#------------------------------------------------------------------------------ #$Date: 2019-04-13 05:16:55 +0300 (Sat, 13 Apr 2019) $ #$Revision: 214626 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/29/2242900.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_2242900 _cell_angle_alpha 90.000 _cell_angle_beta 99.560 _cell_angle_gamma 90.000 _cell_length_a 26.6755 _cell_length_b 9.3259 _cell_length_c 10.0405 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7473 _cod_data_source_file hb7814Isup2.hkl _cod_data_source_block I _shelx_title ' Cl' _shelx_refln_list_code 4 _shelx_f_calc_maximum 487.59 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz '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, -y, -z' 'x, -y, 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 _refln_observed_status 2 0 0 1.98 -1.14 1.14 o 4 0 0 19066.05 20140.30 240.01 o 6 0 0 21.10 9.89 3.42 o 8 0 0 18814.79 19926.31 371.04 o 10 0 0 101.74 85.16 7.17 o 12 0 0 9008.79 9444.17 133.11 o 14 0 0 1213.86 1329.63 26.21 o 16 0 0 2986.73 3268.88 47.81 o 18 0 0 1191.50 1178.96 28.65 o 20 0 0 30369.14 30432.38 363.91 o 22 0 0 56.48 90.93 9.74 o 24 0 0 17243.19 16937.14 211.29 o 26 0 0 427.82 465.45 21.47 o 28 0 0 1335.34 1312.81 69.21 o 30 0 0 76.45 87.01 23.73 o 32 0 0 251.12 225.43 37.57 o 34 0 0 640.27 620.91 61.30 o 1 1 0 18.10 13.16 2.00 o 3 1 0 112.29 107.68 2.59 o 5 1 0 0.32 -2.20 2.20 o 7 1 0 5446.02 5559.62 62.64 o 9 1 0 2574.04 2631.08 30.91 o 11 1 0 2241.23 2157.88 29.94 o 13 1 0 846.22 979.14 24.13 o 15 1 0 1050.03 1205.47 18.06 o 17 1 0 1008.76 1038.11 20.60 o 19 1 0 1937.63 2027.18 36.55 o 21 1 0 3167.47 3087.81 39.14 o 23 1 0 1944.88 1962.39 30.96 o 25 1 0 380.71 418.70 16.36 o 27 1 0 312.46 326.38 17.02 o 29 1 0 628.66 567.84 20.01 o 31 1 0 157.26 165.72 18.62 o 33 1 0 72.94 108.57 20.83 o 35 1 0 229.29 274.10 53.39 o 0 2 0 3618.62 3678.55 52.10 o 2 2 0 16892.53 17195.65 208.93 o 4 2 0 47.66 53.52 3.12 o 6 2 0 564.91 531.28 8.72 o 8 2 0 2520.09 2530.89 33.90 o 10 2 0 9462.14 9770.97 92.75 o 12 2 0 4.92 1.13 2.90 o 14 2 0 60.71 63.53 4.60 o 16 2 0 2093.18 2170.71 31.05 o 18 2 0 3519.22 3397.51 41.54 o 20 2 0 725.07 691.06 17.25 o 22 2 0 146.52 119.09 10.23 o 24 2 0 390.19 388.71 18.03 o 26 2 0 430.91 347.81 17.99 o 28 2 0 254.20 255.20 15.17 o 30 2 0 1679.32 1651.19 38.39 o 32 