#------------------------------------------------------------------------------ #$Date: 2018-08-17 05:03:07 +0300 (Fri, 17 Aug 2018) $ #$Revision: 209859 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/25/2242592.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_2242592 _cell_angle_alpha 90.000 _cell_angle_beta 95.258 _cell_angle_gamma 90.000 _cell_length_a 36.0409 _cell_length_b 11.5171 _cell_length_c 14.4058 _exptl_crystal_F_000 3032.00 _reflns_d_resolution_high 0.8332 _cod_data_source_file hb7761Isup2.hkl _cod_data_source_block I _shelx_title ' apx721 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 696.55 _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 4 0 0 43.12 1000.75 187.57 o 6 0 0 39064.49 47832.02 1430.56 o 8 0 0 171239.47 150591.00 1496.01 o 10 0 0 1273.16 4725.06 366.12 o 12 0 0 10023.39 16074.00 656.54 o 14 0 0 129.08 814.72 459.80 o 16 0 0 6445.36 5815.00 548.51 o 18 0 0 29335.28 28019.52 1014.89 o 20 0 0 63142.54 52297.96 1422.02 o 22 0 0 19746.39 17772.31 951.84 o 24 0 0 22.63 -12.96 463.62 o 26 0 0 26265.40 27409.37 1233.71 o 28 0 0 14603.60 12071.91 1008.22 o 30 0 0 70.72 421.02 633.05 o 32 0 0 712.88 688.32 639.15 o 34 0 0 9073.99 7990.10 1450.55 o 36 0 0 4622.93 4261.11 1278.28 o 38 0 0 643.14 583.87 1045.43 o 40 0 0 1977.84 -670.30 1207.72 o 42 0 0 880.53 636.79 1358.83 o 1 1 0 33903.25 63051.78 866.10 o 3 1 0 2499.32 8274.65 287.25 o 5 1 0 2522.74 2867.84 188.50 o 7 1 0 72434.09 88823.74 950.99 o 9 1 0 999.87 563.86 185.70 o 11 1 0 4010.77 4169.56 273.15 o 13 1 0 6526.69 10248.58 420.31 o 15 1 0 130.01 -167.36 188.76 o 17 1 0 1830.15 2324.62 318.55 o 19 1 0 6764.33 5454.16 416.24 o 21 1 0 105.66 -21.88 291.56 o 23 1 0 5.13 667.06 335.98 o 25 1 0 3975.31 3009.04 467.22 o 27 1 0 5795.08 5666.04 562.02 o 29 1 0 1387.42 785.75 473.51 o 31 1 0 401.00 392.65 483.60 o 33 1 0 973.30 662.27 549.27 o 35 1 0 4545.75 4289.61 757.74 o 37 1 0 42.06 -985.75 985.75 o 39 1 0 141.49 -686.30 897.56 o 41 1 0 517.89 -241.38 873.11 o 0 2 0 92576.38 124062.23 1370.88 o 2 2 0 1113.61 535.82 136.27 o 4 2 0 44445.76 54362.73 752.84 o 6 2 0 1556.75 2222.00 411.06 o 8 2 0 8240.14 7394.84 374.22 o 10 2 0 776.66 93.09 149.12 o 12 2 0 1276.67 845.75 203.10 o 14 2 0 5427.54 6068.28 508.19 o 16 2 0 1420.43 1566.39 330.14 o 18 2 0 6206.46 5700.61 433.10 o 20 2 0 25410.60 27361.21 763.67 o 22 2 0 5203.53 5723.70 505.73 o 24 2 0 107.03 437.68 379.52 o 26 2 0 12917.58 10786.11 1734.13 o 28 2 0 8683.14 8600.14 1844.55 o 30 2 0 3.66 -413.21 413.21 o 32 2 0 443.99 -862.79 900.60 o 34 2 0 1250.73 -296.97 1049.80 o 36 2 0 242.44 -8.90 636.36 o 38 2 0 843.53 423.17 732.82 o 40 2 0 572.41 807.80 839.84 o 42 2 0 198.88 2559.75 1077.79 o 1 3 0 485181.28 581420.25 3285.50 o 3 3 0 69248.16 71399.23 763.68 o 5 3 0 4351.48 2853.40 202.95 o 7 3 0 27805.80 26277.73 683.69 o 9 3 0 3433.87 3126.06 494.01 o 11 3 0 250.57 263.26 171.27 o 13 3 0 12188.83 11069.99 454.67 o 15 3 0 12.27 13.51 201.96 