#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:35:34 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181258 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/36/2233656.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_2233656_Fobs loop_ _publ_author_name 'Li, Bo' 'Liu, Peng-Wen' 'Chen, Jing' _publ_section_title ; Diaquabis[5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-ido-\kN^1^]zinc ; _journal_coeditor_code VM2152 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m203 _journal_volume 68 _journal_year 2012 _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 114.483 _cell_angle_gamma 90.000 _cell_length_a 10.5679 _cell_length_b 12.5736 _cell_length_c 9.3733 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8402 _cod_data_source_file vm2152Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 110106B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 276.93 _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 13063.19 12772.49 205.10 o 2 0 0 6632.00 6109.19 99.04 o 3 0 0 3072.29 3123.56 65.13 o 4 0 0 240.21 246.86 20.27 o 5 0 0 1937.58 1879.57 57.20 o 6 0 0 1757.77 1799.49 61.22 o 7 0 0 164.35 128.07 32.27 o 8 0 0 738.47 643.77 46.18 o 9 0 0 235.12 97.00 39.26 o 10 0 0 197.11 4.00 33.53 o 11 0 0 73.79 31.73 38.84 o 1 1 0 1320.88 1321.15 18.69 o 2 1 0 1656.21 1515.76 23.91 o 3 1 0 3.88 7.67 6.27 o 4 1 0 1.75 -3.95 7.69 o 5 1 0 835.44 765.95 37.29 o 6 1 0 2.62 -0.55 12.59 o 7 1 0 434.07 465.77 26.45 o 8 1 0 8.54 2.79 18.98 o 9 1 0 10.57 -3.97 21.01 o 10 1 0 12.34 -11.09 28.59 o 11 1 0 28.49 -13.14 25.22 o 0 2 0 4225.81 4199.25 67.10 o 1 2 0 3033.79 3077.92 38.20 o 2 2 0 494.79 426.26 9.42 o 3 2 0 1627.05 1560.78 24.57 o 4 2 0 412.68 417.17 13.29 o 5 2 0 444.85 407.79 14.46 o 6 2 0 407.41 397.00 21.68 o 7 2 0 1063.18 1240.82 57.46 o 8 2 0 486.03 495.64 48.52 o 9 2 0 282.90 358.85 41.54 o 10 2 0 37.13 -0.74 23.96 o 11 2 0 1.48 -3.70 24.69 o 1 3 0 983.93 950.89 10.19 o 2 3 0 167.39 151.33 4.83 o 3 3 0 120.61 128.92 8.79 o 4 3 0 368.63 347.30 13.40 o 5 3 0 116.88 164.59 36.12 o 6 3 0 37.71 61.44 12.95 o 7 3 0 0.14 -1.15 13.43 o 8 3 0 22.27 18.00 17.45 o 9 3 0 2.94 -6.62 17.99 o 10 3 0 100.40 13.69 21.99 o 11 3 0 34.05 -4.43 22.86 o 0 4 0 1484.42 1482.01 20.18 o 1 4 0 1539.42 1535.34 22.43 o 2 4 0 1759.50 1676.22 16.59 o 3 4 0 1247.38 1231.01 14.89 o 4 4 0 1654.13 1662.90 25.38 o 5 4 0 3203.50 3347.52 61.88 o 6 4 0 2231.56 2275.28 56.94 o 7 4 0 766.04 824.29 33.28 o 8 4 0 119.95 102.98 21.87 o 9 4 0 11.86 -0.84 17.52 o 10 4 0 144.96 24.09 20.83 