#------------------------------------------------------------------------------ #$Date: 2018-12-12 05:36:30 +0200 (Wed, 12 Dec 2018) $ #$Revision: 212547 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242780.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_2242780 _cell_angle_alpha 90.000 _cell_angle_beta 95.740 _cell_angle_gamma 90.000 _cell_length_a 12.1783 _cell_length_b 5.7217 _cell_length_c 14.8258 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7998 _cod_data_source_file xu5953Isup2.hkl _cod_data_source_block I _shelx_title ' JTM922_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 132.23 _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 2 0 0 353.73 311.47 10.56 o 4 0 0 17210.44 18338.82 488.09 o 6 0 0 8877.66 8732.19 495.49 o 10 0 0 3099.47 3139.14 77.45 o 12 0 0 1217.65 1391.22 34.76 o 14 0 0 106.13 102.10 3.73 o 1 1 0 59.19 65.14 1.97 o 2 1 0 308.30 314.38 5.79 o 3 1 0 267.06 247.23 5.54 o 4 1 0 1330.48 1226.18 21.94 o 5 1 0 154.81 161.91 3.69 o 6 1 0 180.00 167.98 4.06 o 7 1 0 51.21 50.80 2.90 o 8 1 0 376.96 383.24 7.33 o 9 1 0 107.83 107.52 2.73 o 10 1 0 1125.92 1213.41 19.40 o 11 1 0 39.83 38.64 1.35 o 12 1 0 298.66 319.11 6.20 o 13 1 0 3.47 4.52 0.69 o 14 1 0 194.76 187.89 3.58 o 15 1 0 1.59 3.03 0.88 o 0 2 0 1024.45 1078.26 33.96 o 1 2 0 5454.87 5971.54 155.39 o 2 2 0 537.70 527.58 11.12 o 3 2 0 2218.24 1980.70 31.40 o 4 2 0 676.85 669.64 11.10 o 6 2 0 527.89 497.73 9.83 o 7 2 0 6.38 12.75 1.27 o 8 2 0 29.42 31.98 1.32 o 9 2 0 2643.05 2700.42 68.72 o 10 2 0 11.23 6.96 1.29 o 11 2 0 2.06 2.50 0.57 o 12 2 0 1021.50 1030.78 18.40 o 13 2 0 388.28 377.85 8.02 o 14 2 0 8.77 8.45 1.13 o 1 3 0 2232.92 2141.53 37.62 o 2 3 0 0.95 7.44 1.89 o 3 3 0 175.34 189.36 8.74 o 4 3 0 142.00 133.32 3.31 o 5 3 0 1308.24 1209.92 21.39 o 6 3 0 229.45 232.19 4.77 o 7 3 0 300.49 286.73 6.63 o 8 3 0 37.83 40.05 1.22 o 9 3 0 230.96 237.43 4.96 o 10 3 0 8.34 11.41 1.19 o 11 3 0 150.89 152.89 3.93 o 12 3 0 11.26 8.94 0.71 o 13 3 0 3.76 5.66 0.84 o 0 4 0 152.96 178.20 4.22 o 1 4 0 545.07 534.12 10.95 o 2 4 0 3.56 5.00 0.66 o 3 4 0 3412.71 3335.32 47.38 o 4 4 0 2.23 1.17 0.39 o 5 4 0 393.54 402.78 6.88 o 6 4 0 274.82 268.81 4.84 o 7 4 0 868.44 888.79 18.58 o 8 4 0 142.38 150.21 2.82 o 9 4 0 1.12 0.65 0.53 o 10 4 0 6.56 5.47 0.80 o 11 4 0 11.15 13.06 0.72 o 12 4 0 43.58 40.92 1.23 o 1 5 0 88.10 80.13 1.77 o 2 5 0 841.05 852.24 