o 17 3 0 2563.51 2023.00 300.84 o 19 3 0 23556.75 20861.36 670.55 o 21 3 0 24346.40 21072.89 783.25 o 23 3 0 4.16 -361.82 395.15 o 25 3 0 13170.42 13678.42 868.22 o 27 3 0 17579.87 18455.67 1020.36 o 29 3 0 2717.72 1588.36 693.69 o 31 3 0 18.63 -520.80 520.80 o 33 3 0 807.49 416.80 613.21 o 35 3 0 3120.44 2636.59 713.86 o 37 3 0 130.52 140.55 691.56 o 39 3 0 1801.93 1144.25 767.77 o 41 3 0 940.83 2088.91 909.45 o 0 4 0 34602.37 54401.82 992.73 o 2 4 0 11359.07 13482.25 428.39 o 4 4 0 30088.95 31159.75 1082.36 o 6 4 0 29.59 -115.67 244.60 o 8 4 0 143.13 111.07 162.11 o 10 4 0 3458.54 3860.12 452.70 o 12 4 0 24526.47 26934.74 808.51 o 14 4 0 811.59 844.02 338.39 o 16 4 0 12184.31 11522.41 478.32 o 18 4 0 38.00 -274.26 376.21 o 20 4 0 433.16 313.79 451.84 o 22 4 0 47.86 323.62 444.65 o 24 4 0 637.19 742.69 507.87 o 26 4 0 4563.35 4605.05 724.87 o 28 4 0 335.45 726.29 570.40 o 30 4 0 8.68 -379.57 574.62 o 32 4 0 1681.92 1578.19 720.81 o 34 4 0 370.88 205.37 657.28 o 36 4 0 95.63 911.16 724.71 o 38 4 0 8.03 97.13 766.38 o 40 4 0 142.06 231.07 859.68 o 1 5 0 132509.12 121385.45 1284.53 o 3 5 0 7639.81 6969.16 533.65 o 5 5 0 39842.93 37872.24 779.33 o 7 5 0 39213.08 34262.27 698.81 o 9 5 0 21247.34 20835.92 551.92 o 11 5 0 235.06 42.57 296.91 o 13 5 0 11592.75 11772.20 671.53 o 15 5 0 2811.22 3146.70 488.04 o 17 5 0 4.25 129.53 428.55 o 19 5 0 39787.98 40365.02 2203.71 o 21 5 0 14629.06 17232.53 1001.06 o 23 5 0 6530.02 7534.94 819.14 o 25 5 0 12111.13 12440.14 939.10 o 27 5 0 17459.96 16779.06 1095.88 o 29 5 0 5476.51 4603.07 839.79 o 31 5 0 318.10 -649.41 649.41 o 33 5 0 839.09 715.31 918.09 o 35 5 0 871.95 1475.04 847.64 o 37 5 0 147.48 -798.77 798.77 o 39 5 0 3191.47 2837.75 1261.47 o 0 6 0 66430.90 84140.29 3431.47 o 2 6 0 10288.16 10667.04 520.36 o 4 6 0 369.06 402.33 289.00 o 6 6 0 18119.73 17026.32 606.81 o 8 6 0 1424.99 1147.79 269.66 o 10 6 0 4696.57 4331.11 627.09 o 12 6 0 3114.28 3072.34 509.59 o 14 6 0 4217.70 4199.09 1061.94 o 16 6 0 3.26 -345.97 397.69 o 18 6 0 947.51 1073.09 516.38 o 20 6 0 5056.28 5600.17 715.45 o 22 6 0 2131.05 2121.78 635.80 o 24 6 0 3259.60 4422.81 781.05 o 26 6 0 5504.44 5802.37 1220.45 o 28 6 0 3003.91 3511.36 977.17 o 30 6 0 979.99 426.97 730.10 o 32 6 0 105.16 -267.30 763.31 o 34 6 0 291.09 337.56 810.68 o 36 6 0 415.87 -748.23 845.65 o 38 6 0 40.59 648.63 903.30 o 1 7 0 18459.77 15046.59 684.04 o 3 7 0 18454.72 14708.64 657.42 o 5 7 0 3970.77 3812.84 475.77 o 7 7 0 743.93 550.99 405.24 o 9 7 0 428.36 388.10 384.17 o 11 7 0 11045.51 9984.44 775.50 o 13 7 0 2442.40 2917.15 554.42 o 15 7 0 3711.63 5414.81 743.78 o 17 7 0 2417.41 2480.52 659.01 o 19 7 0 3213.14 3388.73 669.68 o 21 7 0 465.18 480.39 600.78 o 23 7 0 1498.23 1557.13 642.26 o 25 7 0 400.60 -251.13 616.74 o 27 7 0 1190.26 722.60 907.21 o 29 7 0 8.56 -642.85 642.85 o 31 7 0 203.64 1104.39 819.75 o 33 7 0 347.63 944.26 866.96 o 35 7 0 9.33 -682.43 856.91 o 37 7 0 59.63 1971.51 1559.33 o 0 8 0 