#------------------------------------------------------------------------------ #$Date: 2023-10-20 05:05:17 +0300 (Fri, 20 Oct 2023) $ #$Revision: 287046 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022916.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_2022916 _cell_angle_alpha 66.004 _cell_angle_beta 73.603 _cell_angle_gamma 70.161 _cell_length_a 8.8639 _cell_length_b 9.1035 _cell_length_c 9.2106 _exptl_crystal_F_000 294.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file jq2030Isup4.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.55 _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 2030.50 1950.70 38.49 o 3 0 0 256.02 268.94 6.37 o 4 0 0 224.62 210.96 6.38 o 5 0 0 659.28 647.50 17.73 o 6 0 0 675.71 675.11 17.68 o 7 0 0 296.19 300.81 10.48 o 8 0 0 125.09 130.23 5.95 o 9 0 0 276.05 291.74 13.49 o 10 0 0 0.34 6.79 4.76 o -10 1 0 55.75 50.25 9.34 o -9 1 0 46.00 53.20 4.36 o -8 1 0 213.73 236.96 13.49 o -7 1 0 306.30 307.47 14.16 o -6 1 0 64.27 60.91 2.26 o -5 1 0 451.93 468.39 12.13 o -4 1 0 502.03 507.37 12.59 o -3 1 0 995.51 1033.21 23.50 o -2 1 0 11567.43 10927.10 204.09 o -1 1 0 816.11 878.07 15.30 o 0 1 0 3123.82 3016.88 57.09 o 1 1 0 3680.64 3453.11 90.84 o 2 1 0 868.13 899.15 23.06 o 3 1 0 268.02 257.34 10.75 o 4 1 0 1992.02 1947.11 69.99 o 5 1 0 244.02 261.68 13.29 o 6 1 0 255.44 270.30 11.06 o 7 1 0 426.66 443.51 21.64 o 8 1 0 161.45 170.76 8.41 o 9 1 0 446.97 461.69 24.02 o 10 1 0 93.00 94.32 10.24 o 11 1 0 46.92 54.57 13.34 o -10 2 0 162.34 166.60 12.07 o -9 2 0 37.47 45.95 4.57 o -8 2 0 142.62 132.91 7.71 o -7 2 0 272.07 283.93 11.90 o -6 2 0 514.94 523.61 14.32 o -5 2 0 528.88 567.01 13.64 o -4 2 0 1483.21 1521.70 34.61 o -3 2 0 2589.24 2696.69 57.82 o -2 2 0 713.25 712.17 15.83 o -1 2 0 800.80 800.29 14.61 o 0 2 0 682.51 736.53 14.30 o 1 2 0 629.18 652.40 13.11 o 2 2 0 2424.54 2462.84 50.15 o 3 2 0 833.95 778.78 17.74 o 4 2 0 29.66 25.00 1.14 o 5 2 0 257.91 270.17 9.33 o 6 2 0 496.80 480.97 23.61 o 7 2 0 280.04 301.49 20.02 o 8 2 0 315.07 307.75 30.31 o 9 2 0 151.39 155.67 13.60 o 10 2 0 189.32 183.79 15.08 o 11 2 0 84.46 88.06 16.00 o -9 3 0 37.85 32.68 4.29 o -8 3 0 120.25 115.50 7.77 o -7 3 0 153.53 152.36 11.30 o -6 3 0 1057.96 1070.87 30.42 o -5 3 0 1366.23 1350.43 35.30 o -4 3 0 819.20 816.69 20.43 o -3 3 0 249.31 232.27 6.49 o -2 3 0 46.06 44.02 1.67 o -1 3 0 882.20 921.61 21.56 o 0 3 0 609.70 612.62 13.28 o 1 3 0 3357.13 3387.78 72.42 o 2 3 0 169.55 157.34 4.07 o 3 3 0 1018.05 965.89 24.35 o 4 3 0 424.56 398.74 9.54 o 5 3 0 425.66 394.30 10.73 o 6 3 0 870.32 846.89 31.94 o 7 3 0 553.07 544.57 45.24 