#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:50:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181299 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/77/2237711.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_2237711_Fobs loop_ _publ_author_name 'Li, Bin' _publ_section_title ; Diaquabis{5-(pyridin-2-yl-\kN)-3-[4-(pyridin-4-yl)phenyl]-1H-1,2,4-triazol-1-ido-\kN^1^}zinc ; _journal_coeditor_code SU2568 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m214 _journal_volume 69 _journal_year 2013 _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 100.709 _cell_angle_gamma 90.000 _cell_length_a 13.2135 _cell_length_b 12.0489 _cell_length_c 9.8253 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file su2568Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.03 _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 2 0 0 10324.10 10964.32 868.00 o 3 0 0 2830.34 2536.69 202.75 o 4 0 0 2808.46 2906.51 233.92 o 5 0 0 103.59 112.96 16.11 o 6 0 0 2518.89 2223.13 182.02 o 7 0 0 3803.29 3634.14 294.56 o 8 0 0 1592.05 1712.10 143.42 o 9 0 0 202.27 194.58 28.35 o 10 0 0 860.20 968.15 88.48 o 11 0 0 22.88 23.69 17.14 o 12 0 0 453.72 394.50 52.43 o 13 0 0 9.02 -6.74 33.11 o 14 0 0 65.38 130.94 42.14 o 15 0 0 195.59 215.72 54.18 o 1 1 0 1495.03 1658.87 107.37 o 2 1 0 45.83 39.80 4.66 o 3 1 0 1537.80 1588.14 90.99 o 4 1 0 7.03 4.84 5.21 o 5 1 0 27.12 37.70 7.24 o 6 1 0 154.43 197.50 19.48 o 7 1 0 1016.61 1044.55 64.05 o 8 1 0 1.59 -7.04 7.04 o 9 1 0 258.09 283.98 24.76 o 10 1 0 238.71 292.91 41.06 o 11 1 0 177.05 169.60 26.14 o 12 1 0 217.95 323.94 46.56 o 13 1 0 99.95 152.67 25.30 o 14 1 0 6.88 30.56 17.60 o 15 1 0 0.15 0.92 20.92 o 0 2 0 390.77 384.42 32.78 o 1 2 0 53.12 45.06 5.98 o 2 2 0 214.28 290.42 18.73 o 3 2 0 2182.14 2041.32 116.23 o 4 2 0 58.59 95.74 15.45 o 5 2 0 1233.99 1192.78 70.49 o 6 2 0 979.32 909.74 55.42 o 7 2 0 980.86 839.79 52.44 o 8 2 0 10.08 6.24 11.18 o 9 2 0 1118.11 1123.04 69.93 o 10 2 0 966.01 955.06 61.19 o 11 2 0 71.97 103.39 16.87 o 12 2 0 930.37 866.04 59.61 o 13 2 0 168.46 232.49 43.33 o 14 2 0 11.64 41.10 18.72 o 15 2 0 1.92 31.29 24.47 o 1 3 0 8.34 22.30 5.12 o 2 3 0 3857.17 3518.22 198.99 o 3 3 0 444.63 492.56 42.84 o 4 3 0 1596.88 1595.14 92.86 o 5 3 0 