o 11 4 0 119.86 -13.76 22.40 o 1 5 0 3368.61 3622.93 28.58 o 2 5 0 3427.48 3669.35 29.48 o 3 5 0 1255.37 1361.09 16.42 o 4 5 0 537.00 538.89 13.68 o 5 5 0 196.20 193.66 17.01 o 6 5 0 20.10 2.38 6.84 o 7 5 0 12.69 18.63 8.61 o 8 5 0 43.95 17.22 28.47 o 9 5 0 14.89 3.37 21.09 o 10 5 0 31.16 -4.15 18.52 o 0 6 0 1359.05 1326.17 22.05 o 1 6 0 2758.46 2659.30 24.20 o 2 6 0 875.66 784.76 18.59 o 3 6 0 3170.53 3169.84 28.96 o 4 6 0 1143.16 1112.86 16.44 o 5 6 0 199.66 192.96 18.57 o 6 6 0 99.35 118.01 8.46 o 7 6 0 37.12 35.75 9.52 o 8 6 0 20.16 -0.20 18.65 o 9 6 0 168.63 69.94 33.94 o 10 6 0 1.33 1.20 18.36 o 1 7 0 7.51 5.27 3.49 o 2 7 0 14.55 13.02 3.97 o 3 7 0 126.15 157.99 9.44 o 4 7 0 275.94 288.71 9.49 o 5 7 0 50.69 55.58 13.26 o 6 7 0 13.27 19.99 8.51 o 7 7 0 40.85 30.76 14.18 o 8 7 0 12.00 4.35 9.29 o 9 7 0 134.05 70.09 55.36 o 10 7 0 46.67 21.40 20.75 o 0 8 0 155.58 145.59 34.99 o 1 8 0 1875.27 1776.42 21.06 o 2 8 0 2531.26 2505.12 26.42 o 3 8 0 1221.71 1213.44 17.92 o 4 8 0 662.37 622.16 18.15 o 5 8 0 490.21 518.19 17.95 o 6 8 0 1052.54 1066.57 27.33 o 7 8 0 1154.65 1133.02 136.61 o 8 8 0 432.74 490.92 23.34 o 9 8 0 4.86 6.19 20.62 o 1 9 0 0.40 -6.26 4.18 o 2 9 0 3.81 1.98 6.27 o 3 9 0 416.79 395.26 15.23 o 4 9 0 768.20 711.62 20.05 o 5 9 0 135.85 149.33 12.97 o 6 9 0 1.89 -1.14 8.19 o 7 9 0 194.37 192.13 66.15 o 8 9 0 67.43 32.79 11.17 o 9 9 0 10.30 18.93 23.18 o 0 10 0 1062.02 1070.78 25.36 o 1 10 0 77.74 98.44 13.85 o 2 10 0 966.36 941.51 22.22 o 3 10 0 231.24 209.99 12.74 o 4 10 0 262.85 265.81 14.24 o 5 10 0 157.46 190.43 14.75 o 6 10 0 128.24 131.08 13.84 o 7 10 0 57.36 61.04 11.73 o 8 10 0 91.50 79.54 13.80 o 1 11 0 274.82 239.84 18.85 o 2 11 0 0.42 9.15 8.73 o 3 11 0 441.86 452.50 17.28 o 4 11 0 580.48 583.46 20.00 o 5 11 0 35.51 43.22 15.02 o 6 11 0 5.03 1.75 8.88 o 7 11 0 6.01 0.46 9.45 o 0 12 0 1288.55 1318.44 59.19 o 1 12 0 805.78 763.86 31.92 o 2 12 0 473.82 482.04 26.29 o 3 12 0 911.13 865.03 24.08 o 4 12 0 517.36 509.40 19.67 o 5 12 0 338.31 340.39 17.41 o 6 12 0 79.67 108.60 14.09 o 1 13 0 185.28 205.65 24.57 o 2 13 0 16.74 26.68 15.96 o 3 13 0 2.73 0.29 13.83 o 4 13 0 56.19 65.83 19.05 o 5 13 0 82.46 91.36 12.80 o 0 14 0 72.63 138.68 33.82 o 1 14 0 158.59 232.97 33.97 o 2 14 0 369.61 401.19 28.24 o 3 14 0 439.64 453.71 28.90 o 4 14 0 466.39 445.74 28.96 o -11 1 1 203.68 -2.87 22.87 o -10 1 1 142.07 25.44 22.93 o -9 1 1 40.60 45.36 22.44 o -8 1 1 4.78 17.61 18.14 o -7 1 1 618.97 614.65 27.96 o -6 1 1 1281.04 1344.63 51.70 o -5 1 1 1518.90 1519.86 38.89 o -4 