#------------------------------------------------------------------------------ #$Date: 2022-08-27 05:31:07 +0300 (Sat, 27 Aug 2022) $ #$Revision: 277422 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/26/2022654.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_2022654 _cell_angle_alpha 90.000 _cell_angle_beta 99.863 _cell_angle_gamma 90.000 _cell_length_a 12.5769 _cell_length_b 7.5529 _cell_length_c 18.5933 _exptl_crystal_F_000 892.00 _reflns_d_resolution_high 0.7667 _cod_data_source_file dg3033Isup2.hkl _cod_data_source_block I _shelx_title ' 220326b_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.88 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 4 0 0 9864.43 9790.94 111.98 o 6 0 0 1462.77 1471.73 19.86 o 8 0 0 46.96 49.03 3.93 o 10 0 0 1533.89 1562.82 24.27 o 12 0 0 3411.11 3455.03 65.61 o 14 0 0 1384.24 1332.38 56.59 o 16 0 0 1062.85 1244.29 63.14 o 1 1 0 3284.34 2811.25 159.30 o 2 1 0 23130.01 21504.98 151.42 o 3 1 0 13536.73 13254.52 87.79 o 4 1 0 11987.98 11906.18 87.05 o 5 1 0 961.23 948.41 12.47 o 6 1 0 19476.88 19194.00 135.24 o 7 1 0 132.84 127.55 5.09 o 8 1 0 9705.97 9647.79 69.16 o 9 1 0 0.92 -0.50 3.25 o 10 1 0 4549.39 4636.69 38.27 o 11 1 0 43.71 49.30 4.93 o 12 1 0 141.88 125.86 7.01 o 13 1 0 2.67 -2.60 9.65 o 14 1 0 135.64 119.69 17.58 o 15 1 0 17.69 4.63 20.67 o 16 1 0 338.27 295.10 34.05 o 0 2 0 15540.70 14089.58 152.95 o 1 2 0 22.90 29.44 2.90 o 2 2 0 17258.71 16562.11 128.44 o 3 2 0 5659.26 5985.59 39.89 o 4 2 0 20026.14 19788.44 131.43 o 5 2 0 3431.66 3609.17 30.25 o 6 2 0 997.93 985.80 10.70 o 7 2 0 343.14 362.84 6.63 o 8 2 0 2075.88 2055.43 20.27 o 9 2 0 674.95 648.88 10.55 o 10 2 0 7271.53 7397.01 60.22 o 11 2 0 260.86 268.14 10.77 o 12 2 0 2842.46 2827.85 29.36 o 13 2 0 5.06 -8.78 9.53 o 14 2 0 1524.54 1637.80 43.11 o 15 2 0 0.71 -3.56 17.47 o 1 3 0 4.40 13.53 1.47 o 2 3 0 8349.07 8629.45 78.59 o 3 3 0 3328.97 3636.94 33.48 o 4 3 0 6523.63 6464.83 59.60 o 5 3 0 256.20 217.14 4.70 o 6 3 0 13469.29 13831.71 88.96 o 7 3 0 1.11 -1.69 2.41 o 8 3 0 3752.86 3817.24 31.06 o 9 3 0 599.72 635.47 10.92 o 10 3 0 2734.18 2853.20 31.15 o 11 3 0 728.29 733.69 13.47 o 12 3 0 150.51 110.98 9.52 o 13 3 0 155.83 152.84 16.84 o 14 3 0 16.26 -14.07 14.07 o 15 3 0 24.87 38.06 30.55 o 0 4 0 19945.21 19093.32 233.45 o 1 4 0 353.66 404.24 6.80 o 2 4 0 19706.44 19894.93 174.33 o 3 4 0 1165.61 1285.65 17.94 o 4 4 0 