#------------------------------------------------------------------------------ #$Date: 2020-05-19 07:56:37 +0300 (Tue, 19 May 2020) $ #$Revision: 252170 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/21/2022121.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_2022121 _cell_angle_alpha 90.000 _cell_angle_beta 98.847 _cell_angle_gamma 90.000 _cell_length_a 18.4640 _cell_length_b 13.7652 _cell_length_c 9.3158 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.6720 _cod_data_source_file ku3263Isup2.hkl _cod_data_source_block I _shelx_title '1-(o-tolyl)biguanide chloride written by MoPro v18' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.32 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -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' '-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 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o 2 4 1 19081.05 19522.38 456.69 o -3 1 3 7410.23 7073.64 149.00 o 3 -1 2 31.44 24.81 3.70 o -3 -3 2 947.04 991.70 31.62 o 3 3 -1 1313.02 1278.10 34.12 o 3 -3 1 842.79 843.01 35.32 o -4 0 2 96452.95 100117.66 1188.41 o -4 0 -2 2952.05 2653.78 97.60 o 4 -2 -2 7621.61 8052.85 94.63 o 4 -2 1 31135.26 31033.50 481.88 o 5 -1 -2 12552.30 13129.42 147.43 o 5 1 -1 20.25 12.68 3.69 o -5 -1 0 26645.28 26098.56 282.33 o 5 1 1 10906.29 11267.94 150.80 o -5 3 0 3894.84 4076.14 79.14 o 6 0 0 3508.73 3470.48 85.64 o 0 -2 3 39389.46 39663.12 686.23 o 0 -4 2 8145.83 7976.18 183.41 o 1 -3 -3 516.65 507.30 14.41 o -1 5 1 1029.48 943.54 21.86 o -1 5 0 1270.82 1217.33 24.84 o -1 5 -1 736.76 792.15 17.92 o -2 2 3 4922.42 5031.09 126.64 o -2 -2 -3 28246.46 28595.63 744.45 o 2 -4 -2 7004.80 6386.30 169.57 o -2 -4 -2 909.07 876.60 48.16 o -3 1 -3 137.99 132.63 7.60 o 3 -3 2 1130.64 1125.98 35.79 o -3 -5 0 5231.51 5530.74 114.04 o -4 -2 3 6402.44 6803.20 152.84 o 4 2 2 221.35 264.90 11.11 o 4 -4 -1 1695.70 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22096.92 341.10 o 7 -1 -2 37.81 75.74 8.32 o -7 1 -1 32688.04 32001.33 640.67 o 7 -3 -1 1909.22 1855.26 51.50 o -7 -3 0 1148.39 1163.25 58.20 o 8 0 0 619.73 631.44 55.58 o 0 2 4 787.28 775.87 46.43 o 0 6 1 12461.44 12602.88 219.72 o -1 1 -4 383.45 372.94 24.63 o 2 0 4 116.68 208.45 23.49 o -2 2 4 3576.93 3662.36 132.19 o -2 4 -3 2238.37 2047.82 76.62 o -2 -6 1 5060.91 4981.75 136.81 o -2 -6 0 4718.04 4478.92 82.14 o -2 -6 -1 9373.51 9264.86 260.24 o -3 1 4 620.27 616.90 34.61 o -3 -3 -3 10469.73 10618.43 272.89 o 3 5 2 27.26 20.19 4.83 o -4 0 4 5305.06 5793.61 305.95 o 4 -2 3 733.28 630.65 21.02 o -4 -4 3 4137.84 4271.27 120.04 o -5 -1 -3 4797.91 4612.23 83.22 o 5 3 -3 9824.30 9947.72 190.82 o -5 -5 1 694.86 744.15 22.40 o 5 5 0 18271.10 