#------------------------------------------------------------------------------ #$Date: 2016-10-26 04:07:22 +0300 (Wed, 26 Oct 2016) $ #$Revision: 187571 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241904.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_2241904 _cell_angle_alpha 90.000 _cell_angle_beta 96.424 _cell_angle_gamma 90.000 _cell_length_a 13.9545 _cell_length_b 6.7004 _cell_length_c 19.5031 _exptl_crystal_F_000 932.00 _reflns_d_resolution_high 0.6979 _cod_data_source_file lh5820Isup2.hkl _cod_data_source_block I _shelx_title ' Dimetridazole CuCl2 dimer' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.08 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 50398.38 51145.36 1210.66 o 2 0 0 1651.59 1779.54 17.72 o 3 0 0 112.31 116.12 10.90 o 4 0 0 184.35 209.43 2.03 o 5 0 0 2031.66 2267.11 89.68 o 6 0 0 3384.00 2959.30 107.08 o 7 0 0 15543.03 15175.06 167.38 o 8 0 0 11707.29 11578.14 213.87 o 9 0 0 3141.84 2840.14 49.15 o 10 0 0 71.84 88.75 8.59 o 11 0 0 10.78 11.65 8.25 o 12 0 0 5641.66 5429.06 132.34 o 13 0 0 3396.11 3396.29 55.30 o 14 0 0 3128.48 2872.87 52.71 o 15 0 0 816.33 792.52 27.68 o 16 0 0 546.99 543.92 21.01 o 17 0 0 550.36 572.49 41.63 o 18 0 0 2129.32 2157.05 70.80 o 19 0 0 2288.31 2189.45 67.28 o 1 1 0 9240.25 9797.45 130.05 o 2 1 0 1836.48 1981.86 20.88 o 3 1 0 4303.30 4561.91 56.68 o 4 1 0 1724.84 1742.79 26.14 o 5 1 0 4003.79 4233.20 47.96 o 6 1 0 5717.64 5870.41 66.61 o 7 1 0 230.72 291.60 5.70 o 8 1 0 2107.72 2102.40 26.40 o 9 1 0 284.48 313.44 6.13 o 10 1 0 31.73 31.38 3.44 o 11 1 0 157.29 166.68 5.88 o 12 1 0 1056.58 1087.95 21.31 o 13 1 0 236.52 205.82 9.22 o 14 1 0 111.77 97.65 6.86 o 15 1 0 5.43 21.88 5.16 o 16 1 0 71.69 67.35 7.62 o 17 1 0 216.48 217.39 12.00 o 18 1 0 0.75 3.37 6.08 o 19 1 0 194.84 194.66 14.88 o 0 2 0 19249.79 20102.30 445.11 o 1 2 0 840.87 809.13 5.51 o 2 2 0 5881.52 6420.65 65.14 o 3 2 0 7079.59 7349.43 99.42 o 4 2 0 5791.04 5765.05 85.96 o 5 2 0 31.93 57.21 3.45 o 6 2 0 9732.65 10159.62 119.64 o 7 2 0 6319.54 6336.18 70.16 o 8 2 0 1090.04 1011.97 18.65 o 9 2 0 539.51 561.48 9.25 o 10 2 0 1932.15 1892.89 25.83 o 11 2 0 6095.87 5746.62 71.54 o 12 2 0 7527.43 7208.23 101.98 o 13 2 0 3089.57 2911.05 44.83 o 14 2 0 1134.63 1135.97 28.21 o 15 2 0 846.77 805.04 19.79 o 16 2 0 643.53 632.42 20.67 