#------------------------------------------------------------------------------ #$Date: 2019-05-22 07:40:51 +0300 (Wed, 22 May 2019) $ #$Revision: 215397 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/29/2242949.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_2242949 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 15.3140 _cell_length_b 15.3140 _cell_length_c 25.7360 _exptl_crystal_F_000 2656.00 _reflns_d_resolution_high 0.7951 _cod_data_source_file zl2756Isup2.hkl _cod_data_source_block I _shelx_title ' hsy1cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 599.87 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 0 2 0 55733.82 51631.82 642.50 o 2 2 0 34511.46 30918.81 390.56 o -2 4 0 359839.22 343609.94 3923.25 o 0 4 0 10720.62 11154.04 148.55 o 2 4 0 12029.56 11058.68 151.73 o 4 4 0 9890.89 9350.96 132.89 o -4 6 0 12751.31 11802.78 167.33 o -2 6 0 5067.57 5661.28 85.67 o 0 6 0 7643.89 6877.18 97.83 o 2 6 0 23582.50 21878.64 266.90 o 4 6 0 11080.96 10959.91 157.87 o 6 6 0 1105.30 1335.50 111.14 o -6 8 0 120.31 156.39 32.73 o -4 8 0 35245.76 35546.91 489.81 o -2 8 0 286.60 333.60 33.04 o 0 8 0 1327.62 1437.36 46.21 o 2 8 0 544.85 698.82 37.50 o 4 8 0 5166.33 4780.73 95.06 o 6 8 0 650.12 602.80 45.66 o 8 8 0 973.32 1034.98 54.83 o -8 10 0 2238.90 2361.76 117.81 o -6 10 0 7198.65 7219.75 155.63 o -4 10 0 1409.81 1358.94 63.04 o -2 10 0 1944.18 2108.79 79.78 o 0 10 0 5364.13 5329.58 115.33 o 2 10 0 357.74 396.83 43.53 o 4 10 0 1.96 -19.09 34.88 o 6 10 0 12990.75 13095.12 236.18 o 8 10 0 11919.74 11665.65 247.69 o 10 10 0 1611.14 1417.51 98.98 o -10 12 0 187.09 179.80 67.46 o -8 12 0 381.41 384.65 68.27 o -6 12 0 1248.64 1242.36 91.61 o -4 12 0 1944.91 1979.15 94.29 o -2 12 0 6601.17 6491.89 148.63 o 0 12 0 4.17 -37.05 37.05 o 2 12 0 854.22 853.60 65.75 o 4 12 0 4844.26 4926.33 143.11 o 6 12 0 279.80 343.15 70.42 o 8 12 0 2300.35 2347.71 146.33 o 10 12 0 174.82 177.29 64.01 o 12 12 0 522.93 875.90 117.11 o -12 14 0 1.21 37.55 90.08 o -10 14 0 188.25 137.56 96.20 o -8 14 0 277.70 144.97 79.96 o -6 14 0 85.68 137.26 71.04 o -4 14 0 303.90 200.13 71.23 o -2 14 0 1123.61 1188.89 91.89 o 0 14 0 97.62 136.57 60.02 o 2 14 0 0.30 -60.17 60.17 o 4 14 0 170.07 240.71 81.33 o 6 14 0 1642.87 1949.72 