 3 0 132.55 133.63 4.34 o 7 3 0 203.36 218.00 8.50 o 8 3 0 809.00 922.27 21.53 o 9 3 0 12.36 13.44 5.82 o 10 3 0 70.27 59.61 9.21 o 0 4 0 2646.54 2659.51 50.96 o 1 4 0 8610.54 9106.34 105.41 o 2 4 0 4441.36 4715.13 56.07 o 3 4 0 496.94 446.93 7.73 o 4 4 0 3015.24 3373.37 41.80 o 5 4 0 4793.50 5350.38 64.86 o 6 4 0 1014.93 1054.06 16.41 o 7 4 0 253.61 250.86 9.32 o 8 4 0 2529.60 2858.38 51.99 o 9 4 0 1657.52 1874.08 47.75 o 10 4 0 464.60 476.95 19.91 o 1 5 0 39.77 50.49 2.53 o 2 5 0 288.47 322.82 6.19 o 3 5 0 7.59 5.76 1.47 o 4 5 0 13.08 6.32 1.72 o 5 5 0 228.60 239.22 6.12 o 6 5 0 45.93 55.07 4.48 o 7 5 0 108.22 112.25 9.95 o 8 5 0 89.08 106.78 8.21 o 9 5 0 0.56 -1.23 6.67 o 0 6 0 176.18 146.41 9.19 o 1 6 0 1694.53 1826.32 27.39 o 2 6 0 1707.20 1716.25 26.05 o 3 6 0 2234.76 2354.00 35.72 o 4 6 0 2662.25 2844.87 41.19 o 5 6 0 2659.29 2805.68 41.23 o 6 6 0 2217.05 2323.37 41.53 o 7 6 0 925.01 955.57 37.29 o 8 6 0 1001.89 1095.59 31.11 o 9 6 0 273.73 312.59 14.94 o 1 7 0 699.94 718.22 19.80 o 2 7 0 8.36 4.59 2.69 o 3 7 0 9.15 5.02 2.74 o 4 7 0 52.70 59.75 8.73 o 5 7 0 457.84 484.90 13.24 o 6 7 0 61.98 62.49 6.12 o 7 7 0 0.36 -4.67 3.49 o 8 7 0 0.05 -0.21 4.26 o 0 8 0 3686.10 3821.35 78.62 o 1 8 0 1248.70 1315.78 26.30 o 2 8 0 248.85 240.31 8.97 o 3 8 0 1524.95 1590.66 30.77 o 4 8 0 1230.12 1233.84 37.83 o 5 8 0 350.88 397.91 30.59 o 6 8 0 586.62 637.88 21.01 o 7 8 0 688.31 661.56 31.82 o 1 9 0 21.63 15.73 3.97 o 2 9 0 76.97 68.60 6.48 o 3 9 0 2.51 1.13 3.04 o 4 9 0 57.56 54.29 6.05 o 5 9 0 7.02 2.93 4.39 o 0 10 0 610.91 627.51 30.12 o 1 10 0 459.70 481.35 18.25 o 2 10 0 486.50 522.48 15.73 o 3 10 0 818.32 886.68 22.07 o -10 1 1 1343.27 1350.27 38.64 o -9 1 1 1576.33 1747.35 45.43 o -8 1 1 1035.46 1143.19 58.52 o -7 1 1 2788.75 2821.12 94.98 o -6 1 1 1919.88 2055.99 62.02 o -5 1 1 6607.41 6433.78 96.52 o -4 1 1 1312.04 1950.58 94.31 o -3 1 1 4033.00 4049.63 70.94 o -2 1 1 368.90 374.89 9.04 o -1 1 1 10608.03 9612.66 126.21 o 0 1 1 9867.61 9077.12 131.79 o 1 1 1 2303.25 2348.96 61.16 o 2 1 1 15528.35 13698.39 177.58 o 3 1 1 5310.89 5278.11 62.16 o 4 1 1 10632.18 10157.80 161.45 o 5 1 1 2863.20 3265.81 66.53 o 6 1 1 3141.35 3208.41 46.48 o 7 1 1 748.23 974.85 18.02 o 8 1 1 1897.64 1965.57 31.99 o 9 1 1 1679.10 1811.79 46.57 o 10 1 1 294.69 416.12 24.65 o -10 2 1 5.24 