13.63 o 3 5 0 57.56 64.80 1.46 o 4 5 0 305.38 304.35 4.84 o 5 5 0 214.43 203.81 4.26 o 6 5 0 8.04 9.82 0.76 o 7 5 0 374.33 365.73 6.97 o 8 5 0 827.82 814.67 14.65 o 9 5 0 8.03 8.10 0.80 o 10 5 0 12.24 12.23 0.93 o 0 6 0 28.79 30.67 1.43 o 1 6 0 0.11 1.99 0.57 o 2 6 0 6.20 7.86 0.66 o 3 6 0 71.38 69.11 1.64 o 4 6 0 0.13 0.19 0.41 o 5 6 0 95.96 95.99 2.23 o 6 6 0 18.79 18.60 0.97 o 7 6 0 15.32 15.24 0.97 o 8 6 0 130.12 122.61 3.28 o 1 7 0 168.59 172.88 3.74 o 2 7 0 304.64 324.73 8.22 o 3 7 0 70.17 72.81 2.19 o -15 0 1 93.53 89.84 3.67 o -13 0 1 706.01 717.68 18.21 o -11 0 1 873.68 917.51 23.36 o -9 0 1 2285.43 2355.25 58.25 o -7 0 1 2676.47 2383.78 60.24 o -5 0 1 126.92 124.22 4.29 o -3 0 1 11437.90 11863.92 297.62 o -1 0 1 181.33 150.91 5.12 o 1 0 1 234.49 234.02 6.38 o 3 0 1 7405.49 7658.25 260.94 o 5 0 1 22.96 13.82 1.24 o 7 0 1 106.71 71.62 3.39 o 9 0 1 1442.21 1421.51 29.17 o 11 0 1 343.39 385.27 10.42 o 13 0 1 119.48 121.18 3.75 o -15 1 1 44.01 36.88 1.89 o -14 1 1 209.52 200.24 4.42 o -13 1 1 461.26 460.31 8.42 o -12 1 1 44.04 50.66 1.72 o -11 1 1 6.61 9.48 1.08 o -10 1 1 1649.10 1780.91 28.12 o -9 1 1 17.81 16.47 1.30 o -8 1 1 635.49 620.42 20.59 o -7 1 1 333.66 302.08 9.56 o -6 1 1 1012.16 874.94 16.42 o -5 1 1 6.52 15.90 0.89 o -4 1 1 5675.00 5807.30 106.38 o -3 1 1 671.30 600.22 18.58 o -2 1 1 290.57 264.98 5.03 o -1 1 1 417.38 353.47 6.38 o 0 1 1 282.12 287.53 11.72 o 1 1 1 4006.82 4107.30 147.02 o 2 1 1 7967.08 8147.16 203.23 o 3 1 1 2635.02 2584.04 47.15 o 4 1 1 5.98 9.27 0.69 o 5 1 1 2846.43 2736.27 43.42 o 6 1 1 2047.72 1899.98 34.02 o 7 1 1 18.46 13.57 1.98 o 8 1 1 8.07 5.61 1.01 o 9 1 1 23.25 18.36 1.28 o 10 1 1 97.72 97.91 3.73 o 11 1 1 147.69 152.50 3.06 o 12 1 1 224.46 238.32 6.76 o 13 1 1 178.02 185.56 3.70 o 14 1 1 102.12 98.03 2.38 o -14 2 1 108.75 110.43 2.60 o -13 2 1 118.39 114.75 3.47 o -12 2 1 84.52 89.80 2.22 o -11 2 1 279.83 297.10 6.85 o -10 2 1 1070.86 1141.87 28.82 o -9 2 1 1.34 1.52 0.55 o -8 2 1 49.26 48.97 2.46 o -7 2 1 37.82 31.37 1.39 o -6 2 1 1091.73 1040.78 26.98 o -5 2 1 59.56 47.51 1.80 o -4 2 1 2760.57 2426.75 42.24 o -3 2 1 14.53 20.12 1.74 o -2 2 1 483.72 478.30 10.18 o -1 2 1 1197.21 1162.73 58.86 o 0 2 1 4974.73 5085.82 96.33 o 1 2 1 15.47 19.55 1.64 o 2 2 1 5751.41 5791.28 207.86 o 3 2 1 2564.11 2526.72 63.21 o 4 2 1 214.08 207.29 3.87 o 5 2 1 120.62 102.32 3.20 o 6 2 1 4851.88 