130.69 o 8 14 0 21.31 12.32 60.17 o 10 14 0 16.80 61.46 80.83 o 12 14 0 15.63 -80.11 94.08 o -10 16 0 1.79 73.01 176.92 o -8 16 0 561.51 528.06 115.32 o -6 16 0 218.52 71.47 77.38 o -4 16 0 198.93 207.44 71.21 o -2 16 0 234.22 208.49 70.26 o 0 16 0 16.14 -36.10 69.93 o 2 16 0 375.26 283.44 80.43 o 4 16 0 1.23 160.46 75.47 o 6 16 0 106.19 67.81 96.62 o 8 16 0 0.18 -85.94 85.94 o 10 16 0 66.97 47.09 102.70 o -6 18 0 2.08 73.53 171.80 o -4 18 0 1.48 -18.31 98.87 o -2 18 0 119.81 155.25 80.38 o 0 18 0 71.39 64.86 87.92 o 2 18 0 68.23 94.59 103.79 o 4 18 0 873.99 1099.20 146.27 o 6 18 0 44.36 -113.96 113.96 o 0 1 1 8847.63 9049.66 134.03 o -1 2 1 9379.26 8787.48 76.31 o 1 2 1 20941.25 20084.28 163.20 o -2 3 1 16714.84 15621.51 138.43 o 0 3 1 147.98 210.85 11.12 o 2 3 1 5267.03 5082.12 52.05 o -3 4 1 891.52 1044.65 23.22 o -1 4 1 205165.06 198416.86 1635.86 o 1 4 1 4901.95 4465.92 47.03 o 3 4 1 5713.14 5570.92 66.91 o -4 5 1 128.30 145.90 15.13 o -2 5 1 446.06 442.34 22.05 o 0 5 1 8276.42 8162.63 79.50 o 2 5 1 1560.78 1504.67 29.93 o 4 5 1 6297.16 6285.64 73.07 o -5 6 1 199.96 193.96 19.16 o -3 6 1 77.90 53.95 14.50 o -1 6 1 223.50 191.08 15.33 o 1 6 1 577.21 516.10 19.32 o 3 6 1 3627.16 3532.33 47.25 o 5 6 1 487.51 739.60 34.59 o -6 7 1 1.13 -17.68 17.68 o -4 7 1 2654.11 2770.79 48.52 o -2 7 1 188.91 173.92 18.24 o 0 7 1 732.52 860.64 24.84 o 2 7 1 429.12 358.14 19.95 o 4 7 1 0.18 -16.28 16.28 o 6 7 1 4217.89 4034.72 61.60 o -7 8 1 7.52 0.96 19.69 o -5 8 1 1981.02 1926.39 49.23 o -3 8 1 12465.89 12080.63 129.74 o -1 8 1 1589.62 1747.30 40.26 o 1 8 1 3501.22 3619.99 53.65 o 3 8 1 577.20 657.22 26.33 o 5 8 1 1934.63 2026.84 48.91 o 7 8 1 3303.94 3435.70 64.11 o -8 9 1 2981.29 2732.14 62.64 o -6 9 1 0.05 4.37 22.45 o -4 9 1 4.35 -17.51 20.70 o -2 9 1 39.83 60.10 21.23 o 0 9 1 6092.34 5826.32 73.27 o 2 9 1 45.91 13.72 19.65 o 4 9 1 3573.42 3767.08 72.75 o 6 9 1 30.39 94.69 24.11 o 8 9 1 258.75 237.31 28.77 o -9 10 1 4304.98 4395.68 112.66 o -7 10 1 151.37 207.92 35.08 o -5 10 1 460.42 545.51 33.52 o -3 10 1 1642.13 1667.40 49.34 o -1 10 1 231.05 199.61 23.70 o 1 10 1 1150.44 1148.91 38.76 o 3 10 1 361.18 370.31 32.17 o 5 10 1 1405.43 1427.27 47.45 o 7 10 1 758.06 685.10 37.55 o 9 10 1 1660.10 1672.95 71.80 o -10 11 1 279.32 