#------------------------------------------------------------------------------ #$Date: 2019-11-09 07:41:05 +0200 (Sat, 09 Nov 2019) $ #$Revision: 225413 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108514.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_2108514 _cell_angle_alpha 90.000 _cell_angle_beta 93.364 _cell_angle_gamma 90.000 _cell_length_a 21.3047 _cell_length_b 3.7345 _cell_length_c 35.1825 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7260 _cod_data_source_file rm5020Isup2.hkl _cod_data_source_block I _shelx_title ' TPT-II in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.61 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 4 0 0 33613.50 30573.37 2634.34 o 6 0 0 457.00 426.11 68.70 o 8 0 0 3845.97 3611.00 223.73 o 10 0 0 1724.23 1624.93 90.98 o 12 0 0 9879.70 11028.50 556.01 o 14 0 0 1961.42 2264.83 124.04 o 16 0 0 485.18 519.36 49.54 o 18 0 0 82.45 60.20 40.15 o 20 0 0 6179.40 5951.60 343.13 o 22 0 0 1767.04 1514.02 117.56 o 24 0 0 1105.43 1017.44 120.29 o 26 0 0 27.34 -22.51 110.57 o 28 0 0 857.21 2030.39 305.07 o 1 1 0 5986.80 5432.55 177.20 o 3 1 0 793.67 756.51 29.33 o 5 1 0 6741.62 5883.72 209.48 o 7 1 0 3506.73 3481.57 138.86 o 9 1 0 33.65 39.87 26.16 o 11 1 0 2683.52 2566.22 113.05 o 13 1 0 1081.56 1134.45 51.75 o 15 1 0 5.18 -5.39 21.24 o 17 1 0 454.09 460.49 30.68 o 19 1 0 382.04 292.77 29.22 o 21 1 0 247.16 162.79 26.57 o 23 1 0 158.97 113.57 38.92 o 25 1 0 47.93 109.11 41.03 o 0 2 0 633.37 574.44 43.09 o 2 2 0 87.79 90.17 10.31 o 4 2 0 269.90 219.21 12.74 o 6 2 0 5175.69 5727.79 185.10 o 8 2 0 13.66 15.86 12.06 o 10 2 0 5.69 13.71 16.69 o 12 2 0 11.20 1.41 18.89 o 14 2 0 143.46 164.48 26.20 o 16 2 0 121.49 91.11 23.70 o 18 2 0 275.62 296.55 29.19 o 20 2 0 115.85 108.14 31.32 o 22 2 0 49.32 74.05 40.42 o 24 2 0 6.66 23.73 57.54 o 26 2 0 165.16 277.98 85.61 o 1 3 0 63.43 66.09 19.23 o 3 3 0 895.41 911.03 42.11 o 5 3 0 0.33 3.82 12.47 o 7 3 0 110.01 101.74 14.45 o 9 3 0 53.64 47.65 16.47 o 11 3 0 145.96 160.05 27.29 o 13 3 0 142.55 170.43 22.67 o 15 3 0 248.56 242.57 22.85 o 17 3 0 34.44 -4.33 35.59 o 19 3 0 668.32 687.18 72.55 o 21 3 0 52.49 142.14 95.73 o 23 3 0 166.78 307.96 109.37 o 0 4 0 1590.18 1573.17 90.51 o 2 4 0 88.91 70.62 20.12 o 4 4 0 42.15 57.24 21.10 o 6 4 0 2.90 -0.50 26.03 o 8 4 0 3.72 40.18 48.61 o 10 4 0 2444.18 2908.22 281.03 o 12 4 0 27.40 -35.78 47.25 o 14 4 0 33.83 81.80 68.52 o 16 4 0 58.34 96.76 76.79 o 3 5 0 50.85 102.32 92.58 o 5 5 0 56.14 269.63 112.12 o -26 1 1 158.95 185.34 61.34 o -24 1 1 319.32 314.95 43.44 o -22 1 1 13.77 40.28 