2 0 276.00 278.42 19.22 o 34 2 0 241.98 226.04 22.31 o 1 3 0 10963.14 11290.25 120.19 o 3 3 0 152.06 201.05 6.28 o 5 3 0 5922.87 5690.99 58.11 o 7 3 0 1366.53 1296.96 23.93 o 9 3 0 2509.07 2823.61 32.64 o 11 3 0 719.32 641.59 11.70 o 13 3 0 338.77 234.57 6.79 o 15 3 0 7979.83 8129.24 78.88 o 17 3 0 60.42 48.52 5.53 o 19 3 0 236.49 232.65 11.62 o 21 3 0 175.07 186.44 13.08 o 23 3 0 2.87 -2.57 7.37 o 25 3 0 834.30 808.24 24.15 o 27 3 0 30.21 19.50 8.82 o 29 3 0 244.30 236.20 17.04 o 31 3 0 918.11 954.86 29.59 o 33 3 0 3.92 3.59 9.11 o 0 4 0 7732.84 7937.14 112.20 o 2 4 0 1.13 2.21 3.09 o 4 4 0 354.79 307.89 14.68 o 6 4 0 137.47 123.19 5.24 o 8 4 0 2972.45 3024.57 44.46 o 10 4 0 2814.51 2773.35 37.13 o 12 4 0 824.93 807.45 17.83 o 14 4 0 25.57 30.46 4.49 o 16 4 0 584.59 574.46 18.42 o 18 4 0 305.14 339.12 16.29 o 20 4 0 1864.74 1874.36 37.51 o 22 4 0 920.50 854.33 24.95 o 24 4 0 33.47 27.50 8.82 o 26 4 0 4.85 14.35 8.82 o 28 4 0 394.62 392.47 21.00 o 30 4 0 180.55 170.12 16.29 o 32 4 0 60.35 63.36 12.98 o 1 5 0 15715.70 16034.15 156.24 o 3 5 0 2011.86 2115.01 28.38 o 5 5 0 2676.03 2304.24 25.82 o 7 5 0 4424.06 4174.50 46.26 o 9 5 0 3022.31 2917.88 45.67 o 11 5 0 6.38 22.04 5.96 o 13 5 0 10771.12 10632.21 121.89 o 15 5 0 1158.28 1217.16 27.97 o 17 5 0 1.52 -1.24 6.81 o 19 5 0 2882.49 2752.69 48.90 o 21 5 0 4092.71 3948.99 64.71 o 23 5 0 1646.45 1626.42 37.05 o 25 5 0 124.87 148.61 14.01 o 27 5 0 2.36 0.66 8.73 o 29 5 0 1943.51 1933.39 44.19 o 31 5 0 47.45 26.00 12.28 o 0 6 0 151.99 201.90 20.09 o 2 6 0 6842.00 6768.59 71.13 o 4 6 0 585.99 617.17 13.49 o 6 6 0 669.56 672.91 14.38 o 8 6 0 2252.92 2309.57 32.13 o 10 6 0 4165.02 4189.43 62.50 o 12 6 0 304.77 273.92 17.71 o 14 6 0 0.12 5.26 7.04 o 16 6 0 5.28 -0.41 7.29 o 18 6 0 3954.17 3632.58 60.25 o 20 6 0 18.75 30.58 9.42 o 22 6 0 33.96 40.58 11.42 o 24 6 0 670.94 652.09 24.21 o 26 6 0 364.08 373.05 21.49 o 28 6 0 239.10 246.73 18.98 o 30 6 0 480.28 508.06 26.41 o 1 7 0 0.14 1.14 4.39 o 3 7 0 237.92 225.86 9.02 o 5 7 0 823.05 766.88 16.07 o 7 7 0 3516.41 3579.16 53.44 o 9 7 0 267.87 268.94 17.05 o 11 7 0 4266.12 4287.92 66.19 o 13 7 0 1124.28 1130.16 27.89 o 15 7 0 623.95 637.16 33.80 o 17 7 0 134.84 123.47 12.80 o 19 7 0 692.85 680.43 24.83 o 21 7 0 3.57 -3.95 8.90 o 23 7 0 1047.27 1015.31 30.63 o 25 7 0 1.44 -8.82 8.82 o 27 7 0 