o 8 3 0 197.91 181.56 24.23 o 9 3 0 60.18 64.48 11.58 o 10 3 0 107.96 107.24 11.64 o 11 3 0 36.69 30.99 5.08 o -9 4 0 81.84 74.00 6.71 o -8 4 0 144.42 133.04 8.96 o 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6.24 o 9 5 0 173.32 170.18 13.80 o 10 5 0 59.32 59.34 8.51 o -7 6 0 71.60 69.77 9.48 o -6 6 0 164.29 167.16 15.40 o -5 6 0 175.54 167.85 7.86 o -4 6 0 190.19 183.74 8.13 o -3 6 0 346.89 350.38 10.74 o -2 6 0 312.02 310.76 9.73 o -1 6 0 396.19 417.04 13.29 o 0 6 0 663.64 664.85 19.81 o 1 6 0 1031.01 957.64 29.56 o 2 6 0 807.03 785.86 24.45 o 3 6 0 367.43 366.84 11.41 o 4 6 0 182.78 175.99 6.24 o 5 6 0 401.42 404.95 11.40 o 6 6 0 326.46 314.41 11.09 o 7 6 0 85.86 94.27 4.73 o 8 6 0 31.78 31.42 2.60 o 9 6 0 78.00 86.47 8.64 o 10 6 0 88.07 80.62 7.56 o -6 7 0 54.83 46.33 6.77 o -5 7 0 217.86 183.00 13.52 o -4 7 0 57.06 50.58 4.32 o -3 7 0 444.23 461.99 15.25 o -2 7 0 548.69 556.72 16.25 o -1 7 0 688.00 708.25 21.47 o 0 7 0 348.17 369.65 13.14 o 1 7 0 362.47 381.31 12.44 o 2 7 0 280.06 264.90 9.10 o 3 7 0 585.27 584.67 19.41 o 4 7 0 340.26 335.53 11.84 o 5 7 0 17.11 19.53 1.91 o 6 7 0 190.50 177.58 7.72 o 7 7 0 48.04 57.95 4.08 o 8 7 0 134.82 137.90 6.66 o 9 7 0 99.61 100.74 6.55 o 10 7 0 103.10 98.39 8.73 o -5 8 0 93.71 74.66 13.97 o -4 8 0 90.55 81.98 7.31 o -3 8 0 112.80 108.56 7.48 o -2 8 0 233.70 218.63 9.99 o -1 8 0 619.13 652.59 20.36 o 0 8 0 151.04 159.60 7.17 o 1 8 0 247.61 251.43 9.23 o 2 8 0 103.83 103.25 5.23 o 3 8 0 57.97 59.87 4.36 o 4 8 0 375.86 382.88 13.57 o 5 8 0 84.29 89.60 6.80 o 6 8 0 226.22 223.21 9.39 o 7 8 0 256.35 258.85 10.44 o 8 8 0 213.29 214.85 9.21 o 9 8 0 32.98 30.33 5.12 o -3 9 0 121.61 129.92 8.78 o -2 9 0 16.96 13.81 3.19 o -1 9 0 101.18 114.21 9.96 o 0 9 0 167.64 196.08 8.58 o 1 9 0 65.12 63.55 4.47 o 2 9 0 110.08 110.30 5.89 o 3 9 0 24.35 23.40 3.09 o 4 9 0 84.14 80.10 5.97 o 5 9 0 264.68 253.93 12.99 o 6 9 0 178.27 186.86 10.70 o 7 9 0 108.02 101.96 8.06 o 8 9 0 160.23 144.12 8.43 o -1 10 0 11.73 11.22 3.04 o 0 10 0 72.61 83.46 6.29 o 1 10 0 74.63 73.64 5.75 o 2 10 0 108.12 111.68 6.95 o 3 10 0 160.29 160.73 9.35 o 4 10 0 123.58 119.55 8.94 o 5 10 0 112.56 110.99 8.69 o 6 10 0 75.76 68.66 6.61 o 7 10 0 34.36 29.93 4.10 o -5 -10 1 88.97 77.70 7.32 o -4 -10 1 66.67 61.49 6.65 o -3 -10 1 90.95 88.96 7.69 o -2 -10 1 136.39 147.17 8.37 o -1 -10 1 106.24 109.77 8.13 o 0 -10 1 32.30 26.29 4.52 o -7 -9 1 112.91 109.47 7.64 o -6 -9 1 98.89 98.57 7.20 o -5 -9 1 131.60 122.66 8.83 o -4 -9 1 223.80 226.05 12.30 o -3 -9 1 161.31 150.50 8.02 o -2 -9 1 107.16 108.57 6.72 o -1 -9 1 207.39 219.39 9.91 o 0 -9 1 119.97 