4436.21 168.08 o 7 2 1 1086.99 1048.46 22.34 o 8 2 1 328.66 303.95 6.07 o 9 2 1 265.88 258.27 5.35 o 10 2 1 595.28 593.90 11.13 o 11 2 1 69.72 73.65 1.67 o 12 2 1 852.79 903.80 13.24 o 13 2 1 479.37 468.62 12.06 o 14 2 1 28.60 26.03 1.58 o -13 3 1 168.98 175.76 3.95 o -12 3 1 195.30 196.71 3.53 o -11 3 1 454.64 462.10 10.72 o -10 3 1 590.00 594.30 15.50 o -9 3 1 231.08 230.20 4.30 o -8 3 1 851.28 816.46 13.40 o -7 3 1 1381.18 1342.16 24.08 o -6 3 1 1877.33 1861.73 29.34 o -5 3 1 37.07 53.61 2.81 o -4 3 1 379.09 379.24 8.38 o -3 3 1 774.69 702.68 38.39 o -2 3 1 1940.96 1822.95 34.98 o -1 3 1 210.93 199.28 3.64 o 0 3 1 236.59 222.10 4.52 o 1 3 1 134.37 127.35 2.98 o 2 3 1 121.12 114.29 3.40 o 3 3 1 775.34 793.46 29.17 o 4 3 1 1068.47 1015.97 20.73 o 5 3 1 400.97 360.49 6.13 o 6 3 1 1.47 3.49 0.66 o 7 3 1 776.98 780.94 11.64 o 8 3 1 8.14 9.55 0.92 o 9 3 1 2.24 4.11 1.76 o 10 3 1 1065.19 1108.94 23.17 o 11 3 1 21.30 23.32 1.00 o 12 3 1 5.13 4.52 0.73 o 13 3 1 49.22 44.82 2.59 o -12 4 1 17.87 20.67 0.96 o -11 4 1 16.38 16.66 1.01 o -10 4 1 249.28 244.73 4.90 o -9 4 1 135.83 149.60 10.12 o -8 4 1 187.31 199.80 3.42 o -7 4 1 289.44 295.44 5.28 o -6 4 1 541.93 516.59 8.70 o -5 4 1 26.01 29.80 1.09 o -4 4 1 26.21 23.75 0.91 o -3 4 1 331.15 307.70 4.85 o -2 4 1 5.66 3.13 0.45 o -1 4 1 377.81 403.04 6.55 o 0 4 1 141.13 124.22 2.24 o 1 4 1 304.06 302.28 5.94 o 2 4 1 46.56 37.81 1.08 o 3 4 1 30.37 29.28 0.97 o 4 4 1 24.36 25.89 1.66 o 5 4 1 264.85 268.89 4.80 o 6 4 1 8.64 6.81 0.82 o 7 4 1 9.18 8.97 0.88 o 8 4 1 102.17 103.45 2.26 o 9 4 1 86.74 85.63 2.30 o 10 4 1 7.26 7.98 1.05 o 11 4 1 151.43 159.78 3.29 o 12 4 1 100.53 94.90 2.68 o -10 5 1 2.88 3.75 0.68 o -9 5 1 105.46 95.79 2.58 o -8 5 1 6.50 7.31 0.65 o -7 5 1 202.60 207.34 4.96 o -6 5 1 6.50 6.66 0.80 o -5 5 1 1196.41 1229.85 17.85 o -4 5 1 234.80 245.60 4.02 o -3 5 1 55.89 61.62 2.18 o -2 5 1 257.71 243.11 4.04 o -1 5 1 26.35 30.04 1.04 o 0 5 1 140.68 124.16 2.69 o 1 5 1 1412.51 1421.28 25.01 o 2 5 1 54.23 46.43 1.21 o 3 5 1 110.45 104.60 2.03 o 4 5 1 118.12 122.08 3.08 o 5 5 1 115.35 120.88 3.65 o 6 5 1 40.80 41.82 1.45 o 7 5 1 703.20 689.26 12.55 o 8 5 1 74.98 77.33 3.02 o 9 5 1 27.73 24.37 1.20 o 10 5 1 40.18 38.80 3.03 o -8 6 1 302.78 306.66 7.77 o -7 6 1 216.53 204.18 5.43 o -6 6 1 97.93 99.97 2.50 o -5 6 1 20.18 21.18 0.89 o -4 6 1 102.00 101.27 2.02 o -3 6 1 33.44 35.97 1.09 o -2 6 