o 17 2 0 101.44 116.89 12.27 o 18 2 0 212.76 218.25 13.52 o 19 2 0 1375.92 1360.03 31.38 o 1 3 0 243.03 195.75 4.89 o 2 3 0 1312.12 1270.31 15.68 o 3 3 0 35.38 20.71 2.36 o 4 3 0 148.07 158.38 4.24 o 5 3 0 143.11 150.90 5.72 o 6 3 0 1444.85 1576.49 18.96 o 7 3 0 3550.96 3555.56 44.07 o 8 3 0 4225.97 4136.68 51.14 o 9 3 0 4352.54 4264.43 60.58 o 10 3 0 3846.07 3875.33 54.51 o 11 3 0 1912.07 1957.87 32.79 o 12 3 0 252.04 261.32 9.42 o 13 3 0 154.12 164.05 7.91 o 14 3 0 1079.07 1017.91 26.10 o 15 3 0 685.85 673.99 20.21 o 16 3 0 55.28 62.91 8.82 o 17 3 0 196.23 211.99 12.87 o 18 3 0 807.96 873.56 32.19 o 0 4 0 5885.93 5693.66 96.01 o 1 4 0 8609.81 8551.80 92.86 o 2 4 0 1586.63 1526.63 20.90 o 3 4 0 131.35 132.20 5.87 o 4 4 0 21.26 32.48 2.28 o 5 4 0 755.87 809.19 12.41 o 6 4 0 3265.47 3415.63 44.92 o 7 4 0 2364.26 2263.83 33.34 o 8 4 0 764.93 709.39 15.44 o 9 4 0 577.51 599.22 13.24 o 10 4 0 155.04 165.48 8.12 o 11 4 0 612.06 567.75 14.28 o 12 4 0 720.98 721.30 17.10 o 13 4 0 454.76 480.27 13.89 o 14 4 0 48.60 48.99 6.61 o 15 4 0 490.90 461.02 16.80 o 16 4 0 78.55 77.64 8.65 o 17 4 0 72.87 87.53 15.16 o 18 4 0 438.83 498.73 21.98 o 1 5 0 861.47 787.10 12.45 o 2 5 0 5137.53 5230.60 58.10 o 3 5 0 3393.30 3414.94 44.09 o 4 5 0 3226.36 3202.20 40.18 o 5 5 0 1362.57 1359.31 21.78 o 6 5 0 161.02 183.03 6.94 o 7 5 0 1899.79 1987.67 29.36 o 8 5 0 10.29 14.87 3.91 o 9 5 0 144.04 145.56 9.33 o 10 5 0 949.88 960.98 26.33 o 11 5 0 140.00 143.17 9.28 o 12 5 0 382.45 398.13 22.03 o 13 5 0 778.61 803.31 20.65 o 14 5 0 287.23 273.38 13.78 o 15 5 0 195.74 187.16 11.34 o 16 5 0 49.35 67.22 10.29 o 0 6 0 1288.08 1334.86 28.90 o 1 6 0 55.10 61.79 4.56 o 2 6 0 624.50 580.79 11.75 o 3 6 0 11.02 10.52 3.44 o 4 6 0 285.19 287.76 9.51 o 5 6 0 2626.42 2587.16 37.04 o 6 6 0 714.86 716.70 15.72 o 7 6 0 165.93 165.07 8.19 o 8 6 0 0.84 1.08 4.01 o 9 6 0 2.21 1.33 4.55 o 10 6 0 2.69 13.70 5.64 o 11 6 0 802.71 791.91 20.78 o 12 6 0 402.88 405.95 15.95 o 13 6 0 624.31 657.34 20.32 o 14 6 0 1059.87 1090.63 31.19 o 15 6 0 406.93 418.52 20.15 o 1 7 0 1635.93 1568.67 29.52 o 2 7 0 2431.24 2279.11 41.25 o 3 7 0 64.78 63.22 8.62 o 4 7 0 196.34 190.96 10.27 o 5 7 0 85.99 65.69 8.27 o 6 7 0 87.64 80.12 8.70 o 7 7 0 13.05 5.65 5.64 o 8 7 0 683.92 673.68 19.55 o 9 7 0 2006.35 1977.58 45.73 o 10 7 0 1524.66 