#------------------------------------------------------------------------------ #$Date: 2023-11-16 04:57:03 +0200 (Thu, 16 Nov 2023) $ #$Revision: 287639 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312357.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_2312357 _cell_angle_alpha 90.000 _cell_angle_beta 97.302 _cell_angle_gamma 90.000 _cell_length_a 8.8290 _cell_length_b 12.6680 _cell_length_c 10.0080 _exptl_crystal_F_000 502.00 _reflns_d_resolution_high 0.7651 _cod_data_source_file aw50804sup5.hkl _cod_data_source_block 4 _shelx_title ' 211219wz17_0m_a.res in P-1 New:C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.70 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' '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 2 0 0 33016.66 32776.89 328.72 o 4 0 0 11641.91 13441.79 105.83 o 6 0 0 1255.50 1258.93 42.22 o 8 0 0 797.34 792.66 47.33 o 10 0 0 1104.48 1074.44 60.77 o 1 1 0 2581.34 2323.97 30.42 o 3 1 0 3762.87 4145.00 35.70 o 5 1 0 1269.61 1392.29 22.85 o 7 1 0 690.00 719.37 18.34 o 9 1 0 795.74 812.81 63.36 o 11 1 0 194.49 209.66 26.39 o 0 2 0 6324.42 7524.92 75.75 o 2 2 0 439.28 423.87 10.64 o 4 2 0 1880.74 2004.96 26.86 o 6 2 0 815.03 756.32 17.17 o 8 2 0 466.94 439.37 28.16 o 10 2 0 294.62 323.25 39.43 o 1 3 0 10.79 19.88 5.51 o 3 3 0 10.18 6.36 5.22 o 5 3 0 2721.50 2755.72 28.91 o 7 3 0 107.37 126.57 12.16 o 9 3 0 617.79 628.06 35.26 o 11 3 0 17.88 30.68 17.93 o 0 4 0 2836.97 3055.41 57.59 o 2 4 0 1043.02 925.37 20.64 o 4 4 0 1437.41 1420.02 26.96 o 6 4 0 381.72 373.98 16.01 o 8 4 0 502.27 493.81 56.56 o 10 4 0 223.01 196.08 34.11 o 1 5 0 5083.90 5274.90 48.35 o 3 5 0 1263.46 1184.79 21.61 o 5 5 0 1602.56 1621.66 29.12 o 7 5 0 401.97 402.37 17.99 o 9 5 0 448.92 456.32 52.14 o 0 6 0 818.78 775.72 21.56 o 2 6 0 39.48 104.76 12.07 o 4 6 0 2240.79 2379.17 43.47 o 6 6 0 294.46 299.57 17.27 o 8 6 0 657.81 641.72 74.03 o 10 6 0 250.88 217.96 35.50 o 1 7 0 1949.33 1719.61 21.34 o 3 7 0 288.48 264.95 19.77 o 5 7 0 883.53 850.72 24.61 o 7 7 0 231.51 227.52 20.57 o 9 7 0 277.30 289.31 47.40 o 0 8 0 30.33 13.33 7.72 o 2 8 0 129.65 106.93 11.85 o 4 8 0 614.89 576.75 21.31 o 6 8 0 165.41 146.37 15.58 o 8 8 0 313.98 341.16 35.17 o 10 8 0 59.36 84.08 56.19 o 1 9 0 776.65 694.24 23.65 o 3 9 0 17.28 10.06 9.46 o 5 9 0 744.06 696.08 25.36 o 7 9 0 20.93 45.70 16.94 o 9 9 0 375.68 445.87 67.13 o 0 10 0 437.03 392.94 42.45 o 2 10 0 303.20 303.82 28.92 o 4 10 0 840.77 736.81 26.28 o 6 10 0 514.57 524.46 34.54 o 8 10 0 334.82 317.27 99.90 o 1 11 0 1360.97 1149.48 43.60 o 3 11 0 914.93 915.49 28.93 o 5 11 0 640.08 592.03 26.12 o 7 11 0 288.36 272.29 27.66 o 0 12 0 873.29 853.63 57.66 o 2 12 0 6.70 2.75 48.81 o 4 12 0 492.21 509.00 43.80 o 6 12 0 173.43 154.91 