#------------------------------------------------------------------------------ #$Date: 2023-05-27 05:09:05 +0300 (Sat, 27 May 2023) $ #$Revision: 284039 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022774.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_2022774 _cell_angle_alpha 100.931 _cell_angle_beta 105.305 _cell_angle_gamma 112.679 _cell_length_a 9.8788 _cell_length_b 10.4602 _cell_length_c 11.4831 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.7842 _cod_data_source_file tx2068Isup2.hkl _cod_data_source_block I _shelx_title ' T438 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.62 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0 116.09 115.18 2.62 o 2 0 0 9360.78 9475.86 148.34 o 3 0 0 6.79 5.81 0.60 o 4 0 0 16.90 27.22 1.02 o 5 0 0 75.86 74.87 2.46 o 6 0 0 144.40 124.82 2.10 o 7 0 0 0.21 0.22 0.29 o 8 0 0 36.81 35.66 1.13 o 9 0 0 628.12 650.49 8.47 o 10 0 0 80.80 86.73 2.46 o -11 1 0 0.88 0.50 0.47 o -10 1 0 86.67 94.56 2.19 o -9 1 0 332.48 345.42 4.56 o -8 1 0 833.63 835.99 7.07 o -7 1 0 39.05 46.53 1.03 o -6 1 0 1119.69 1100.01 17.38 o -5 1 0 1451.39 1441.19 21.47 o -4 1 0 653.53 626.90 14.02 o -3 1 0 824.25 878.84 11.58 o -2 1 0 5.30 9.46 0.72 o -1 1 0 275.51 244.77 4.87 o 0 1 0 4103.40 4064.12 77.22 o 1 1 0 625.84 614.02 12.43 o 2 1 0 1417.67 1437.50 23.49 o 3 1 0 1214.00 1390.12 23.33 o 4 1 0 214.07 206.69 3.50 o 5 1 0 96.71 123.01 3.12 o 6 1 0 341.42 326.28 5.03 o 7 1 0 261.92 271.74 4.79 o 8 1 0 0.62 1.43 0.43 o 9 1 0 74.62 84.82 2.46 o 10 1 0 37.52 35.68 2.98 o -11 2 0 14.10 10.26 1.01 o -10 2 0 113.43 111.47 3.53 o -9 2 0 236.83 247.63 4.09 o -8 2 0 279.02 296.06 4.08 o -7 2 0 4.19 5.29 0.36 o -6 2 0 388.37 418.88 7.85 o -5 2 0 652.40 635.74 7.90 o -4 2 0 2132.36 2203.54 27.93 o -3 2 0 598.07 579.51 10.29 o -2 2 0 19.40 22.02 0.77 o -1 2 0 739.31 671.70 11.06 o 0 2 0 768.08 842.97 22.43 o 1 2 0 1884.97 1821.36 50.35 o 2 2 0 333.22 378.09 10.92 o 3 2 0 426.50 479.06 7.27 o 4 2 0 380.99 424.37 6.92 o 5 2 0 124.11 115.32 2.06 o 6 2 0 69.79 81.61 1.64 o 7 2 0 44.99 48.58 1.43 o 8 2 0 31.83 25.09 1.14 o 9 2 0 7.92 7.39 0.64 o -11 3 0 1051.31 1159.24 17.42 o -10 3 0 2.87 4.57 0.93 o -9 3 0 47.90 41.66 1.26 o -8 3 0 8.41 9.97 0.47 o -7 3 0 266.93 270.07 2.36 o -6 