#------------------------------------------------------------------------------ #$Date: 2023-07-13 05:07:57 +0300 (Thu, 13 Jul 2023) $ #$Revision: 285196 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312154.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_2312154 _cell_angle_alpha 102.427 _cell_angle_beta 101.890 _cell_angle_gamma 91.876 _cell_length_a 6.9500 _cell_length_b 9.5921 _cell_length_c 13.6040 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.6585 _cod_data_source_file bs30012bsup3.hkl _cod_data_source_block 2b _shelx_title ' K1010_0m_b.res in P1 New:P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.01 _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 2 0 0 85.42 80.12 3.77 o 3 0 0 1042.41 988.70 12.23 o 4 0 0 1045.25 990.05 14.36 o 5 0 0 1321.76 1275.85 15.62 o 6 0 0 520.21 676.38 9.79 o 7 0 0 23.82 25.17 1.62 o 8 0 0 1.31 4.10 1.22 o 9 0 0 140.07 136.16 3.46 o 10 0 0 157.14 175.37 6.26 o -10 1 0 0.35 1.55 1.86 o -9 1 0 256.23 252.83 5.86 o -8 1 0 554.95 554.83 8.85 o -7 1 0 208.51 186.61 3.61 o -6 1 0 55.15 52.96 1.67 o -5 1 0 54.38 57.08 1.15 o -4 1 0 2820.50 2633.74 29.89 o -3 1 0 6745.53 6628.68 104.11 o -2 1 0 4633.94 4772.79 106.52 o 0 1 0 425.15 442.81 7.25 o 2 1 0 2505.58 2412.58 33.33 o 3 1 0 876.20 1124.93 15.39 o 4 1 0 1113.21 1400.93 17.19 o 5 1 0 72.92 90.91 3.67 o 6 1 0 887.93 837.55 11.94 o 7 1 0 503.49 468.55 7.28 o 8 1 0 230.90 234.95 4.47 o 9 1 0 90.04 105.68 3.09 o 10 1 0 0.30 11.49 2.20 o -10 2 0 97.23 100.13 6.09 o -9 2 0 50.69 60.58 5.00 o -8 2 0 218.80 211.98 4.24 o -7 2 0 699.14 675.84 8.86 o -6 2 0 1264.66 1196.30 15.57 o -5 2 0 2539.27 2491.06 28.38 o -4 2 0 1759.99 1769.01 21.22 o -3 2 0 766.68 732.51 8.56 o -2 2 0 2954.73 3076.99 34.41 o -1 2 0 1777.01 1702.70 17.78 o 1 2 0 731.90 755.39 12.89 o 2 2 0 1836.90 2038.64 28.28 o 3 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14.04 1.77 o 5 10 0 170.91 165.86 4.25 o 6 10 0 106.64 115.83 5.54 o -7 11 0 82.08 74.22 4.86 o -6 11 0 194.62 193.65 5.35 o -5 11 0 230.12 243.12 5.89 o -4 11 0 117.20 121.07 3.93 o -3 11 0 305.59 305.51 6.63 o -2 11 0 402.25 396.40 7.61 o -1 11 0 990.84 1020.96 17.04 o 0 11 0 352.27 363.06 7.01 o 1 11 0 1.53 4.83 1.03 o 2 11 0 118.32 116.55 2.88 o 3 11 0 312.75 290.57 6.22 o 4 11 0 369.96 372.43 7.32 o 5 11 0 64.14 77.07 3.03 o -5 12 0 568.72 582.86 13.83 o -4 12 0 678.29 698.86 12.51 o -3 12 0 135.87 158.58 4.21 o -2 12 0 3.59 5.48 1.52 o -1 12 0 30.64 27.09 2.19 o 0 12 0 295.51 293.29 6.14 o 1 12 0 349.60 347.77 6.05 o 2 12 0 72.08 71.09 2.54 o 3 12 0 0.11 6.72 1.41 o 4 12 0 111.68 104.42 3.44 o -3 13 0 465.09 485.96 9.41 o -2 13 0 187.41 171.68 4.57 o -1 13 0 67.93 55.21 2.82 o 0 13 0 55.28 79.76 2.82 o 1 13 0 152.20 169.12 3.90 o 2 13 0 293.69 303.15 6.65 o 3 13 0 137.99 144.42 6.62 o 1 14 0 230.16 217.71 13.07 o -1 -14 1 234.56 222.10 9.93 o 0 -14 1 393.38 371.17 15.75 o -3 -13 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1 129.45 130.21 3.51 o -3 -10 1 1293.87 1303.15 21.32 o -2 -10 1 1156.44 1219.28 17.14 