#------------------------------------------------------------------------------ #$Date: 2018-03-08 09:33:08 +0200 (Thu, 08 Mar 2018) $ #$Revision: 206836 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021049.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_2021049 _cell_angle_alpha 90.000 _cell_angle_beta 114.011 _cell_angle_gamma 90.000 _cell_length_a 6.9312 _cell_length_b 14.6542 _cell_length_c 7.1239 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.8203 _cod_data_source_file yo3048Isup2.hkl _cod_data_source_block I _shelx_title ' H253.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 59.69 _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 10.49 12.61 0.49 o 2 0 0 210.83 220.93 6.69 o 3 0 0 2007.00 2532.96 75.63 o 4 0 0 0.36 2.26 0.24 o 5 0 0 58.20 58.26 1.26 o 6 0 0 209.57 195.43 4.75 o 7 0 0 99.56 99.26 2.97 o 2 1 0 0.95 0.63 0.11 o 3 1 0 6.21 5.70 0.18 o 4 1 0 134.65 168.12 2.39 o 5 1 0 108.95 110.64 1.66 o 6 1 0 27.37 26.29 0.45 o 7 1 0 40.86 39.71 0.86 o 0 2 0 121.76 107.95 3.36 o 1 2 0 2306.59 2592.83 108.70 o 2 2 0 780.21 827.43 17.64 o 3 2 0 182.37 212.42 3.59 o 4 2 0 116.69 122.77 1.69 o 5 2 0 8.11 7.53 0.18 o 6 2 0 6.74 9.81 0.20 o 7 2 0 0.01 0.21 0.05 o 1 3 0 1292.91 1298.22 30.16 o 2 3 0 1072.87 1144.32 48.87 o 3 3 0 23.13 31.58 0.63 o 4 3 0 9.69 11.90 0.22 o 5 3 0 229.54 222.85 3.83 o 6 3 0 293.04 270.51 4.64 o 7 3 0 51.79 46.93 0.91 o 0 4 0 380.32 299.95 9.24 o 1 4 0 30.53 23.64 0.87 o 2 4 0 106.31 109.06 2.44 o 3 4 0 58.96 62.09 1.17 o 4 4 0 92.14 106.24 1.70 o 5 4 0 165.98 163.21 3.08 o 6 4 0 112.80 111.30 1.93 o 7 4 0 59.33 54.53 1.04 o 1 5 0 1914.26 1994.62 53.80 o 2 5 0 308.98 318.73 6.80 o 3 5 0 175.95 199.50 3.03 o 4 5 0 286.42 284.96 4.87 o 5 5 0 90.47 92.45 1.61 o 6 5 0 6.22 8.21 0.20 o 7 5 0 11.68 8.89 0.20 o 0 6 0 196.59 171.19 5.28 o 1 6 0 1372.89 1884.64 78.58 o 2 6 0 1142.91 1183.55 50.07 o 3 6 0 12.28 11.76 0.47 o 4 6 0 670.83 633.04 10.79 o 5 6 0 304.52 301.30 5.16 o 6 6 0 23.43 24.04 0.64 o 7 6 0 0.15 0.16 0.08 o 1 7 0 17.58 20.60 0.49 o 2 7 0 5.92 4.03 0.20 o 3 7 0 25.55 21.27 0.44 o 4 7 0 2.17 2.71 0.15 o 5 7 0 92.12 98.35 2.09 o 6 7 0 9.36 9.40 0.21 o 7 7 0 1.69 1.84 0.27 o 0 8 0 18.12 13.80 0.54 o 1 8 0 5.19 4.48 0.19 o 2 8 0 27.30 27.48 0.55 o 3 8 0 11.66 19.81 0.47 o 4 8 0 229.91 225.52 4.24 o 5 8 0 78.66 71.47 1.37 o 6 8 0 42.94 41.43 0.80 o 1 9 0 49.50 54.45 1.04 o 2 