1596.24 37.50 o 11 7 0 1731.48 1799.10 37.88 o 12 7 0 1.22 6.82 7.37 o 13 7 0 456.73 490.82 20.74 o 0 8 0 118.96 124.34 15.12 o 1 8 0 308.83 301.50 18.90 o 2 8 0 306.45 307.57 14.96 o 3 8 0 841.77 872.36 22.24 o 4 8 0 243.67 259.69 14.13 o 5 8 0 14.94 19.55 6.96 o 6 8 0 8.80 8.88 7.02 o 7 8 0 20.11 25.73 7.86 o 8 8 0 0.06 6.47 6.54 o 9 8 0 0.15 4.70 7.03 o 10 8 0 347.72 324.52 21.54 o 1 9 0 566.69 595.85 22.19 o 2 9 0 1409.50 1416.50 35.76 o 3 9 0 784.49 853.69 31.63 o 4 9 0 328.61 340.00 29.19 o 5 9 0 228.90 210.19 17.99 o 6 9 0 142.21 125.60 12.76 o -19 1 1 544.88 570.94 22.32 o -18 1 1 241.87 269.22 16.34 o -17 1 1 63.37 65.26 8.16 o -16 1 1 230.95 222.03 10.82 o -15 1 1 191.40 188.10 8.81 o -14 1 1 475.74 497.81 18.13 o -13 1 1 2336.83 2374.79 31.29 o -12 1 1 5683.81 5529.49 85.26 o -11 1 1 90.74 96.13 3.65 o -10 1 1 217.62 226.78 5.66 o -9 1 1 7733.89 7600.54 93.31 o -8 1 1 9564.75 9191.03 113.76 o -7 1 1 1175.48 1147.35 15.23 o -6 1 1 4538.44 4431.71 64.86 o -5 1 1 2580.87 2710.92 33.59 o -4 1 1 950.31 1033.43 17.61 o -3 1 1 846.12 955.28 10.44 o -2 1 1 19522.63 21247.61 633.93 o -1 1 1 17246.54 18642.99 263.22 o 0 1 1 29891.31 32200.28 622.40 o 1 1 1 2311.48 2208.23 23.68 o 2 1 1 538.02 533.68 9.33 o 3 1 1 4.40 4.45 1.87 o 4 1 1 2890.76 2801.66 35.86 o 5 1 1 797.44 758.53 12.91 o 6 1 1 3452.21 3126.16 33.26 o 7 1 1 3406.98 3190.03 46.43 o 8 1 1 720.75 742.37 12.03 o 9 1 1 48.42 36.68 3.69 o 10 1 1 4214.78 4097.37 45.33 o 11 1 1 4635.38 4511.49 67.09 o 12 1 1 2783.53 2689.26 33.60 o 13 1 1 8.81 8.47 5.13 o 14 1 1 256.84 240.09 10.88 o 15 1 1 594.96 549.13 16.93 o 16 1 1 228.05 246.51 11.99 o 17 1 1 837.80 805.33 22.37 o 18 1 1 2018.58 2001.79 39.16 o 19 1 1 1536.68 1528.23 38.76 o -19 2 1 11.01 14.64 7.08 o -18 2 1 24.92 16.22 6.72 o -17 2 1 63.25 56.58 8.51 o -16 2 1 369.58 362.74 13.43 o -15 2 1 30.89 37.22 8.24 o -14 2 1 248.30 243.19 13.12 o -13 2 1 3.60 11.07 5.60 o -12 2 1 160.22 143.42 7.94 o -11 2 1 1805.71 1728.74 28.61 o -10 2 1 600.15 538.11 9.94 o -9 2 1 646.06 591.87 12.73 o -8 2 1 68.16 80.09 4.80 o -7 2 1 526.76 626.79 11.95 o -6 2 1 1.92 5.58 1.73 o -5 2 1 171.92 175.29 3.33 o -4 2 1 1763.85 1694.06 16.20 o -3 2 1 9730.78 10618.46 148.18 o -2 2 1 629.69 628.66 8.18 o -1 2 1 2.53 7.28 3.58 o 0 2 1 1871.82 2189.69 44.35 o 1 2 1 5636.53 6103.90 