1.18 4.80 o -9 2 1 15.80 7.38 9.57 o -8 2 1 3.30 1.05 4.28 o -7 2 1 4.52 0.49 2.72 o -6 2 1 186.77 186.84 5.84 o -5 2 1 3.51 0.17 1.24 o -4 2 1 89.59 119.15 8.30 o -3 2 1 1100.10 1152.37 15.26 o -2 2 1 344.14 395.92 36.88 o -1 2 1 1055.33 1005.84 14.50 o 0 2 1 24.79 23.23 2.00 o 1 2 1 105.84 78.89 4.61 o 2 2 1 1255.97 1316.06 15.24 o 3 2 1 91.25 154.72 21.44 o 4 2 1 427.86 417.80 8.16 o 5 2 1 8.59 5.62 1.51 o 6 2 1 210.94 230.33 6.85 o 7 2 1 0.41 -1.31 1.84 o 8 2 1 36.03 30.92 4.68 o 9 2 1 3.99 4.78 3.33 o 10 2 1 19.32 9.99 5.48 o -10 3 1 562.70 587.42 22.67 o -9 3 1 1056.49 1057.63 31.66 o -8 3 1 1122.10 1236.45 34.06 o -7 3 1 1129.27 1207.74 21.03 o -6 3 1 1699.50 1739.12 27.24 o -5 3 1 4613.88 4716.92 57.04 o -4 3 1 3694.40 3969.01 83.22 o -3 3 1 3194.24 3350.58 68.80 o -2 3 1 3480.62 3499.26 41.98 o -1 3 1 6297.10 6292.40 87.85 o 0 3 1 6830.94 6569.30 107.01 o 1 3 1 3972.68 3678.85 55.80 o 2 3 1 2067.92 2055.04 33.47 o 3 3 1 5116.68 4925.25 65.17 o 4 3 1 7064.88 6897.34 140.33 o 5 3 1 1900.82 2148.51 28.22 o 6 3 1 1876.04 1895.35 30.33 o 7 3 1 2086.41 2149.62 33.97 o 8 3 1 1820.14 1918.01 37.45 o 9 3 1 724.65 800.54 20.50 o 10 3 1 796.11 880.73 28.99 o -10 4 1 50.10 36.38 13.33 o -9 4 1 0.29 2.59 4.80 o -8 4 1 1.85 2.73 4.28 o -7 4 1 7.36 4.59 2.55 o -6 4 1 5.72 1.86 2.21 o -5 4 1 47.41 46.62 3.08 o -4 4 1 133.49 148.54 4.27 o -3 4 1 10.46 9.43 1.60 o -2 4 1 55.49 59.25 2.42 o -1 4 1 461.46 498.94 8.83 o 0 4 1 8.42 2.96 1.60 o 1 4 1 183.74 198.25 5.13 o 2 4 1 4.56 11.61 1.79 o 3 4 1 41.79 47.63 2.41 o 4 4 1 159.02 160.65 4.48 o 5 4 1 121.57 119.52 4.12 o 6 4 1 51.24 36.39 3.64 o 7 4 1 0.12 -1.48 2.12 o 8 4 1 0.01 -1.61 3.06 o 9 4 1 37.19 33.29 6.83 o 10 4 1 7.81 1.59 6.96 o -9 5 1 792.29 768.80 38.77 o -8 5 1 865.94 978.03 31.67 o -7 5 1 456.17 576.53 15.00 o -6 5 1 1166.29 1150.73 20.36 o -5 5 1 1740.54 1769.34 27.78 o -4 5 1 2835.87 2926.29 37.25 o -3 5 1 1944.40 1956.85 26.94 o -2 5 1 4626.14 4644.77 55.95 o -1 5 1 4560.87 4529.67 71.90 o 0 5 1 4441.04 4522.06 69.55 o 1 5 1 3796.98 3919.53 52.52 o 2 5 1 716.75 936.20 15.58 o 3 5 1 2685.83 2653.56 37.92 o 4 5 1 1991.44 2183.16 32.43 o 5 5 1 1121.97 1200.75 20.25 o 6 5 1 866.03 921.24 20.31 o 7 5 1 1875.57 1884.93 47.09 o 8 5 1 1661.21 1822.19 74.57 o 9 5 1 572.40 656.98 40.16 o -9 6 1 18.56 21.16 9.48 