308.20 48.60 o -8 11 1 1572.67 1395.08 71.67 o -6 11 1 3171.56 3237.65 74.92 o -4 11 1 3929.34 4057.28 80.42 o -2 11 1 203.66 158.12 28.01 o 0 11 1 1837.17 1851.33 49.01 o 2 11 1 680.64 829.24 39.30 o 4 11 1 586.70 571.32 35.99 o 6 11 1 819.77 844.72 49.54 o 8 11 1 55.40 8.35 38.08 o 10 11 1 442.47 423.43 51.63 o -11 12 1 286.17 222.57 58.15 o -9 12 1 17.21 32.75 42.80 o -7 12 1 686.87 759.96 57.97 o -5 12 1 2084.21 2229.95 73.80 o -3 12 1 1.05 22.74 31.16 o -1 12 1 1.64 -24.76 24.76 o 1 12 1 719.04 686.19 37.46 o 3 12 1 632.77 716.15 49.82 o 5 12 1 11.43 47.04 37.58 o 7 12 1 144.40 182.45 48.20 o 9 12 1 168.30 124.92 45.43 o 11 12 1 1.17 -46.85 46.85 o -12 13 1 13.86 74.72 65.11 o -10 13 1 243.07 228.44 56.27 o -8 13 1 79.51 23.26 42.41 o -6 13 1 33.34 89.88 39.56 o -4 13 1 241.63 229.87 53.13 o -2 13 1 99.39 32.97 38.88 o 0 13 1 30.19 74.40 34.19 o 2 13 1 456.39 463.17 48.25 o 4 13 1 48.49 -0.06 44.46 o 6 13 1 5.51 43.52 46.46 o 8 13 1 1265.67 1322.91 70.46 o 10 13 1 152.66 124.93 52.40 o 12 13 1 0.29 33.42 67.84 o -13 14 1 4.10 106.83 97.06 o -11 14 1 38.45 49.25 62.27 o -9 14 1 110.42 27.89 50.43 o -7 14 1 214.65 156.64 47.39 o -5 14 1 303.79 353.02 52.86 o -3 14 1 141.33 224.75 44.12 o -1 14 1 826.13 887.69 58.84 o 1 14 1 517.81 479.34 56.48 o 3 14 1 35.99 -44.79 51.48 o 5 14 1 23.14 68.36 55.02 o 7 14 1 13.20 4.40 51.65 o 9 14 1 95.05 39.73 55.26 o 11 14 1 111.31 143.04 67.17 o 13 14 1 29.94 69.54 98.79 o -12 15 1 3.71 4.50 98.98 o -10 15 1 0.73 -6.76 61.41 o -8 15 1 76.40 32.88 54.20 o -6 15 1 2.32 0.51 46.69 o -4 15 1 34.05 88.26 44.36 o -2 15 1 400.20 317.99 50.59 o 0 15 1 1214.06 1266.01 74.78 o 2 15 1 3.82 13.69 49.03 o 4 15 1 2.48 -29.94 48.67 o 6 15 1 64.04 52.05 57.90 o 8 15 1 0.34 25.17 58.09 o 10 15 1 15.72 83.56 67.02 o 12 15 1 13.87 -104.98 104.98 o -9 16 1 96.91 238.93 83.91 o -7 16 1 1.47 100.97 62.10 o -5 16 1 67.53 50.89 50.51 o -3 16 1 0.18 -13.63 45.19 o -1 16 1 105.03 52.46 45.87 o 1 16 1 5.54 5.84 50.83 o 3 16 1 2.49 -50.95 50.95 o 5 16 1 48.98 57.75 60.82 o 7 16 1 268.86 330.03 74.25 o 9 16 1 15.71 -7.35 64.11 o -8 17 1 2.51 48.77 92.74 o -6 17 1 0.74 40.12 63.75 o -4 17 1 343.14 329.82 59.84 o -2 17 1 179.98 81.79 54.42 o 0 17 1 11.59 -5.11 52.73 o 2 17 1 27.57 40.94 56.76 o 4 17 1 