2.57 0.54 5.73 o 6 3 0 0.13 10.95 7.05 o 7 3 0 12.75 14.63 8.10 o 8 3 0 126.89 160.49 17.46 o 9 3 0 0.32 4.94 12.60 o 10 3 0 3.51 7.78 12.84 o 11 3 0 56.06 73.32 24.28 o 12 3 0 34.18 31.13 17.07 o 13 3 0 59.96 41.29 19.07 o 14 3 0 23.51 20.50 18.04 o 15 3 0 7.22 2.06 18.95 o 0 4 0 1667.99 1863.37 151.87 o 1 4 0 1943.06 1702.50 98.24 o 2 4 0 575.21 661.80 46.59 o 3 4 0 3719.68 3685.90 209.46 o 4 4 0 40.94 22.75 6.80 o 5 4 0 1703.91 1690.84 99.18 o 6 4 0 2306.86 2243.73 129.28 o 7 4 0 2694.51 2728.84 157.91 o 8 4 0 2327.00 2467.65 144.55 o 9 4 0 1256.40 1242.09 76.41 o 10 4 0 282.08 323.04 38.16 o 11 4 0 276.63 340.81 35.72 o 12 4 0 1.28 1.63 15.89 o 13 4 0 336.79 407.08 43.22 o 14 4 0 186.03 99.42 31.59 o 1 5 0 2124.21 2311.81 132.77 o 2 5 0 2544.16 2634.09 151.19 o 3 5 0 2392.85 2561.76 147.32 o 4 5 0 561.43 733.62 45.75 o 5 5 0 451.25 527.82 40.26 o 6 5 0 149.05 163.67 17.09 o 7 5 0 2.91 -7.21 8.62 o 8 5 0 5.29 0.84 9.07 o 9 5 0 222.90 290.71 26.69 o 10 5 0 3.83 0.64 11.42 o 11 5 0 135.99 103.91 31.23 o 12 5 0 87.28 106.83 28.05 o 13 5 0 10.75 32.16 19.05 o 14 5 0 1.08 -0.05 18.59 o 0 6 0 1527.17 1803.40 149.41 o 1 6 0 1934.31 1753.23 102.82 o 2 6 0 2153.50 2240.03 150.81 o 3 6 0 710.80 593.58 61.55 o 4 6 0 2532.13 2577.85 149.32 o 5 6 0 2358.35 2299.48 133.78 o 6 6 0 547.92 472.28 34.07 o 7 6 0 197.79 207.64 21.02 o 8 6 0 34.89 42.72 12.66 o 9 6 0 27.50 40.83 13.17 o 10 6 0 9.90 3.59 13.83 o 11 6 0 33.35 41.55 18.02 o 12 6 0 65.56 65.67 24.11 o 13 6 0 29.39 48.25 25.67 o 14 6 0 36.97 45.27 22.38 o 1 7 0 8.32 2.37 7.18 o 2 7 0 73.88 95.05 16.03 o 3 7 0 4.82 -2.46 7.11 o 4 7 0 67.82 83.30 13.90 o 5 7 0 67.20 44.60 11.10 o 6 7 0 8.42 0.25 8.92 o 7 7 0 0.15 -8.87 8.87 o 8 7 0 56.89 32.88 14.05 o 9 7 0 19.02 -7.59 12.53 o 10 7 0 1.06 4.79 15.36 o 11 7 0 9.42 4.43 18.94 o 12 7 0 0.02 -3.66 16.88 o 13 7 0 83.70 66.35 26.28 o 0 8 0 288.45 224.46 29.97 o 1 8 0 213.39 239.82 33.60 o 2 8 0 785.49 794.63 60.20 o 3 8 0 1123.24 1065.17 66.49 o 4 8 0 3087.44 3088.38 179.33 o 5 8 0 1187.03 1350.68 93.92 o 6 8 0 747.06 782.55 71.49 o 7 8 0 754.60 641.48 44.75 o 8 8 0 683.58 648.52 46.68 o 9 8 0 439.44 455.80 44.41 o 10 8 0 474.27 465.05 46.31 o 11 8 0 366.15 389.41 42.94 o 12 8 0 62.85 115.18 27.08 o 1 9 0 568.45 589.26 56.34 