#------------------------------------------------------------------------------ #$Date: 2024-01-20 04:42:15 +0200 (Sat, 20 Jan 2024) $ #$Revision: 289169 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/30/2023015.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_2023015 _cell_angle_alpha 90.000 _cell_angle_beta 116.196 _cell_angle_gamma 90.000 _cell_length_a 20.5785 _cell_length_b 16.0876 _cell_length_c 18.2247 _exptl_crystal_F_000 3216.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file yz20464sup5.hkl _cod_data_source_block 4 _shelx_title ' gotha_wider_25 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1220.81 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 495.92 1677.01 201.85 o 4 0 0 504738.34 493188.16 4427.66 o 5 0 0 2001.23 2321.18 272.62 o 6 0 0 904306.75 906434.12 7715.68 o 7 0 0 1255.97 1413.37 279.26 o 8 0 0 1015158.12 1010686.00 10618.90 o 9 0 0 5403.34 6413.03 917.97 o 10 0 0 160139.73 165129.95 4606.17 o 11 0 0 408.43 430.32 351.77 o 12 0 0 77147.87 83789.33 3838.74 o 13 0 0 8641.36 8601.54 1288.18 o 14 0 0 75813.90 83585.93 4140.15 o 15 0 0 87.10 152.60 452.06 o 16 0 0 28768.48 32917.47 2773.53 o 17 0 0 947.85 397.44 534.29 o 18 0 0 1572.20 3147.94 1115.64 o 19 0 0 88.46 252.67 1015.57 o 20 0 0 23015.32 23449.13 2927.46 o 21 0 0 667.40 1002.48 1157.79 o 22 0 0 839.38 1510.70 1097.25 o 23 0 0 1477.83 2865.06 1890.66 o 24 0 0 1924.30 4144.30 2007.91 o 2 1 0 17827.04 18587.77 538.14 o 4 1 0 172358.38 173897.58 1567.25 o 6 1 0 200086.42 196411.98 2033.02 o 8 1 0 226918.59 224606.98 3015.44 o 9 1 0 5567.72 8633.59 748.70 o 10 1 0 117574.55 121271.84 2864.18 o 11 1 0 124.33 694.78 384.34 o 12 1 0 95271.81 97497.73 2791.68 o 13 1 0 374.57 553.52 327.84 o 14 1 0 68834.24 73014.23 2718.03 o 15 1 0 460.67 578.80 405.22 o 16 1 0 26739.96 32117.43 1925.15 o 17 1 0 2919.47 3683.65 664.55 o 18 1 0 37205.25 43091.73 2634.64 o 19 1 0 1190.97 2421.65 596.72 o 20 1 0 6635.40 6739.55 1228.73 o 21 1 0 6996.53 5946.47 1131.56 o 22 1 0 2438.99 2310.82 1325.60 o 23 1 0 5873.58 7255.51 1304.69 o 24 1 0 655.28 1567.20 1399.82 o 1 2 0 1.24 706.36 124.45 o 2 2 0 7372.23 8301.97 233.74 o 3 2 0 1264.33 2012.13 147.43 o 4 2 0 311193.41 310485.12 2257.58 o 5 2 0 1669.88 1932.51 151.11 o 6 2 0 135276.61 143813.02 1581.00 o 7 2 0 2250.43 2152.38 189.37 o 8 2 0 102399.66 106938.02 1744.12 o 9 2 0 17391.46 17220.27 724.65 o 10 2 0 60404.97 59342.47 1980.63 o 11 2 0 10524.44 10756.11 799.24 o 12 2 0 111321.72 114560.00 2803.53 o 13 2 0 22414.94 22399.85 1237.65 o 14 2 0 197840.64 205366.59 4117.70 o 15 2 0 10028.52 11093.56 977.26 o 16 2 0 63653.41 67870.76 2528.97 o 17 2 0 26754.59 30774.30 2220.58 o 18 2 0 114072.91 124531.38 4580.28 o 19 2 0 18630.61 20107.61 1887.82 o 20 2 0 102462.62 111696.03 4986.96 o 21 2 0 11988.05 13747.88 1768.13 o 22 2 0 81720.91 87323.09 5022.64 o 23 2 0 11991.79 12691.81 2102.66 o 24 2 0 27610.30 33631.19 3501.83 o 2 3 0 213326.89 216287.20 1714.97 o 4 3 0 89663.81 