#------------------------------------------------------------------------------ #$Date: 2023-10-10 05:19:25 +0300 (Tue, 10 Oct 2023) $ #$Revision: 286864 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022899.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_2022899 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 14.5918 _cell_length_b 9.3121 _cell_length_c 26.7948 _exptl_crystal_F_000 1648.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file lo5093KA1032_0m_def-pyro_2_4sup13.hkl _cod_data_source_block KA1032_0m_def-pyro_2_4 _shelx_title ' KA1032_0m_a.res in Pna2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 315.25 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, 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 0 0 -34 1607.29 1596.50 166.13 o 2 0 -34 38.07 -60.36 91.20 o 4 0 -34 567.26 516.02 72.66 o 1 1 -34 0.21 -59.93 39.95 o 2 1 -34 128.26 93.06 36.45 o 3 1 -34 169.46 76.09 43.82 o 0 2 -34 133.25 48.84 61.17 o 1 2 -34 14.34 63.00 62.78 o 2 2 -34 38.81 55.16 52.79 o 2 0 -33 193.95 153.87 96.28 o 4 0 -33 846.77 825.21 72.52 o 6 0 -33 7.50 97.64 129.39 o 0 1 -33 67.25 17.21 57.87 o 1 1 -33 161.01 60.72 40.84 o 2 1 -33 300.93 317.10 37.71 o 3 1 -33 243.12 195.12 39.20 o 4 1 -33 118.66 193.84 60.66 o 5 1 -33 41.81 131.28 38.88 o 1 2 -33 83.39 145.31 44.90 o 2 2 -33 14.25 71.66 37.87 o 3 2 -33 111.89 138.24 45.40 o 4 2 -33 460.98 334.58 61.13 o 5 2 -33 86.85 18.96 43.38 o 0 3 -33 433.90 378.95 65.55 o 1 3 -33 35.76 56.82 43.34 o 2 3 -33 21.56 21.34 38.42 o 3 3 -33 117.74 86.80 41.15 o 0 0 -32 270.44 268.26 78.42 o 2 0 -32 754.83 616.19 127.50 o 4 0 -32 258.58 211.56 48.95 o 6 0 -32 359.20 341.71 73.07 o 1 1 -32 659.22 541.55 53.85 o 2 1 -32 453.07 326.84 42.53 o 3 1 -32 462.15 375.79 38.59 o 4 1 -32 198.22 117.84 36.61 o 5 1 -32 125.58 150.03 41.77 o 6 1 -32 207.80 158.14 48.99 o 7 1 -32 45.55 94.05 51.62 o 0 2 -32 389.15 392.57 112.54 o 1 2 -32 562.28 507.57 41.08 o 2 2 -32 303.87 246.93 37.94 o 3 2 -32 10.53 13.82 53.69 o 4 2 -32 28.87 45.59 36.43 o 5 2 -32 58.38 -20.56 37.12 o 6 2 -32 132.75 131.87 49.94 o 1 3 -32 246.62 311.03 32.26 o 2 3 -32 46.72 58.55 37.60 o 3 3 -32 106.42 20.77 38.64 o 4 3 -32 243.80 198.70 41.73 o 5 3 -32 117.22 68.66 42.47 o 0 4 -32 0.64 45.41 35.22 o 1 4 -32 32.70 36.92 34.12 o 2 4 -32 24.46 -8.13 34.62 o 3 4 -32 64.42 56.75 37.42 o 4 4 -32 87.50 138.50 43.29 o 2 0 -31 2921.80 2513.74 