121.10 6.64 o 1 -9 1 61.21 60.38 5.28 o 2 -9 1 25.73 23.29 3.76 o 3 -9 1 59.18 63.00 5.72 o -8 -8 1 114.30 113.87 6.45 o -7 -8 1 99.09 100.64 6.12 o -6 -8 1 235.23 239.26 11.11 o -5 -8 1 204.26 195.23 10.81 o -4 -8 1 268.88 280.20 10.80 o -3 -8 1 197.76 186.38 8.31 o -2 -8 1 133.78 132.99 6.23 o -1 -8 1 169.24 170.43 7.38 o 0 -8 1 213.48 232.44 9.02 o 1 -8 1 344.84 363.49 12.66 o 2 -8 1 85.81 96.31 6.38 o 3 -8 1 104.59 113.56 7.12 o 4 -8 1 88.53 91.87 7.66 o 5 -8 1 105.07 92.99 9.67 o -9 -7 1 65.15 70.31 6.22 o -8 -7 1 117.96 108.09 6.35 o -7 -7 1 181.38 186.31 8.86 o -6 -7 1 125.68 133.29 8.20 o -5 -7 1 4.02 5.04 1.95 o -4 -7 1 106.05 116.59 5.23 o -3 -7 1 241.42 234.37 9.42 o -2 -7 1 393.83 364.94 14.80 o -1 -7 1 426.39 425.99 13.68 o 0 -7 1 88.51 98.56 5.09 o 1 -7 1 269.45 289.86 10.27 o 2 -7 1 337.57 347.36 11.92 o 3 -7 1 229.64 227.93 9.17 o 4 -7 1 64.11 61.52 4.70 o 5 -7 1 206.97 200.22 18.36 o 6 -7 1 45.27 41.46 6.52 o -10 -6 1 58.55 49.67 7.12 o -9 -6 1 180.07 162.20 13.14 o -8 -6 1 82.01 80.98 5.85 o -7 -6 1 74.68 77.00 4.55 o -6 -6 1 186.85 182.55 8.16 o -5 -6 1 207.71 223.74 7.71 o -4 -6 1 19.61 21.05 2.11 o -3 -6 1 461.36 454.55 13.08 o -2 -6 1 284.00 272.33 8.52 o -1 -6 1 484.75 498.24 15.32 o 0 -6 1 913.63 955.32 27.90 o 1 -6 1 246.90 257.70 12.40 o 2 -6 1 260.73 269.47 9.39 o 3 -6 1 247.80 246.58 8.19 o 4 -6 1 30.84 29.48 3.21 o 5 -6 1 85.37 82.10 5.33 o 6 -6 1 336.37 338.32 17.75 o 7 -6 1 82.44 76.04 7.11 o -10 -5 1 64.87 75.90 7.47 o -9 -5 1 87.16 83.23 7.26 o -8 -5 1 73.84 71.52 3.82 o -7 -5 1 193.78 208.95 8.10 o -6 -5 1 41.81 43.87 3.45 o -5 -5 1 1797.86 1798.50 39.58 o -4 -5 1 324.85 334.48 9.01 o -3 -5 1 305.12 300.64 9.43 o -2 -5 1 891.88 916.20 24.53 o -1 -5 1 923.99 907.44 24.37 o 0 -5 1 1578.45 1571.12 43.72 o 1 -5 1 899.06 948.75 27.17 o 2 -5 1 283.21 287.22 9.58 o 3 -5 1 102.33 98.23 4.26 o 4 -5 1 691.48 679.17 20.34 o 5 -5 1 11.17 10.66 1.97 o 6 -5 1 234.05 228.16 11.93 o 7 -5 1 160.60 136.65 9.38 o 8 -5 1 63.54 55.80 5.94 o -10 -4 1 21.48 20.96 3.94 o -9 -4 1 67.35 62.88 5.29 o -8 -4 1 83.43 88.61 4.82 o -7 -4 1 734.53 733.62 21.28 o -6 -4 1 159.81 156.43 5.28 o -5 -4 1 475.04 474.44 14.20 o -4 -4 1 1368.60 1485.22 35.71 o -3 -4 1 1575.21 1650.76 42.96 o -2 -4 1 1098.49 1126.86 32.41 o -1 -4 1 1679.81 1636.35 40.02 o 0 -4 1 643.36 641.56 17.47 o 1 -4 1 523.43 517.45 14.41 o 2 -4 1 1789.95 1705.17 44.12 o 3 -4 1 468.18 465.25 13.19 o 4 -4 1 1160.20 1129.80 32.08 o 5 -4 1 356.53 343.02 11.17 o 6 -4 1 82.83 80.78 4.43 o 7 -4 1 49.26 47.84 7.05 o 8 -4 1 129.28 134.79 9.25 o 9 -4 1 62.10 58.12 8.01 o -10 -3 1 39.83 37.39 5.63 