#------------------------------------------------------------------------------ #$Date: 2023-07-15 04:47:13 +0300 (Sat, 15 Jul 2023) $ #$Revision: 285218 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022817.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_2022817 _cell_angle_alpha 90.000 _cell_angle_beta 101.789 _cell_angle_gamma 90.000 _cell_length_a 45.0981 _cell_length_b 8.5314 _cell_length_c 12.3516 _exptl_crystal_F_000 1904.00 _reflns_d_resolution_high 0.7689 _cod_data_source_file vm2286IIsup3.hkl _cod_data_source_block II _shelx_title ' m22310 : space group C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 219.54 _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' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6 0 0 12229.20 11781.44 324.69 o 12 0 0 35521.00 38256.23 1921.52 o 14 0 0 20503.32 20171.64 370.03 o 16 0 0 44957.41 46410.99 2336.15 o 18 0 0 8043.55 8360.91 174.19 o 20 0 0 3662.99 3876.23 89.57 o 22 0 0 5689.67 5826.05 121.09 o 24 0 0 15453.73 17183.36 324.63 o 26 0 0 2710.01 3080.57 78.47 o 28 0 0 3025.80 3227.57 78.84 o 30 0 0 627.99 724.51 30.56 o 32 0 0 234.16 398.17 25.16 o 34 0 0 6767.52 7017.95 152.96 o 36 0 0 1368.91 1508.65 54.33 o 38 0 0 42.01 141.60 25.41 o 40 0 0 6651.50 6772.71 190.18 o 42 0 0 5364.58 4921.67 165.95 o 44 0 0 72.07 182.73 32.46 o 46 0 0 362.19 369.87 42.70 o 48 0 0 4009.55 3963.12 147.72 o 50 0 0 850.55 801.64 59.03 o 52 0 0 773.34 820.54 61.28 o 54 0 0 11.95 47.93 37.56 o 56 0 0 786.63 783.96 81.90 o 1 1 0 2201.15 1930.01 44.84 o 3 1 0 15070.51 15142.50 917.21 o 5 1 0 29.12 33.75 5.62 o 7 1 0 2524.54 2175.61 38.40 o 9 1 0 27178.72 27373.11 1054.54 o 11 1 0 25063.97 25331.96 457.77 o 13 1 0 5751.43 5587.65 85.63 o 15 1 0 35249.12 35701.52 786.42 o 17 1 0 17759.80 17573.83 253.57 o 19 1 0 1148.32 1226.72 27.80 o 21 1 0 3800.84 3718.03 66.51 o 23 1 0 21045.17 22158.67 310.87 o 25 1 0 1285.97 1347.69 30.81 o 27 1 0 260.17 212.65 12.53 o 29 1 0 3.39 7.46 7.42 o 31 1 0 9.85 6.36 8.77 o 33 1 0 2455.81 2384.05 53.11 o 35 1 0 10.23 5.97 9.32 o 37 1 0 1827.44 1688.22 44.59 o 39 1 0 2373.12 2129.92 52.83 o 41 1 0 2537.65 2185.93 67.33 o 43 1 0 1019.49 1016.84 41.91 o 45 1 0 1582.95 1569.95 53.47 o 47 1 0 866.76 790.73 40.10 o 49 1 0 150.79 97.33 21.72 o 51 1 0 137.22 210.57 27.59 o 53 1 0 486.82 558.65 41.07 o 55 1 0 424.69 425.15 40.76 o 57 1 0 869.31 1054.84 67.51 o 4 2 0 16362.24 16085.57 348.33 o 6 2 0 1696.56 1746.11 49.16 o 8 2 0 1523.52 1466.79 42.70 o 10 2 0 1482.91 1418.12 36.89 o 12 2 0 3158.22 2926.38 62.29 o 14 2 0 921.69 915.09 27.48 o 16 2 0 470.30 