30737.33 33034.53 1381.53 o 2 8 0 5929.69 5059.11 500.24 o 4 8 0 6916.59 7196.55 583.85 o 6 8 0 7815.35 8280.54 1637.28 o 8 8 0 3657.80 4667.24 635.30 o 10 8 0 32.28 -491.97 503.98 o 12 8 0 9893.84 8989.44 805.57 o 14 8 0 2896.83 2469.86 816.09 o 16 8 0 1070.23 1651.19 648.43 o 18 8 0 7246.21 6475.80 819.26 o 20 8 0 7803.67 8754.61 996.75 o 22 8 0 3522.89 4661.54 920.17 o 24 8 0 37.83 -307.26 784.79 o 26 8 0 4816.12 6442.84 981.20 o 28 8 0 986.24 2145.94 866.19 o 30 8 0 176.24 -759.15 759.15 o 32 8 0 133.35 -621.84 823.93 o 34 8 0 2189.08 1790.16 1054.30 o 1 9 0 406.61 846.33 581.26 o 3 9 0 2346.95 2808.49 702.58 o 5 9 0 45.71 -325.61 449.78 o 7 9 0 339.08 213.41 489.98 o 9 9 0 85.38 616.16 538.46 o 11 9 0 680.89 1310.63 577.52 o 13 9 0 37.31 252.22 587.34 o 15 9 0 70.74 -297.30 610.53 o 17 9 0 597.89 410.60 679.94 o 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369.83 o 14 2 1 16276.23 17942.72 554.28 o 16 2 1 14050.08 15786.57 596.85 o 18 2 1 134.03 195.18 250.00 o 20 2 1 21625.12 18392.46 683.33 o 22 2 1 25736.40 22838.06 772.21 o 24 2 1 14969.54 14315.84 699.89 o 26 2 1 4709.03 3998.08 602.03 o 28 2 1 3447.41 2763.94 574.08 o 30 2 1 142.21 630.89 504.94 o 32 2 1 275.38 537.89 626.26 o 34 2 1 296.63 -175.10 678.23 o 36 2 1 125.33 -21.50 613.49 o 38 2 1 26.99 336.32 711.07 o 40 2 1 2026.70 3332.56 1057.79 o 42 2 1 402.75 1328.14 1121.78 o -41 3 1 352.97 -237.58 1324.73 o -39 3 1 376.43 855.16 744.67 o -37 3 1 638.67 350.58 689.25 o -35 3 1 202.23 735.49 643.47 o -33 3 1 881.50 848.84 605.26 o -31 3 1 455.72 533.19 571.29 o -29 3 1 50.84 517.62 528.98 o -27 3 1 634.42 1021.75 534.13 o -25 3 1 3516.38 3063.95 644.58 o -23 3 1 2499.59 1656.31 497.40 o -21 3 1 1824.22 2582.97 492.43 o -19 3 1 4.68 162.10 222.53 o -17 3 1 5712.12 5962.97 892.18 o -15 3 1 245.89 -240.05 406.45 o -13 3 1 253.49 43.56 393.03 o -11 3 1 2904.90 4347.78 697.30 o -9 3 1 3953.75 3444.87 570.40 o -7 3 1 12888.09 11764.56 592.38 o -5 3 1 8825.20 9642.83 417.81 o -3 3 1 51865.20 52215.83 645.85 o -1 3 1 9070.54 7943.95 323.68 o 1 3 1 123272.43 119418.05 994.70 o 3 3 1 21205.55 23107.99 466.96 o 5 3 1 4567.87 5006.94 279.40 o 7 3 1 8.54 418.70 191.01 o 9 3 1 2760.66 2085.29 226.76 o 11 3 1 2227.18 1904.67 256.83 o 13 3 1 3841.72 4642.06 416.47 o 15 3 1 1126.09 1151.73 330.05 o 17 3 1 104.44 -244.40 244.40 o 19 3 1 0.22 52.29 290.81 o 21 3 1 317.20 354.57 333.63 o 23 3 1 374.46 -419.79 419.79 o 25 3 1 10.87 198.14 457.36 o 27 3 1 6062.21 6064.15 710.89 o 29 3 1 726.92 99.87 539.67 o 31 3 1 1049.75 669.50 559.80 o 33 3 1 61.73 823.73 734.79 o 35 3 1 1311.46 1094.83 660.08 o 37 3 1 245.75 -432.86 656.23 o 39 3 1 48.55 -724.53 724.53 o 41 3 1 735.74 763.64 849.65 o -40 4 1 1816.92 2079.40 890.92 o -38 4 1 3583.36 3044.41 1516.34 o -36 4 1 1648.44 1584.43 773.66 o -34 4 1 3220.05 2408.82 777.66 o -32 4 1 6989.81 7344.37 978.75 o -30 4 1 1937.76 2156.34 696.46 o 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