62.22 83.72 60.80 o 6 17 1 291.20 329.67 73.81 o 8 17 1 7.14 -33.14 80.01 o -5 18 1 16.05 -31.32 68.24 o -3 18 1 1.15 5.40 59.81 o -1 18 1 64.99 -52.43 62.87 o 1 18 1 12.67 -59.24 59.24 o 3 18 1 5.82 -15.13 68.69 o 5 18 1 1.60 15.06 81.47 o -2 19 1 158.86 316.42 91.21 o 0 19 1 1.23 -73.39 73.39 o 2 19 1 0.89 -28.90 81.37 o 1 1 2 775.01 496.96 8.69 o 0 2 2 13471.19 11988.10 95.20 o 2 2 2 7947.66 7748.03 70.93 o -1 3 2 128189.05 123512.44 962.66 o 1 3 2 81.63 76.28 9.81 o 3 3 2 20606.79 20408.96 181.36 o -2 4 2 8356.23 7985.70 83.76 o 0 4 2 58392.34 56387.27 450.63 o 2 4 2 292.05 190.53 13.35 o 4 4 2 2707.50 2644.45 39.65 o -3 5 2 4111.37 4295.15 52.36 o -1 5 2 20663.05 19716.27 183.20 o 1 5 2 33247.52 30804.24 262.39 o 3 5 2 6662.90 6400.79 69.57 o 5 5 2 256.59 384.58 19.91 o -4 6 2 5310.58 5200.69 67.65 o -2 6 2 8982.01 8935.57 87.82 o 0 6 2 607.60 675.65 20.57 o 2 6 2 2612.90 2337.68 36.93 o 4 6 2 1485.05 1614.04 38.23 o 6 6 2 1835.74 1842.91 42.69 o -5 7 2 32.01 11.32 17.09 o -3 7 2 6036.05 6175.95 85.82 o -1 7 2 6063.32 6199.63 69.33 o 1 7 2 3642.13 3819.72 51.94 o 3 7 2 2077.18 2316.47 42.97 o 5 7 2 298.73 220.94 20.72 o 7 7 2 65.91 239.56 58.04 o -6 8 2 167.84 148.50 23.58 o -4 8 2 6624.68 6605.39 85.21 o -2 8 2 2236.88 2166.09 45.75 o 0 8 2 2118.63 2154.01 41.15 o 2 8 2 1853.35 2012.87 41.54 o 4 8 2 63.20 21.11 18.61 o 6 8 2 243.36 214.34 24.83 o 8 8 2 1338.90 1370.28 44.14 o -7 9 2 290.21 260.31 29.28 o -5 9 2 58.40 -1.52 21.56 o -3 9 2 252.62 236.85 25.21 o -1 9 2 10587.75 10428.45 115.08 o 1 9 2 2506.23 2543.99 46.36 o 3 9 2 16669.68 17654.29 195.01 o 5 9 2 6607.80 6843.45 106.08 o 7 9 2 317.09 266.19 27.38 o 9 9 2 2379.57 2391.65 72.06 o -8 10 2 1004.64 1122.25 56.46 o -6 10 2 278.63 340.89 31.97 o -4 10 2 172.13 314.77 44.22 o -2 10 2 82.10 101.75 24.61 o 0 10 2 510.41 577.73 33.85 o 2 10 2 3153.17 3270.51 69.80 o 4 10 2 188.94 129.19 26.33 o 6 10 2 119.58 132.92 32.59 o 8 10 2 748.79 807.91 46.90 o 10 10 2 64.42 44.54 38.88 o -9 11 2 41.41 52.66 38.66 o -7 11 2 3424.61 3558.25 97.29 o -5 11 2 7666.89 7885.20 119.32 o -3 11 2 1010.56 1038.99 44.56 o -1 11 2 526.64 596.07 32.96 o 1 11 2 150.50 154.08 25.22 o 3 11 2 711.59 749.48 39.20 o 5 11 2 259.27 245.80 32.53 o 7 11 2 2690.34 2577.43 84.76 o 9 11 2 