20.18 o 1 13 0 390.80 495.92 43.58 o 3 13 0 533.85 561.91 40.74 o 5 13 0 350.03 343.69 26.97 o 7 13 0 235.80 267.69 30.64 o 0 14 0 158.57 200.91 47.60 o 2 14 0 27.36 24.43 24.90 o 4 14 0 282.83 238.82 36.62 o 6 14 0 249.57 269.71 41.17 o 1 15 0 78.39 76.91 25.31 o 3 15 0 120.80 91.48 27.36 o -10 0 1 674.83 787.51 50.91 o -8 0 1 763.18 780.46 32.58 o -6 0 1 1327.69 1336.05 51.60 o -4 0 1 6817.65 7687.44 108.57 o -2 0 1 2881.53 3098.58 49.89 o 2 0 1 231.89 290.55 16.05 o 4 0 1 5521.82 6266.38 113.48 o 6 0 1 1798.21 1948.52 40.47 o 8 0 1 583.62 549.85 42.61 o 10 0 1 596.19 649.57 50.78 o -11 1 1 258.71 301.28 52.32 o -9 1 1 901.84 1029.16 39.85 o -7 1 1 861.45 892.09 20.32 o -5 1 1 1492.27 1522.71 35.32 o -3 1 1 3490.80 3546.68 34.41 o -1 1 1 10340.29 10971.42 89.54 o 1 1 1 4674.99 4801.07 25.09 o 3 1 1 3974.23 3985.51 29.32 o 5 1 1 1247.68 1316.49 21.04 o 7 1 1 682.57 687.37 29.22 o 9 1 1 716.85 701.03 36.06 o 11 1 1 87.11 101.27 20.23 o -10 2 1 768.35 839.36 56.71 o -8 2 1 1230.76 1152.04 27.65 o -6 2 1 2348.19 2225.57 31.51 o -4 2 1 2289.04 2249.93 30.89 o -2 2 1 20.67 26.43 6.61 o 0 2 1 8550.06 10320.15 55.23 o 2 2 1 10236.02 10188.14 52.47 o 4 2 1 9569.79 9809.62 65.07 o 6 2 1 1753.27 1793.54 25.11 o 8 2 1 508.53 529.21 30.74 o 10 2 1 188.13 188.10 26.12 o -11 3 1 86.08 109.58 29.37 o -9 3 1 1064.05 1038.60 88.60 o -7 3 1 89.13 61.52 10.03 o -5 3 1 1437.99 1414.52 33.01 o -3 3 1 12.02 35.34 6.59 o -1 3 1 256.54 291.51 10.17 o 1 3 1 1861.37 1941.90 19.94 o 3 3 1 134.22 109.20 6.48 o 5 3 1 1908.44 1855.77 23.53 o 7 3 1 23.26 39.85 14.09 o 9 3 1 539.23 497.69 32.41 o 11 3 1 51.60 15.49 16.83 o -10 4 1 159.80 194.62 26.41 o -8 4 1 339.15 327.82 18.24 o -6 4 1 552.36 559.54 21.10 o -4 4 1 1646.48 1743.71 29.70 o -2 4 1 1787.41 1754.15 25.78 o 0 4 1 2691.85 2948.82 57.34 o 2 4 1 397.64 342.19 12.45 o 4 4 1 1521.52 1519.75 19.72 o 6 4 1 368.06 334.42 15.04 o 8 4 1 650.49 602.98 34.48 o 10 4 1 218.97 188.08 28.66 o -9 5 1 182.38 172.13 23.66 o -7 5 1 89.76 72.08 11.48 o -5 5 1 1305.97 1346.13 30.11 o -3 5 1 616.29 673.40 19.24 o -1 5 1 2518.07 2568.58 42.40 o 1 5 1 1240.09 1141.12 19.03 o 3 5 1 162.63 123.69 11.99 o 5 5 1 559.84 516.84 17.61 o 7 5 1 332.16 416.20 33.14 o 9 5 1 488.15 478.76 39.49 o -10 6 1 166.72 170.73 41.71 o -8 6 1 457.96 436.86 21.42 o -6 6 1 79.12 76.26 11.87 o -4 6 1 2867.61 3055.54 65.26 o -2 6 1 1853.87 1933.40 32.29 o 0 6 1 9937.26 12180.83 196.11 o 2 6 1 544.50 472.97 14.90 o 4 6 1 1824.53 1874.31 31.17 o 6 6 1 240.87 246.92 17.11 o 8 6 1 621.59 642.39 50.12 o 10 6 1 344.39 325.58 51.91 o -9 7 1 328.83 315.52 33.73 o -7 7 1 331.06 343.03 19.89 o -5 7 1 1676.14 1640.19 37.00 o -3 7 1 350.57 304.77 17.29 o -1 7 1 883.15 890.34 20.03 o 1 7 1 1139.35 