3257.02 3208.73 34.22 o 5 4 0 1295.15 1337.84 14.32 o 6 4 0 514.23 535.25 7.64 o 7 4 0 302.76 308.84 6.80 o 8 4 0 453.67 428.59 9.11 o 9 4 0 56.02 54.65 4.81 o 10 4 0 1143.11 1133.70 17.37 o 11 4 0 98.74 81.84 7.92 o 12 4 0 1326.66 1426.84 34.18 o 13 4 0 115.01 117.34 17.48 o 14 4 0 701.02 756.73 38.39 o 1 5 0 4138.39 4458.72 48.41 o 2 5 0 26.08 22.28 3.70 o 3 5 0 1544.06 1635.33 20.38 o 4 5 0 5654.77 5791.20 57.90 o 5 5 0 76.39 76.52 4.45 o 6 5 0 6529.24 6629.43 58.53 o 7 5 0 212.29 206.42 9.80 o 8 5 0 4286.45 4277.63 52.73 o 9 5 0 30.33 18.10 4.95 o 10 5 0 521.24 573.87 16.19 o 11 5 0 0.54 -6.38 7.98 o 12 5 0 11.69 -5.42 10.95 o 13 5 0 334.29 414.36 34.00 o 0 6 0 3647.04 3787.78 51.44 o 1 6 0 158.96 147.23 6.23 o 2 6 0 4158.63 4160.18 48.44 o 3 6 0 746.44 756.59 22.36 o 4 6 0 2285.82 2312.33 55.83 o 5 6 0 67.50 69.30 7.24 o 6 6 0 25.66 31.50 3.85 o 7 6 0 419.03 449.74 13.62 o 8 6 0 370.82 363.55 10.45 o 9 6 0 333.49 345.60 20.93 o 10 6 0 611.75 625.98 17.30 o 11 6 0 148.53 150.39 11.95 o 12 6 0 703.14 663.61 29.27 o 1 7 0 367.39 371.53 11.98 o 2 7 0 1347.24 1305.86 25.44 o 3 7 0 308.23 321.86 19.54 o 4 7 0 3305.10 3277.78 42.79 o 5 7 0 29.75 25.04 6.91 o 6 7 0 1844.88 1862.57 40.47 o 7 7 0 138.20 139.23 45.53 o 8 7 0 742.47 745.87 24.16 o 9 7 0 217.37 236.73 16.90 o 10 7 0 412.51 358.74 15.22 o 11 7 0 142.02 120.94 17.38 o 0 8 0 3084.12 3037.90 61.42 o 1 8 0 222.36 213.53 11.76 o 2 8 0 1595.79 1591.32 29.65 o 3 8 0 175.60 140.72 23.06 o 4 8 0 1220.43 1265.53 29.03 o 5 8 0 186.82 223.76 24.10 o 6 8 0 90.91 74.77 14.07 o 7 8 0 217.29 186.64 17.73 o 8 8 0 32.33 32.75 17.73 o 9 8 0 95.78 54.39 45.53 o 1 9 0 537.39 540.35 33.25 o 2 9 0 226.22 173.64 13.88 o 3 9 0 269.85 280.01 54.18 o 4 9 0 809.85 813.05 34.73 o 5 9 0 63.27 40.11 21.87 o -15 0 1 913.69 1015.02 53.73 o -13 0 1 2918.36 2815.71 158.73 o -11 0 1 1725.32 1813.20 31.47 o -9 0 1 1.23 -4.50 4.50 o -7 0 1 130.49 131.36 6.34 o -5 0 1 6982.58 6877.65 65.12 o -3 0 1 34173.36 30734.67 264.86 o 3 0 1 1538.04 1830.24 21.21 o 5 0 1 2060.86 2372.18 28.54 o 7 0 1 12.21 19.25 3.52 o 9 0 1 229.79 188.10 8.89 o 11 0 1 2529.52 2654.70 46.60 o 13 0 1 4755.44 4906.73 194.69 o 15 0 1 443.53 446.10 46.91 o -16 1 1 2.33 -0.30 19.50 o -15 1 1 173.04 136.93 23.79 o -14 1 1 99.55 107.58 24.67 o -13 1 1 627.85 616.87 20.58 o -12 1 1 0.20 -2.92 5.72 o -11 1 1 2206.27 2244.53 25.03 o -10 1 1 16.90 17.18 3.83 