18446.55 326.67 o 6 2 -3 7232.86 7557.16 112.05 o -6 2 -2 1179.61 1201.78 59.10 o -6 -4 2 4077.70 5620.11 618.45 o -6 4 -1 1518.68 1493.29 67.26 o -7 1 3 753.66 793.92 20.10 o 7 -1 2 169.00 154.28 12.21 o 7 3 -2 3066.48 3065.44 76.21 o 7 3 1 604.85 617.55 21.86 o 8 0 -2 9488.58 10467.53 154.34 o 8 2 -1 217.16 187.75 10.93 o 8 2 0 50.52 53.92 8.46 o 0 -6 -2 116.10 118.93 9.18 o 1 -3 -4 194.55 182.04 11.17 o 1 3 4 185.17 117.25 8.93 o -1 -5 3 580.70 597.18 46.89 o -1 5 -3 4489.01 4639.15 113.69 o 2 -2 4 3789.98 3889.92 127.10 o -2 6 2 3952.13 3811.92 131.55 o 3 1 4 6.65 10.80 3.53 o 3 3 -4 24.53 28.94 6.81 o -3 5 3 6486.61 6485.32 257.45 o -4 2 4 439.95 463.28 20.98 o 4 6 -1 9975.44 10013.74 165.71 o 4 -6 0 1489.02 1680.90 127.56 o -5 1 4 4467.38 4449.52 170.20 o 5 -5 -2 1420.29 1405.52 33.52 o 5 5 1 2736.17 2578.33 66.41 o 6 0 -4 348.78 363.12 29.34 o 8 2 -2 198.89 247.41 9.40 o 8 -2 1 8447.53 8609.05 144.00 o 9 -1 -1 413.06 385.33 22.54 o 9 1 0 141.49 134.48 10.25 o 0 4 4 7.47 5.24 7.45 o -1 -7 1 12431.25 12604.27 224.15 o 1 7 0 392.38 366.89 16.15 o -1 7 -1 556.25 543.08 16.62 o -2 4 4 1.11 4.64 3.29 o -2 -6 -2 2534.96 2338.32 60.43 o 3 -5 3 0.23 3.35 5.60 o -4 0 -4 4388.03 4514.18 142.70 o 4 -4 3 3015.92 2677.20 78.61 o 4 6 -2 28.42 35.10 5.67 o 4 6 1 444.54 383.36 24.53 o -5 -3 4 40.34 37.70 6.22 o 5 -3 3 11082.48 10702.18 224.04 o -5 5 -2 1646.98 1678.47 63.06 o 6 2 -4 112.95 118.93 10.25 o -6 -2 -3 10069.02 9943.48 180.15 o -6 4 3 638.90 672.03 15.61 o 6 -4 2 2090.60 2012.45 67.73 o 7 3 -3 662.94 679.98 22.97 o -7 -3 -2 929.88 1004.76 28.82 o 7 5 -1 345.34 348.18 18.49 o -7 -5 0 7941.38 7855.74 226.16 o 8 0 2 9469.50 9100.79 127.58 o -8 2 3 352.55 336.94 12.86 o 8 4 -1 177.35 143.80 14.17 o 8 -4 0 8177.74 7500.05 390.68 o 9 1 -2 2587.42 2559.02 47.48 o 9 -1 1 5371.77 5183.45 94.01 o 0 6 -3 8536.64 8493.48 284.90 o -1 1 5 19.02 22.57 10.28 o 1 7 -2 792.06 718.59 25.80 o -2 -2 5 655.70 662.59 50.22 o 2 4 4 17.43 12.20 3.85 o 2 6 -3 293.47 275.02 17.13 o 3 1 -5 119.16 95.71 15.08 o 3 -3 4 2503.38 2372.38 104.78 o -3 7 1 126.30 133.01 14.74 o 3 7 0 5632.58 5585.63 84.80 o -3 7 -1 11404.13 11667.79 348.86 o 4 -2 4 1922.98 1962.20 50.45 o -4 -4 4 3119.20 2970.98 122.66 o 4 6 2 31.54 31.72 8.27 o 5 -1 4 799.06 788.11 26.65 o -5 -5 3 2076.50 2013.96 73.43 o 6 6 -1 35.80 35.95 6.37 o -6 -6 0 4353.15 4333.84 109.80 o -7 -1 4 8122.27 8366.34 114.89 o 7 1 3 1038.09 1115.41 21.14 o -7 -5 2 7677.24 7397.10 138.14 o 7 -5 1 1073.68 978.79 57.11 o 8 -2 2 684.00 603.26 57.53 o -8 4 2 2536.38 2571.24 55.79 o -8 4 -1 4084.58 3695.87 146.00 o 9 1 -3 17196.75 17593.19 209.78 o -9 -3 2 1.87 12.87 7.08 o -9 -3 1 109.50 120.26 8.00 o 9 3 0 326.11 