115.12 o 4 0 -31 117.31 48.18 87.06 o 6 0 -31 111.51 89.94 77.74 o 8 0 -31 117.27 189.00 72.35 o 0 1 -31 4835.63 4507.56 235.03 o 1 1 -31 450.39 419.35 73.20 o 2 1 -31 824.61 850.64 50.46 o 3 1 -31 1802.47 1841.36 75.54 o 4 1 -31 425.05 353.73 41.35 o 5 1 -31 49.55 17.53 32.89 o 6 1 -31 45.89 -4.11 54.39 o 7 1 -31 28.28 33.79 47.00 o 8 1 -31 64.81 39.99 60.94 o 1 2 -31 1147.77 961.62 59.38 o 2 2 -31 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33.75 43.54 o 7 1 -30 127.09 65.82 48.38 o 8 1 -30 5.69 11.96 62.46 o 9 1 -30 126.75 109.68 61.02 o 0 2 -30 116.39 131.49 48.22 o 1 2 -30 251.11 231.27 32.46 o 2 2 -30 69.08 -4.96 31.57 o 3 2 -30 16.73 -0.89 33.36 o 4 2 -30 374.70 311.24 34.43 o 5 2 -30 85.77 95.31 34.79 o 6 2 -30 3.83 -46.89 41.79 o 7 2 -30 80.35 188.06 63.65 o 8 2 -30 26.96 100.40 55.87 o 9 2 -30 43.62 55.90 62.54 o 1 3 -30 43.84 7.59 18.98 o 2 3 -30 497.22 402.58 42.44 o 3 3 -30 174.58 66.77 37.57 o 4 3 -30 64.59 69.46 34.53 o 5 3 -30 43.48 91.31 33.61 o 6 3 -30 147.40 143.06 39.41 o 7 3 -30 177.95 210.12 47.68 o 8 3 -30 56.08 39.80 58.55 o 0 4 -30 674.02 948.89 64.03 o 1 4 -30 302.89 312.46 31.88 o 2 4 -30 140.85 152.28 22.89 o 3 4 -30 650.66 567.59 54.77 o 4 4 -30 76.85 91.54 30.79 o 5 4 -30 44.00 55.20 36.23 o 6 4 -30 74.47 77.09 45.39 o 7 4 -30 96.58 130.59 50.75 o 1 5 -30 8.13 -18.22 32.80 o 2 5 -30 32.03 67.55 40.32 o 3 5 -30 80.25 96.03 25.01 o 4 5 -30 99.64 130.10 41.30 o 5 5 -30 38.54 34.35 60.57 o 0 6 -30 164.02 214.36 39.06 o 1 6 -30 8.34 -10.04 24.68 o 2 6 -30 71.78 112.78 45.84 o 2 0 -29 183.49 100.07 31.96 o 4 0 -29 393.06 372.33 66.61 o 6 0 -29 649.58 634.03 66.05 o 8 0 -29 39.12 87.10 107.85 o 10 0 -29 715.15 605.84 117.91 o 0 1 -29 1220.65 1431.59 97.81 o 1 1 -29 55.50 54.23 31.83 o 2 1 -29 111.38 86.38 27.94 o 3 1 -29 346.04 363.15 40.51 o 4 1 -29 55.17 37.28 30.79 o 5 1 -29 1323.17 1234.45 58.61 o 6 1 -29 143.19 168.60 59.78 o 7 1 -29 607.23 482.22 65.42 o 8 1 -29 69.83 -2.66 45.41 o 9 1 -29 84.34 154.77 73.16 o 10 1 -29 487.21 496.52 84.04 o 1 2 -29 178.35 177.26 30.15 o 2 2 -29 17.62 40.13 32.51 o 3 2 -29 58.04 54.64 25.75 o 4 2 -29 119.31 122.05 29.47 o 5 2 -29 695.87 637.01 43.39 o 6 2 -29 175.88 193.63 48.12 o 7 2 -29 347.47 296.67 45.17 o 8 2 -29 131.57 56.89 63.63 o 9 2 -29 2.94 48.19 50.15 o 10 2 -29 8.10 82.15 63.07 o 0 3 -29 9.04 36.78 24.75 o 1 3 -29 26.98 31.63 24.39 o 2 3 -29 38.82 31.11 35.87 o 