1126.10 22.33 o 3 7 1 1103.66 1077.89 32.83 o 5 7 1 1495.84 1479.26 31.15 o 7 7 1 397.40 429.43 33.99 o 9 7 1 327.34 347.20 40.11 o -10 8 1 87.09 167.31 42.29 o -8 8 1 331.00 304.03 23.76 o -6 8 1 252.09 293.91 32.63 o -4 8 1 582.32 585.68 35.07 o -2 8 1 390.42 354.96 20.52 o 0 8 1 292.16 274.51 21.75 o 2 8 1 43.76 43.23 10.02 o 4 8 1 321.88 307.76 17.85 o 6 8 1 58.98 48.99 12.61 o 8 8 1 418.22 406.17 71.51 o -9 9 1 404.74 394.21 39.89 o -7 9 1 169.86 188.95 19.60 o -5 9 1 1750.27 1673.68 36.31 o -3 9 1 236.88 243.35 21.36 o -1 9 1 439.04 442.89 28.06 o 1 9 1 1146.61 1052.91 28.38 o 3 9 1 481.37 447.03 22.13 o 5 9 1 1852.29 1762.75 37.61 o 7 9 1 98.22 114.76 25.10 o 9 9 1 274.40 205.51 33.22 o -8 10 1 133.73 179.52 36.05 o -6 10 1 122.09 162.94 24.88 o -4 10 1 249.20 335.27 36.57 o -2 10 1 208.90 197.23 19.57 o 0 10 1 422.97 361.00 27.24 o 2 10 1 43.45 40.47 11.23 o 4 10 1 117.06 152.02 17.08 o 6 10 1 16.90 30.43 13.96 o 8 10 1 130.70 113.99 28.46 o -7 11 1 251.50 353.79 27.05 o -5 11 1 665.17 657.98 28.99 o -3 11 1 700.10 713.47 29.33 o -1 11 1 902.58 807.40 56.68 o 1 11 1 513.12 534.06 33.21 o 3 11 1 520.65 606.17 25.13 o 5 11 1 381.29 380.62 27.63 o 7 11 1 183.92 161.40 33.44 o -6 12 1 246.45 246.88 23.19 o -4 12 1 1538.01 1419.37 43.51 o -2 12 1 618.94 588.23 38.70 o 0 12 1 2108.74 2101.54 60.75 o 2 12 1 56.94 81.31 23.52 o 4 12 1 266.03 280.34 23.31 o 6 12 1 160.40 130.61 27.60 o -7 13 1 160.16 155.89 44.86 o -5 13 1 325.11 344.12 30.57 o -3 13 1 593.20 528.51 38.74 o -1 13 1 640.22 556.85 37.62 o 1 13 1 235.56 216.86 30.99 o 3 13 1 256.14 254.71 34.28 o 5 13 1 126.34 128.62 20.06 o -6 14 1 88.87 97.05 48.94 o -4 14 1 106.32 82.67 29.62 o -2 14 1 18.92 34.14 24.32 o 0 14 1 261.11 292.25 62.89 o 2 14 1 50.54 84.26 25.89 o 4 14 1 153.13 161.59 30.22 o -3 15 1 20.00 23.80 22.27 o -1 15 1 68.79 74.13 27.32 o 1 15 1 128.21 95.20 27.99 o 3 15 1 51.28 100.04 56.17 o -8 0 2 690.45 677.43 44.94 o -6 0 2 1760.05 1910.40 64.18 o -4 0 2 16252.33 17277.48 191.63 o -2 0 2 4038.05 3331.95 40.18 o 0 0 2 17162.42 20308.28 318.56 o 2 0 2 628.47 740.70 27.76 o 4 0 2 2275.70 2225.46 106.11 o 6 0 2 2096.09 2136.35 68.90 o 8 0 2 663.67 710.08 50.74 o 10 0 2 397.25 479.44 45.66 o -9 1 2 558.24 577.38 21.64 o -7 1 2 760.31 817.44 25.59 o -5 1 2 1262.82 1317.20 35.49 o -3 1 2 45.70 28.39 6.95 o -1 1 2 195.19 193.28 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1174.99 45.60 o 1 11 2 321.58 358.72 34.52 o 3 11 2 200.77 219.46 19.71 o 5 11 2 150.56 151.87 20.26 o 7 11 2 95.34 130.23 31.45 o -6 12 2 20.68 23.94 17.84 o -4 12 2 174.02 184.01 21.33 o -2 12 2 116.73 141.63 27.27 o 0 12 2 245.51 281.78 33.73 o 2 12 2 2.17 4.24 16.63 o 4 12 2 179.62 159.63 20.26 o 6 12 2 81.94 46.52 26.87 o -7 