89554.02 1000.59 o 5 3 0 1587.34 2313.70 194.32 o 6 3 0 13215.05 13103.16 463.89 o 7 3 0 28.22 895.93 184.08 o 8 3 0 105843.36 102575.51 1638.84 o 9 3 0 1198.43 2447.72 338.11 o 10 3 0 158530.97 160041.25 2507.89 o 11 3 0 55.96 217.60 259.39 o 12 3 0 72364.45 74426.84 1615.60 o 13 3 0 1298.48 2041.27 410.23 o 14 3 0 46962.18 48441.93 1820.85 o 15 3 0 840.85 660.98 336.17 o 16 3 0 27760.94 31995.78 2175.58 o 17 3 0 3763.34 2525.56 677.29 o 18 3 0 20479.32 23142.72 1910.05 o 19 3 0 3364.48 3011.02 754.06 o 20 3 0 9090.25 10896.88 1554.89 o 21 3 0 8417.44 10663.84 1612.55 o 22 3 0 13667.59 15062.19 2045.87 o 23 3 0 5702.78 7095.99 2275.37 o 24 3 0 1977.17 3024.43 1217.42 o 0 4 0 1490379.38 1467518.88 11570.67 o 1 4 0 7.05 133.61 84.40 o 2 4 0 478785.91 492007.34 3561.03 o 3 4 0 50.38 130.44 89.54 o 4 4 0 778112.31 776217.12 4528.71 o 5 4 0 30.56 282.02 121.35 o 6 4 0 386135.38 389902.16 3641.89 o 7 4 0 3.75 245.23 152.84 o 8 4 0 388456.34 383514.94 3920.55 o 9 4 0 456.50 337.53 138.32 o 10 4 0 112941.06 112415.09 2006.85 o 11 4 0 20.07 301.85 178.23 o 12 4 0 136857.89 139061.20 2301.30 o 13 4 0 433.51 540.75 190.55 o 14 4 0 47758.91 47168.26 1515.29 o 15 4 0 187.99 871.89 265.64 o 16 4 0 38357.62 41646.75 2364.19 o 17 4 0 30.65 440.49 622.60 o 18 4 0 9262.71 9629.92 1141.55 o 19 4 0 1636.72 1653.49 701.38 o 20 4 0 22028.49 22964.74 2053.92 o 21 4 0 1659.46 2069.14 754.83 o 22 4 0 2457.77 2932.81 1042.64 o 23 4 0 3172.77 2981.69 1042.23 o 24 4 0 2925.66 1902.21 1714.22 o 1 5 0 82.23 737.38 131.28 o 2 5 0 11.30 398.49 119.95 o 3 5 0 1088.85 1315.35 173.93 o 4 5 0 5267.03 5875.69 326.54 o 5 5 0 556.00 907.16 188.60 o 6 5 0 32432.30 31958.86 840.48 o 7 5 0 2676.62 2851.62 271.99 o 8 5 0 3233.67 3156.87 272.47 o 9 5 0 2333.02 2168.57 307.20 o 10 5 0 3838.54 3188.34 371.93 o 11 5 0 822.43 638.35 194.12 o 12 5 0 2925.96 2092.23 347.64 o 13 5 0 1216.64 1006.22 393.04 o 14 5 0 76.01 146.76 252.99 o 15 5 0 678.74 269.19 479.21 o 16 5 0 1674.54 1328.35 503.48 o 17 5 0 195.58 140.45 585.32 o 18 5 0 12.44 -424.33 502.91 o 19 5 0 149.84 -51.22 557.38 o 20 5 0 485.17 1660.79 1012.77 o 21 5 0 188.36 747.83 972.08 o 22 5 0 2955.38 3271.65 1114.74 o 23 5 0 56.26 -296.77 956.02 o 0 6 0 61963.27 61436.65 1543.83 o 1 6 0 43.04 136.53 112.85 o 2 6 0 225311.52 229756.20 2247.94 o 3 6 0 53.40 124.48 129.46 o 4 6 0 143242.19 143522.80 1879.03 o 5 6 0 671.75 702.35 121.94 o 6 6 0 197562.28 196240.44 2590.37 o 7 6 0 546.15 417.28 137.07 o 8 6 0 74911.94 73893.55 1579.73 o 9 6 0 801.76 854.83 178.89 o 10 6 0 257064.36 249717.25 3615.97 o 11 6 0 2445.14 1788.94 284.27 o 12 6 0 84454.83 88382.73 2355.76 o 13 6 0 1944.37 1574.90 363.32 o 14 6 0 99275.86 100787.18 2733.93 o 15 6 0 1511.81 1533.90 380.29 o 16 6 0 41837.03 43312.66 2233.45 o 17 6 0 3304.73 2524.19 607.70 o 18 6 0 54710.10 58312.52 3122.78 o 19 6 0 2940.91 3123.85 865.40 o 20 6 0 11454.54 10365.71 1822.69 o 21 6 0 4954.77 3679.55 1249.11 o 22 6 0 11182.90 11542.58 1672.70 