3 3 -29 455.25 336.11 54.24 o 4 3 -29 67.40 57.10 29.35 o 5 3 -29 27.64 52.33 32.92 o 6 3 -29 18.87 24.89 35.01 o 7 3 -29 44.81 -48.97 49.49 o 8 3 -29 13.25 2.67 47.95 o 9 3 -29 73.16 6.44 60.41 o 1 4 -29 355.23 423.42 45.82 o 2 4 -29 193.14 182.45 20.07 o 3 4 -29 157.42 181.88 30.27 o 4 4 -29 95.58 68.46 52.42 o 5 4 -29 30.21 35.18 31.63 o 6 4 -29 90.02 81.44 41.99 o 7 4 -29 87.51 55.28 40.72 o 8 4 -29 148.41 81.17 51.56 o 0 5 -29 24.86 29.24 44.70 o 1 5 -29 14.05 -7.12 20.93 o 2 5 -29 4.44 -31.24 20.83 o 3 5 -29 165.12 163.34 26.45 o 4 5 -29 71.37 112.85 31.94 o 5 5 -29 83.87 38.65 45.89 o 6 5 -29 122.45 132.49 85.45 o 1 6 -29 16.06 22.36 23.17 o 2 6 -29 19.06 2.17 36.07 o 3 6 -29 0.70 54.04 31.99 o 4 6 -29 194.59 243.95 37.99 o 0 0 -28 3348.57 3568.52 261.39 o 2 0 -28 130.50 133.08 30.58 o 4 0 -28 191.61 163.95 36.16 o 6 0 -28 48.41 62.33 51.33 o 8 0 -28 33.93 -25.56 82.97 o 10 0 -28 172.00 183.58 70.44 o 1 1 -28 207.95 203.54 37.28 o 2 1 -28 60.06 46.81 23.99 o 3 1 -28 92.47 66.31 26.94 o 4 1 -28 19.63 24.77 25.86 o 5 1 -28 173.32 163.42 33.42 o 6 1 -28 177.99 121.79 64.46 o 7 1 -28 687.28 604.05 70.50 o 8 1 -28 360.80 342.81 50.07 o 9 1 -28 440.79 493.69 82.00 o 10 1 -28 107.64 227.87 72.02 o 11 1 -28 166.42 171.08 77.20 o 0 2 -28 34.09 33.84 23.91 o 1 2 -28 218.62 219.91 31.13 o 2 2 -28 2.32 -2.27 30.53 o 3 2 -28 0.09 27.18 22.70 o 4 2 -28 2.30 4.58 26.50 o 5 2 -28 129.80 68.67 73.83 o 6 2 -28 44.74 2.37 42.25 o 7 2 -28 108.21 57.52 58.43 o 8 2 -28 14.20 70.42 47.51 o 9 2 -28 46.88 114.37 66.55 o 10 2 -28 57.55 182.39 110.94 o 1 3 -28 24.10 3.74 16.20 o 2 3 -28 5.92 69.88 36.11 o 3 3 -28 37.97 -19.08 25.02 o 4 3 -28 137.43 106.37 30.16 o 5 3 -28 145.96 145.84 30.97 o 6 3 -28 82.97 95.71 44.06 o 7 3 -28 75.40 3.06 40.83 o 8 3 -28 84.10 8.86 44.76 o 9 3 -28 20.39 -63.98 56.34 o 10 3 -28 77.97 124.55 92.84 o 0 4 -28 248.71 309.87 36.95 o 1 4 -28 85.99 71.28 17.12 o 2 4 -28 37.56 42.93 22.89 o 3 4 -28 140.13 180.80 42.08 o 4 4 -28 112.37 180.45 35.82 o 5 4 -28 25.25 -11.68 38.50 o 6 4 -28 42.28 71.25 46.88 o 7 4 -28 10.01 -66.15 44.10 o 8 4 -28 160.99 122.04 109.84 o 9 4 -28 25.69 136.06 60.75 o 1 5 -28 72.63 35.92 18.76 o 2 5 -28 98.96 74.38 19.92 o 3 5 -28 114.45 114.73 23.75 o 4 5 -28 236.41 267.73 24.20 o 5 5 -28 542.80 558.75 41.42 o 6 5 -28 147.92 117.41 41.71 o 7 5 -28 114.73 100.06 41.78 o 8 5 -28 18.95 2.57 77.09 o 0 6 -28 291.30 297.33 