455.05 16.69 o 18 2 0 14913.07 15616.56 244.20 o 20 2 0 745.41 765.28 25.70 o 22 2 0 4958.19 5200.85 86.74 o 24 2 0 556.95 451.79 18.27 o 26 2 0 5195.15 5020.33 89.10 o 28 2 0 2881.58 3075.14 58.25 o 30 2 0 0.54 -5.85 7.90 o 32 2 0 1994.30 1832.35 42.37 o 34 2 0 784.43 840.27 27.07 o 36 2 0 621.42 616.85 24.60 o 38 2 0 0.00 24.57 13.33 o 40 2 0 76.82 91.42 17.53 o 42 2 0 1604.42 1615.50 55.75 o 44 2 0 1227.21 1179.57 54.89 o 46 2 0 2015.35 2019.12 75.77 o 48 2 0 325.10 370.33 37.05 o 50 2 0 18.95 38.85 19.56 o 52 2 0 59.99 54.18 24.47 o 54 2 0 619.73 611.99 53.91 o 56 2 0 748.33 819.17 67.79 o 1 3 0 10252.29 10602.32 242.50 o 3 3 0 3200.74 3564.13 93.81 o 5 3 0 7450.33 7373.66 172.24 o 7 3 0 2844.54 2983.96 80.59 o 9 3 0 91.69 120.49 16.03 o 11 3 0 3794.31 3674.14 88.38 o 13 3 0 89.65 105.42 11.53 o 15 3 0 5288.89 5513.14 111.26 o 17 3 0 1778.75 1768.78 58.40 o 19 3 0 50.03 72.84 11.53 o 21 3 0 359.83 379.75 21.25 o 23 3 0 223.21 271.62 16.37 o 25 3 0 60.06 57.27 11.21 o 27 3 0 717.33 749.30 27.94 o 29 3 0 397.73 370.71 20.43 o 31 3 0 12.65 15.39 10.42 o 33 3 0 214.07 260.32 19.65 o 35 3 0 402.18 418.51 24.77 o 37 3 0 25.18 27.74 12.69 o 39 3 0 68.77 77.07 15.57 o 41 3 0 121.16 129.35 17.73 o 43 3 0 245.20 252.32 27.78 o 45 3 0 1064.28 1045.09 52.87 o 47 3 0 939.41 1028.20 61.51 o 49 3 0 581.31 649.94 46.52 o 51 3 0 99.52 95.37 31.84 o 53 3 0 170.23 241.81 50.43 o 55 3 0 476.13 493.77 55.78 o 0 4 0 1.42 -12.46 16.20 o 2 4 0 8067.84 8811.88 196.32 o 4 4 0 1656.63 1525.79 54.24 o 6 4 0 3019.80 3256.42 98.49 o 8 4 0 4022.13 4183.92 119.37 o 10 4 0 682.39 771.80 43.49 o 12 4 0 10.88 -5.05 15.82 o 14 4 0 809.36 864.90 37.47 o 16 4 0 851.59 901.45 38.89 o 18 4 0 213.02 210.41 16.80 o 20 4 0 7.59 10.09 9.70 o 22 4 0 973.39 985.99 34.21 o 24 4 0 932.02 978.58 38.40 o 26 4 0 0.52 4.87 9.95 o 28 4 0 209.45 193.96 17.65 o 30 4 0 0.00 10.67 10.51 o 32 4 0 1318.99 1243.08 46.00 o 34 4 0 893.73 862.83 36.28 o 36 4 0 156.15 159.94 21.68 o 38 4 0 1070.60 1056.58 53.90 o 40 4 0 101.01 86.75 23.60 o 42 4 0 1165.85 1154.90 57.59 o 44 4 0 13.28 31.72 23.22 o 46 4 0 3.93 40.37 23.66 o 48 4 0 124.93 144.59 32.46 o 50 4 0 0.04 10.81 30.72 o 52 4 0 47.32 107.37 35.70 o 1 5 0 619.17 767.59 36.57 o 3 5 0 556.57 535.76 30.92 o 5 5 0 52.29 43.02 16.65 o 7 5 0 1371.16 1481.50 62.49 o 9 5 0 4862.91 4827.80 131.97 o 11 5 0 512.69 578.71 34.09 o 13 5 0 2497.53 2329.69 70.34 o 15 5 0 9520.61 10168.47 208.52 o 17 5 0 6279.55 6257.25 138.92 o 19 5 0 2064.85 2033.97 63.93 o 21 5 0 0.02 12.84 12.04 o 23 5 0 1369.09 1480.04 48.35 o 25 5 0 669.10 607.11 29.05 o 27 