1 1 671.60 589.36 58.32 o -3 1 1 29.74 24.98 13.77 o -2 1 1 7625.75 7554.82 89.86 o -1 1 1 5640.00 5925.39 145.97 o 0 1 1 3649.85 3702.71 61.53 o 1 1 1 3279.12 3221.21 28.24 o 2 1 1 2812.57 2665.63 29.31 o 3 1 1 728.10 694.97 9.04 o 4 1 1 340.45 335.47 11.45 o 5 1 1 15.38 20.45 6.09 o 6 1 1 653.12 294.00 30.93 o 7 1 1 873.21 863.73 37.06 o 8 1 1 706.43 666.90 33.75 o 9 1 1 196.91 117.15 59.34 o 10 1 1 142.56 30.56 70.24 o -11 2 1 77.98 -18.03 20.59 o -10 2 1 0.59 -24.19 23.84 o -9 2 1 16.20 17.15 19.62 o -8 2 1 17.98 24.16 16.99 o -7 2 1 28.16 22.78 14.20 o -6 2 1 19.59 21.34 12.40 o -5 2 1 137.69 122.96 15.95 o -4 2 1 155.80 171.07 12.21 o -3 2 1 965.56 930.86 21.56 o -2 2 1 5556.79 5797.07 46.91 o -1 2 1 6021.99 6213.45 48.02 o 0 2 1 451.34 460.35 6.19 o 1 2 1 1000.25 948.02 13.64 o 2 2 1 9.79 10.47 4.08 o 3 2 1 1.53 -0.45 2.21 o 4 2 1 1.75 -1.36 4.44 o 5 2 1 430.22 453.48 14.60 o 6 2 1 243.99 272.24 15.27 o 7 2 1 0.00 -5.14 16.09 o 8 2 1 463.30 446.15 34.82 o 9 2 1 130.00 46.88 65.58 o 10 2 1 28.56 35.16 33.04 o -11 3 1 2.81 -32.27 21.81 o -10 3 1 43.56 18.03 20.49 o -9 3 1 174.86 73.37 26.08 o -8 3 1 738.91 813.86 34.17 o -7 3 1 893.66 947.45 43.86 o -6 3 1 2750.73 2972.23 56.25 o -5 3 1 1030.18 1059.89 29.46 o -4 3 1 2381.49 2290.00 29.13 o -3 3 1 419.05 410.17 8.22 o -2 3 1 19.55 18.51 2.80 o -1 3 1 1469.42 1470.04 11.32 o 0 3 1 4782.17 4634.47 31.62 o 1 3 1 7529.82 7520.31 48.69 o 2 3 1 1574.24 1510.81 17.48 o 3 3 1 4984.24 4949.89 42.58 o 4 3 1 1270.34 1271.46 22.17 o 5 3 1 1946.19 2052.64 31.52 o 6 3 1 998.86 1000.63 23.25 o 7 3 1 453.19 488.60 25.98 o 8 3 1 435.46 436.94 42.74 o 9 3 1 79.34 34.81 26.26 o 10 3 1 70.08 27.51 35.04 o -11 4 1 75.39 -24.94 19.52 o -10 4 1 4.81 -14.36 17.40 o -9 4 1 8.24 -3.46 16.68 o -8 4 1 0.60 -5.88 16.73 o -7 4 1 1.07 -6.08 14.50 o -6 4 1 368.21 408.30 22.04 o -5 4 1 86.85 109.17 13.64 o -4 4 1 21.71 32.76 5.93 o -3 4 1 36.23 37.67 9.96 o -2 4 1 1012.70 1038.25 12.68 o -1 4 1 74.34 80.85 3.69 o 0 4 1 384.95 397.53 7.65 o 1 4 1 2122.10 2300.75 21.14 o 2 4 1 5.39 6.46 2.01 o 3 4 1 26.90 21.94 5.17 o 4 4 1 55.67 44.84 20.92 o 5 4 1 29.19 35.92 7.63 o 6 4 1 177.08 161.77 11.90 o 7 4 1 11.19 22.13 8.70 o 8 4 1 174.25 61.86 63.25 o 9 4 1 148.10 43.42 36.12 o 10 4 1 11.68 3.21 22.04 o -11 5 1 40.99 -8.82 19.77 o -10 5 1 19.74 -13.15 24.11 o -9 5 1 107.20 76.44 22.47 o -8 5 1 287.82 334.76 24.90 o -7 5 1 768.20 793.41 20.72 o -6 5 1 165.88 165.87 34.60 o -5 5 1 2254.44 2344.02 26.21 o 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97.15 