9 0 9.20 12.64 0.28 o 3 9 0 337.33 334.88 6.27 o 4 9 0 124.89 115.19 2.19 o 5 9 0 235.60 228.15 4.29 o 6 9 0 0.61 0.73 0.06 o 0 10 0 14.87 13.45 0.38 o 1 10 0 64.45 61.53 1.18 o 2 10 0 33.91 33.72 0.67 o 3 10 0 18.91 19.78 0.41 o 4 10 0 54.78 51.12 1.28 o 5 10 0 159.80 155.72 3.28 o 6 10 0 1.53 1.66 0.08 o 1 11 0 759.28 711.91 14.86 o 2 11 0 307.50 274.27 5.15 o 3 11 0 0.89 1.57 0.10 o 4 11 0 1.01 0.61 0.11 o 5 11 0 0.55 0.50 0.11 o 6 11 0 2.08 2.46 0.15 o 0 12 0 10.65 8.59 0.26 o 1 12 0 722.61 690.65 14.42 o 2 12 0 107.76 85.51 1.63 o 3 12 0 2.43 1.65 0.10 o 4 12 0 95.68 81.23 1.99 o 5 12 0 12.70 17.79 0.47 o 1 13 0 150.29 151.30 2.85 o 2 13 0 3.91 3.19 0.21 o 3 13 0 40.00 35.04 0.78 o 4 13 0 7.52 6.06 0.17 o 5 13 0 0.79 1.86 0.09 o 0 14 0 14.23 12.38 0.43 o 1 14 0 110.87 107.78 2.05 o 2 14 0 310.87 297.73 7.21 o 4 14 0 0.70 1.43 0.11 o 1 15 0 183.61 188.93 4.58 o 2 15 0 33.10 35.52 0.78 o 3 15 0 12.07 8.85 0.23 o 4 15 0 2.25 3.32 0.12 o 0 16 0 41.86 42.81 1.88 o 1 16 0 0.21 0.36 0.14 o 2 16 0 11.68 15.67 0.52 o 3 16 0 62.12 63.83 1.92 o 1 17 0 18.21 21.83 0.98 o 2 17 0 0.43 0.66 0.10 o -8 1 1 18.15 17.36 0.54 o -7 1 1 89.81 89.83 1.56 o -6 1 1 141.93 126.46 2.19 o -5 1 1 150.44 149.77 3.65 o -4 1 1 0.80 1.12 0.10 o -3 1 1 840.73 958.45 39.99 o -2 1 1 31.63 24.09 0.70 o -1 1 1 8.75 7.65 0.37 o 0 1 1 1.89 1.65 0.09 o 1 1 1 27.37 27.81 0.68 o 2 1 1 319.69 323.81 6.18 o 3 1 1 342.57 362.54 5.43 o 4 1 1 140.94 151.44 2.26 o 5 1 1 4.58 5.82 0.16 o 6 1 1 215.51 199.74 8.38 o 7 1 1 31.87 30.97 0.81 o -8 2 1 0.51 0.46 0.22 o -7 2 1 43.72 35.81 0.70 o -6 2 1 15.22 13.90 0.38 o -5 2 1 0.42 0.41 0.09 o -4 2 1 385.55 431.22 6.85 o -3 2 1 6.82 12.18 0.60 o -2 2 1 141.67 143.77 3.10 o -1 2 1 410.49 393.02 8.35 o 1 2 1 53.11 54.31 1.24 o 2 2 1 80.30 80.26 3.67 o 3 2 1 118.57 149.55 2.28 o 4 2 1 179.21 202.81 3.01 o 5 2 1 15.34 15.30 0.28 o 6 2 1 91.01 88.97 3.14 o 7 2 1 0.21 0.72 0.07 o -7 3 1 71.50 72.20 1.38 o -6 3 1 239.77 234.97 4.41 o -5 3 1 0.79 1.01 0.08 o -4 3 1 8.55 10.88 0.30 o -3 3 1 123.52 119.13 2.39 o -2 3 1 216.29 203.13 7.60 o -1 3 1 67.77 55.92 1.79 o 0 3 1 87.45 78.41 1.71 o 1 3 1 24.80 32.94 0.81 o 2 3 1 231.39 239.86 4.62 o 3 3 1 27.48 25.29 0.45 o 4 3 1 0.10 0.49 0.07 o 5 3 1 9.39 10.06 0.22 o 6 3 1 77.42 79.70 1.70 o 7 3 1 62.24 60.42 1.84 o -7 4 1 7.40 5.68 0.15 o -6 4 1 507.74 497.21 7.85 o -5 4 1 37.49 38.61 0.70 o -4 4 1 