5 0 2667.23 2513.18 70.01 o 29 5 0 673.90 620.68 32.09 o 31 5 0 1992.53 2009.28 66.66 o 33 5 0 13106.10 13239.70 312.44 o 35 5 0 4491.55 4367.93 107.62 o 37 5 0 159.96 230.81 33.65 o 39 5 0 1632.79 1669.08 78.33 o 41 5 0 2443.98 2391.05 89.47 o 43 5 0 180.66 150.14 27.48 o 45 5 0 653.99 712.85 48.43 o 47 5 0 280.12 372.60 39.56 o 49 5 0 186.18 203.90 57.56 o 51 5 0 345.58 463.86 58.65 o 0 6 0 2056.27 2434.29 112.34 o 2 6 0 495.75 472.98 31.89 o 4 6 0 1273.27 1246.58 55.53 o 6 6 0 9.75 88.93 23.19 o 8 6 0 297.53 355.61 35.72 o 10 6 0 1635.16 1666.97 83.76 o 12 6 0 231.23 262.00 28.84 o 14 6 0 2753.91 2729.46 84.17 o 16 6 0 653.56 585.14 32.53 o 18 6 0 607.85 626.64 32.49 o 20 6 0 544.18 533.77 32.36 o 22 6 0 3086.38 2870.95 85.64 o 24 6 0 4733.15 4469.89 118.56 o 26 6 0 2511.18 2551.72 85.46 o 28 6 0 541.49 532.26 34.54 o 30 6 0 98.86 118.83 27.27 o 32 6 0 32.32 25.42 18.35 o 34 6 0 3291.43 2991.75 95.41 o 36 6 0 25.65 19.15 23.28 o 38 6 0 295.39 352.92 39.74 o 40 6 0 320.84 315.22 39.28 o 42 6 0 148.06 82.35 28.08 o 44 6 0 2449.66 2473.66 103.48 o 46 6 0 950.53 1127.59 130.90 o 48 6 0 612.49 593.61 60.65 o 1 7 0 1084.60 1135.12 57.10 o 3 7 0 1796.16 1677.85 71.27 o 5 7 0 289.44 372.43 36.08 o 7 7 0 296.28 348.46 34.48 o 9 7 0 2540.40 2380.51 117.66 o 11 7 0 1604.98 1790.05 99.42 o 13 7 0 2337.53 2316.57 99.45 o 15 7 0 358.96 338.84 38.62 o 17 7 0 2369.48 2321.94 82.28 o 19 7 0 982.88 918.91 55.01 o 21 7 0 4799.84 4506.34 131.09 o 23 7 0 0.03 11.45 18.63 o 25 7 0 1732.00 1573.57 66.92 o 27 7 0 872.92 852.18 62.90 o 29 7 0 535.51 486.33 38.25 o 31 7 0 233.01 172.94 27.88 o 33 7 0 243.24 292.41 38.40 o 35 7 0 29.95 26.62 23.48 o 37 7 0 241.29 236.89 35.81 o 39 7 0 280.35 374.11 40.89 o 41 7 0 62.60 0.79 32.05 o 43 7 0 185.59 274.37 63.20 o 6 8 0 1209.83 1213.59 163.06 o 8 8 0 251.76 318.87 70.74 o 10 8 0 176.21 276.92 54.77 o 12 8 0 1510.29 1585.28 90.75 o 14 8 0 2240.43 2268.44 114.03 o 16 8 0 1208.95 1239.55 81.35 o 18 8 0 193.66 205.31 32.76 o 20 8 0 10.51 9.67 23.45 o 22 8 0 737.83 771.66 69.89 o 24 8 0 934.11 853.97 54.71 o 26 8 0 101.29 132.91 29.51 o 28 8 0 1147.29 1091.38 62.46 o 30 8 0 33.80 74.68 31.47 o 32 8 0 0.05 23.68 32.21 o 34 8 0 1187.72 1198.80 80.74 o 36 8 0 152.81 115.52 39.05 o 38 8 0 98.24 140.36 34.46 o 1 9 0 754.54 664.78 87.46 o 3 9 0 1.62 39.46 40.65 o 5 9 0 1584.39 1616.78 140.68 o 7 9 0 130.76 122.59 49.30 o 9 9 0 643.79 629.95 60.85 o 11 9 0 917.16 962.51 72.42 o 13 9 0 72.34 47.65 34.56 o 15 9 0 62.76 37.66 30.24 o 17 9 0 1130.43 1211.76 107.08 o 19 9 0 1477.81 1544.39 82.57 o 21 9 0 414.65 429.12 