o 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-5 2 1 7129.09 6878.80 46.07 o -4 2 1 136.62 141.71 4.28 o -3 2 1 33534.07 31529.98 205.21 o -2 2 1 0.21 1.47 0.92 o -1 2 1 8192.44 7983.05 70.58 o 0 2 1 4.21 10.59 0.76 o 1 2 1 17603.61 16555.72 134.87 o 2 2 1 4443.97 4648.14 36.13 o 3 2 1 27697.57 26199.33 165.58 o 4 2 1 69.95 90.89 3.16 o 5 2 1 96.28 82.37 3.24 o 6 2 1 3701.08 3958.02 30.39 o 7 2 1 600.38 596.55 9.01 o 8 2 1 107.58 96.49 4.25 o 9 2 1 4469.07 4579.07 38.52 o 10 2 1 67.75 56.70 4.55 o 11 2 1 1354.20 1379.32 20.65 o 12 2 1 46.19 39.57 6.21 o 13 2 1 831.51 905.09 24.61 o 14 2 1 37.86 41.77 16.08 o 15 2 1 273.84 225.28 25.16 o -15 3 1 49.93 34.64 22.52 o -14 3 1 1.78 -2.06 14.44 o -13 3 1 198.55 173.52 13.70 o -12 3 1 235.53 258.16 14.89 o -11 3 1 4105.54 4156.47 37.46 o -10 3 1 56.19 62.36 4.76 o -9 3 1 5716.93 5673.16 45.81 o -8 3 1 1047.92 1079.80 13.25 o -7 3 1 9201.77 9231.61 61.95 o -6 3 1 497.59 502.92 7.22 o -5 3 1 7028.23 6759.69 48.54 o -4 3 1 802.93 816.20 8.85 o -3 3 1 4840.60 4767.89 39.99 o -2 3 1 181.13 190.99 5.11 o -1 3 1 0.30 4.21 1.64 o 0 3 1 1348.43 1366.10 11.56 o 1 3 1 5015.93 5346.95 41.28 o 2 3 1 58.60 75.14 2.74 o 3 3 1 24955.79 24829.18 186.99 o 4 3 1 189.89 188.02 4.38 o 5 3 1 8218.21 8263.27 56.32 o 6 3 1 172.50 160.63 4.56 o 7 3 1 9737.11 9738.96 67.65 o 8 3 1 206.81 202.87 6.73 o 9 3 1 1041.34 1062.71 14.97 o 10 3 1 310.36 301.99 10.20 o 11 3 1 1209.16 1252.22 17.83 o 12 3 1 0.54 -5.28 8.40 o 13 3 1 40.21 40.84 11.00 o 14 3 1 9.18 11.63 23.78 o 15 3 1 110.59 69.99 24.45 o -14 4 1 44.57 23.13 16.34 o -13 4 1 1977.21 1945.88 51.17 o -12 4 1 33.85 29.77 10.28 o -11 4 1 1354.89 1300.21 19.90 o -10 4 1 126.09 117.75 6.19 o -9 4 1 1986.97 2039.41 24.41 o -8 4 1 941.71 949.02 12.24 o -7 4 1 167.59 182.52 5.55 o -6 4 1 926.73 949.26 10.64 o -5 4 1 2089.99 2156.64 21.04 o -4 4 1 274.60 257.40 4.73 o -3 4 1 7660.20 7542.63 70.83 o -2 4 1 105.51 116.81 5.60 o -1 4 1 16592.59 16094.51 131.80 o 0 4 1 3167.72 3540.89 33.20 o 1 4 1 11003.10 10810.74 85.02 o 2 4 1 1299.64 1375.13 16.61 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1 68.71 35.96 6.22 o 11 5 1 73.27 76.91 10.29 o 12 5 1 441.28 367.14 23.58 o 13 5 1 0.01 11.58 19.53 o -12 6 1 24.75 18.44 13.58 o -11 6 1 891.67 811.81 28.05 o -10 6 1 210.50 214.80 14.82 o -9 6 1 385.52 368.23 12.74 o -8 6 1 613.45 586.71 12.94 o -7 6 1 35.63 33.44 4.13 o -6 6 1 315.68 335.72 11.52 o -5 6 1 1469.55 1484.45 27.36 o -4 6 1 913.16 832.76 26.78 o -3 6 1 6327.84 6457.29 79.39 o -2 6 1 186.32 203.32 9.17 o -1 6 1 7956.35 8065.55 84.77 o 0 6 1 13.34 16.92 2.40 o 1 6 1 4612.63 4771.22 52.45 o 2 6 1 220.65 268.55 9.42 o 3 6 1 1678.89 1669.95 34.66 o 4 6 1 612.59 623.10 22.87 o 5 6 1 620.54 637.74 23.29 o 6 6 1 514.85 559.47 12.18 o 7 6 1 105.78 72.24 5.54 o 8 6 1 523.69 494.05 16.65 o 9 6 1 606.01 633.84 15.93 o 10 6 1 159.57 146.06 10.94 o 11 6 1 305.74 311.76 21.95 o 12 6 1 2.34 -10.55 13.19 o -11 7 1 676.66 659.27 22.58 o -10 7 1 111.45 84.17 8.14 o -9 7 1 1384.63 1485.13 37.84 o -8 7 1 4.54 -0.27 7.97 o -7 7 1 1881.87 1945.58 58.81 o -6 7 1 215.98 214.77 16.01 o -5 7 1 2205.69 2099.50 35.46 o -4 7 1 24.21 16.01 5.68 o -3 7 1 1485.55 1470.84 25.60 o -2 7 1 412.45 439.27 24.47 o -1 7 1 58.47 53.14 3.63 o 0 7 1 764.35 816.82 18.41 o 1 7 1 1596.44 1575.78 23.17 o 2 7 1 1203.04 1221.05 24.63 o 3 7 1 1448.50 1491.65 26.06 o 4 7 1 446.62 448.97 13.65 o 5 7 1 2175.59 2167.16 34.00 o 6 7 1 14.53 4.84 9.56 o 7 7 1 1289.35 1381.33 48.04 o 8 7 1 3.56 17.83 14.51 o 9 7 1 887.44 921.34 23.48 o 10 7 1 148.80 124.34 10.57 o 11 7 1 339.93 342.20 20.99 o -9 8 1 201.96 192.71 22.66 o -8 8 1 202.59 130.96 17.66 o -7 8 1 14.09 20.37 22.17 o -6 8 1 412.29 370.49 27.72 o -5 8 1 801.34 760.53 60.50 o -4 8 1 112.95 98.23 9.29 o -3 8 1 1336.44 1332.48 27.77 o -2 8 1 543.03 510.92 16.15 o -1 8 1 2679.57 2750.96 42.08 o 0 8 1 26.06 11.31 4.76 o 1 8 1 2171.80 2242.82 36.02 o 2 8 1 208.99 206.40 13.14 o 3 8 1 915.94 945.99 22.97 o 4 8 1 561.78 575.50 21.40 o 5 8 1 378.66 331.81 29.32 o 6 8 1 476.33 416.34 29.22 o 7 8 1 51.18 48.03 15.95 o 8 8 1 160.49 172.41 20.38 o 9 8 1 361.81 283.35 35.34 o -6 9 1 1.63 5.39 28.16 o -5 9 1 657.94 768.22 58.71 o -4 9 1 188.90 181.91 37.14 o -3 9 1 225.53 233.61 43.73 o -2 9 1 591.25 593.51 42.52 o -1 9 1 0.37 -12.58 12.58 o 0 9 1 856.21 890.46 18.31 o 1 9 1 82.68 65.52 13.48 o 2 9 1 677.85 586.14 38.76 o 3 9 1 947.99 868.76 32.83 o 4 9 1 353.38 332.60 32.02 o 5 9 1 1004.11 1052.21 110.23 o -16 0 2 1292.39 1263.28 65.44 o -14 0 2 967.89 863.27 51.79 o -12 0 2 2517.43 2642.48 45.70 o -10 0 2 307.51 313.23 11.60 o -8 0 2 4214.72 4336.05 46.98 o -6 0 2 3686.95 3483.45 54.41 o -4 0 2 10497.89 10140.79 105.68 o -2 0 2 7915.68 7810.61 69.36 o 2 0 2 1000.62 1407.56 49.72 o 4 0 2 253.05 203.39 5.71 o 