63.89 61.12 0.92 o -3 4 1 103.04 109.14 1.95 o -2 4 1 93.72 79.65 2.72 o -1 4 1 535.07 522.75 11.17 o 0 4 1 925.34 892.71 18.93 o 1 4 1 3.44 4.16 0.21 o 2 4 1 0.73 2.60 0.12 o 3 4 1 59.61 61.43 1.02 o 4 4 1 44.47 42.38 0.76 o 5 4 1 399.97 385.08 6.58 o 6 4 1 65.15 68.02 1.19 o -7 5 1 0.19 0.38 0.05 o -6 5 1 24.85 29.67 0.62 o -5 5 1 1095.52 1040.83 30.74 o -4 5 1 34.85 32.70 0.55 o -3 5 1 156.27 154.13 3.19 o -2 5 1 1007.60 1106.15 23.56 o -1 5 1 468.26 435.52 13.12 o 0 5 1 38.43 38.63 0.93 o 1 5 1 134.26 130.66 2.86 o 2 5 1 1319.09 1206.06 95.02 o 3 5 1 8.04 6.99 0.16 o 4 5 1 21.89 23.51 0.44 o 5 5 1 946.13 930.18 27.46 o 6 5 1 44.50 43.24 0.77 o -7 6 1 74.03 81.45 1.54 o -6 6 1 27.01 28.97 0.53 o -5 6 1 297.84 301.67 5.66 o -4 6 1 391.21 364.12 5.76 o -3 6 1 5.30 3.25 0.12 o -2 6 1 165.25 174.28 3.80 o -1 6 1 52.32 50.24 1.04 o 0 6 1 632.21 567.74 16.91 o 1 6 1 86.57 93.23 1.85 o 2 6 1 2.16 2.35 0.14 o 3 6 1 352.95 338.88 6.34 o 4 6 1 1.77 3.31 0.15 o 5 6 1 55.31 55.02 0.97 o 6 6 1 2.20 2.66 0.15 o -7 7 1 13.04 15.81 0.60 o -6 7 1 14.06 15.00 0.73 o -5 7 1 18.82 21.46 0.47 o -4 7 1 633.71 617.55 12.90 o -3 7 1 128.35 123.62 2.33 o -2 7 1 157.62 177.98 3.92 o -1 7 1 534.65 474.40 11.63 o 0 7 1 19.80 17.06 0.44 o 1 7 1 339.82 339.06 7.20 o 2 7 1 140.94 160.73 3.38 o 3 7 1 54.93 60.35 1.31 o 4 7 1 854.68 841.80 20.30 o 5 7 1 39.22 39.45 0.87 o 6 7 1 40.25 39.02 0.85 o -7 8 1 3.77 5.54 0.22 o -6 8 1 130.54 133.47 2.30 o -5 8 1 539.33 530.45 11.09 o -4 8 1 171.89 163.47 2.81 o -3 8 1 231.58 246.85 4.23 o -2 8 1 523.45 524.22 9.91 o -1 8 1 237.92 224.15 3.95 o 0 8 1 107.04 94.49 2.03 o 1 8 1 683.99 680.08 16.37 o 2 8 1 9.67 10.74 0.27 o 3 8 1 153.46 167.53 3.53 o 4 8 1 410.64 414.15 10.01 o 5 8 1 32.05 33.02 1.03 o 6 8 1 42.76 44.12 0.85 o -7 9 1 20.56 21.87 0.68 o -6 9 1 0.02 0.09 0.05 o -5 9 1 36.82 48.21 0.86 o -4 9 1 1.04 1.58 0.11 o -3 9 1 59.49 54.80 0.96 o -2 9 1 37.63 29.34 0.54 o -1 9 1 1.77 2.89 0.13 o 0 9 1 7.39 6.02 0.16 o 1 9 1 71.96 72.47 1.38 o 2 9 1 3.57 1.25 0.09 o 3 9 1 69.20 69.68 1.50 o 4 9 1 7.82 7.88 0.23 o 5 9 1 56.85 65.39 1.25 o 6 9 1 2.07 2.43 0.10 o -6 10 1 70.71 81.09 1.72 o -5 10 1 18.82 13.58 0.34 o -4 10 1 275.15 243.93 4.58 o -3 10 1 2.13 2.42 0.11 o -2 10 1 181.03 184.16 3.87 o -1 10 1 306.07 288.56 6.04 o 0 10 1 75.83 67.40 1.29 o 1 10 1 680.05 637.79 11.90 o 2 10 1 26.32 27.36 0.55 o 3 10 1 81.04 85.55 