72.27 49.71 o -8 7 1 130.02 53.31 20.50 o -7 7 1 103.30 136.85 16.81 o -6 7 1 656.95 723.88 15.85 o -5 7 1 762.41 780.27 15.57 o -4 7 1 1253.29 1276.28 18.72 o -3 7 1 206.70 168.32 8.61 o -2 7 1 96.94 90.43 13.17 o -1 7 1 158.62 133.84 8.38 o 0 7 1 398.58 345.57 8.54 o 1 7 1 2292.36 2244.60 22.39 o 2 7 1 1503.95 1452.90 24.60 o 3 7 1 1470.48 1456.49 25.85 o 4 7 1 394.15 394.98 15.19 o 5 7 1 266.11 277.24 14.14 o 6 7 1 165.51 168.64 18.17 o 7 7 1 81.46 84.19 12.05 o 8 7 1 48.10 49.64 11.89 o 9 7 1 108.23 58.99 22.13 o -10 8 1 57.97 33.57 36.06 o -9 8 1 50.12 27.90 21.25 o -8 8 1 229.93 69.26 36.57 o -7 8 1 139.18 173.84 29.99 o -6 8 1 11.11 17.34 7.86 o -5 8 1 59.52 54.44 10.00 o -4 8 1 626.45 618.90 15.84 o -3 8 1 132.81 129.04 11.02 o -2 8 1 2.93 5.88 4.23 o -1 8 1 283.99 291.07 9.09 o 0 8 1 759.07 771.17 13.27 o 1 8 1 559.40 537.68 15.45 o 2 8 1 14.78 17.90 6.85 o 3 8 1 98.13 119.83 16.29 o 4 8 1 30.62 38.22 8.35 o 5 8 1 40.24 48.63 9.48 o 6 8 1 6.59 8.45 8.42 o 7 8 1 265.71 250.90 73.78 o 8 8 1 37.34 24.45 11.57 o 9 8 1 1.73 11.80 11.12 o -9 9 1 169.62 77.80 68.00 o -7 9 1 203.94 226.21 47.97 o -6 9 1 291.68 296.94 15.35 o -5 9 1 837.75 813.36 21.92 o -4 9 1 1648.81 1612.18 22.99 o -3 9 1 2637.64 2597.20 29.10 o -2 9 1 295.18 308.42 10.09 o -1 9 1 428.09 440.36 14.20 o 0 9 1 1862.63 1814.45 29.34 o 1 9 1 1082.47 1052.22 22.43 o 2 9 1 1389.49 1331.04 26.29 o 3 9 1 999.88 984.12 23.40 o 4 9 1 1238.03 1279.85 27.49 o 5 9 1 1481.14 1503.06 31.23 o 6 9 1 483.94 488.57 19.59 o 7 9 1 70.41 75.51 33.75 o 8 9 1 132.36 138.17 20.68 o -8 10 1 26.80 49.38 17.23 o -7 10 1 54.07 56.08 11.80 o -6 10 1 23.42 20.31 8.45 o -5 10 1 40.99 42.38 9.44 o -4 10 1 0.66 -3.17 6.65 o -3 10 1 8.92 6.98 6.92 o -2 10 1 109.24 109.82 11.04 o -1 10 1 1086.52 1041.90 22.65 o 0 10 1 21.57 23.10 7.72 o 1 10 1 97.55 128.10 18.57 o 2 10 1 161.84 192.64 12.61 o 3 10 1 22.02 34.54 8.34 o 4 10 1 150.23 147.11 25.70 o 5 10 1 39.77 45.82 9.90 o 6 10 1 28.05 45.67 11.24 o 7 10 1 22.57 25.35 10.04 o -8 11 1 28.10 28.24 22.38 o -7 11 1 82.91 101.14 13.91 o -6 11 1 12.72 10.72 8.48 o -5 11 1 25.24 28.62 9.48 o -4 11 1 549.66 539.13 18.75 o -3 11 1 252.86 254.74 19.97 o -2 11 1 2691.32 2542.36 56.41 o -1 11 1 1271.46 1242.75 38.61 o 0 11 1 325.71 330.89 14.75 o 1 11 1 411.53 413.42 15.88 o 2 11 1 23.95 33.04 8.79 o 3 11 1 95.86 104.91 16.76 o 4 11 1 360.98 336.08 16.38 o 5 11 1 108.06 122.99 20.88 o 6 11 1 401.15 405.42 21.96 o 7 11 1 149.75 152.18 18.49 o -7 12 1 9.88 5.29 10.00 o -6 12 1 32.97 39.74 11.68 o -5 12 1 