28.84 o -20 1 1 215.44 157.14 27.44 o -18 1 1 15.83 3.67 24.33 o -16 1 1 1222.95 1244.31 50.62 o -14 1 1 512.46 491.52 30.85 o -12 1 1 3.80 108.84 20.88 o -10 1 1 5532.13 5685.28 212.78 o -8 1 1 3466.06 3234.39 168.57 o -6 1 1 1298.85 1186.60 46.20 o -4 1 1 13583.61 11724.54 372.71 o -2 1 1 3508.65 4546.79 161.04 o 0 1 1 262.07 256.82 12.94 o 2 1 1 36853.60 34829.00 1349.12 o 4 1 1 2192.95 2412.68 123.11 o 6 1 1 280.24 270.67 20.52 o 8 1 1 114.09 285.26 31.46 o 10 1 1 502.99 729.75 53.97 o 12 1 1 2005.95 1919.14 114.50 o 14 1 1 59.59 75.93 33.15 o 16 1 1 114.70 158.99 45.25 o 18 1 1 1.83 -2.15 20.01 o 20 1 1 0.86 4.79 24.59 o 22 1 1 382.49 297.24 34.92 o 24 1 1 343.40 249.48 48.00 o 26 1 1 9.64 15.80 72.57 o -25 2 1 0.00 46.20 75.84 o -23 2 1 39.09 14.38 41.66 o -21 2 1 77.39 36.04 30.14 o -19 2 1 325.72 305.19 30.06 o -17 2 1 9.71 44.17 23.37 o -15 2 1 0.42 -8.65 21.69 o -13 2 1 30.58 38.46 19.85 o -11 2 1 51.32 48.55 17.60 o -9 2 1 307.18 304.31 20.58 o -7 2 1 62.12 202.01 15.93 o -5 2 1 1038.47 1045.40 38.31 o -3 2 1 7.19 11.80 9.24 o -1 2 1 124.56 174.02 15.08 o 1 2 1 1159.05 1179.35 49.00 o 3 2 1 77.15 60.62 10.67 o 5 2 1 9.58 26.73 9.78 o 7 2 1 3193.70 3040.76 99.37 o 9 2 1 103.53 97.00 16.98 o 11 2 1 528.53 474.64 27.94 o 13 2 1 18.33 12.91 22.40 o 15 2 1 266.85 263.70 26.32 o 17 2 1 247.41 238.99 27.47 o 19 2 1 10.80 29.15 25.59 o 21 2 1 4.73 -25.45 30.86 o 23 2 1 133.95 114.12 59.12 o 25 2 1 1.77 71.26 76.49 o -22 3 1 195.27 194.95 96.74 o -20 3 1 1682.52 1993.37 192.02 o -18 3 1 84.14 84.20 37.71 o -16 3 1 64.18 80.33 27.58 o -14 3 1 36.62 53.24 18.75 o -12 3 1 538.93 552.80 38.27 o -10 3 1 283.90 279.41 29.88 o -8 3 1 147.04 160.78 14.97 o -6 3 1 135.74 109.67 13.41 o -4 3 1 134.61 142.04 14.46 o -2 3 1 81.45 62.82 17.26 o 0 3 1 10.14 25.57 18.45 o 2 3 1 7.19 -1.18 18.52 o 4 3 1 372.79 359.67 27.97 o 6 3 1 108.57 123.75 13.92 o 8 3 1 64.26 52.96 14.34 o 10 3 1 1608.56 1563.33 126.30 o 12 3 1 57.22 98.87 19.57 o 14 3 1 378.64 425.31 26.76 o 16 3 1 18.50 45.14 29.56 o 18 3 1 310.69 358.08 50.51 o 20 3 1 10.30 79.07 59.04 o 22 3 1 293.57 462.69 112.28 o -15 4 1 31.01 0.00 71.69 o -13 4 1 13.42 26.60 63.64 o -11 4 1 598.77 541.40 74.33 o -9 4 1 524.96 505.46 66.45 o -7 4 1 6.55 13.01 32.42 o -5 4 1 23.04 -6.75 26.28 o -3 4 1 153.75 149.81 34.85 o -1 4 1 59.31 108.16 20.98 o 1 4 1 1082.53 1102.51 48.02 o 3 4 1 91.59 94.75 20.61 o 5 4 1 93.70 110.76 20.59 o 7 4 1 4.87 -38.27 45.80 o 9 4 1 62.28 51.08 53.00 o 11 4 1 1757.73 1772.35 249.32 o 13 4 1 21.35 30.63 63.95 o 15 4 1 0.03 -38.61 72.41 o -4 5 1 73.32 