1 308.65 313.68 5.86 o -1 6 1 85.24 83.77 1.93 o 0 6 1 3.41 3.97 0.51 o 1 6 1 95.54 100.39 2.20 o 2 6 1 180.10 178.11 3.51 o 3 6 1 109.78 108.19 2.32 o 4 6 1 36.52 34.20 2.15 o 5 6 1 100.85 96.95 2.38 o 6 6 1 248.88 238.05 6.29 o 7 6 1 57.83 54.63 1.51 o 8 6 1 49.79 46.00 1.47 o -3 7 1 705.83 704.23 24.62 o -2 7 1 180.34 176.84 4.63 o -1 7 1 171.09 176.94 5.14 o 0 7 1 28.37 31.71 1.20 o 1 7 1 788.28 797.29 19.73 o 2 7 1 100.57 98.81 2.78 o -14 0 2 71.89 68.96 2.23 o -12 0 2 222.44 231.84 6.54 o -10 0 2 1639.86 1753.66 43.66 o -8 0 2 377.68 348.67 13.25 o -6 0 2 81.81 69.73 3.52 o -4 0 2 2616.71 1974.51 49.40 o -2 0 2 4102.40 3667.10 132.41 o 0 0 2 3155.48 3262.10 114.07 o 4 0 2 7966.09 8184.63 207.00 o 6 0 2 4047.65 4202.72 268.78 o 8 0 2 2934.40 2866.74 57.82 o 10 0 2 5.65 3.74 2.58 o 12 0 2 748.95 813.93 29.54 o 14 0 2 505.02 496.94 17.94 o -15 1 2 25.82 26.93 1.11 o -14 1 2 7.28 9.55 0.68 o -13 1 2 542.28 542.35 9.86 o -12 1 2 54.81 65.33 2.03 o -11 1 2 4.68 7.14 1.33 o -10 1 2 436.73 470.16 9.58 o -9 1 2 100.73 100.32 2.57 o -8 1 2 1534.46 1500.90 37.89 o -7 1 2 4245.19 4285.72 74.73 o -6 1 2 1661.92 1646.63 33.18 o -5 1 2 249.19 201.42 4.44 o -4 1 2 1697.94 1531.92 27.34 o -3 1 2 7007.84 6647.22 138.45 o -2 1 2 1309.73 1156.30 21.42 o -1 1 2 3675.06 3552.55 63.79 o 0 1 2 8162.10 8035.03 284.91 o 1 1 2 1889.76 1998.99 72.42 o 2 1 2 12179.47 13304.50 469.90 o 3 1 2 2820.47 2790.08 50.39 o 4 1 2 240.59 220.31 4.71 o 5 1 2 749.24 682.59 12.67 o 6 1 2 84.89 75.90 2.41 o 7 1 2 518.55 565.67 10.72 o 8 1 2 140.98 158.09 4.26 o 9 1 2 148.16 144.48 3.33 o 10 1 2 84.10 79.33 1.97 o 11 1 2 201.08 202.25 3.83 o 12 1 2 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167.42 163.37 3.12 o 3 4 2 22.95 25.53 1.91 o 4 4 2 709.20 680.17 17.06 o 5 4 2 1621.61 1619.57 25.64 o 6 4 2 291.24 288.57 5.76 o 7 4 2 7.10 7.12 0.90 o 8 4 2 0.47 2.99 0.64 o 9 4 2 154.39 147.22 3.33 o 10 4 2 113.62 121.12 3.23 o 11 4 2 85.63 93.01 2.21 o 12 4 2 131.81 117.02 3.18 o -10 5 2 267.22 256.75 6.70 o -9 5 2 330.51 332.84 7.25 o -8 5 2 123.63 119.83 2.34 o -7 5 2 138.54 126.53 2.30 o -6 5 2 58.10 60.65 1.54 o -5 5 2 1464.28 1521.06 21.95 o -4 5 2 919.49 926.85 13.61 o -3 5 2 694.07 712.54 10.60 o -2 5 2 562.48 551.19 8.32 o -1 5 2 349.77 376.22 6.31 o 0 5 2 1540.36 1541.43 27.07 o 1 5 2 831.38 824.31 14.73 o 2 5 2 3.15 4.48 0.66 o 3 5 2 149.08 138.78 2.72 o 4 5 