46.98 o 2 2 1 245.97 212.92 7.97 o 3 2 1 780.44 750.10 13.80 o 4 2 1 1439.75 1427.42 18.01 o 5 2 1 735.88 852.20 13.13 o 6 2 1 394.91 446.96 6.10 o 7 2 1 2233.35 2285.29 29.39 o 8 2 1 152.04 178.44 5.36 o 9 2 1 2305.55 2338.63 30.46 o 10 2 1 558.22 564.25 11.20 o 11 2 1 34.83 33.22 5.18 o 12 2 1 90.15 81.03 7.33 o 13 2 1 176.93 170.36 7.76 o 14 2 1 611.41 604.61 19.15 o 15 2 1 65.12 71.78 8.79 o 16 2 1 2.17 3.48 5.43 o 17 2 1 206.61 243.20 13.11 o 18 2 1 6.29 8.01 6.34 o 19 2 1 178.60 172.97 13.11 o -18 3 1 121.94 121.57 10.70 o -17 3 1 42.92 40.93 7.86 o -16 3 1 15.92 8.19 6.14 o -15 3 1 62.83 56.97 6.86 o -14 3 1 693.80 716.19 20.50 o -13 3 1 2901.65 2856.63 43.12 o -12 3 1 5473.45 5387.16 76.75 o -11 3 1 612.38 554.47 19.28 o -10 3 1 131.47 131.24 6.65 o -9 3 1 107.49 105.24 6.87 o -8 3 1 1221.38 1209.92 20.06 o -7 3 1 393.58 355.93 6.93 o -6 3 1 2247.74 2247.33 27.19 o -5 3 1 1842.13 1936.75 23.94 o -4 3 1 1690.09 1734.88 24.11 o -3 3 1 1106.00 1057.42 14.65 o -2 3 1 844.78 688.38 10.22 o -1 3 1 7685.32 7674.35 85.43 o 0 3 1 4721.23 4890.38 56.78 o 1 3 1 3206.46 3364.16 37.39 o 2 3 1 4144.83 4490.03 49.58 o 3 3 1 1852.11 1893.53 25.32 o 4 3 1 1332.81 1222.30 17.74 o 5 3 1 4450.13 4518.91 51.31 o 6 3 1 6737.17 6692.29 77.58 o 7 3 1 4293.88 4190.47 48.10 o 8 3 1 3447.16 3405.53 45.10 o 9 3 1 8.99 5.95 3.22 o 10 3 1 2648.17 2712.88 39.90 o 11 3 1 1501.04 1525.68 27.06 o 12 3 1 2451.63 2398.93 36.57 o 13 3 1 695.05 653.51 19.32 o 14 3 1 419.46 392.46 12.84 o 15 3 1 59.66 48.57 8.02 o 16 3 1 131.63 137.37 10.20 o 17 3 1 125.44 107.11 9.82 o 18 3 1 574.62 610.89 23.18 o -18 4 1 136.17 123.58 11.47 o -17 4 1 501.09 513.63 19.51 o -16 4 1 426.11 389.62 18.59 o -15 4 1 498.17 471.64 19.17 o -14 4 1 311.96 303.54 17.49 o -13 4 1 1.43 3.31 4.49 o -12 4 1 510.01 515.49 14.44 o -11 4 1 1142.43 1187.53 23.31 o -10 4 1 3744.55 3704.77 51.40 o -9 4 1 11.99 11.94 3.49 o -8 4 1 22.66 27.90 4.91 o -7 4 1 2.98 6.11 3.28 o -6 4 1 46.41 54.21 3.98 o -5 4 1 178.79 201.10 5.96 o -4 4 1 903.56 899.04 13.08 o -3 4 1 4106.49 4266.20 57.32 o -2 4 1 1035.64 1012.29 10.44 o -1 4 1 2383.91 2738.94 24.63 o 0 4 1 6864.09 7195.17 93.64 o 1 4 1 4482.06 4256.35 41.39 o 2 4 1 814.71 681.37 13.85 o 3 4 1 257.55 249.19 5.18 o 4 4 1 132.39 176.74 4.42 o 5 4 1 817.36 790.32 12.83 o 6 4 1 18.29 19.52 