79.16 93.96 o 4 5 1 187.01 153.45 103.30 o -28 0 2 0.16 -69.43 192.03 o -26 0 2 15.66 -6.87 95.08 o -24 0 2 275.88 251.96 52.43 o -22 0 2 4.92 3.58 54.41 o -20 0 2 227.47 189.84 43.56 o -18 0 2 507.19 556.48 52.53 o -16 0 2 458.43 449.68 58.06 o -14 0 2 75.74 100.96 31.70 o -12 0 2 2201.08 2541.79 136.29 o -10 0 2 29605.33 30203.74 1494.78 o -8 0 2 65.63 40.50 26.97 o -6 0 2 12.69 14.75 27.56 o -4 0 2 26101.37 21550.40 1314.11 o -2 0 2 647.05 573.94 52.32 o 2 0 2 1019.17 874.55 77.74 o 6 0 2 3.12 -13.00 33.75 o 8 0 2 584.48 402.29 55.47 o 10 0 2 34046.98 35536.20 2482.87 o 12 0 2 2584.76 3103.16 203.04 o 14 0 2 497.22 526.95 47.49 o 16 0 2 792.82 694.09 117.32 o 18 0 2 780.95 523.32 68.15 o 20 0 2 116.69 83.40 43.16 o 22 0 2 22.59 -12.08 45.41 o 24 0 2 234.99 229.91 54.82 o 26 0 2 14.98 50.27 78.06 o -25 1 2 0.08 49.34 38.15 o -23 1 2 577.14 565.81 76.14 o -21 1 2 64.13 71.88 29.96 o -19 1 2 15.89 16.98 24.66 o -17 1 2 608.68 498.61 37.89 o -15 1 2 12.13 32.23 21.00 o -13 1 2 612.65 653.85 43.53 o -11 1 2 367.52 625.22 34.28 o -9 1 2 12771.33 12564.13 473.32 o -7 1 2 1.65 27.11 13.10 o -5 1 2 344.54 599.68 27.09 o -3 1 2 48237.24 41157.52 1253.23 o -1 1 2 2826.84 3004.35 91.75 o 1 1 2 24170.60 22544.13 795.12 o 3 1 2 4603.46 5370.10 199.37 o 5 1 2 14656.54 13170.36 661.13 o 7 1 2 0.22 7.09 26.52 o 9 1 2 184.93 540.18 154.62 o 11 1 2 4499.00 3520.97 325.52 o 13 1 2 203.11 203.49 34.96 o 15 1 2 376.96 321.92 38.10 o 17 1 2 76.42 58.06 22.07 o 19 1 2 500.61 330.70 26.10 o 21 1 2 1267.61 904.39 86.56 o 23 1 2 32.76 42.73 45.32 o 25 1 2 0.00 15.39 40.96 o -26 2 2 7.30 5.91 73.97 o -24 2 2 2.54 -30.88 68.20 o -22 2 2 171.34 136.17 41.60 o -20 2 2 109.01 88.25 29.38 o -18 2 2 115.17 117.68 25.29 o -16 2 2 7.51 32.16 22.04 o -14 2 2 123.52 143.94 21.71 o -12 2 2 1541.84 1487.46 59.29 o -10 2 2 9.00 15.64 15.65 o -8 2 2 650.38 617.50 25.99 o -6 2 2 1642.27 1658.84 57.77 o -2 2 2 733.46 763.06 27.70 o 0 2 2 3857.04 4146.62 162.09 o 2 2 2 534.12 562.37 25.58 o 4 2 2 8526.32 8541.00 301.63 o 6 2 2 349.43 378.73 18.79 o 8 2 2 203.71 231.69 18.07 o 10 2 2 125.45 129.85 17.67 o 12 2 2 13.61 55.01 23.98 o 14 2 2 155.73 116.81 23.31 o 16 2 2 789.22 801.49 41.76 o 18 2 2 21.56 22.18 25.55 o 20 2 2 148.69 157.84 31.61 o 22 2 2 120.12 148.38 38.14 o 24 2 2 73.99 93.58 59.65 o 26 2 2 1.01 -31.11 79.94 o -23 3 2 153.16 96.10 92.73 o -21 3 2 391.33 424.11 103.35 o -19 3 2 178.62 106.82 56.14 o -17 3 2 159.17 78.97 35.53 o -15 3 2 16.78 6.84 29.76 o -13 3 2 1089.24 1143.29 69.64 o -11 3 2 437.34 447.87 37.28 o -9 3 2 78.85 85.51 13.69 