271.08 219.50 44.45 o 11 11 2 174.77 216.48 53.08 o -10 12 2 20.62 26.94 42.70 o -8 12 2 104.12 155.44 43.23 o -6 12 2 843.30 871.04 58.90 o -4 12 2 190.05 140.98 35.26 o -2 12 2 1430.49 1595.35 51.35 o 0 12 2 1530.67 1587.82 49.42 o 2 12 2 1118.63 1122.49 46.14 o 4 12 2 124.91 90.25 32.31 o 6 12 2 206.40 179.47 46.55 o 8 12 2 1626.20 1617.42 72.03 o 10 12 2 152.19 165.54 49.16 o 12 12 2 0.33 -15.29 52.26 o -11 13 2 14.63 -4.78 53.46 o -9 13 2 175.52 159.92 47.24 o -7 13 2 101.10 127.49 49.78 o -5 13 2 37.10 44.05 42.03 o -3 13 2 703.15 629.87 54.01 o -1 13 2 5650.59 6039.42 124.08 o 1 13 2 3432.58 3352.36 96.63 o 3 13 2 546.28 572.41 54.16 o 5 13 2 210.26 221.75 54.68 o 7 13 2 1035.47 1098.93 74.66 o 9 13 2 509.75 511.97 59.25 o 11 13 2 24.53 -8.53 55.60 o 13 13 2 90.04 75.06 75.78 o -12 14 2 52.63 -26.62 76.00 o -10 14 2 0.58 -32.41 53.77 o -8 14 2 1.25 -44.51 44.51 o -6 14 2 6.26 -42.94 42.94 o -4 14 2 162.84 166.88 46.26 o -2 14 2 0.07 30.57 39.21 o 0 14 2 67.83 0.69 41.08 o 2 14 2 7.03 -9.57 44.21 o 4 14 2 181.36 113.79 50.65 o 6 14 2 143.65 131.04 53.44 o 8 14 2 0.03 45.91 53.35 o 10 14 2 17.65 4.08 59.03 o 12 14 2 29.79 5.03 71.68 o -11 15 2 1.69 3.51 81.02 o -9 15 2 155.84 117.13 58.21 o -7 15 2 262.84 184.18 52.99 o -5 15 2 281.61 305.62 56.50 o -3 15 2 293.84 328.07 50.85 o -1 15 2 13.25 -40.03 41.19 o 1 15 2 477.90 491.46 64.32 o 3 15 2 393.82 399.11 70.81 o 5 15 2 140.51 131.56 57.88 o 7 15 2 0.03 18.64 58.11 o 9 15 2 5.61 -57.47 57.47 o 11 15 2 40.04 33.83 78.07 o -10 16 2 5.68 32.64 82.64 o -8 16 2 1.08 16.32 64.39 o -6 16 2 27.97 -5.80 53.43 o -4 16 2 18.84 -1.59 47.40 o -2 16 2 9.26 6.39 52.34 o 0 16 2 2.45 69.67 48.65 o 2 16 2 0.41 66.73 51.46 o 4 16 2 22.53 74.26 55.56 o 6 16 2 0.28 52.53 61.32 o 8 16 2 1.82 -39.22 60.79 o 10 16 2 4.26 39.52 78.16 o -7 17 2 2.42 12.23 71.30 o -5 17 2 64.25 94.51 55.63 o -3 17 2 78.12 96.19 52.87 o -1 17 2 524.06 494.89 64.78 o 1 17 2 231.39 231.80 62.55 o 3 17 2 235.92 154.60 60.61 o 5 17 2 135.72 250.05 69.40 o 7 17 2 29.09 63.11 76.10 o -6 18 2 73.99 161.42 78.80 o -4 18 2 8.54 26.83 60.10 o -2 18 2 16.63 -58.67 60.59 o 0 18 2 0.28 -60.22 61.40 o 2 18 2 1.25 -66.90 70.71 o 4 18 2 1.80 -25.00 74.27 o 6 18 2 45.20 -8.50 80.07 o -1 19 2 40.13 -3.01 81.98 o 1 19 2 