6 0 2 2351.29 2406.11 30.22 o 8 0 2 680.10 657.51 14.50 o 10 0 2 957.05 957.51 19.41 o 12 0 2 1485.71 1485.36 38.89 o 14 0 2 752.98 720.02 46.61 o -16 1 2 3.28 6.19 23.82 o -15 1 2 0.21 -2.01 16.06 o -14 1 2 137.72 95.23 16.39 o -13 1 2 159.70 136.18 9.93 o -12 1 2 397.67 400.51 12.18 o -11 1 2 473.83 473.27 11.45 o -10 1 2 5676.78 5719.32 43.81 o -9 1 2 142.12 117.91 5.32 o -8 1 2 7696.97 7658.32 55.35 o -7 1 2 437.35 470.37 9.57 o -6 1 2 8027.18 7929.95 66.68 o -5 1 2 4.77 -1.97 1.97 o -4 1 2 186.13 154.21 3.66 o -3 1 2 4179.76 3968.90 61.76 o -2 1 2 2415.79 2479.66 17.52 o -1 1 2 2692.81 2740.56 23.97 o 0 1 2 8978.52 8298.24 96.97 o 1 1 2 93.44 106.30 2.23 o 2 1 2 52.67 78.77 2.35 o 3 1 2 8224.65 8758.69 60.06 o 4 1 2 8449.62 8365.59 60.91 o 5 1 2 167.17 159.23 6.15 o 6 1 2 9809.93 9710.74 69.22 o 7 1 2 354.36 350.42 7.14 o 8 1 2 3969.38 3868.91 34.17 o 9 1 2 21.37 16.60 3.47 o 10 1 2 1674.52 1711.54 19.18 o 11 1 2 55.13 35.61 5.05 o 12 1 2 72.02 68.28 6.58 o 13 1 2 139.23 129.02 12.93 o 14 1 2 1.17 10.16 14.89 o 15 1 2 0.78 -12.19 18.02 o -15 2 2 1.13 7.07 21.58 o -14 2 2 830.10 905.28 29.43 o -13 2 2 50.06 52.80 9.17 o -12 2 2 1736.14 1684.04 21.15 o -11 2 2 3.06 1.71 4.97 o -10 2 2 1137.44 1098.40 17.07 o -9 2 2 51.85 34.04 3.57 o -8 2 2 140.70 132.67 5.45 o -7 2 2 147.02 149.72 4.81 o -6 2 2 6109.09 6048.76 43.68 o -5 2 2 628.55 636.11 8.07 o -4 2 2 23619.19 23242.42 178.61 o -3 2 2 0.49 -1.16 1.16 o -2 2 2 31495.97 28828.56 211.37 o -1 2 2 189.99 231.90 3.02 o 0 2 2 7502.84 7105.08 44.31 o 1 2 2 1593.69 1568.39 11.27 o 2 2 2 304.37 207.88 3.28 o 3 2 2 64.84 82.41 2.78 o 4 2 2 2610.44 2565.76 20.66 o 5 2 2 353.98 391.96 6.23 o 6 2 2 1470.17 1585.83 15.17 o 7 2 2 27.93 26.99 2.47 o 8 2 2 2580.13 2726.11 27.01 o 9 2 2 283.87 279.78 8.90 o 10 2 2 3084.27 3112.89 35.37 o 11 2 2 4.27 -2.44 5.42 o 12 2 2 1138.22 1182.65 23.52 o 13 2 2 41.76 40.70 10.54 o 14 2 2 997.57 1067.62 75.16 o 15 2 2 28.47 27.45 19.14 o -15 3 2 7.49 -15.10 21.72 o -14 3 2 232.66 195.03 13.83 o -13 3 2 28.86 58.00 10.10 o -12 3 2 1222.25 1183.59 21.09 o -11 3 2 1.83 3.70 5.51 o -10 3 2 4445.74 4548.52 39.46 o -9 3 2 584.49 580.35 10.59 o -8 3 2 2258.29 2218.66 20.93 o -7 3 2 0.17 -2.56 2.56 o -6 3 2 3780.56 3725.00 28.39 o -5 3 2 499.13 460.24 6.70 o -4 3 2 7764.57 7653.52 61.09 o -3 3 2 2181.66 2193.47 19.58 o -2 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