o -7 3 2 238.08 290.63 17.53 o -5 3 2 60.15 36.47 13.93 o -3 3 2 184.37 223.44 23.44 o -1 3 2 747.28 810.06 38.47 o 1 3 2 119.17 160.65 19.31 o 3 3 2 206.56 171.48 19.89 o 5 3 2 184.37 149.00 14.93 o 7 3 2 1138.30 1072.19 44.96 o 9 3 2 278.50 225.55 27.64 o 11 3 2 285.33 256.90 20.85 o 13 3 2 1155.57 1199.57 66.62 o 15 3 2 0.01 3.36 20.70 o 17 3 2 85.83 36.83 37.13 o 19 3 2 585.85 792.22 117.71 o 21 3 2 51.18 -44.55 95.57 o 23 3 2 27.49 -110.18 110.18 o -16 4 2 79.91 4.78 75.56 o -14 4 2 3.85 191.56 70.55 o -12 4 2 35.60 66.61 61.66 o -10 4 2 462.99 439.99 65.94 o -8 4 2 0.61 -26.31 46.68 o -6 4 2 247.84 217.66 30.41 o -4 4 2 406.77 388.42 36.37 o -2 4 2 24.09 1.15 21.00 o 0 4 2 78.43 88.45 24.89 o 2 4 2 76.10 30.38 20.63 o 4 4 2 214.83 215.73 47.30 o 6 4 2 4.12 33.43 29.15 o 8 4 2 278.05 373.59 51.43 o 10 4 2 1542.96 1871.33 167.90 o 12 4 2 58.50 19.50 52.39 o 14 4 2 511.46 549.53 105.49 o 16 4 2 86.69 72.07 118.24 o -5 5 2 0.28 -103.55 103.55 o 3 5 2 188.63 140.29 99.41 o 5 5 2 242.74 161.56 102.22 o -26 1 3 28.48 37.43 39.39 o -24 1 3 21.26 38.87 35.56 o -22 1 3 13.36 39.67 26.82 o -20 1 3 1980.97 1518.60 69.78 o -18 1 3 200.89 164.76 25.40 o -16 1 3 2750.75 2565.49 110.32 o -14 1 3 155.87 175.53 21.01 o -12 1 3 2712.00 3096.50 124.58 o -10 1 3 363.51 349.60 24.50 o -8 1 3 8973.08 8968.46 312.04 o -6 1 3 497.22 432.07 18.02 o -4 1 3 512.18 668.64 28.27 o -2 1 3 179.66 344.37 38.74 o 0 1 3 82887.51 82324.50 2678.79 o 2 1 3 41034.22 41261.87 1465.98 o 4 1 3 29983.14 27197.05 1175.54 o 6 1 3 134.29 111.95 37.90 o 8 1 3 737.61 795.53 77.16 o 10 1 3 222.82 196.74 35.52 o 12 1 3 8426.37 8319.47 409.09 o 14 1 3 3.06 7.52 19.35 o 16 1 3 142.53 172.21 26.35 o 18 1 3 173.13 213.78 25.91 o 20 1 3 565.82 578.53 45.99 o 22 1 3 537.69 344.85 42.43 o 24 1 3 113.49 147.60 42.01 o 26 1 3 150.78 150.51 288.88 o -25 2 3 9.33 73.27 73.94 o -23 2 3 259.16 316.09 44.18 o -21 2 3 20.51 10.22 28.76 o -19 2 3 81.60 70.83 27.49 o -17 2 3 1861.00 1863.40 82.12 o -15 2 3 99.95 93.60 21.14 o -13 2 3 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3 3 493.58 454.29 44.95 o 10 3 3 415.05 471.98 35.28 o 12 3 3 2123.30 2115.54 125.79 o 14 3 3 1.49 -25.63 25.63 o 16 3 3 168.77 98.97 50.09 o 18 3 3 0.44 17.08 38.57 o 20 3 3 107.27 242.51 79.44 o 22 3 3 0.24 -15.78 99.94 o -15 4 3 82.12 190.67 77.83 o -13 4 3 71.43 98.79 63.56 o -11 4 3 1246.99 1502.03 120.96 o -9 4 3 0.64 86.80 78.26 o -7 4 3 34.09 165.71 30.92 o -5 4 3 30.83 31.58 26.47 o -3 4 3 162.83 118.61 22.21 o -1 4 3 634.23 609.54 35.40 o 1 4 3 3.88 20.23 20.12 o 3 4 3 9.53 -16.14 