243.09 18.38 o 10 0 0 3017.31 2814.20 118.35 o 0 -2 5 7025.94 7028.33 232.38 o 1 -1 5 2954.91 3191.00 99.04 o -1 -5 4 2472.49 2345.47 158.52 o -1 5 -4 1767.78 1594.07 93.31 o 1 -7 2 777.49 792.85 36.47 o -2 6 -3 10897.12 10845.56 527.64 o -3 5 4 745.81 773.12 33.99 o -3 -7 2 2012.41 1993.01 55.05 o -4 -2 5 1860.33 1915.36 75.81 o 4 6 -3 4101.72 4071.41 150.25 o -5 -1 5 4865.70 4954.89 259.31 o 5 7 0 2048.53 1926.81 99.32 o 6 -4 3 137.66 112.41 6.62 o 6 -6 -2 1363.88 1320.37 41.85 o 6 6 1 2.51 4.15 8.22 o 7 3 -4 2194.53 2097.93 59.92 o -8 0 4 12757.21 12930.46 201.70 o 9 1 2 359.49 317.06 16.12 o 9 -3 1 10871.44 10377.37 310.16 o -10 0 2 0.02 97.13 31.39 o -10 -2 2 111.04 96.01 14.94 o -10 2 1 2948.06 2968.83 34.60 o -10 -2 0 5659.78 5424.32 247.39 o 0 8 0 8120.41 8095.95 303.55 o 0 8 1 704.26 710.56 27.99 o -1 -3 5 11382.73 11422.90 418.09 o 1 3 5 159.68 114.55 13.79 o 2 -2 5 2775.26 2939.68 133.18 o -2 -8 1 735.26 699.44 27.87 o -2 -8 0 2848.51 2840.14 70.84 o 3 -1 5 2600.02 2487.30 97.65 o 3 -3 -5 185.32 179.61 24.70 o -3 7 -2 626.92 603.19 22.70 o -4 -4 -4 5380.04 5426.65 79.09 o 5 -3 4 3088.48 3289.94 77.51 o -5 -5 4 24.93 21.77 6.06 o 5 -5 3 22.46 20.48 6.33 o 5 -7 -1 163.72 138.95 12.68 o 5 7 1 1155.95 1103.84 41.39 o -6 0 -4 5049.32 5260.06 141.86 o -6 4 4 325.37 304.13 18.06 o 7 -3 3 6536.02 6631.05 324.52 o -7 -5 3 564.86 530.52 42.72 o 7 -5 2 1544.88 1541.77 52.90 o -8 -2 4 15.51 208.72 96.11 o -8 -4 3 12.59 12.84 3.74 o 8 -4 2 83.67 90.14 19.26 o 9 3 -3 1801.48 1885.22 48.30 o 10 -2 1 951.44 918.73 44.89 o 0 -4 -5 1990.06 1810.27 56.66 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223.38 o -7 -3 -4 26.70 14.76 6.03 o 7 7 1 267.83 227.74 18.49 o 8 0 4 442.86 543.38 35.95 o -8 2 5 2461.91 2445.43 61.01 o 8 6 -3 923.32 919.70 34.92 o -9 3 -3 1257.15 1280.88 26.71 o 9 5 -3 49.96 64.68 13.97 o 10 2 -4 355.50 322.88 23.59 o -10 -4 3 34.51 32.64 6.11 o 11 -3 1 855.46 910.26 48.92 o -12 0 2 11809.69 12041.59 292.81 o 12 0 0 561.82 756.72 84.38 o 12 2 -1 103.67 95.92 9.72 o -1 -3 6 2741.04 2758.73 85.63 o 1 7 4 3.10 36.28 32.69 o 2 0 6 9212.86 8017.89 771.33 o -2 -8 -3 652.86 564.91 63.66 o -3 3 6 4807.00 5008.16 223.32 o -3 -7 4 71.37 78.15 21.01 o -3 -9 1 106.88 88.62 20.45 o 3 -9 0 0.15 27.15 7.86 o -4 4 -5 23.33 15.41 5.55 o 4 6 4 173.03 154.98 14.33 o 4 -8 -3 279.97 266.44 33.99 o 5 3 5 8.58 25.96 8.94 o -5 -5 5 2050.20 2058.54 113.68 o -5 -7 -3 873.93 869.14 68.68 o 6 0 -6 0.10 14.17 29.85 o -6 -8 2 1282.71 1240.81 52.74 o -6 -8 -1 274.49 279.83 16.97 o 8 -2 4 63.79 53.63 9.74 o 8 -6 2 35.89 24.69 7.57 o -9 -1 5 148.54 151.53 12.28 o -9 5 -2 4025.78 4008.89 121.45 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