63.67 98.87 14.31 o 29 7 0 1.50 9.61 11.21 o 0 8 0 1034.31 1003.03 26.82 o 2 8 0 627.47 547.79 13.80 o 4 8 0 850.34 843.22 25.40 o 6 8 0 207.01 210.65 13.79 o 8 8 0 1284.87 1258.72 33.11 o 10 8 0 104.94 77.38 11.64 o 12 8 0 8.78 27.18 8.82 o 14 8 0 687.42 647.84 22.71 o 16 8 0 1173.32 1159.34 31.38 o 18 8 0 960.36 962.07 38.76 o 20 8 0 6.95 -9.12 9.12 o 22 8 0 68.96 63.95 21.69 o 24 8 0 81.33 95.39 14.01 o 26 8 0 34.31 35.83 13.20 o 1 9 0 152.11 137.64 9.87 o 3 9 0 477.61 471.75 18.08 o 5 9 0 206.98 200.21 13.79 o 7 9 0 7.22 4.02 8.02 o 9 9 0 892.18 906.56 54.70 o 11 9 0 652.98 672.83 27.00 o 13 9 0 32.26 26.80 10.62 o 15 9 0 214.97 208.19 24.10 o 17 9 0 35.48 25.14 14.27 o 19 9 0 145.70 169.26 16.24 o 21 9 0 16.81 -0.29 10.60 o 23 9 0 89.96 64.12 14.07 o 0 10 0 3116.12 3070.54 108.76 o 2 10 0 20.41 19.02 10.15 o 4 10 0 17.27 16.39 9.70 o 6 10 0 56.93 42.92 10.35 o 8 10 0 2064.08 2047.36 42.24 o 10 10 0 265.13 265.43 19.69 o 12 10 0 932.79 1013.47 39.75 o 14 10 0 11.54 11.73 11.62 o 16 10 0 832.03 931.89 34.62 o 18 10 0 190.55 207.45 20.79 o 20 10 0 1164.62 1196.11 41.82 o 1 11 0 694.59 692.82 35.63 o 3 11 0 75.87 71.56 34.60 o 5 11 0 6.04 8.66 14.63 o 7 11 0 172.39 160.89 14.69 o 9 11 0 283.40 350.31 20.69 o 11 11 0 1058.10 1095.70 32.35 o 13 11 0 202.52 188.92 17.49 o 15 11 0 198.77 219.48 18.75 o 0 12 0 251.40 247.18 39.55 o 2 12 0 43.36 85.28 20.24 o 4 12 0 46.89 33.14 17.44 o 6 12 0 285.09 300.06 44.49 o 8 12 0 0.00 16.77 16.03 o -35 1 1 354.10 312.18 36.58 o -33 1 1 36.13 27.68 13.70 o -31 1 1 207.09 225.98 20.79 o -29 1 1 42.50 45.49 8.77 o -27 1 1 2274.90 2250.31 57.37 o -25 1 1 0.38 -0.69 6.45 o -23 1 1 450.53 462.25 14.74 o -21 1 1 284.95 283.73 10.58 o -19 1 1 4194.30 4251.37 49.05 o -17 1 1 200.68 227.77 9.14 o -15 1 1 179.01 160.87 6.61 o -13 1 1 431.93 272.90 9.14 o -11 1 1 4342.82 4259.90 45.37 o -9 1 1 6878.11 7065.25 71.05 o -7 1 1 5963.35 6079.66 60.86 o -5 1 1 136.15 169.87 4.85 o -3 1 1 52.90 54.86 1.99 o -1 1 1 1.24 -4.15 4.15 o 1 1 1 26.36 31.40 2.01 o 3 1 1 94.34 98.71 3.70 o 5 1 1 723.75 699.52 10.32 o 7 1 1 12947.15 13613.63 134.11 o 9 1 1 5071.95 5285.47 68.98 o 11 1 1 3050.28 3483.28 66.32 o 13 1 1 1292.27 1396.16 24.76 o 15 1 1 7599.23 7968.40 84.28 o 17 1 1 1.33 1.91 4.07 o 19 1 1 729.87 737.37 16.06 o 21 1 1 623.57 563.85 13.89 o 23 1 1 829.10 