45.63 o 23 9 0 473.11 467.53 48.74 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2927.81 68.46 o -31 1 1 181.90 208.27 15.24 o -29 1 1 359.20 361.67 18.25 o -27 1 1 8021.61 8256.19 134.20 o -25 1 1 2395.23 2274.36 48.15 o -23 1 1 3439.78 3417.98 64.64 o -21 1 1 8936.35 9534.79 144.27 o -19 1 1 5459.29 5284.67 87.51 o -17 1 1 5021.29 5264.06 89.51 o -15 1 1 3872.72 3801.86 68.63 o -13 1 1 2054.34 1967.55 41.29 o -11 1 1 4719.38 4707.81 115.26 o -9 1 1 26885.16 27543.60 843.95 o -7 1 1 14867.18 14858.39 415.97 o -5 1 1 9172.13 8782.25 280.08 o -3 1 1 3463.85 3440.78 114.80 o -1 1 1 1134.00 696.32 58.85 o 1 1 1 3129.87 3078.35 143.13 o 3 1 1 9324.88 8647.39 297.73 o 5 1 1 14914.61 14508.58 404.42 o 7 1 1 25695.01 25721.43 627.05 o 9 1 1 4770.97 4734.40 94.96 o 11 1 1 2287.42 2103.72 43.59 o 13 1 1 3618.18 3652.19 62.56 o 15 1 1 5623.55 5823.96 94.18 o 17 1 1 4858.64 4817.72 81.26 o 19 1 1 10065.95 10478.72 162.80 o 21 1 1 3128.98 3118.34 59.06 o 23 1 1 2555.66 2450.06 53.48 o 25 1 1 7574.13 7630.41 129.87 o 27 1 1 318.83 333.33 17.66 o 29 1 1 175.79 211.03 15.39 o 31 1 1 2737.46 2796.90 60.35 o 33 1 1 350.27 373.58 25.22 o 35 1 1 5799.12 5339.93 108.02 o 37 1 1 1208.83 1209.17 43.01 o 39 1 1 605.56 622.65 41.98 o 41 1 1 1127.60 1115.64 48.81 o 43 1 1 674.63 686.00 37.81 o 45 1 1 108.70 72.22 25.20 o 47 1 1 819.84 798.31 53.98 o 49 1 1 119.57 163.62 31.14 o 51 1 1 161.10 204.84 37.63 o 53 1 1 218.86 193.79 60.45 o 55 1 1 126.51 113.48 41.77 o -56 2 1 298.72 382.07 54.46 o -54 2 1 522.15 393.16 57.62 o -52 2 1 73.00 49.73 36.90 o -50 2 1 80.30 76.90 28.22 o -48 2 1 253.59 255.42 32.25 o -46 2 1 10.95 33.75 22.65 o -44 2 1 698.15 631.77 38.96 o -42 2 1 1674.82 1690.56 61.30 o -40 2 1 1365.61 1274.63 53.50 o -38 2 1 3659.36 3566.96 86.65 o -36 2 1 1121.90 1121.26 35.43 o -34 2 1 385.57 408.43 22.56 o -32 2 1 119.63 124.24 14.92 o -30 2 1 1180.81 1245.79 35.93 o -28 2 1 204.09 174.72 15.60 o -26 2 1 680.10 717.14 24.75 o -24 2 1 2249.88 2332.37 64.54 o -22 2 1 1879.80 1923.15 46.52 o -20 2 1 9276.89 9686.06 180.44 o -18 2 1 10173.58 10640.47 194.88 o -16 2 1 2199.13 2011.55 57.75 o -14 2 1 3532.57 3629.95 95.94 o -12 2 1 670.38 747.02 30.26 o -10 2 1 5873.39 5794.34 156.11 o -8 2 1 5118.50 4850.96 152.80 o -6 2 1 32401.98 33251.94 1967.17 o -4 2 1 17488.18 16232.12 532.32 o 0 2 1 1412.23 1429.20 62.50 o 2 2 1 18435.14 17120.29 727.74 o 4 2 1 28420.16 28230.36 1078.05 o 6 2 1 5674.07 5327.14 247.18 o 8 2 1 5593.38 5328.89 163.06 o 10 2 1 659.23 697.93 36.53 o 12 2 1 3736.78 3719.74 90.87 o 14 2 1 2464.73 2257.74 58.01 o 16 