o 23 6 0 2275.83 2702.42 954.57 o 1 7 0 849.12 1086.95 172.45 o 2 7 0 742.93 940.05 157.26 o 3 7 0 189.87 394.89 148.94 o 4 7 0 36.24 199.85 143.41 o 5 7 0 1152.64 1231.45 188.98 o 6 7 0 9712.09 10067.56 543.88 o 7 7 0 1142.70 1126.72 188.95 o 8 7 0 717.97 1252.67 199.23 o 9 7 0 4452.56 4560.66 361.30 o 10 7 0 614.40 463.34 230.95 o 11 7 0 2037.09 1956.84 236.75 o 12 7 0 478.14 650.72 298.88 o 13 7 0 1987.66 1127.05 410.70 o 14 7 0 1041.77 960.44 349.59 o 15 7 0 4650.08 4524.82 530.49 o 16 7 0 311.39 800.00 423.01 o 17 7 0 341.21 243.11 441.17 o 18 7 0 1005.66 983.00 587.99 o 19 7 0 1250.30 290.65 609.68 o 20 7 0 102.14 369.54 621.19 o 21 7 0 40.89 -509.01 685.84 o 22 7 0 1820.97 1180.22 740.31 o 23 7 0 9.01 463.65 1072.78 o 0 8 0 40491.40 41589.81 1936.69 o 1 8 0 153.15 194.71 164.68 o 2 8 0 61636.48 62197.61 1415.56 o 3 8 0 299.66 183.93 163.74 o 4 8 0 89560.23 88973.42 1731.90 o 5 8 0 682.07 718.45 141.95 o 6 8 0 1919.66 1966.65 227.41 o 7 8 0 2641.55 2639.73 249.63 o 8 8 0 68138.58 69631.91 1662.20 o 9 8 0 3288.96 2883.48 289.76 o 10 8 0 34675.43 34523.42 1220.42 o 11 8 0 3360.05 2957.99 405.91 o 12 8 0 61407.16 62239.85 2076.43 o 13 8 0 11250.42 9694.05 787.40 o 14 8 0 4228.55 3720.07 554.05 o 15 8 0 8599.33 7063.35 747.66 o 16 8 0 77773.30 79647.18 3391.46 o 17 8 0 10703.11 11024.74 1246.44 o 18 8 0 68648.92 72161.05 3709.34 o 19 8 0 13208.81 14073.83 1629.20 o 20 8 0 40414.50 45706.15 3131.84 o 21 8 0 4431.52 3462.34 1282.42 o 22 8 0 35038.93 40311.96 3568.15 o 1 9 0 79.12 203.38 216.89 o 2 9 0 238.65 434.43 177.06 o 3 9 0 150.82 549.71 189.38 o 4 9 0 43312.21 42606.08 1335.67 o 5 9 0 716.87 504.42 183.33 o 6 9 0 18720.78 17786.73 859.42 o 7 9 0 1292.06 1390.26 263.76 o 8 9 0 41083.98 39984.49 1238.64 o 9 9 0 312.02 154.68 190.97 o 10 9 0 52997.81 52732.57 1685.13 o 11 9 0 266.84 391.03 331.55 o 12 9 0 115473.38 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4104.04 2583.72 547.16 o 9 15 0 2930.53 2457.27 551.39 o 10 15 0 9905.49 10451.57 1228.06 o 11 15 0 4550.49 5278.29 890.39 o 12 15 0 12083.73 11353.83 1404.43 o 13 15 0 4032.60 3508.21 737.85 o 14 15 0 8405.16 9583.53 1234.98 o 15 15 0 725.71 -1043.32 1043.32 o 16 15 0 4135.04 6057.99 1407.16 o 17 15 0 556.26 1343.00 1101.32 o 0 16 0 6196.71 4818.33 1375.65 o 1 16 0 818.55 223.02 553.82 o 2 16 0 289.68 548.54 632.29 o 3 16 0 992.21 404.63 525.74 o 4 16 0 3399.37 1814.39 551.34 o 5 16 0 347.08 31.74 404.57 o 6 16 0 16.90 363.82 469.01 o 7 16 0 2486.56 2881.71 565.37 o 8 16 0 2311.35 2045.67 561.35 o 9 16 0 2396.53 2233.16 662.84 o 10 16 0 204.56 386.18 558.77 o 11 16 0 5094.97 3683.21 688.78 o 12 16 0 3093.13 2117.35 1063.46 o 13 16 0 2539.70 1736.95 758.62 o 14 16 0 10637.05 12378.65 1565.34 o 15 16 0 7856.23 8381.80 1480.85 o 16 16 0 14972.01 14040.38 1784.77 o 1 17 0 3.05 -308.23 568.72 o 2 17 0 1466.61 1085.66 609.68 o 3 17 0 46.57 398.20 659.19 o 4 17 0 217.04 268.17 608.06 o 5 17 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