836.02 17.41 o 25 1 1 35.36 29.34 6.96 o 27 1 1 2142.14 2196.59 36.11 o 29 1 1 149.14 144.73 13.79 o 31 1 1 317.64 302.19 27.30 o 33 1 1 1.88 2.97 13.98 o -34 2 1 97.39 110.26 17.79 o -32 2 1 800.33 873.02 29.00 o -30 2 1 1.11 5.09 7.90 o -28 2 1 145.21 184.05 20.26 o -26 2 1 0.25 2.60 7.73 o -24 2 1 10715.79 10491.67 139.22 o -22 2 1 683.28 666.58 18.13 o -20 2 1 662.30 692.29 14.61 o -18 2 1 7.21 8.97 4.09 o -16 2 1 6267.87 6238.19 66.65 o -14 2 1 250.59 284.31 10.61 o -12 2 1 1428.72 1545.33 24.20 o -10 2 1 99.91 98.51 4.59 o -8 2 1 32198.72 32363.56 385.40 o -6 2 1 1087.80 1047.18 18.27 o -4 2 1 95804.70 96539.53 1136.33 o -2 2 1 7.69 -2.85 2.85 o 0 2 1 108273.50 107428.02 1544.94 o 2 2 1 422.67 414.81 7.90 o 4 2 1 15030.98 15019.60 160.09 o 6 2 1 3277.13 3261.89 43.85 o 8 2 1 52.92 56.54 4.72 o 10 2 1 393.30 475.73 9.94 o 12 2 1 15591.94 16303.82 162.65 o 14 2 1 26.00 16.56 4.52 o 16 2 1 1475.63 1339.82 21.35 o 18 2 1 1029.49 1033.17 20.01 o 20 2 1 21608.86 21391.45 214.70 o 22 2 1 27.18 25.17 7.52 o 24 2 1 1.84 4.38 6.57 o 26 2 1 473.20 464.84 20.21 o 28 2 1 80.11 84.62 10.05 o 30 2 1 27.63 21.09 8.59 o 32 2 1 1038.49 1021.57 37.64 o 34 2 1 166.84 178.80 21.98 o -33 3 1 13.31 9.71 9.37 o -31 3 1 189.28 162.39 15.69 o -29 3 1 1956.63 1988.32 42.64 o -27 3 1 254.52 244.42 16.24 o -25 3 1 1449.70 1335.65 31.83 o -23 3 1 2089.42 2027.07 68.21 o -21 3 1 1815.47 1732.81 38.82 o -19 3 1 2102.98 2022.37 37.70 o -17 3 1 7920.16 8009.61 94.12 o -15 3 1 363.45 281.16 10.66 o -13 3 1 398.97 441.08 11.04 o -11 3 1 5753.37 6160.27 72.29 o -9 3 1 5735.97 5572.18 84.04 o -7 3 1 4144.96 3943.75 53.32 o -5 3 1 387.48 318.04 7.69 o -3 3 1 16263.69 16301.88 171.75 o -1 3 1 13803.25 14072.15 149.15 o 1 3 1 14681.32 14771.50 141.83 o 3 3 1 2411.61 2175.54 27.35 o 5 3 1 2451.54 2372.56 25.43 o 7 3 1 3477.80 3671.07 47.55 o 9 3 1 4175.63 4486.54 49.05 o 11 3 1 1295.66 1084.67 19.90 o 13 3 1 12603.39 13088.25 133.08 o 15 3 1 1892.09 1939.51 27.35 o 17 3 1 4380.64 4358.78 47.06 o 19 3 1 942.99 934.34 18.97 o 21 3 1 2042.78 1913.82 29.80 o 23 3 1 1.07 -1.66 7.02 o 25 3 1 1811.22 1821.99 39.39 o 27 3 1 2.39 6.69 8.36 o 29 3 1 41.17 49.96 16.84 o 31 3 1 44.98 54.64 10.39 o 33 3 1 1904.91 1939.01 40.92 o -32 4 1 162.69 159.93 16.41 o -30 4 1 24.25 26.67 10.60 o -28 4 1 47.73 35.08 10.54 o -26 4 1 196.31 