o -8 6 1 3.84 4.32 4.74 o -7 6 1 0.09 -3.60 2.78 o -6 6 1 271.35 269.71 9.50 o -5 6 1 5.05 2.52 2.79 o -4 6 1 132.71 114.91 4.18 o -3 6 1 138.53 153.98 5.23 o -2 6 1 116.19 121.90 4.56 o -1 6 1 22.71 28.40 3.57 o 0 6 1 181.17 182.78 6.62 o 1 6 1 97.38 101.87 5.61 o 2 6 1 106.96 107.67 4.53 o 3 6 1 212.33 211.61 6.76 o 4 6 1 15.11 21.10 2.98 o 5 6 1 142.61 131.15 5.48 o 6 6 1 0.09 5.98 3.14 o 7 6 1 45.43 49.00 8.94 o 8 6 1 8.78 15.60 5.34 o -8 7 1 306.79 362.52 21.73 o -7 7 1 389.49 379.33 15.06 o -6 7 1 1047.39 1074.59 28.50 o -5 7 1 1305.93 1276.44 31.82 o -4 7 1 1825.10 1837.67 33.60 o -3 7 1 1323.81 1343.25 32.88 o -2 7 1 1950.16 1960.22 34.96 o -1 7 1 1864.18 1871.08 33.53 o 0 7 1 1440.70 1496.74 28.06 o 1 7 1 1195.17 1248.21 24.42 o 2 7 1 950.28 1014.12 18.12 o 3 7 1 1286.09 1318.92 32.85 o 4 7 1 1106.40 1184.51 21.30 o 5 7 1 1559.24 1639.33 27.32 o 6 7 1 781.08 835.47 19.99 o 7 7 1 682.00 672.55 22.60 o 8 7 1 954.58 1044.87 31.37 o -7 8 1 7.03 11.06 7.17 o -6 8 1 44.80 54.39 8.96 o -5 8 1 15.18 17.40 5.54 o -4 8 1 1.01 -1.56 3.53 o -3 8 1 79.81 76.91 6.43 o -2 8 1 0.01 -2.01 2.60 o -1 8 1 76.34 83.02 6.57 o 0 8 1 238.88 238.05 8.91 o 1 8 1 14.33 21.89 3.95 o 2 8 1 78.26 82.64 11.37 o 3 8 1 0.56 1.50 2.95 o 4 8 1 14.94 7.29 3.33 o 5 8 1 10.85 5.85 3.37 o 6 8 1 55.58 90.75 13.44 o -5 9 1 354.01 367.90 19.49 o -4 9 1 574.55 546.99 19.44 o -3 9 1 612.11 666.10 17.47 o -2 9 1 645.71 684.73 30.56 o -1 9 1 1043.63 1062.85 23.58 o 0 9 1 1040.96 1048.66 23.31 o 1 9 1 733.35 740.28 18.46 o 2 9 1 1211.89 1235.72 44.81 o 3 9 1 777.46 803.67 24.31 o 4 9 1 354.01 378.60 15.61 o 5 9 1 579.68 615.71 17.20 o -3 10 1 50.44 45.68 9.78 o -2 10 1 3.24 5.37 3.88 o -1 10 1 12.63 8.17 4.06 o 0 10 1 93.03 91.38 7.91 o 1 10 1 34.10 39.14 11.51 o 2 10 1 30.31 33.22 7.00 o 3 10 1 20.57 16.03 5.56 o -10 0 2 1395.39 1401.23 57.47 o -9 0 2 243.61 237.58 19.10 o -8 0 2 2302.36 2204.83 75.45 o -7 0 2 1038.33 989.20 39.78 o -6 0 2 1143.84 1062.28 39.56 o -5 0 2 5455.43 5261.69 148.42 o -4 0 2 5284.17 5067.93 122.19 o -3 0 2 1277.83 1181.45 24.06 o -2 0 2 578.91 514.12 11.53 o -1 0 2 42888.95 35848.07 546.66 o 0 0 2 1246.79 1262.36 35.71 o 2 0 2 3442.29 3423.11 90.03 o 3 0 2 9125.70 8823.94 191.87 o 4 0 2 2746.42 2614.31 66.52 o 5 0 2 1030.81 989.31 35.24 o 6 0 2 3722.87 3552.50 72.73 o 7 