3.10 o 7 4 1 2207.17 2120.23 27.01 o 8 4 1 5098.43 4858.22 71.61 o 9 4 1 1725.97 1581.46 32.31 o 10 4 1 2583.58 2439.03 63.06 o 11 4 1 52.29 45.37 4.74 o 12 4 1 800.19 738.31 19.23 o 13 4 1 347.64 368.95 18.66 o 14 4 1 97.86 103.57 10.32 o 15 4 1 4.65 9.30 6.19 o 16 4 1 58.77 53.97 9.78 o 17 4 1 317.29 373.87 18.77 o -17 5 1 1.01 2.73 9.42 o -16 5 1 66.30 70.02 9.43 o -15 5 1 174.59 172.77 10.54 o -14 5 1 322.72 300.38 12.79 o -13 5 1 494.57 518.99 15.16 o -12 5 1 196.56 183.80 10.40 o -11 5 1 0.18 2.98 3.97 o -10 5 1 1364.14 1296.86 24.54 o -9 5 1 289.53 309.26 10.51 o -8 5 1 137.40 120.43 7.10 o -7 5 1 563.59 573.07 16.79 o -6 5 1 1887.96 1920.84 27.81 o -5 5 1 1447.11 1464.24 22.48 o -4 5 1 300.64 327.94 12.25 o -3 5 1 679.38 696.42 11.56 o -2 5 1 1713.73 1719.73 21.68 o -1 5 1 1452.05 1486.12 20.20 o 0 5 1 689.92 650.84 11.00 o 1 5 1 750.55 726.64 15.86 o 2 5 1 12.63 20.36 2.77 o 3 5 1 1294.13 1308.86 18.16 o 4 5 1 680.44 699.15 15.61 o 5 5 1 18.12 19.10 3.70 o 6 5 1 1374.04 1317.82 20.76 o 7 5 1 1509.31 1487.67 25.54 o 8 5 1 309.09 323.42 9.98 o 9 5 1 173.40 148.99 7.96 o 10 5 1 229.97 228.88 10.38 o 11 5 1 441.12 411.55 12.83 o 12 5 1 3.42 4.85 4.82 o 13 5 1 2.18 1.19 4.42 o 14 5 1 15.66 20.76 6.74 o 15 5 1 78.52 63.34 9.82 o 16 5 1 84.32 100.83 14.05 o -15 6 1 35.07 18.68 9.39 o -14 6 1 1081.54 1113.25 27.92 o -13 6 1 18.36 22.86 7.47 o -12 6 1 378.08 343.55 13.92 o -11 6 1 1305.11 1285.09 24.77 o -10 6 1 2108.84 2127.83 36.54 o -9 6 1 263.63 253.58 10.88 o -8 6 1 21.62 24.44 4.97 o -7 6 1 952.87 955.20 19.14 o -6 6 1 964.48 919.21 19.23 o -5 6 1 833.04 792.60 16.32 o -4 6 1 3354.91 3239.49 43.38 o -3 6 1 2291.13 2262.82 43.90 o -2 6 1 4184.17 4187.25 66.15 o -1 6 1 1458.20 1370.83 21.91 o 0 6 1 1143.64 1173.47 19.42 o 1 6 1 2681.65 2576.05 40.83 o 2 6 1 2018.26 1952.66 28.37 o 3 6 1 777.32 822.77 16.64 o 4 6 1 904.89 924.39 17.82 o 5 6 1 254.12 264.14 9.71 o 6 6 1 29.00 16.41 4.44 o 7 6 1 87.97 102.89 8.65 o 8 6 1 1491.42 1462.69 29.48 o 9 6 1 538.35 523.57 16.53 o 10 6 1 105.37 125.05 11.11 o 11 6 1 0.36 3.17 5.45 o 12 6 1 615.00 612.92 22.62 o 13 6 1 969.51 982.23 28.54 o 14 6 1 883.34 903.67 27.99 o 15 6 1 280.72 279.70 17.67 o -13 7 1 302.97 348.96 21.80 o -12 7 1 124.01 133.03 13.42 o -11 7 1 42.14 36.36 8.22 o -10 7 1 5.28 9.49 6.71 o -9 7 1 0.29 