37.90 o 1 6 -28 0.84 33.95 33.48 o 2 6 -28 18.42 54.63 29.13 o 3 6 -28 176.10 193.30 24.36 o 4 6 -28 910.08 920.45 64.38 o 5 6 -28 399.19 474.45 33.13 o 6 6 -28 231.61 351.60 61.53 o 1 7 -28 28.62 11.60 25.37 o 2 7 -28 22.61 13.51 56.00 o 2 0 -27 10.17 38.46 35.24 o 4 0 -27 16.43 -19.11 35.93 o 6 0 -27 445.33 500.75 81.18 o 8 0 -27 375.80 334.90 59.73 o 10 0 -27 70.05 195.17 93.33 o 0 1 -27 1141.59 1144.98 171.74 o 1 1 -27 41.68 35.28 43.09 o 2 1 -27 42.41 -14.95 23.40 o 3 1 -27 39.59 12.90 24.90 o 4 1 -27 129.04 156.38 25.24 o 5 1 -27 13.97 -5.35 30.01 o 6 1 -27 12.77 -46.59 35.88 o 7 1 -27 397.55 362.43 38.41 o 8 1 -27 6.94 -0.37 40.24 o 9 1 -27 43.31 270.97 86.55 o 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54.02 o 10 4 -27 464.61 232.08 68.15 o 0 5 -27 7.88 20.67 23.07 o 1 5 -27 10.36 -22.13 18.87 o 2 5 -27 97.70 126.81 18.88 o 3 5 -27 8.57 65.87 43.53 o 4 5 -27 153.21 133.91 25.78 o 5 5 -27 261.27 251.82 23.42 o 6 5 -27 105.88 111.61 30.09 o 7 5 -27 520.12 517.88 62.69 o 8 5 -27 204.16 241.98 101.74 o 9 5 -27 310.78 327.76 77.07 o 1 6 -27 188.43 175.63 48.64 o 2 6 -27 232.76 247.25 25.27 o 3 6 -27 389.61 422.67 36.79 o 4 6 -27 381.56 380.35 38.12 o 5 6 -27 441.80 390.75 34.84 o 6 6 -27 1713.53 1722.00 83.11 o 7 6 -27 501.33 545.52 56.65 o 0 7 -27 262.97 146.22 86.94 o 1 7 -27 0.10 16.78 28.95 o 2 7 -27 95.21 81.46 26.56 o 3 7 -27 9.92 24.26 37.30 o 4 7 -27 147.36 164.37 36.09 o 0 0 -26 343.36 889.88 97.10 o 2 0 -26 231.62 231.46 28.20 o 4 0 -26 173.69 181.00 36.11 o 6 0 -26 7.09 -6.90 38.42 o 8 0 -26 168.50 167.16 78.66 o 10 0 -26 394.46 323.25 86.16 o 12 0 -26 22.42 218.69 106.20 o 1 1 -26 116.61 42.50 22.75 o 2 1 -26 67.27 47.33 19.63 o 3 1 -26 17.48 -29.60 19.74 o 4 1 -26 46.87 39.05 31.17 o 5 1 -26 188.48 181.24 33.09 o 6 1 -26 37.92 13.23 28.52 o 7 1 -26 99.21 98.56 31.55 o 8 1 -26 74.43 2.03 59.04 o 9 1 -26 762.83 808.75 125.25 o 10 1 -26 395.03 427.11 83.92 o 11 1 -26 71.54 87.59 64.99 o 12 1 -26 722.81 685.80 151.12 o 0 2 -26 21.09 1.14 17.40 o 1 2 -26 144.23 132.36 18.32 o 2 2 -26 75.28 17.08 17.03 o 3 2 -26 282.79 207.58 25.13 o 4 2 -26 109.18 120.77 25.20 o 5 2 -26 235.38 192.15 25.10 o 6 2 -26 30.53 53.34 29.64 o 7 2 -26 154.24 148.69 52.79 o 8 2 -26 21.95 -45.02 35.07 o 9 2 -26 33.71 102.39 52.86 o 10 2 -26 132.78 491.31 107.75 o 11 2 -26 26.89 -12.59 105.52 o 12 2 -26 175.11 121.75 72.04 o 1 3 -26 466.19 508.78 25.72 