o 2 9 0 0.07 4.99 13.72 o 3 9 0 41.91 37.52 11.81 o 4 9 0 331.25 345.53 29.62 o 5 9 0 315.79 358.06 35.84 o 6 9 0 183.75 176.26 21.82 o 7 9 0 13.57 7.03 12.61 o 8 9 0 140.24 116.79 23.82 o 9 9 0 2.76 10.38 16.40 o 10 9 0 3.35 -2.15 17.51 o 11 9 0 2.75 2.17 19.18 o 12 9 0 3.00 12.40 21.02 o 0 10 0 26.90 11.35 21.07 o 1 10 0 311.03 307.07 28.58 o 2 10 0 516.17 577.25 61.48 o 3 10 0 269.84 329.77 30.02 o 4 10 0 318.10 314.73 28.92 o 5 10 0 68.14 56.58 18.39 o 6 10 0 105.02 87.47 22.74 o 7 10 0 26.74 41.96 15.88 o 8 10 0 284.72 354.00 60.62 o 9 10 0 231.96 192.57 30.54 o 10 10 0 94.22 56.63 23.63 o 11 10 0 105.43 121.47 44.92 o 1 11 0 12.61 4.19 17.78 o 2 11 0 93.93 64.79 20.11 o 3 11 0 0.07 -10.17 11.09 o 4 11 0 9.05 24.97 13.51 o 5 11 0 93.99 69.43 17.49 o 6 11 0 253.37 258.64 28.71 o 7 11 0 82.54 67.74 25.07 o 8 11 0 131.78 143.21 28.41 o 9 11 0 19.10 12.12 18.49 o 0 12 0 10.23 15.97 19.15 o 1 12 0 769.74 744.52 93.07 o 2 12 0 780.35 729.56 53.89 o 3 12 0 753.47 838.79 60.82 o 4 12 0 732.60 732.33 53.99 o 5 12 0 262.75 276.33 39.36 o 6 12 0 69.02 100.06 24.48 o 7 12 0 4.69 -6.89 18.02 o 8 12 0 14.55 3.78 19.51 o 1 13 0 135.52 156.04 31.58 o 2 13 0 16.13 42.84 16.59 o 3 13 0 0.09 1.52 14.78 o 4 13 0 6.96 4.24 15.86 o 5 13 0 5.79 14.29 18.49 o 6 13 0 1.84 -0.57 19.10 o 0 14 0 79.08 85.79 40.64 o 1 14 0 91.51 96.62 24.53 o 2 14 0 56.74 91.58 20.94 o 3 14 0 105.57 104.35 32.30 o -15 1 1 116.78 134.51 33.49 o -14 1 1 154.02 153.05 82.27 o -13 1 1 389.94 535.83 60.63 o -12 1 1 71.03 38.91 27.96 o -11 1 1 1.59 -3.54 10.33 o -10 1 1 7.39 7.32 9.91 o -9 1 1 627.82 707.36 46.56 o -8 1 1 600.64 563.42 44.21 o -7 1 1 1149.42 1275.09 87.95 o -6 1 1 2849.77 2720.36 156.49 o -5 1 1 350.63 379.45 25.46 o -4 1 1 1514.54 1388.08 80.00 o -3 1 1 2828.94 2655.60 150.91 o -2 1 1 13314.79 14774.87 828.91 o -1 1 1 5009.53 4635.97 234.67 o 0 1 1 5620.98 5792.34 665.22 o 1 1 1 769.81 728.83 61.37 o 2 1 1 2079.67 2144.89 121.64 o 3 1 1 2650.86 2540.63 165.14 o 4 1 1 904.19 947.81 55.99 o 5 1 1 67.76 83.33 10.38 o 6 1 1 939.06 901.01 54.73 o 7 1 1 12.16 29.93 9.94 o 8 1 1 673.90 781.61 64.16 o 9 1 1 1112.08 1058.19 65.57 o 10 1 1 1707.25 1789.22 107.94 o 11 1 1 189.61 219.92 27.64 o 12 1 1 286.06 282.95 31.79 o 13 1 1 67.48 74.42 17.52 