0 2 1276.87 1194.38 34.16 o 8 0 2 3403.34 3245.66 69.57 o 9 0 2 1211.38 1090.47 30.43 o 10 0 2 1050.27 1013.70 45.58 o -10 1 2 0.15 0.79 5.31 o -9 1 2 2.25 -0.58 4.46 o -8 1 2 81.77 86.01 9.76 o -7 1 2 327.86 301.13 13.34 o -6 1 2 7.21 3.31 3.40 o -5 1 2 2.72 0.16 1.53 o -4 1 2 7.55 7.24 1.83 o -3 1 2 27.57 25.91 2.61 o -2 1 2 2562.00 2674.95 36.31 o -1 1 2 3334.87 3411.64 52.24 o 0 1 2 681.39 690.44 15.17 o 1 1 2 554.52 599.11 27.25 o 2 1 2 10.16 13.77 2.22 o 3 1 2 252.47 291.62 5.30 o 4 1 2 1424.68 1537.80 23.76 o 5 1 2 11.57 10.05 2.18 o 6 1 2 149.51 152.48 5.71 o 7 1 2 3.38 0.03 1.96 o 8 1 2 325.56 294.68 9.12 o 9 1 2 47.30 53.38 5.39 o 10 1 2 17.55 8.86 5.40 o -10 2 2 508.25 499.95 20.97 o -9 2 2 212.58 177.64 11.50 o -8 2 2 1016.91 1009.20 29.92 o -7 2 2 1422.62 1298.90 34.22 o -6 2 2 3192.51 3130.05 67.39 o -5 2 2 4029.52 3832.11 62.20 o -4 2 2 4032.62 3878.30 62.08 o -3 2 2 6836.72 6740.68 89.06 o -2 2 2 3284.06 3156.11 42.69 o -1 2 2 5862.35 5891.12 76.35 o 0 2 2 127.05 99.09 3.61 o 1 2 2 2250.57 2150.08 93.79 o 2 2 2 2448.29 2334.19 28.98 o 3 2 2 6519.66 6538.44 76.92 o 4 2 2 4392.59 4335.93 59.92 o 5 2 2 3556.92 3385.79 40.07 o 6 2 2 4601.71 4407.64 51.63 o 7 2 2 2290.74 2057.96 31.33 o 8 2 2 1693.60 1569.16 36.93 o 9 2 2 406.79 371.42 22.77 o 10 2 2 670.80 713.54 30.95 o -10 3 2 84.02 96.19 21.33 o -9 3 2 53.81 55.88 8.95 o -8 3 2 46.87 27.48 4.64 o -7 3 2 140.34 144.84 7.11 o -6 3 2 30.04 33.14 4.68 o -5 3 2 108.08 101.60 4.30 o -4 3 2 61.34 63.19 2.68 o -3 3 2 156.53 170.24 4.15 o -2 3 2 43.57 46.21 2.31 o -1 3 2 310.50 318.22 6.31 o 0 3 2 16.80 21.46 1.58 o 1 3 2 454.08 475.41 10.19 o 2 3 2 109.91 104.44 2.99 o 3 3 2 116.33 122.02 3.51 o 4 3 2 101.91 100.11 4.00 o 5 3 2 263.70 256.02 7.15 o 6 3 2 1.18 -2.55 1.70 o 7 3 2 708.11 657.19 18.83 o 8 3 2 54.07 52.04 4.97 o 9 3 2 100.10 101.32 7.66 o 10 3 2 5.42 -3.62 4.09 o -9 4 2 2011.25 1877.55 93.79 o -8 4 2 279.77 281.59 14.67 o -7 4 2 393.85 386.07 23.89 o -6 4 2 2559.49 2497.78 53.59 o -5 4 2 1231.99 1197.36 20.22 o -4 4 2 93.98 81.05 14.35 o -3 4 2 1594.94 1553.40 44.14 o -2 4 2 5777.36 5724.35 68.04 o -1 4 2 3060.82 3063.98 94.05 o 0 4 2 8569.23 8422.73 124.74 o 1 4 2 7084.12 6947.96 103.96 o 2 4 2 1674.49 1633.03 30.84 o 3 4 2 3293.90 3288.96 40.79 o 4 4 2 3304.14 3261.23 46.56 o 5 4 2 1058.25 