5.62 6.50 o -8 7 1 45.38 51.08 8.67 o -7 7 1 93.26 92.12 9.58 o -6 7 1 538.79 532.20 16.22 o -5 7 1 317.95 284.63 13.50 o -4 7 1 139.26 148.14 9.38 o -3 7 1 6.17 5.42 4.65 o -2 7 1 590.89 581.36 25.65 o -1 7 1 58.50 66.61 11.78 o 0 7 1 323.22 309.41 11.91 o 1 7 1 196.88 178.35 13.72 o 2 7 1 18.43 14.99 4.65 o 3 7 1 91.11 91.50 7.05 o 4 7 1 12.18 7.80 4.04 o 5 7 1 29.01 25.97 5.81 o 6 7 1 178.04 206.84 11.12 o 7 7 1 297.51 290.42 12.78 o 8 7 1 0.43 10.87 5.67 o 9 7 1 51.25 64.22 7.97 o 10 7 1 39.99 41.25 14.31 o 11 7 1 10.12 7.83 7.71 o 12 7 1 265.48 288.59 17.85 o 13 7 1 917.09 962.07 29.63 o -11 8 1 1516.91 1609.23 47.97 o -10 8 1 991.41 992.85 32.85 o -9 8 1 180.50 178.55 14.37 o -8 8 1 146.87 147.91 12.88 o -7 8 1 4.49 14.89 7.15 o -6 8 1 233.50 253.39 14.40 o -5 8 1 57.92 51.62 8.82 o -4 8 1 527.19 520.18 19.18 o -3 8 1 521.41 585.06 21.37 o -2 8 1 270.76 248.99 15.80 o -1 8 1 10.34 11.00 5.83 o 0 8 1 857.92 823.68 24.29 o 1 8 1 1121.52 1113.26 28.94 o 2 8 1 747.79 718.27 22.37 o 3 8 1 24.03 35.95 8.15 o 4 8 1 15.11 18.25 7.12 o 5 8 1 30.26 36.11 7.86 o 6 8 1 151.31 167.51 12.71 o 7 8 1 686.48 656.72 22.86 o 8 8 1 1273.71 1272.26 39.22 o 9 8 1 1194.17 1278.61 39.77 o 10 8 1 439.94 450.37 32.96 o -6 9 1 0.81 0.00 7.09 o -5 9 1 139.87 149.19 25.48 o -4 9 1 94.39 95.57 13.40 o -3 9 1 168.28 148.30 14.71 o -2 9 1 0.87 5.13 7.15 o -1 9 1 13.85 20.13 7.55 o 0 9 1 0.53 0.30 6.84 o 1 9 1 163.70 193.08 14.21 o 2 9 1 262.10 312.12 16.89 o 3 9 1 242.86 252.06 18.12 o 4 9 1 37.16 49.93 11.14 o 5 9 1 104.21 116.10 18.09 o 6 9 1 45.21 56.86 15.19 o -19 0 2 92.77 110.65 17.55 o -18 0 2 408.42 412.34 26.06 o -17 0 2 8.18 9.11 9.46 o -16 0 2 75.30 60.13 9.63 o -15 0 2 450.69 469.56 24.24 o -14 0 2 71.00 54.74 12.68 o -13 0 2 20.99 22.91 10.36 o -12 0 2 1595.10 1574.49 27.30 o -11 0 2 1974.49 1939.03 37.16 o -10 0 2 4738.69 4627.95 71.51 o -9 0 2 7655.77 7539.21 149.40 o -8 0 2 4595.47 5031.91 48.68 o -7 0 2 3979.53 4478.67 122.55 o -6 0 2 5688.02 5861.01 56.64 o -5 0 2 4560.83 4707.50 84.24 o -4 0 2 26.48 66.88 16.44 o -3 0 2 9056.96 9784.24 343.06 o -2 0 2 29297.19 30915.16 280.61 o -1 0 2 4031.65 4182.51 18.91 o 0 0 2 43195.41 45662.94 1301.03 o 1 0 2 670.72 721.88 62.93 o 2 0 2 214.93 194.51 5.34 o 3 0 2 7524.93 8481.44 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