o 14 1 1 85.90 106.27 68.48 o 15 1 1 55.43 96.32 44.15 o -15 2 1 3.21 -1.98 30.60 o -14 2 1 163.93 196.53 36.49 o -13 2 1 187.87 262.03 32.52 o -12 2 1 4.65 28.32 16.32 o -11 2 1 77.05 78.06 18.38 o -10 2 1 131.01 148.08 34.90 o -9 2 1 117.70 152.82 20.54 o -8 2 1 89.75 97.32 13.60 o -7 2 1 80.83 88.43 12.11 o -6 2 1 34.63 38.57 8.22 o -5 2 1 2.03 4.73 6.08 o -4 2 1 283.15 318.48 21.47 o -3 2 1 1512.33 1466.42 83.61 o -2 2 1 19567.98 19530.39 985.10 o -1 2 1 20477.20 19834.66 999.15 o 0 2 1 31.87 9.88 3.27 o 1 2 1 131.12 134.99 10.10 o 2 2 1 1769.22 1730.55 98.65 o 3 2 1 44.22 51.21 6.91 o 4 2 1 300.89 309.99 21.36 o 5 2 1 82.82 112.48 11.70 o 6 2 1 9.48 3.74 7.46 o 7 2 1 865.19 937.48 58.13 o 8 2 1 688.17 730.45 47.82 o 9 2 1 3.06 12.80 10.00 o 10 2 1 0.67 6.16 10.48 o 11 2 1 356.35 385.51 34.53 o 12 2 1 192.86 281.76 28.36 o 13 2 1 57.63 39.94 15.58 o 14 2 1 83.54 66.79 25.98 o -15 3 1 74.48 75.87 27.76 o -14 3 1 203.54 214.55 48.32 o -13 3 1 2.49 25.24 16.91 o -12 3 1 219.25 196.92 32.34 o -11 3 1 253.21 267.68 40.64 o -10 3 1 320.26 279.06 25.50 o -9 3 1 503.91 499.40 36.09 o -8 3 1 2027.91 2084.95 122.86 o -7 3 1 2733.42 2789.39 161.57 o -6 3 1 1194.86 1101.61 66.39 o -5 3 1 684.43 734.05 45.26 o -4 3 1 544.01 480.50 30.33 o -3 3 1 309.69 239.53 17.04 o -2 3 1 2097.79 1936.00 99.84 o -1 3 1 7237.16 7035.35 356.04 o 0 3 1 2015.57 1916.34 109.46 o 1 3 1 6915.15 6741.05 378.93 o 2 3 1 2597.59 2658.26 151.29 o 3 3 1 2321.75 2167.68 123.97 o 4 3 1 3864.32 4080.24 231.16 o 5 3 1 3213.83 3353.32 191.63 o 6 3 1 1089.38 1110.81 67.13 o 7 3 1 2660.55 2526.06 146.41 o 8 3 1 712.03 800.12 79.95 o 9 3 1 1324.73 1190.44 74.32 o 10 3 1 194.27 190.55 21.81 o 11 3 1 1674.05 1894.11 115.00 o 12 3 1 118.33 101.34 19.15 o 13 3 1 1.79 18.33 17.69 o 14 3 1 10.11 -5.73 43.39 o -15 4 1 39.82 97.42 31.12 o -14 4 1 15.22 39.83 20.16 o -13 4 1 48.84 29.26 27.28 o -12 4 1 38.06 92.09 27.29 o -11 4 1 0.07 3.12 18.95 o -10 4 1 20.69 -1.28 12.77 o -9 4 1 105.05 90.16 14.67 o -8 4 1 0.02 3.17 8.33 o -7 4 1 212.91 255.87 25.20 o -6 4 1 467.43 399.52 28.61 o -5 4 1 703.49 748.13 46.39 o -4 4 1 188.05 150.87 21.65 o -3 4 1 880.43 799.44 48.13 o -2 4 1 2722.41 2590.50 133.16 o -1 4 1 14.11 38.60 6.24 o 0 4 1 386.23 367.67 27.96 o 1 4 1 