3 0 216.93 211.81 3.94 o -5 3 0 3520.22 3530.96 37.56 o -4 3 0 1443.10 1457.90 34.45 o -3 3 0 0.97 1.04 0.29 o -2 3 0 1599.28 1477.82 20.91 o -1 3 0 1129.18 1061.24 20.23 o 0 3 0 140.82 113.70 3.15 o 1 3 0 92.15 95.18 2.75 o 2 3 0 36.47 32.26 2.05 o 3 3 0 78.39 74.50 3.12 o 4 3 0 484.53 501.04 6.51 o 5 3 0 35.38 24.52 0.94 o 6 3 0 951.89 914.49 9.01 o 7 3 0 5.86 4.01 0.67 o 8 3 0 282.19 284.73 5.18 o 9 3 0 16.48 12.16 0.74 o -11 4 0 46.92 52.78 3.33 o -10 4 0 144.80 140.55 2.60 o -9 4 0 145.30 153.92 2.42 o -8 4 0 256.17 258.74 3.79 o -7 4 0 213.12 188.97 1.96 o -6 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2.44 o -7 6 0 510.48 505.87 6.28 o -6 6 0 131.74 144.06 3.36 o -5 6 0 1558.02 1414.50 17.60 o -4 6 0 251.58 231.14 5.03 o -3 6 0 106.75 126.29 3.00 o -2 6 0 94.96 107.52 2.95 o -1 6 0 170.24 182.41 4.64 o 0 6 0 11.19 17.55 1.33 o 1 6 0 718.44 713.64 13.05 o 2 6 0 106.52 92.02 2.33 o 3 6 0 69.30 71.40 1.87 o 4 6 0 755.37 706.10 8.05 o 5 6 0 359.22 379.89 6.89 o 6 6 0 31.43 26.51 1.49 o 7 6 0 33.80 21.78 1.59 o -11 7 0 842.84 1077.72 33.69 o -10 7 0 15.50 14.98 0.93 o -9 7 0 67.94 80.62 2.08 o -8 7 0 5.89 7.14 0.47 o -7 7 0 60.81 58.88 1.40 o -6 7 0 58.84 60.30 2.03 o -5 7 0 9.77 15.58 0.84 o -4 7 0 16.11 20.41 1.03 o -3 7 0 50.91 49.18 1.65 o -2 7 0 674.86 719.65 13.33 o -1 7 0 313.23 349.30 7.71 o 0 7 0 247.87 239.52 4.63 o 1 7 0 32.95 27.13 1.31 o 2 7 0 12.46 16.33 0.92 o 3 7 0 0.50 0.53 0.38 o 4 7 0 6.37 7.66 0.65 o 5 7 0 1.26 1.75 0.47 o 6 7 0 0.39 0.12 0.35 o -11 8 0 158.93 176.39 7.95 o -10 8 0 355.70 369.68 6.31 o -9 8 0 172.91 179.83 4.32 o -8 8 0 12.18 9.82 0.68 o -7 8 0 37.56 33.21 1.13 o -6 8 0 40.18 34.06 1.22 o -5 8 0 4.45 5.96 0.62 o -4 8 0 337.53 334.32 4.72 o -3 8 0 11.88 9.57 0.67 o -2 8 0 14.13 8.56 0.78 o -1 8 0 132.85 119.50 3.12 o 0 8 0 52.40 46.11 1.89 o 1 8 0 282.86 253.53 3.85 o 2 8 0 238.61 225.73 4.03 o 3 8 0 37.43 41.36 1.76 o 4 8 0 161.48 152.27 6.65 o 5 8 0 180.98 135.39 5.17 o -11 9 0 8.91 8.92 1.03 o -10 9 0 118.58 133.04 3.65 o -9 9 0 23.28 21.64 1.29 o -8 9 0 130.01 143.78 5.10 o -7 9 0 70.46 71.81 2.70 o -6 9 0 185.60 179.24 5.08 o -5 9 0 57.26 55.55 1.93 o -4 9 0 41.94 34.33 2.34 o -3 9 0 6.37 5.02 0.58 o -2 9 0 35.88 30.28 1.29 o -1 9 0 273.70 290.24 4.78 o 