19.85 o 5 4 3 60.00 61.20 20.24 o 7 4 3 2542.85 2550.74 144.75 o 9 4 3 1636.51 1618.30 109.42 o 11 4 3 5842.37 6178.99 281.16 o 13 4 3 5.89 21.13 54.00 o 15 4 3 141.77 40.22 72.17 o -4 5 3 0.00 -17.26 92.65 o 4 5 3 40.26 46.39 99.42 o -28 0 4 8.06 33.57 193.76 o -26 0 4 9.27 3.98 112.63 o -24 0 4 666.55 518.30 63.65 o -22 0 4 994.91 910.37 81.16 o -20 0 4 2.30 27.47 40.25 o -18 0 4 211.09 195.29 43.99 o -16 0 4 798.76 992.24 66.98 o -14 0 4 670.10 718.25 51.66 o -12 0 4 5124.49 5694.37 290.97 o -10 0 4 3039.33 2926.89 151.97 o -8 0 4 10157.08 10231.51 626.50 o -6 0 4 1462.32 1239.68 81.90 o -4 0 4 25585.33 23322.40 1420.12 o -2 0 4 6838.39 7291.45 629.62 o 0 0 4 11742.04 11546.42 994.80 o 2 0 4 5925.62 5704.58 246.80 o 4 0 4 26322.65 23802.28 2050.60 o 6 0 4 707.89 527.71 79.56 o 8 0 4 8606.67 8727.71 540.78 o 10 0 4 3690.98 3626.44 237.46 o 12 0 4 4487.56 5003.81 313.92 o 14 0 4 1057.37 1070.90 89.13 o 16 0 4 900.67 1002.67 70.78 o 18 0 4 566.63 455.63 57.57 o 20 0 4 139.07 68.11 45.95 o 22 0 4 1777.19 1777.56 134.95 o 24 0 4 400.34 303.02 54.27 o 26 0 4 79.92 88.46 79.59 o -25 1 4 2.66 -2.52 38.35 o -23 1 4 152.89 121.68 36.67 o -21 1 4 284.33 219.40 28.76 o -19 1 4 1043.69 750.50 62.45 o -17 1 4 919.65 915.70 42.00 o -15 1 4 74.09 112.44 21.08 o -13 1 4 134.14 186.11 20.37 o -11 1 4 515.19 511.81 29.96 o -9 1 4 15.71 32.92 15.54 o -7 1 4 203.78 220.25 14.71 o -5 1 4 72.55 73.32 10.89 o -3 1 4 80.55 75.66 9.40 o -1 1 4 4045.43 3961.82 113.37 o 1 1 4 151793.02 145306.89 4722.23 o 3 1 4 8624.67 8310.88 414.75 o 5 1 4 3292.19 3032.50 191.35 o 7 1 4 43.28 51.04 30.67 o 9 1 4 272.26 241.39 34.85 o 11 1 4 240.61 298.53 74.09 o 13 1 4 2272.68 1793.83 278.46 o 15 1 4 1419.44 1158.21 68.72 o 17 1 4 22.73 67.09 36.65 o 19 1 4 36.89 62.83 26.64 o 21 1 4 423.44 454.48 35.30 o 23 1 4 426.21 459.38 62.32 o 25 1 4 165.10 109.46 48.02 o 27 1 4 0.83 -92.76 92.76 o -26 2 4 281.93 271.71 82.04 o -24 2 4 60.84 162.33 53.69 o -22 2 4 402.41 389.56 46.78 o -20 2 4 55.78 44.94 28.08 o -18 2 4 65.93 40.58 25.74 o -16 2 4 0.00 12.73 20.87 o -14 2 4 67.40 34.20 19.29 o -12 2 4 89.30 77.42 21.33 o -10 2 4 1072.80 934.88 36.26 o -8 2 4 675.63 634.97 26.14 o -6 2 4 502.10 437.51 16.51 o -4 2 4 585.89 670.91 26.33 o -2 2 4 373.37 480.68 33.81 o 0 2 4 561.57 566.15 21.29 o 2 2 4 12200.38 13678.98 589.19 o 4 2 4 738.50 810.49 32.13 o 6 2 4 57.31 77.18 20.87 o 8 2 4 232.22 276.06 23.46 o 10 2 4 571.60 576.89 37.57 o 12 2 4 154.50 133.61 23.44 o 14 2 4 670.22 632.31 50.80 o 16 2 4 51.47 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