125.18 127.81 11.65 o 2 4 1 1811.24 1767.62 119.03 o 3 4 1 743.64 767.27 46.51 o 4 4 1 250.40 299.60 24.40 o 5 4 1 51.84 43.36 11.01 o 6 4 1 0.19 9.47 7.64 o 7 4 1 1030.43 1040.24 64.64 o 8 4 1 117.23 131.42 16.53 o 9 4 1 102.68 126.11 20.08 o 10 4 1 248.12 219.75 26.86 o 11 4 1 482.38 475.40 38.57 o 12 4 1 108.14 141.70 42.43 o 13 4 1 34.22 35.95 24.82 o 14 4 1 28.63 37.64 25.67 o -14 5 1 0.93 2.31 18.18 o -13 5 1 0.74 6.26 22.14 o -12 5 1 35.28 29.72 17.45 o -11 5 1 201.40 260.45 31.73 o -10 5 1 706.56 780.38 66.05 o -9 5 1 402.56 398.44 57.21 o -8 5 1 795.87 911.15 57.96 o -7 5 1 341.01 384.84 29.34 o -6 5 1 14.68 -4.28 7.12 o -5 5 1 1992.07 2135.10 123.46 o -4 5 1 1808.91 1800.02 105.41 o -3 5 1 1745.46 1803.66 105.33 o -2 5 1 6072.23 6242.59 317.61 o -1 5 1 4383.93 4411.38 254.05 o 0 5 1 3168.94 3515.92 200.31 o 1 5 1 4361.71 3916.74 222.72 o 2 5 1 2835.80 3086.50 205.66 o 3 5 1 306.96 219.65 18.04 o 4 5 1 1271.47 1280.34 76.47 o 5 5 1 1225.43 1221.37 73.73 o 6 5 1 784.36 697.02 46.09 o 7 5 1 596.21 607.85 53.22 o 8 5 1 832.19 843.62 70.08 o 9 5 1 598.39 551.32 74.44 o 10 5 1 6.54 17.13 13.25 o 11 5 1 414.92 452.28 42.77 o 12 5 1 169.83 193.89 28.96 o 13 5 1 132.23 142.91 34.40 o 14 5 1 173.38 257.01 70.74 o -14 6 1 54.85 46.98 26.64 o -13 6 1 20.19 25.00 34.27 o -12 6 1 49.71 56.66 20.51 o -11 6 1 10.81 2.39 15.32 o -10 6 1 0.05 8.71 14.64 o -9 6 1 54.71 49.22 16.45 o -8 6 1 36.78 27.24 12.99 o -7 6 1 7.88 2.38 8.73 o -6 6 1 51.02 40.85 10.53 o -5 6 1 94.47 105.99 13.50 o -4 6 1 629.35 646.44 41.76 o -3 6 1 1.26 -6.35 6.35 o -2 6 1 1.76 -5.13 5.13 o -1 6 1 604.96 608.19 38.77 o 0 6 1 0.88 2.44 6.47 o 1 6 1 3.15 5.31 9.26 o 2 6 1 1487.98 1706.21 116.91 o 3 6 1 1039.19 1230.38 73.59 o 4 6 1 0.18 4.98 7.70 o 5 6 1 85.59 89.50 12.91 o 6 6 1 58.68 65.56 12.49 o 7 6 1 1.74 -9.13 9.13 o 8 6 1 19.37 30.49 15.79 o 9 6 1 57.96 43.60 23.04 o 10 6 1 216.78 221.51 31.50 o 11 6 1 105.81 100.06 19.82 o 12 6 1 102.35 161.25 33.16 o 13 6 1 30.86 5.70 23.94 o -13 7 1 127.99 77.58 24.76 o -12 7 1 139.00 163.29 28.55 o -11 7 1 106.31 136.87 26.06 o -10 7 1 10.86 -4.88 14.10 o -9 7 1 218.57 224.83 28.43 o -8 7 1 217.21 298.11 42.24 o -7 7 1 767.22 764.72 51.07 o -6 7 1 1518.62 1552.86 94.33 o -5 7 1 686.00 670.48 76.76 o -4 7 