1.83 o 4 10 1 153.48 135.41 2.56 o 5 10 1 2.02 3.24 0.16 o -6 11 1 3.55 4.49 0.16 o -5 11 1 0.80 0.63 0.09 o -4 11 1 54.51 44.35 0.97 o -3 11 1 45.47 41.39 0.92 o -2 11 1 12.99 12.01 0.32 o -1 11 1 618.19 563.64 10.53 o 0 11 1 97.28 89.90 1.92 o 1 11 1 273.24 263.79 5.53 o 2 11 1 20.71 18.49 0.39 o 3 11 1 0.73 1.09 0.11 o 4 11 1 42.39 38.46 1.20 o 5 11 1 1.03 1.11 0.07 o -6 12 1 0.23 1.06 0.07 o -5 12 1 80.03 90.37 2.22 o -4 12 1 29.45 26.49 0.60 o -3 12 1 46.74 44.75 1.39 o -2 12 1 0.04 1.20 0.15 o -1 12 1 3.08 3.57 0.12 o 0 12 1 574.23 532.71 11.13 o 1 12 1 24.15 26.24 0.54 o 2 12 1 2.71 1.73 0.17 o 3 12 1 150.38 147.11 2.78 o 4 12 1 9.29 10.55 0.24 o 5 12 1 50.52 53.11 1.30 o -5 13 1 139.57 151.29 3.67 o -4 13 1 28.35 22.86 0.52 o -3 13 1 0.51 0.39 0.13 o -2 13 1 9.69 5.43 0.25 o -1 13 1 373.09 376.06 7.88 o 0 13 1 52.51 54.36 1.58 o 1 13 1 235.84 238.35 5.76 o 2 13 1 0.39 0.34 0.11 o 3 13 1 4.96 4.26 0.12 o 4 13 1 0.01 0.56 0.07 o -5 14 1 7.59 10.41 0.28 o -4 14 1 19.19 21.21 0.84 o -3 14 1 44.77 36.01 0.79 o -2 14 1 42.32 41.10 0.91 o -1 14 1 70.31 75.66 1.87 o 0 14 1 316.49 321.82 6.74 o 1 14 1 0.29 0.47 0.10 o 2 14 1 38.92 33.77 0.67 o 3 14 1 11.25 8.72 0.19 o 4 14 1 29.39 28.50 1.22 o -4 15 1 76.95 89.42 2.18 o -3 15 1 2.35 1.82 0.11 o -2 15 1 0.87 0.80 0.09 o -1 15 1 15.19 14.95 0.42 o 0 15 1 5.04 5.24 0.26 o 1 15 1 6.86 5.97 0.21 o 2 15 1 0.14 0.18 0.07 o 3 15 1 25.47 25.98 0.66 o -3 16 1 23.25 26.13 0.66 o -2 16 1 4.56 3.69 0.16 o -1 16 1 0.00 0.04 0.09 o 0 16 1 58.33 72.07 1.77 o 1 16 1 9.73 10.02 0.37 o 2 16 1 0.01 0.07 0.08 o -2 17 1 5.21 4.92 0.23 o -1 17 1 0.64 1.81 0.31 o 0 17 1 0.28 0.96 0.14 o 1 17 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47.33 0.95 o 3 2 2 60.25 64.71 0.98 o 4 2 2 73.56 81.14 1.31 o 5 2 2 8.87 9.55 0.22 o 6 2 2 2.74 2.48 0.09 o -8 3 2 0.62 0.61 0.10 o -7 3 2 120.15 109.09 2.32 o -6 3 2 451.99 428.92 7.33 o -5 3 2 23.62 22.42 0.42 o -4 3 2 135.25 143.82 2.47 o -3 3 2 128.68 123.18 3.14 o -2 3 2 562.92 524.08 22.33 o -1 3 2 1009.80 975.50 29.53 o 0 3 2 873.88 822.61 17.54 o 1 3 2 242.61 222.06 5.58 o 2 3 2 303.81 318.35 4.81 o 3 3 2 146.68 156.22 2.48 o 4 3 2 0.28 0.31 0.07 o 5 3 2 379.03 372.67 6.36 o 6 3 2 104.05 103.85 2.20 o -8 4 2 58.07 51.23 4.29 o -7 4 2 64.76 58.94 1.26 o -6 4 2 21.65 21.53 0.42 o -5 4 2 114.95 108.02 2.05 o -4 4 2 169.72 176.73 3.03 o -3 4 2 428.98 411.09 7.82 o -1 4 2 100.52 79.24 4.14 o 0 4 2 41.44 31.26 0.68 o 1 4 2 0.55 1.05 0.12 o 2 4 2 149.80 148.94 2.29 o 3 4 2 31.80 32.44 0.64 o 4 4 2 9.80 10.38 0.21 o 5 4 2 16.47 17.07 0.37 o 6 4 2 121.79 115.89 2.45 o -7 5 2 32.68 29.73 0.59 o -6 5 2 142.22 148.00 2.37 o -5 5 2 3.24 3.63 0.12 o -4 5 2 356.99 328.17 5.19 o -3 5 2 302.35 326.01 5.23 o -2 5 2 1.01 2.35 0.56 o -1 5 2 1271.80 1298.89 39.44 o 0 5 2 629.25 575.18 14.31 o 1 5 2 196.40 197.16 3.85 o 2 5 2 484.85 510.94 8.76 o 3 5 2 100.57 104.05 2.21 o 4 5 2 96.66 101.49 1.93 o 5 5 2 136.91 137.61 2.61 o 6 5 2 9.41 8.49 0.30 o -7 6 2 3.09 3.95 0.17 o -6 6 2 1.04 1.36 0.10 o -5 6 2 771.52 755.41 14.11 o -4 6 2 301.03 285.79 4.53 o -3 6 2 107.58 120.30 2.47 o -2 6 2 1581.13 1568.63 66.32 o -1 6 2 99.73 99.30 3.01 o 0 6 2 8.85 7.45 0.23 o 1 6 2 1444.07 1320.08 85.84 o 2 6 2 160.57 192.82 3.62 o 3 6 2 119.45 122.16 2.59 o 4 6 2 531.53 541.62 19.31 o 5 6 2 30.42 31.37 1.38 o 6 6 2 9.22 8.40 0.25 o -7 7 2 1.15 1.80 0.10 o -6 7 2 17.70 16.83 0.42 o -5 7 2 83.42 83.63 1.60 o -4 7 2 19.70 19.46 0.43 o -3 7 2 3.49 4.50 0.17 o -2 7 2 45.11 38.24 0.75 o -1 7 2 16.01 14.99 0.56 o 0 7 2 0.68 0.67 0.12 o 1 7 2 9.37 8.46 0.23 o 2 7 2 1.89 1.35 0.11 o 3 7 2 42.60 41.91 0.82 o 4 7 2 15.40 15.56 0.38 o 5 7 2 56.48 60.07 1.48 o 6 7 2 0.97 1.19 0.09 o -7 8 2 54.35 57.81 2.33 o -6 8 2 70.25 69.19 1.72 o -5 8 2 0.69 0.51 0.08 o -4 8 2 261.52 250.46 4.71 o -3 8 2 1.19 3.93 0.16 o -2 8 2 15.77 16.71 0.42 o -1 8 2 19.35 18.12 0.43 o 0 8 2 0.30 0.32 0.08 o 1 8 2 5.11 5.52 0.18 o 2 8 2 2.47 4.52 0.14 o 3 8 2 83.11 90.79 1.94 o 4 8 2 56.62 59.40 1.28 o 5 8 2 94.26 93.59 2.29 o -7 9 2 6.93 8.83 0.45 o -6 9 2 2.55 3.09 0.13 o -5 9 2 506.27 468.18 9.80 o -4 9 2 43.63 44.77 0.88 o -3 9 2 163.30 176.31 4.30 o -2 9 2 2.38 1.86 0.12 o -1 9 2 93.42 95.92 2.04 o 0 9 2 116.78 121.56 2.29 o 1 9 2 5.44 6.31 0.19 o 2 9 2 47.95 54.55 1.18 o 3 9 2 121.88 123.27 2.62 o 4 9 2 409.84 395.89 9.56 o 5 9 2 14.46 14.21 0.34 o -6 10 2 17.51 16.92 0.45 o -5 10 2 70.80 66.68 1.67 o -4 10 2 47.29 40.66 0.81 o -3 10 2 20.41 21.14 0.49 o -2 10 2 25.87 26.23 0.60 o -1 10 2 21.85 24.40 0.64 o 0 10 2 0.16 0.18 0.09 o 1 10 2 1.05 0.93 0.10 o 2 10 2 1.48 1.64 0.12 o 3 10 2 0.68 0.58 0.08 o 4 10 2 0.11 0.16 0.07 o 5 10 2 85.43 84.92 2.07 o -6 11 2 3.73 3.77 0.16 o -5 11 2 17.15 10.86 0.32 o -4 11 2 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