o 2 3 -26 272.92 301.77 22.07 o 3 3 -26 64.73 22.92 31.30 o 4 3 -26 10.35 -15.96 26.67 o 5 3 -26 270.71 201.51 24.75 o 6 3 -26 177.17 90.72 31.10 o 7 3 -26 541.92 420.08 48.55 o 8 3 -26 47.46 -45.77 90.50 o 9 3 -26 124.87 23.34 48.90 o 10 3 -26 147.44 120.82 155.53 o 11 3 -26 11.40 -37.82 67.55 o 0 4 -26 770.97 905.88 55.25 o 1 4 -26 61.94 56.63 13.61 o 2 4 -26 388.19 416.98 30.29 o 3 4 -26 2213.84 2507.09 84.95 o 4 4 -26 227.91 280.60 47.19 o 5 4 -26 10.54 50.11 24.00 o 6 4 -26 163.80 120.64 43.67 o 7 4 -26 303.27 343.55 48.22 o 8 4 -26 140.33 119.99 44.02 o 9 4 -26 1.34 22.94 50.51 o 10 4 -26 135.58 232.58 130.74 o 1 5 -26 19.96 1.08 16.37 o 2 5 -26 182.94 192.17 19.67 o 3 5 -26 15.23 10.43 20.09 o 4 5 -26 84.75 45.37 27.35 o 5 5 -26 37.81 -15.41 42.87 o 6 5 -26 180.39 231.69 29.71 o 7 5 -26 692.83 752.30 52.61 o 8 5 -26 207.76 76.67 46.37 o 9 5 -26 395.49 485.60 94.69 o 0 6 -26 72.96 84.17 27.49 o 1 6 -26 354.45 353.13 26.89 o 2 6 -26 43.24 72.34 21.90 o 3 6 -26 31.94 11.20 19.06 o 4 6 -26 8.07 12.07 18.28 o 5 6 -26 1495.72 1697.85 63.93 o 6 6 -26 924.42 989.58 49.84 o 7 6 -26 974.93 1103.57 93.65 o 8 6 -26 725.97 810.10 59.26 o 1 7 -26 4.11 7.74 20.82 o 2 7 -26 8.32 -7.56 20.59 o 3 7 -26 28.75 -1.32 20.99 o 4 7 -26 61.22 91.09 23.03 o 5 7 -26 199.58 223.93 24.54 o 6 7 -26 67.28 54.97 29.03 o 0 8 -26 59.60 121.90 56.43 o 1 8 -26 95.26 95.48 35.92 o 2 0 -25 1094.61 1053.61 60.73 o 4 0 -25 508.74 381.38 60.60 o 6 0 -25 156.32 283.56 56.15 o 8 0 -25 68.17 -1.28 44.61 o 12 0 -25 370.39 679.22 109.88 o 0 1 -25 94.20 86.56 59.15 o 1 1 -25 946.07 869.69 48.58 o 2 1 -25 244.27 198.55 21.15 o 3 1 -25 38.67 41.26 21.07 o 4 1 -25 57.24 18.58 26.55 o 5 1 -25 20.22 34.71 32.19 o 6 1 -25 286.55 342.15 45.82 o 7 1 -25 15.80 28.06 28.41 o 8 1 -25 162.03 78.63 31.65 o 9 1 -25 278.73 378.56 97.56 o 10 1 -25 1092.12 1312.70 232.88 o 11 1 -25 750.78 861.75 199.57 o 12 1 -25 805.65 892.18 89.28 o 13 1 -25 39.14 137.21 71.35 o 1 2 -25 437.44 431.76 32.95 o 2 2 -25 116.03 105.75 23.21 o 3 2 -25 530.89 370.81 38.55 o 4 2 -25 98.19 144.33 31.04 o 5 2 -25 1040.11 931.81 45.12 o 6 2 -25 172.13 182.35 33.69 o 7 2 -25 91.28 87.24 30.50 o 8 2 -25 67.59 27.40 32.34 o 9 2 -25 35.45 2.61 79.58 o 10 2 -25 17.37 139.09 55.41 o 11 2 -25 217.50 184.04 63.94 o 12 2 -25 514.44 646.60 124.11 o 0 3 -25 116.08 129.13 18.27 o 1 3 -25 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