o -9 -3 1 78.32 82.99 8.53 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11.71 o 6 -2 1 147.12 154.55 6.20 o 7 -2 1 272.70 279.29 11.29 o 8 -2 1 115.90 115.51 6.43 o 9 -2 1 42.67 39.96 4.33 o 10 -2 1 126.32 119.84 7.92 o -10 -1 1 82.50 94.39 11.60 o -9 -1 1 356.18 380.28 24.55 o -8 -1 1 352.79 386.62 18.97 o -7 -1 1 209.80 220.47 9.49 o -6 -1 1 471.26 465.53 14.18 o -5 -1 1 303.45 305.42 8.98 o -4 -1 1 536.69 528.30 13.17 o -3 -1 1 1320.22 1350.89 33.92 o -2 -1 1 4002.07 4136.65 96.42 o -1 -1 1 1636.63 1587.86 31.17 o 0 -1 1 2566.71 2595.81 49.66 o 1 -1 1 882.22 979.82 19.50 o 2 -1 1 1162.79 1176.45 25.39 o 3 -1 1 4375.13 4430.21 109.05 o 4 -1 1 1728.61 1772.68 44.26 o 5 -1 1 757.49 801.24 20.65 o 6 -1 1 118.68 125.64 4.32 o 7 -1 1 136.39 139.79 6.64 o 8 -1 1 123.35 130.50 6.59 o 9 -1 1 133.92 144.56 7.15 o 10 -1 1 50.89 56.25 6.29 o -10 0 1 38.92 48.54 12.62 o -9 0 1 113.25 122.71 9.46 o -8 0 1 88.02 92.80 5.46 o -7 0 1 150.28 157.45 5.61 o -6 0 1 9.82 8.56 1.01 o -5 0 1 596.77 633.79 16.57 o -4 0 1 1368.78 1344.32 34.01 o -3 0 1 743.25 713.72 15.71 o -2 0 1 2806.44 2673.64 60.70 o -1 0 1 27.26 38.55 0.93 o 0 0 1 6692.41 5848.72 176.46 o 1 0 1 2063.55 2077.92 39.62 o 2 0 1 5102.98 5074.66 111.01 o 3 0 1 1447.74 1464.42 32.66 o 4 0 1 2418.95 2428.20 60.30 o 5 0 1 797.58 855.21 21.86 o 6 0 1 516.54 540.48 16.38 o 7 0 1 642.57 650.37 19.89 o 8 0 1 204.29 219.42 9.07 o 9 0 1 402.58 432.02 16.09 o 10 0 1 16.08 16.85 7.63 o -10 1 1 69.40 93.19 18.17 o -9 1 1 43.13 53.29 4.53 o -8 1 1 87.60 97.26 5.61 o -7 1 1 151.60 160.79 9.27 o -6 1 1 164.86 160.24 5.02 o -5 1 1 272.80 292.84 7.35 o -4 1 1 564.82 562.83 13.53 o -3 1 1 1515.40 1530.54 31.90 o -2 1 1 2003.31 1920.89 35.56 o -1 1 1 321.85 363.73 7.02 o 0 1 1 4432.27 4744.14 84.92 o 1 1 1 3558.68 3744.21 68.90 o 2 1 1 789.54 842.44 17.49 o 3 1 1 258.95 247.64 5.63 o 4 1 1 939.73 950.59 23.77 o 5 1 1 1308.70 1276.21 37.19 o 6 1 1 1115.16 1110.97 32.62 o 7 1 1 484.36 494.77 15.05 o 8 1 1 193.13 208.52 12.53 o 9 1 1 417.78 409.98 21.75 o 10 1 1 92.30 77.92 7.88 o 11 1 1 35.02 42.81 8.67 o -10 2 1 131.01 124.01 21.97 o -9 2 1 25.46 25.07 4.17 o -8 2 1 256.43 259.34 12.08 o -7 2 1 280.16 295.92 14.60 o -6 2 1 358.64 355.68 11.74 o -5 2 1 326.60 336.63 8.96 o -4 2 1 502.21 519.45 13.10 o -3 2 1 2208.40 2290.26 49.04 o -2 2 1 7716.06 7782.25 152.23 o -1 2 1 11137.58 11326.95 200.32 o 0 2 1 92.27 99.58 2.24 o 1 2 1 1491.82 1512.39 27.98 o 2 2 1 405.73 413.12 7.86 o 3 2 1 536.31 576.04 12.11 o 4 2 1 1446.22 1407.61 35.83 o 5 2 1 1359.12 1365.90 45.28 o 6 2 1 579.20 573.14 22.08 o 7 2 1 375.41 401.47 36.21 