1 903.37 847.15 53.03 o -3 7 1 155.29 133.70 17.09 o -2 7 1 262.73 230.95 20.37 o -1 7 1 125.33 117.71 12.74 o 0 7 1 122.94 92.48 13.54 o 1 7 1 527.37 434.03 42.74 o 2 7 1 1987.05 1969.34 134.77 o 3 7 1 3050.05 3074.58 177.92 o 4 7 1 782.15 685.97 45.46 o 5 7 1 627.67 642.70 44.26 o 6 7 1 239.56 237.61 22.70 o 7 7 1 8.20 8.62 13.40 o 8 7 1 156.42 181.74 21.99 o 9 7 1 16.74 4.35 12.66 o 10 7 1 356.88 425.96 36.60 o 11 7 1 31.55 46.69 19.68 o 12 7 1 15.90 11.52 23.34 o 13 7 1 77.01 133.95 52.17 o -12 8 1 11.20 -3.10 18.62 o -11 8 1 18.34 40.68 19.35 o -10 8 1 216.14 226.69 35.69 o -9 8 1 509.44 493.38 47.16 o -8 8 1 77.82 96.79 20.88 o -7 8 1 19.71 16.24 13.54 o -6 8 1 338.34 352.96 31.72 o -5 8 1 152.10 148.81 18.21 o -4 8 1 15.14 12.65 9.30 o -3 8 1 22.58 11.60 9.51 o -2 8 1 459.49 430.23 32.56 o -1 8 1 25.64 34.88 14.24 o 0 8 1 82.36 94.47 16.08 o 1 8 1 121.37 126.96 16.15 o 2 8 1 77.24 70.42 14.94 o 3 8 1 62.80 86.61 27.37 o 4 8 1 36.44 48.79 12.89 o 5 8 1 0.79 -8.00 9.31 o 6 8 1 12.03 4.41 10.27 o 7 8 1 5.84 5.04 15.06 o 8 8 1 1.97 -4.80 11.94 o 9 8 1 5.40 -2.87 13.10 o 10 8 1 8.91 14.77 16.86 o 11 8 1 255.09 214.70 39.50 o 12 8 1 28.46 38.11 27.34 o -12 9 1 103.05 109.73 33.97 o -11 9 1 204.50 181.37 31.95 o -10 9 1 385.80 311.71 55.14 o -9 9 1 562.80 511.77 49.29 o -8 9 1 180.47 180.40 49.83 o -7 9 1 195.07 203.99 29.99 o -6 9 1 441.07 428.12 35.28 o -5 9 1 653.96 792.42 54.00 o -4 9 1 649.90 680.00 47.86 o -3 9 1 659.32 665.01 46.71 o -2 9 1 1112.77 1138.94 71.27 o -1 9 1 187.05 197.88 24.42 o 0 9 1 249.39 246.90 23.39 o 1 9 1 471.84 363.35 34.74 o 2 9 1 226.17 262.39 35.71 o 3 9 1 746.96 709.83 49.29 o 4 9 1 1472.76 1479.87 91.13 o 5 9 1 1842.33 1894.54 113.86 o 6 9 1 2595.05 2481.16 146.18 o 7 9 1 1161.99 1094.93 70.75 o 8 9 1 449.47 512.41 43.30 o 9 9 1 107.57 122.05 21.68 o 10 9 1 4.66 4.41 17.43 o 11 9 1 1.57 18.68 20.51 o -11 10 1 0.99 4.98 20.71 o -10 10 1 5.56 4.14 18.97 o -9 10 1 22.15 -11.35 17.71 o -8 10 1 52.19 62.66 19.94 o -7 10 1 25.89 -6.05 28.98 o -6 10 1 3.90 -10.97 13.70 o -5 10 1 5.61 -3.24 11.26 o -4 10 1 4.56 21.75 12.21 o -3 10 1 52.78 42.70 13.17 o -2 10 1 94.86 112.83 17.62 o -1 10 1 311.05 324.40 34.48 o 0 10 1 164.99 172.31 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