87.09 79.79 11.55 o -4 12 1 27.36 8.14 12.92 o -3 12 1 53.22 91.18 18.61 o -2 12 1 158.13 222.94 24.18 o -1 12 1 105.35 105.82 27.19 o 0 12 1 139.43 197.85 37.08 o 1 12 1 174.90 161.38 13.20 o 2 12 1 134.13 135.65 13.29 o 3 12 1 5.69 7.19 8.67 o 4 12 1 37.04 50.35 10.72 o 5 12 1 82.41 93.09 13.43 o 6 12 1 118.49 133.14 15.28 o -6 13 1 160.02 213.64 27.97 o -5 13 1 68.84 83.29 20.61 o -4 13 1 64.88 111.55 26.26 o -3 13 1 533.74 504.09 28.52 o -2 13 1 891.04 920.55 36.73 o -1 13 1 934.64 892.32 55.12 o 0 13 1 213.42 271.22 27.74 o 1 13 1 108.27 109.65 20.12 o 2 13 1 267.93 269.79 22.28 o 3 13 1 763.70 744.26 24.03 o 4 13 1 230.34 269.65 24.11 o 5 13 1 252.51 269.00 25.85 o -4 14 1 28.93 49.03 18.96 o -3 14 1 0.02 -2.39 13.45 o -2 14 1 9.19 3.58 14.63 o -1 14 1 6.91 25.45 16.21 o 0 14 1 0.55 5.07 14.25 o 1 14 1 47.18 69.85 18.80 o 2 14 1 43.51 93.98 21.04 o 3 14 1 4.81 0.96 15.23 o -12 0 2 127.65 -26.95 31.61 o -11 0 2 132.98 11.89 32.39 o -10 0 2 18.84 2.39 30.23 o -9 0 2 131.28 22.23 29.28 o -8 0 2 61.17 65.01 29.10 o -7 0 2 271.16 261.76 27.80 o -6 0 2 47.72 20.61 17.03 o -4 0 2 7643.15 7722.72 130.99 o -3 0 2 76688.68 76248.54 1182.40 o -2 0 2 1863.64 1927.44 28.71 o -1 0 2 10131.30 10409.37 245.05 o 0 0 2 118.18 126.13 5.90 o 1 0 2 4316.11 4024.85 30.82 o 2 0 2 12257.26 12682.69 255.06 o 3 0 2 1250.18 1103.08 15.76 o 4 0 2 709.49 709.57 13.74 o 5 0 2 1013.07 1095.61 18.76 o 6 0 2 809.06 698.60 43.61 o 7 0 2 1345.48 1407.04 64.90 o 8 0 2 588.91 707.29 51.60 o 9 0 2 491.95 538.21 49.26 o 10 0 2 4.17 -10.99 32.02 o -12 1 2 4.60 -30.59 20.39 o -11 1 2 17.39 -27.32 26.95 o -10 1 2 36.06 -9.74 26.08 o -9 1 2 24.06 5.65 19.55 o -8 1 2 127.76 79.70 23.39 o -7 1 2 11.46 0.79 12.23 o -6 1 2 297.51 310.37 24.72 o -5 1 2 897.29 843.59 52.28 o -4 1 2 8.92 9.60 8.34 o -3 1 2 23383.94 22864.12 805.42 o -2 1 2 1122.06 1210.24 14.55 o -1 1 2 207.01 190.94 4.79 o 0 1 2 2804.52 2851.74 51.96 o 1 1 2 0.00 0.93 2.61 o 2 1 2 232.53 269.22 5.09 o 3 1 2 553.30 535.63 10.31 o 4 1 2 1609.48 1844.27 18.60 o 5 1 2 19.04 31.34 6.54 o 6 1 2 11.04 8.85 8.01 o 7 1 2 0.00 -23.58 17.21 o 8 1 2 0.99 4.14 20.23 o 9 1 2 0.60 -30.43 21.27 o 10 1 2 31.78 -3.87 27.45 o -12 2 2 59.57 -28.07 18.71 o -11 2 2 84.64 -15.84 19.42 o -10 2 2 236.67 20.77 21.82 o -9 2 2 47.93 -1.03 18.44 o -8 2 2 246.96 275.46 76.35 o -7 2 2 329.61 327.91 21.64 o -6 2 2 1459.06 1393.88 150.49 o -5 2 2 1811.92 1786.57 62.42 o -4 2 2 1599.02 1559.70 52.02 o -3 2 2 1724.80 1781.16 21.42 o -2 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