o 8 2 1 107.35 101.40 10.10 o 9 2 1 26.58 20.81 4.87 o 10 2 1 201.16 186.31 13.01 o 11 2 1 17.62 19.96 5.63 o -9 3 1 71.56 72.07 9.80 o -8 3 1 91.47 97.52 7.04 o -7 3 1 96.74 98.10 7.07 o -6 3 1 717.17 684.66 21.74 o -5 3 1 467.43 491.34 13.65 o -4 3 1 1524.78 1570.53 40.17 o -3 3 1 1713.44 1788.35 42.65 o -2 3 1 251.34 270.67 6.51 o -1 3 1 6124.47 6418.77 136.44 o 0 3 1 294.70 307.83 6.22 o 1 3 1 1334.93 1344.27 25.02 o 2 3 1 1624.91 1653.11 31.64 o 3 3 1 2880.07 2961.12 60.26 o 4 3 1 1.28 1.47 0.42 o 5 3 1 1191.60 1218.10 31.29 o 6 3 1 442.57 444.06 15.70 o 7 3 1 348.37 337.46 22.18 o 8 3 1 441.03 417.37 46.07 o 9 3 1 1.55 -3.45 3.86 o 10 3 1 76.99 73.20 8.73 o 11 3 1 42.77 43.17 6.40 o -9 4 1 81.60 97.95 8.80 o -8 4 1 179.67 188.30 10.74 o -7 4 1 61.96 71.24 6.66 o -6 4 1 292.16 283.93 17.18 o -5 4 1 541.45 527.81 16.00 o -4 4 1 241.26 238.80 8.76 o -3 4 1 441.78 461.68 12.90 o -2 4 1 76.28 64.46 2.58 o -1 4 1 106.48 95.00 3.42 o 0 4 1 2364.54 2370.80 60.36 o 1 4 1 1922.63 1818.79 46.43 o 2 4 1 156.22 134.88 3.66 o 3 4 1 2444.55 2519.98 53.77 o 4 4 1 617.69 604.59 14.10 o 5 4 1 452.17 471.49 11.74 o 6 4 1 482.76 493.82 13.42 o 7 4 1 249.08 251.75 9.71 o 8 4 1 320.71 314.69 22.75 o 9 4 1 251.25 247.21 18.54 o 10 4 1 102.35 100.19 10.96 o 11 4 1 59.18 57.50 5.64 o -8 5 1 144.93 139.75 11.04 o -7 5 1 373.80 381.85 17.71 o -6 5 1 79.58 72.53 8.70 o -5 5 1 134.86 129.22 6.43 o -4 5 1 74.82 78.74 4.61 o -3 5 1 30.97 31.79 2.08 o -2 5 1 472.31 479.35 16.75 o -1 5 1 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399.64 12.25 o -1 7 1 488.15 494.26 15.43 o 0 7 1 234.80 241.94 7.90 o 1 7 1 737.05 741.67 20.46 o 2 7 1 659.17 616.37 16.13 o 3 7 1 698.75 662.82 18.22 o 4 7 1 896.32 875.62 27.18 o 5 7 1 94.56 102.32 4.50 o 6 7 1 345.98 332.44 11.97 o 7 7 1 214.79 211.94 8.59 o 8 7 1 147.17 145.93 6.74 o 9 7 1 88.28 89.04 8.10 o 10 7 1 165.56 184.89 14.39 o -5 8 1 99.68 89.63 9.65 o -4 8 1 132.23 131.47 8.38 o -3 8 1 116.40 113.96 7.50 o -2 8 1 83.93 87.99 5.18 o -1 8 1 468.91 476.42 16.25 o 0 8 1 226.79 235.23 8.91 o 1 8 1 211.44 214.17 8.20 o 2 8 1 330.68 327.77 11.09 o 3 8 1 224.41 218.33 8.04 o 4 8 1 477.28 472.15 16.05 o 5 8 1 245.40 237.04 8.27 o 6 8 1 145.61 156.39 12.34 o 7 8 1 130.54 130.44 6.46 o 8 8 1 286.01 298.26 11.46 o 9 8 1 51.99 45.79 4.01 o 10 8 1 87.27 79.37 9.05 o -4 9 1 141.18 154.05 14.53 o -3 9 1 154.25 157.15 9.66 o -2 9 1 60.17 64.65 5.70 o -1 9 1 62.27 66.77 5.10 o 0 9 1 229.59 229.00 9.43 o 1 9 1 127.16 141.74 6.89 o 2 9 1 169.66 174.31 7.50 o 3 9 1 77.31 77.33 4.68 o 4 9 1 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