13 2 109.03 140.19 25.76 o -5 13 2 133.70 145.81 22.20 o -3 13 2 93.63 81.71 24.40 o -1 13 2 260.58 241.80 34.32 o 1 13 2 188.47 115.06 25.98 o 3 13 2 517.05 522.59 32.56 o 5 13 2 174.17 198.37 27.46 o -6 14 2 75.10 174.46 34.45 o -4 14 2 73.09 42.41 25.45 o -2 14 2 31.33 44.37 23.70 o 0 14 2 416.89 517.83 47.67 o 2 14 2 91.54 87.56 25.72 o 4 14 2 128.55 124.50 24.05 o -3 15 2 125.25 104.14 50.42 o -1 15 2 209.40 211.38 35.71 o 1 15 2 322.67 287.81 37.69 o 3 15 2 158.40 231.82 42.29 o -10 0 3 279.42 444.50 39.66 o -8 0 3 331.24 283.42 40.16 o -6 0 3 4.81 20.19 17.67 o -4 0 3 361.03 433.48 28.98 o -2 0 3 4233.92 4648.39 53.69 o 0 0 3 4450.04 5287.32 49.85 o 2 0 3 346.77 328.92 24.65 o 4 0 3 840.29 818.70 13.05 o 6 0 3 266.96 303.84 36.62 o 8 0 3 19.89 6.23 21.93 o 10 0 3 163.25 184.85 35.30 o -9 1 3 296.02 344.62 29.00 o -7 1 3 222.58 264.16 19.08 o -5 1 3 1060.19 1012.36 23.04 o -3 1 3 895.28 750.70 30.03 o -1 1 3 2326.89 2324.58 24.15 o 1 1 3 603.84 671.64 9.56 o 3 1 3 398.75 401.71 9.82 o 5 1 3 249.37 246.51 20.23 o 7 1 3 162.10 200.97 19.00 o 9 1 3 394.67 455.74 96.44 o -10 2 3 431.89 454.62 27.06 o -8 2 3 282.70 284.16 46.33 o -6 2 3 1380.28 1413.09 32.61 o -4 2 3 3038.85 3240.07 81.40 o -2 2 3 3070.05 2985.15 30.20 o 0 2 3 11537.73 13190.21 59.09 o 2 2 3 1981.02 1886.07 21.65 o 4 2 3 2297.30 2340.78 22.96 o 6 2 3 410.88 384.30 20.27 o 8 2 3 546.55 522.13 34.65 o 10 2 3 227.14 191.85 30.57 o -11 3 3 138.15 191.90 37.21 o -9 3 3 781.61 772.84 38.94 o -7 3 3 224.73 210.56 17.84 o -5 3 3 2218.58 2384.25 36.58 o -3 3 3 2698.17 2843.59 39.47 o -1 3 3 2701.70 2486.90 23.16 o 1 3 3 1692.39 1594.27 18.85 o 3 3 3 17.76 29.32 8.69 o 5 3 3 852.88 844.00 25.79 o 7 3 3 178.01 241.83 26.30 o 9 3 3 580.85 564.81 38.91 o -10 4 3 514.02 544.50 57.37 o -8 4 3 591.22 533.91 31.82 o -6 4 3 1269.61 1253.50 39.14 o -4 4 3 2478.57 2520.78 69.28 o -2 4 3 4459.59 4220.72 75.35 o 0 4 3 7318.89 8634.96 49.10 o 2 4 3 2071.11 2175.07 22.93 o 4 4 3 3314.77 3443.11 44.77 o 6 4 3 417.30 377.19 43.37 o 8 4 3 690.03 704.91 69.51 o 10 4 3 212.67 191.55 30.95 o -9 5 3 595.24 608.53 37.10 o -7 5 3 509.73 470.32 22.66 o -5 5 3 2573.54 2533.95 81.39 o -3 5 3 562.79 535.23 21.77 o -1 5 3 2161.97 2179.39 32.27 o 1 5 3 663.25 660.61 13.92 o 3 5 3 837.20 772.75 15.81 o 5 5 3 1222.67 1235.07 41.70 o 7 5 3 490.99 479.59 44.53 o 9 5 3 334.60 299.08 37.78 o -10 6 3 110.96 163.97 25.80 o -8 6 3 839.05 893.42 42.10 o -6 6 3 555.92 521.37 22.90 o -4 6 3 3086.16 2980.90 95.21 o -2 6 3 610.50 551.48 27.01 o 0 6 3 1109.53 1145.27 23.41 o 2 6 3 38.75 42.09 6.75 o 4 6 3 1582.11 1608.30 38.48 o 6 6 3 660.67 629.51 35.22 o 8 6 3 521.85 499.49 39.89 o -9 7 3 451.57 449.42 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