0 9 0 254.18 275.41 5.90 o 1 9 0 31.93 40.36 1.70 o 2 9 0 36.57 45.66 1.69 o 3 9 0 32.31 41.71 2.45 o -11 10 0 72.04 61.43 3.24 o -10 10 0 25.59 24.40 1.30 o -9 10 0 5.37 7.03 0.71 o -8 10 0 122.05 118.56 2.69 o -7 10 0 0.85 0.88 0.42 o -6 10 0 20.74 18.70 1.56 o -5 10 0 34.92 39.76 2.65 o -4 10 0 15.75 19.77 1.17 o -3 10 0 70.67 74.15 3.19 o -2 10 0 341.33 332.78 6.01 o -1 10 0 497.06 545.33 8.36 o 0 10 0 676.24 695.79 10.68 o 1 10 0 48.88 56.99 2.56 o 2 10 0 2.45 1.10 0.45 o -10 11 0 178.26 173.49 9.80 o -9 11 0 253.08 265.97 5.96 o -8 11 0 211.21 205.97 7.18 o -7 11 0 418.23 401.85 6.73 o -6 11 0 239.59 234.96 5.19 o -5 11 0 72.12 61.21 2.46 o -4 11 0 295.12 299.76 5.72 o -3 11 0 13.78 16.02 1.11 o -2 11 0 0.27 0.20 0.35 o -1 11 0 192.50 205.22 3.54 o 0 11 0 74.63 78.66 2.62 o 1 11 0 3.62 3.60 0.53 o -9 12 0 39.18 35.61 2.51 o -8 12 0 0.32 0.43 0.39 o -7 12 0 13.14 13.87 0.92 o -6 12 0 10.25 7.51 0.61 o -5 12 0 33.47 31.84 1.26 o -4 12 0 7.91 6.70 0.66 o -3 12 0 83.89 86.92 2.37 o -2 12 0 52.23 70.87 5.95 o -1 12 0 2.47 2.92 0.71 o -6 13 0 210.30 151.15 5.76 o -5 13 0 18.57 10.56 0.82 o 4 -13 1 0.20 0.62 0.37 o 5 -13 1 14.51 13.76 1.08 o 6 -13 1 172.70 142.79 4.29 o 7 -13 1 15.74 13.06 0.92 o 1 -12 1 25.29 19.33 1.62 o 2 -12 1 564.47 576.33 42.89 o 3 -12 1 130.02 141.64 2.99 o 4 -12 1 0.82 1.07 0.43 o 5 -12 1 10.57 9.46 0.72 o 6 -12 1 11.33 11.94 0.92 o 7 -12 1 0.49 0.55 0.40 o 8 -12 1 68.61 71.91 1.96 o 9 -12 1 2.85 2.85 0.43 o -1 -11 1 175.39 189.23 6.26 o 0 -11 1 5.01 3.24 0.36 o 1 -11 1 10.64 16.74 0.90 o 2 -11 1 101.42 104.67 2.65 o 3 -11 1 9.53 14.18 1.09 o 4 -11 1 19.36 15.73 1.28 o 5 -11 1 19.71 20.02 1.48 o 6 -11 1 50.78 61.07 2.67 o 7 -11 1 87.50 86.05 1.97 o 8 -11 1 1.24 1.35 0.39 o 9 -11 1 234.43 250.15 3.82 o 10 -11 1 24.77 25.01 1.84 o -3 -10 1 228.31 179.33 6.53 o -2 -10 1 47.23 44.17 2.10 o -1 -10 1 10.20 10.16 0.69 o 0 -10 1 46.46 48.77 1.63 o 1 -10 1 222.68 223.97 4.55 o 2 -10 1 1.50 1.28 0.41 o 3 -10 1 396.94 385.09 4.99 o 4 -10 1 69.88 68.74 1.93 o 5 -10 1 167.58 158.01 4.31 o 6 -10 1 16.59 13.22 1.56 o 7 -10 1 58.31 59.32 2.03 o 8 -10 1 27.07 27.74 1.23 o 9 -10 1 41.80 43.08 1.52 o 10 -10 1 0.21 0.83 0.59 o -4 -9 1 20.44 20.07 1.80 o -3 -9 1 299.55 303.24 12.28 o -2 -9 1 51.17 