2 1 10076.79 10508.37 202.51 o 18 2 1 10346.18 10592.17 241.91 o 20 2 1 1968.48 1998.16 48.89 o 22 2 1 2483.27 2502.98 57.23 o 24 2 1 685.14 714.74 27.47 o 26 2 1 182.76 166.86 15.21 o 28 2 1 1065.18 1112.82 34.49 o 30 2 1 107.30 150.01 17.57 o 32 2 1 434.32 452.19 26.86 o 34 2 1 1005.06 1009.36 48.12 o 36 2 1 3281.30 3033.42 88.40 o 38 2 1 1519.70 1557.41 67.75 o 40 2 1 1713.07 1806.18 66.67 o 42 2 1 621.02 554.72 38.97 o 44 2 1 9.92 45.17 26.97 o 46 2 1 281.49 298.03 40.18 o 48 2 1 77.43 63.96 29.15 o 50 2 1 74.72 86.24 32.29 o 52 2 1 470.21 604.52 87.71 o 54 2 1 334.75 418.34 49.59 o -55 3 1 1781.45 1693.71 108.04 o -53 3 1 218.83 222.11 46.73 o -51 3 1 384.49 405.29 38.64 o -49 3 1 199.19 221.02 29.90 o -47 3 1 214.31 254.17 33.58 o -45 3 1 230.40 297.05 34.01 o -43 3 1 220.28 217.14 24.62 o -41 3 1 427.20 403.25 29.44 o -39 3 1 367.02 375.64 31.06 o -37 3 1 2503.54 2486.06 72.23 o -35 3 1 5044.96 5079.82 108.60 o -33 3 1 289.93 282.81 21.29 o -31 3 1 410.13 400.44 24.07 o -29 3 1 1806.34 1758.17 47.51 o -27 3 1 1414.82 1331.63 37.43 o -25 3 1 2209.80 2241.20 56.16 o -23 3 1 388.52 335.55 20.81 o -21 3 1 2308.06 2194.78 70.75 o -19 3 1 1402.58 1455.75 50.07 o -17 3 1 2584.87 2627.04 79.31 o -15 3 1 1358.86 1378.21 55.36 o -13 3 1 278.20 371.99 30.59 o -11 3 1 6761.46 6596.47 235.78 o -9 3 1 1675.03 1637.85 88.05 o -7 3 1 2559.29 2622.81 107.42 o -5 3 1 7563.30 7567.60 347.54 o -3 3 1 10063.27 9954.07 362.72 o -1 3 1 16702.18 15918.22 562.57 o 1 3 1 9248.63 9182.95 416.10 o 3 3 1 7960.84 7925.01 286.87 o 5 3 1 2669.62 2573.25 113.12 o 7 3 1 1546.86 1549.14 96.34 o 9 3 1 6766.30 6998.69 314.49 o 11 3 1 259.36 320.60 26.09 o 13 3 1 1261.28 1264.21 44.06 o 15 3 1 2873.82 2887.43 92.47 o 17 3 1 1322.50 1321.02 49.52 o 19 3 1 2112.42 2057.59 58.02 o 21 3 1 344.88 336.09 21.63 o 23 3 1 2482.48 2517.62 60.99 o 25 3 1 1387.57 1323.67 41.13 o 27 3 1 1780.67 1766.74 52.85 o 29 3 1 439.58 418.31 25.00 o 31 3 1 262.10 268.87 22.93 o 33 3 1 4521.04 4550.37 121.35 o 35 3 1 2223.07 2183.54 62.72 o 37 3 1 406.07 405.75 47.38 o 39 3 1 405.64 401.94 33.63 o 41 3 1 228.43 186.54 28.96 o 43 3 1 242.83 253.12 35.46 o 45 3 1 206.43 247.18 37.58 o 47 3 1 221.46 242.42 35.83 o 49 3 1 380.03 384.58 45.01 o 51 3 1 225.10 249.58 57.70 o 53 3 1 1615.15 1709.70 87.23 o -54 4 1 57.88 96.09 48.52 o -52 4 1 784.17 945.09 116.30 o -50 4 1 584.80 553.73 38.64 o -48 4 1 44.87 53.89 31.88 o -46 4 1 78.14 115.65 28.62 o -44 4 1 654.92 658.04 42.05 o -42 4 1 417.02 381.10 31.30 o -40 4 1 2.73 -6.35 20.88 o 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