201.59 15.77 o -24 4 1 1565.41 1458.92 34.08 o -22 4 1 5303.84 4945.27 75.51 o -20 4 1 1055.26 1158.97 27.84 o -18 4 1 1337.72 1281.19 29.40 o -16 4 1 1552.76 1609.12 31.83 o -14 4 1 4018.17 3976.24 59.02 o -12 4 1 0.29 2.41 5.14 o -10 4 1 5856.85 6297.55 83.93 o -8 4 1 79.11 106.81 9.13 o -6 4 1 11327.95 11242.08 103.43 o -4 4 1 3396.24 3418.93 46.24 o -2 4 1 12292.50 12921.10 138.37 o 0 4 1 1373.23 1431.52 18.72 o 2 4 1 27622.40 28624.50 300.07 o 4 4 1 340.63 322.87 12.15 o 6 4 1 10143.85 10400.65 104.66 o 8 4 1 1210.20 1302.57 22.51 o 10 4 1 4810.67 4700.35 47.58 o 12 4 1 17.47 4.66 3.40 o 14 4 1 1550.57 1414.26 21.85 o 16 4 1 5.04 12.04 5.24 o 18 4 1 966.92 819.73 17.16 o 20 4 1 1976.65 1878.86 37.30 o 22 4 1 6483.74 6349.29 92.56 o 24 4 1 67.33 50.86 10.11 o 26 4 1 221.80 243.13 16.54 o 28 4 1 86.23 110.32 22.26 o 30 4 1 1843.07 1888.38 43.47 o 32 4 1 1.38 3.85 11.05 o -31 5 1 380.45 392.93 23.22 o -29 5 1 182.60 173.12 15.82 o -27 5 1 187.76 149.78 14.78 o -25 5 1 153.98 166.55 14.52 o -23 5 1 0.07 -1.00 7.82 o -21 5 1 61.58 97.84 13.14 o -19 5 1 8.23 23.20 13.83 o -17 5 1 203.46 221.47 14.01 o -15 5 1 1666.65 1690.99 33.34 o -13 5 1 217.91 267.69 14.07 o -11 5 1 720.93 772.11 21.96 o -9 5 1 198.76 205.59 11.10 o -7 5 1 1752.56 1760.22 20.40 o -5 5 1 1111.13 1279.31 18.08 o -3 5 1 839.32 984.81 16.60 o -1 5 1 3307.49 3458.35 39.13 o 1 5 1 24.95 41.68 4.89 o 3 5 1 0.58 -3.62 3.62 o 5 5 1 594.49 571.98 12.48 o 7 5 1 6.25 13.09 3.79 o 9 5 1 984.97 1165.37 20.29 o 11 5 1 2055.14 2143.91 29.63 o 13 5 1 443.51 438.20 16.33 o 15 5 1 68.24 80.63 9.54 o 17 5 1 173.38 154.38 12.58 o 19 5 1 573.40 565.12 20.01 o 21 5 1 378.74 419.91 19.74 o 23 5 1 705.00 638.84 24.55 o 25 5 1 200.46 212.68 16.29 o 27 5 1 33.35 19.97 9.81 o 29 5 1 19.30 20.08 10.81 o 31 5 1 212.89 184.56 23.12 o -30 6 1 70.72 65.68 13.67 o -28 6 1 129.51 104.36 14.01 o -26 6 1 348.40 339.68 27.69 o -24 6 1 231.65 208.80 16.05 o -22 6 1 533.29 508.30 22.98 o -20 6 1 834.55 822.47 26.83 o -18 6 1 1042.99 1029.27 27.18 o -16 6 1 8.05 15.01 7.82 o -14 6 1 447.51 406.89 17.76 o -12 6 1 203.25 168.23 12.09 o -10 6 1 57.42 59.60 8.90 o -8 6 1 844.15 760.89 14.62 o -6 6 1 966.05 851.91 14.65 o -4 6 1 686.79 812.84 19.76 o -2 6 1 971.92 948.27 16.04 o 0 6 1 0.05 3.56 3.79 o 2 6 1 2607.79 2405.40 30.50 o 4 6 1 946.92 913.07 