38.47 70.17 78.07 o 0 1 3 67.02 29.19 4.98 o -1 2 3 2382.08 2664.40 32.99 o 1 2 3 833.46 932.77 17.08 o -2 3 3 55369.88 54674.89 450.00 o 0 3 3 14758.49 16404.18 133.02 o 2 3 3 18.13 27.59 10.39 o -3 4 3 75474.03 70845.70 604.52 o -1 4 3 23006.36 23797.20 200.14 o 1 4 3 2833.14 2413.14 30.30 o 3 4 3 9748.87 8793.75 85.27 o -4 5 3 331.60 392.72 19.13 o -2 5 3 96.07 82.91 13.61 o 0 5 3 3401.75 3926.57 46.16 o 2 5 3 17019.37 15680.98 139.19 o 4 5 3 7205.80 7323.57 79.43 o -5 6 3 13147.18 13178.21 138.50 o -3 6 3 4005.42 4162.83 52.88 o -1 6 3 3108.82 3341.72 51.82 o 1 6 3 1090.95 912.68 23.55 o 3 6 3 4724.61 4837.55 61.03 o 5 6 3 1886.32 2263.93 41.84 o -6 7 3 956.56 976.53 33.65 o -4 7 3 205.49 204.49 19.57 o -2 7 3 14437.13 15746.14 157.88 o 0 7 3 693.51 596.44 22.92 o 2 7 3 13210.72 13445.06 128.91 o 4 7 3 848.77 777.00 31.16 o 6 7 3 84.45 41.64 19.34 o -7 8 3 414.67 405.87 29.83 o -5 8 3 5249.90 5279.37 82.67 o -3 8 3 3392.07 3507.30 55.68 o -1 8 3 349.84 428.83 22.69 o 1 8 3 1798.70 1827.01 40.14 o 3 8 3 16716.95 17261.50 176.75 o 5 8 3 556.74 504.15 28.29 o 7 8 3 264.27 258.35 25.06 o -8 9 3 524.83 504.19 35.05 o -6 9 3 692.77 679.95 35.04 o -4 9 3 1118.89 1095.37 37.74 o -2 9 3 875.16 858.58 35.09 o 0 9 3 8579.06 8701.56 99.76 o 2 9 3 2330.39 2482.90 54.42 o 4 9 3 380.56 331.46 26.94 o 6 9 3 557.94 659.98 33.24 o 8 9 3 108.04 90.89 26.84 o -9 10 3 7290.23 7180.82 146.77 o -7 10 3 321.69 374.75 33.99 o -5 10 3 3763.12 3605.40 75.12 o -3 10 3 419.76 429.53 31.15 o -1 10 3 1193.86 1355.46 44.75 o 1 10 3 1874.53 1860.06 47.76 o 3 10 3 4004.20 4183.27 78.54 o 5 10 3 215.37 242.44 29.17 o 7 10 3 477.64 534.31 35.20 o 9 10 3 248.89 125.63 39.76 o -10 11 3 294.27 256.88 54.35 o -8 11 3 330.85 368.14 45.63 o -6 11 3 1287.75 1351.71 53.43 o -4 11 3 507.21 558.22 37.11 o -2 11 3 151.57 105.26 25.79 o 0 11 3 2463.11 2708.58 60.07 o 2 11 3 567.77 619.93 37.85 o 4 11 3 762.25 751.04 38.71 o 6 11 3 25.91 -11.43 30.59 o 8 11 3 109.14 198.43 60.33 o 10 11 3 137.24 47.69 42.36 o -11 12 3 35.25 8.76 47.99 o -9 12 3 67.69 38.78 41.34 o -7 12 3 446.14 620.86 51.05 o -5 12 3 4477.92 4659.57 111.80 o -3 12 3 6.80 0.03 29.67 o -1 12 3 90.98 64.75 26.97 o 1 12 3 599.30 581.73 38.06 o 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