984.44 17.67 o 7 4 2 1708.83 1729.18 33.83 o 8 4 2 1962.91 1975.98 38.30 o 9 4 2 999.07 981.91 50.25 o -9 5 2 28.96 21.86 9.23 o -8 5 2 162.14 149.18 12.38 o -7 5 2 2.88 1.00 3.10 o -6 5 2 84.46 78.67 5.38 o -5 5 2 3.47 0.53 2.07 o -4 5 2 17.34 19.88 3.39 o -3 5 2 375.80 364.85 7.38 o -2 5 2 42.27 39.79 2.63 o -1 5 2 177.31 182.11 6.38 o 0 5 2 194.48 189.63 6.46 o 1 5 2 144.46 143.42 5.61 o 2 5 2 299.38 307.76 12.60 o 3 5 2 167.15 149.41 5.27 o 4 5 2 114.69 121.74 5.89 o 5 5 2 294.01 288.46 9.70 o 6 5 2 16.24 9.37 3.46 o 7 5 2 176.42 176.72 8.34 o 8 5 2 121.37 122.71 9.32 o 9 5 2 0.99 -1.38 4.16 o -8 6 2 309.92 301.91 13.93 o -7 6 2 862.54 896.42 25.59 o -6 6 2 1087.72 1096.80 23.24 o -5 6 2 899.97 897.51 28.26 o -4 6 2 1027.65 996.64 28.50 o -3 6 2 1608.99 1575.47 24.98 o -2 6 2 2657.24 2718.69 39.37 o -1 6 2 833.15 777.63 20.14 o 0 6 2 2048.28 2065.94 35.69 o 1 6 2 1847.79 1710.33 30.58 o 2 6 2 2257.70 2191.43 37.78 o 3 6 2 2230.27 2274.50 39.27 o 4 6 2 1575.46 1535.68 29.79 o 5 6 2 1575.99 1453.58 29.16 o 6 6 2 899.68 872.61 22.52 o 7 6 2 1297.74 1326.41 28.79 o 8 6 2 433.14 473.72 19.32 o -7 7 2 104.41 107.66 8.99 o -6 7 2 74.48 76.35 15.57 o -5 7 2 38.20 46.74 6.80 o -4 7 2 8.19 3.10 3.86 o -3 7 2 9.48 3.62 2.77 o -2 7 2 790.11 742.29 14.60 o -1 7 2 228.43 217.85 8.13 o 0 7 2 401.36 392.19 12.00 o 1 7 2 27.59 26.98 4.05 o 2 7 2 0.03 -2.53 2.12 o 3 7 2 0.01 -2.02 2.30 o 4 7 2 932.12 858.64 24.42 o 5 7 2 25.52 23.37 5.33 o 6 7 2 5.53 3.34 3.06 o 7 7 2 5.20 0.83 3.36 o -6 8 2 118.36 120.83 13.91 o -5 8 2 711.24 677.75 41.98 o -4 8 2 957.02 874.43 25.27 o -3 8 2 151.33 143.27 13.39 o -2 8 2 634.03 627.15 16.09 o -1 8 2 2793.78 2707.48 47.15 o 0 8 2 1641.01 1566.24 30.37 o 1 8 2 472.38 461.30 17.47 o 2 8 2 1561.13 1532.94 31.66 o 3 8 2 1312.50 1190.82 25.13 o 4 8 2 591.62 607.57 20.23 o 5 8 2 403.77 418.47 16.48 o 6 8 2 469.91 434.98 17.41 o -5 9 2 24.72 22.85 6.16 o -4 9 2 13.96 3.92 4.74 o -3 9 2 4.13 4.54 4.44 o -2 9 2 0.22 1.88 3.24 o -1 9 2 29.62 24.85 4.71 o 0 9 2 0.59 -3.53 2.76 o 1 9 2 43.84 49.41 5.90 o 2 9 2 15.00 12.19 3.96 o 3 9 2 0.07 -0.67 3.87 o 4 9 2 19.79 14.41 5.15 o -2 10 2 413.67 388.61 16.60 o -1 10 2 416.36 413.57 13.84 o 0 10 2 226.32 200.07 9.38 o 1 10 2 238.71 228.86 10.03 o -10 1 3 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