2 1413.29 1483.13 26.75 o 5 5 2 154.66 160.49 3.48 o 6 5 2 26.42 30.41 1.24 o 7 5 2 266.84 263.42 6.06 o 8 5 2 7.90 8.82 1.04 o 9 5 2 33.85 35.74 1.43 o 10 5 2 738.77 749.88 18.65 o -8 6 2 8.89 8.59 0.66 o -7 6 2 35.99 35.42 1.09 o -6 6 2 173.80 163.74 3.32 o -5 6 2 79.71 80.99 1.98 o -4 6 2 13.49 13.62 0.68 o -3 6 2 644.87 643.98 10.32 o -2 6 2 104.53 107.86 2.09 o -1 6 2 20.61 18.60 0.80 o 0 6 2 0.35 3.03 0.80 o 1 6 2 209.60 215.16 4.17 o 2 6 2 102.29 91.74 2.04 o 3 6 2 698.27 650.91 13.42 o 4 6 2 22.17 20.80 1.55 o 5 6 2 52.64 52.28 2.02 o 6 6 2 84.20 78.05 2.02 o 7 6 2 141.73 130.09 2.93 o -2 7 2 258.94 261.05 12.69 o -1 7 2 16.09 14.69 1.32 o 0 7 2 316.50 344.22 15.01 o 1 7 2 182.22 191.39 4.94 o 2 7 2 66.40 72.85 3.79 o -15 0 3 0.00 0.38 0.63 o -13 0 3 21.44 20.66 1.27 o -11 0 3 1305.69 1402.12 35.05 o -9 0 3 3621.57 3545.21 71.14 o -7 0 3 2.12 1.64 1.64 o -5 0 3 3218.12 3146.17 114.09 o -3 0 3 1134.03 1029.90 26.18 o -1 0 3 6.02 6.12 0.54 o 1 0 3 2046.67 1903.76 70.22 o 3 0 3 4411.30 4237.49 159.24 o 5 0 3 5259.17 5340.80 109.55 o 7 0 3 77.84 55.41 2.30 o 9 0 3 92.33 97.48 3.00 o 11 0 3 751.38 737.76 19.02 o 13 0 3 94.14 114.11 5.94 o -15 1 3 43.50 45.48 1.43 o -14 1 3 362.65 389.92 8.17 o -13 1 3 17.63 19.80 0.96 o -12 1 3 398.79 443.51 8.21 o -11 1 3 443.99 490.12 10.64 o -10 1 3 1.38 1.83 0.70 o -9 1 3 156.38 159.21 3.55 o -8 1 3 882.26 824.64 14.83 o -7 1 3 74.60 76.62 2.10 o -6 1 3 1579.77 1552.64 32.53 o -5 1 3 1275.51 1144.27 28.51 o -4 1 3 454.33 399.83 7.85 o -2 1 3 4323.44 3980.22 102.81 o -1 1 3 1584.00 1481.88 26.85 o 0 1 3 6.84 5.76 0.55 o 1 1 3 2098.46 2165.00 59.99 o 2 1 3 80.83 109.97 2.63 o 3 1 3 186.00 202.37 5.77 o 4 1 3 1382.56 1264.24 22.56 o 5 1 3 22.38 36.09 1.60 o 6 1 3 297.93 302.52 7.78 o 7 1 3 3.62 4.60 0.95 o 8 1 3 747.97 756.44 13.32 o 9 1 3 116.05 130.18 2.85 o 10 1 3 139.23 143.42 2.76 o 11 1 3 35.68 33.55 1.40 o 12 1 3 188.54 186.20 4.50 o 13 1 3 26.21 24.90 1.47 o 14 1 3 1.33 1.13 0.76 o -14 2 3 18.97 19.00 1.16 o -13 2 3 272.17 267.67 5.82 o -12 2 3 24.88 24.86 1.46 o -11 2 3 43.08 47.14 1.87 o -10 2 3 6.29 6.53 1.63 o -9 2 3 384.79 375.01 7.26 o -8 2 3 890.57 910.11 13.34 o -7 2 3 466.77 457.18 6.94 o -6 2 3 227.35 258.37 4.13 o -5 2 3 13.21 8.92 1.22 o -4 2 3 5416.86 5607.10 104.07 o -3 2 3 650.75 616.23 10.29 o -2 2 3 155.31 191.88 4.77 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