41.44 1.47 o -1 -9 1 0.30 1.06 0.52 o 0 -9 1 39.65 33.46 1.37 o 1 -9 1 360.66 344.32 8.19 o 2 -9 1 72.16 81.79 1.93 o 3 -9 1 0.33 0.90 0.33 o 4 -9 1 387.40 396.09 7.16 o 5 -9 1 65.30 57.05 2.15 o 6 -9 1 218.26 208.43 5.91 o 7 -9 1 299.29 308.44 4.41 o 8 -9 1 79.26 87.41 1.89 o 9 -9 1 0.74 1.00 0.43 o 10 -9 1 15.13 19.94 1.12 o 11 -9 1 17.12 17.24 1.89 o -5 -8 1 5.25 3.58 0.63 o -4 -8 1 108.85 101.50 2.94 o -3 -8 1 203.15 216.65 4.10 o -2 -8 1 324.98 320.20 5.18 o -1 -8 1 0.06 0.10 0.40 o 0 -8 1 8.76 7.98 0.94 o 1 -8 1 3.62 5.77 0.72 o 2 -8 1 243.46 239.92 4.08 o 3 -8 1 265.26 255.95 4.78 o 4 -8 1 390.26 382.24 5.70 o 5 -8 1 76.95 75.58 3.38 o 6 -8 1 2.07 3.04 0.45 o 7 -8 1 21.78 21.46 0.86 o 8 -8 1 271.32 292.78 6.70 o 9 -8 1 124.98 135.68 3.38 o 10 -8 1 204.79 209.48 4.01 o 11 -8 1 41.32 44.65 3.30 o -6 -7 1 32.73 28.88 1.33 o -5 -7 1 172.67 165.53 6.45 o -4 -7 1 81.20 93.05 2.59 o -3 -7 1 102.24 107.39 2.05 o -2 -7 1 1.32 1.56 0.39 o -1 -7 1 14.08 9.79 0.86 o 0 -7 1 120.50 102.85 2.97 o 1 -7 1 928.14 1032.89 16.60 o 2 -7 1 813.48 889.47 32.67 o 3 -7 1 375.43 347.74 6.33 o 4 -7 1 0.17 0.19 0.30 o 5 -7 1 6.78 3.71 0.50 o 6 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382.59 7.85 o 4 -5 1 1244.03 1120.52 17.44 o 5 -5 1 269.85 258.35 4.97 o 6 -5 1 143.01 134.78 2.09 o 7 -5 1 0.97 0.95 0.20 o 8 -5 1 198.73 190.94 2.33 o 9 -5 1 45.83 55.99 1.31 o 10 -5 1 22.65 24.95 1.06 o 11 -5 1 130.43 130.83 5.77 o -8 -4 1 108.66 126.68 3.64 o -7 -4 1 77.44 78.56 3.30 o -6 -4 1 40.43 28.59 1.13 o -5 -4 1 352.28 342.15 4.41 o -4 -4 1 528.81 513.35 6.19 o -3 -4 1 3.26 3.33 0.61 o -2 -4 1 0.96 4.38 0.67 o -1 -4 1 540.60 587.84 13.07 o 0 -4 1 613.67 643.04 10.98 o 1 -4 1 66.53 67.31 3.27 o 2 -4 1 58.76 53.15 1.84 o 3 -4 1 31.36 31.23 1.60 o 4 -4 1 5.41 5.21 0.35 o 5 -4 1 54.70 51.53 1.60 o 6 -4 1 585.06 584.44 10.27 o 7 -4 1 463.25 429.32 4.84 o 8 -4 1 424.56 451.53 4.92 o 9 -4 1 34.62 35.86 1.17 o 10 -4 1 464.23 472.91 8.61 o 11 -4 1 258.36 272.13 9.10 o -9 -3 1 0.23 0.31 0.28 o -8 -3 1 130.84 131.74 2.97 o -7 -3 1 81.72 71.72 2.21 o -6 -3 1 0.53 1.29 0.32 o -5 -3 1 57.33 65.87 1.54 o -4 -3 1 13.68 26.73 1.62 o -3 -3 1 1.64 5.36 0.80 o -2 -3 1 1034.09 1058.08 22.36 o 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