o -1 -10 1 132.34 144.55 5.43 o 0 -10 1 14.86 25.19 2.19 o 1 -10 1 29.41 26.53 1.87 o 2 -10 1 619.65 613.16 11.36 o 3 -10 1 377.57 403.56 7.83 o 4 -10 1 2.20 13.50 3.36 o 5 -10 1 0.88 0.00 1.77 o 6 -10 1 126.05 116.53 3.28 o 7 -10 1 399.09 393.49 7.10 o -7 -9 1 99.60 100.31 3.62 o -6 -9 1 321.70 322.95 6.58 o -5 -9 1 172.64 162.78 3.99 o -4 -9 1 379.29 368.81 6.92 o -3 -9 1 61.55 99.58 5.30 o -2 -9 1 589.09 569.90 6.87 o -1 -9 1 1134.20 1111.37 13.84 o 0 -9 1 682.41 695.22 9.06 o 1 -9 1 283.86 309.24 6.01 o 2 -9 1 18.18 64.42 4.30 o 3 -9 1 473.34 519.48 16.30 o 4 -9 1 824.43 837.45 14.38 o 5 -9 1 489.31 467.14 7.61 o 6 -9 1 280.65 264.50 5.13 o 7 -9 1 22.96 31.43 2.28 o 8 -9 1 98.39 118.58 5.41 o -7 -8 1 95.58 93.75 3.25 o -6 -8 1 1.32 29.44 2.19 o -5 -8 1 49.05 49.64 2.22 o -4 -8 1 221.49 192.36 4.11 o -3 -8 1 860.86 790.27 13.76 o -2 -8 1 551.73 539.15 7.12 o -1 -8 1 201.28 194.77 2.98 o 0 -8 1 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763.73 12.35 o -2 -4 1 1779.36 1978.11 89.00 o -1 -4 1 5402.95 5351.67 147.28 o 1 -4 1 5833.77 5745.25 90.47 o 2 -4 1 1609.87 1909.97 47.87 o 3 -4 1 1730.63 1952.70 22.06 o 4 -4 1 978.53 1019.79 20.21 o 5 -4 1 2569.93 2414.80 27.15 o 6 -4 1 195.92 169.50 2.85 o 7 -4 1 26.61 35.33 2.02 o 8 -4 1 1.31 23.89 3.67 o 9 -4 1 68.66 93.91 3.63 o -9 -3 1 139.24 142.27 3.97 o -8 -3 1 415.88 409.97 7.71 o -7 -3 1 148.29 166.15 5.58 o -6 -3 1 51.48 113.37 5.46 o -5 -3 1 0.48 100.76 5.10 o -4 -3 1 4247.58 3882.40 62.10 o -3 -3 1 4561.74 4274.89 92.80 o -2 -3 1 1159.37 1042.45 14.16 o -1 -3 1 2423.67 2373.75 66.39 o 0 -3 1 493.01 574.49 9.13 o 1 -3 1 1548.19 1544.09 17.42 o 2 -3 1 5425.50 5488.07 86.26 o 3 -3 1 2101.12 2078.01 23.78 o 4 -3 1 1756.86 1685.70 20.42 o 5 -3 1 12.02 10.35 0.89 o 6 -3 1 933.96 904.94 11.42 o 7 -3 1 540.36 533.80 8.17 o 8 -3 1 264.43 281.73 5.12 o 9 -3 1 96.49 103.28 3.73 o -10 -2 1 61.55 67.54 3.67 o -9 -2 1 30.97 27.36 2.13 o -8 -2 1 90.09 114.20 2.97 o -7 -2 1 688.78 657.10 9.80 o -6 -2 1 761.41 723.49 10.47 o -5 -2 1 2457.53 2249.63 31.28 o -4 -2 1 1963.93 1892.03 26.93 o -2 -2 1 888.98 1365.38 66.62 o -1 -2 1 3004.91 3072.60 52.39 o 1 -2 1 1146.23 1165.04 16.21 o 2 -2 1 1955.78 1878.28 23.33 o 3 -2 1 2307.52 2174.19 27.20 o 4 -2 1 2570.69 2725.96 30.79 o 5 -2 1 3224.84 3103.11 35.28 o 6 -2 1 1118.43 1057.24 13.20 o 7 -2 1 14.26 13.80 1.04 o 8 -2 1 120.26 119.94 3.71 o 9 -2 1 116.43 97.62 3.59 o -10 -1 1 41.62 55.75 3.06 o -9 -1 1 294.61 303.05 5.58 o -8 -1 1 461.08 451.70 7.27 o -7 -1 1 41.50 26.21 1.61 o -6 -1 1 9.72 18.22 3.09 o -5 -1 1 275.66 251.22 4.04 o -4 -1 1 3367.21 3135.87 43.90 o -3 -1 1 7616.78 7523.60 143.03 o -1 -1 1 0.68 3.10 0.20 o 2 -1 1 2244.19 2760.29 47.69 o 4 -1 1 674.47 643.31 7.31 o 5 -1 1 448.25 431.75 5.71 o 6 -1 1 1624.46 1604.31 19.62 o 7 -1 1 759.93 741.59 11.31 o 8 -1 1 32.14 56.30 2.24 o 9 -1 1 0.02 39.79 3.38 o 10 -1 1 21.41 20.14 5.73 o -10 0 1 40.62 53.18 3.98 o -9 0 1 10.14 15.14 1.68 o -8 0 1 265.39 285.57 6.22 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