15.74 o 6 6 1 419.18 415.27 16.61 o 8 6 1 3.57 2.50 3.67 o 10 6 1 34.44 21.20 6.26 o 12 6 1 20.24 28.85 7.82 o 14 6 1 4091.93 4127.84 64.46 o 16 6 1 634.44 646.07 20.96 o 18 6 1 26.52 30.45 8.82 o 20 6 1 603.56 566.53 21.72 o 22 6 1 1491.48 1442.52 59.71 o 24 6 1 0.85 16.84 9.81 o 26 6 1 176.73 166.94 15.77 o 28 6 1 333.62 356.35 21.92 o 30 6 1 77.04 49.85 13.30 o -29 7 1 825.28 901.75 33.68 o -27 7 1 81.91 60.83 13.21 o -25 7 1 6.81 -3.92 8.89 o -23 7 1 1898.62 1906.57 43.23 o -21 7 1 512.63 529.14 29.74 o -19 7 1 78.05 72.95 11.10 o -17 7 1 675.22 679.63 22.98 o -15 7 1 1138.70 1094.17 28.17 o -13 7 1 26.59 22.04 8.36 o -11 7 1 10.56 3.46 6.92 o -9 7 1 7865.84 7645.93 120.48 o -7 7 1 265.08 287.06 28.51 o -5 7 1 67.76 71.82 6.65 o -3 7 1 4328.99 4510.06 51.59 o -1 7 1 125.17 126.56 7.64 o 1 7 1 2149.16 2318.30 30.91 o 3 7 1 633.33 617.25 12.82 o 5 7 1 4795.69 4632.21 49.14 o 7 7 1 44.18 46.40 7.82 o 9 7 1 508.03 490.41 18.62 o 11 7 1 2959.83 2821.28 48.64 o 13 7 1 333.91 332.67 17.53 o 15 7 1 503.13 549.75 22.54 o 17 7 1 1141.69 1137.99 36.53 o 19 7 1 193.96 185.22 16.55 o 21 7 1 751.44 668.73 24.21 o 23 7 1 162.29 148.54 15.06 o 25 7 1 981.02 1073.14 32.82 o 27 7 1 5.91 14.54 11.03 o -26 8 1 73.43 88.78 14.21 o -24 8 1 331.38 324.24 21.46 o -22 8 1 819.95 847.07 28.91 o -20 8 1 54.91 56.13 11.80 o -18 8 1 1356.61 1304.83 44.81 o -16 8 1 3006.95 2899.91 55.06 o -14 8 1 141.09 132.81 12.80 o -12 8 1 545.54 495.29 31.95 o -10 8 1 15.06 12.82 8.37 o -8 8 1 1799.99 1767.88 54.13 o -6 8 1 1647.67 1552.37 36.90 o -4 8 1 652.07 657.55 19.97 o -2 8 1 216.84 198.82 9.74 o 0 8 1 1180.42 1134.49 20.38 o 2 8 1 2760.87 2818.84 36.95 o 4 8 1 3077.73 2907.91 38.16 o 6 8 1 68.60 77.47 8.74 o 8 8 1 712.94 671.35 24.34 o 10 8 1 162.98 160.62 14.43 o 12 8 1 2887.33 2954.52 60.12 o 14 8 1 1667.73 1647.11 37.07 o 16 8 1 380.24 383.00 20.25 o 18 8 1 118.97 91.20 12.33 o 20 8 1 291.76 296.03 18.98 o 22 8 1 189.10 212.08 25.97 o 24 8 1 279.34 263.08 19.74 o 26 8 1 99.80 96.12 15.30 o -23 9 1 36.31 29.80 12.80 o -21 9 1 90.57 106.10 14.73 o -19 9 1 1601.70 1735.17 41.75 o -17 9 1 655.68 623.03 25.62 o -15 9 1 32.93 28.11 10.35 o -13 9 1 793.97 817.43 47.25 o -11 9 1 3529.69 3365.40 66.97 o -9 9 1 25.33 14.53 9.47 o -7 9 1 235.46 258.91 15.30 o -5 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