#------------------------------------------------------------------------------ #$Date: 2021-06-16 07:40:34 +0300 (Wed, 16 Jun 2021) $ #$Revision: 266481 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/38/2243854.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_2243854 _cell_angle_alpha 90.000 _cell_angle_beta 103.478 _cell_angle_gamma 90.000 _cell_length_a 13.3368 _cell_length_b 6.8727 _cell_length_c 13.6015 _exptl_crystal_F_000 700.00 _reflns_d_resolution_high 0.8002 _cod_data_source_file dj2027Isup4.hkl _cod_data_source_block I _shelx_title ' w_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.13 _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 14366.93 14348.76 183.01 o 4 0 0 28267.91 27980.46 210.60 o 5 0 0 98.79 98.38 15.29 o 6 0 0 10142.51 10340.67 157.77 o 7 0 0 844.66 844.33 50.06 o 8 0 0 4048.65 3926.65 160.23 o 9 0 0 1184.29 1274.29 97.94 o 10 0 0 1970.42 2214.28 96.33 o 11 0 0 1114.63 1179.45 74.78 o 12 0 0 4094.20 3960.14 143.46 o 13 0 0 221.14 284.60 48.29 o 14 0 0 861.08 1052.93 116.16 o 15 0 0 10.55 37.12 31.85 o 16 0 0 410.07 483.43 87.00 o 1 1 0 4861.69 4863.68 98.96 o 2 1 0 1744.48 1694.33 68.21 o 3 1 0 6088.06 6052.62 56.21 o 4 1 0 409.98 380.35 17.82 o 5 1 0 8542.92 8293.64 147.74 o 6 1 0 581.72 746.99 28.82 o 7 1 0 5375.88 5232.32 92.29 o 8 1 0 224.42 211.14 18.67 o 9 1 0 2880.39 2986.42 85.87 o 10 1 0 32.68 29.26 11.80 o 11 1 0 695.18 737.82 40.98 o 12 1 0 3.43 1.81 10.00 o 13 1 0 1870.93 1817.90 79.95 o 14 1 0 456.61 398.53 51.66 o 15 1 0 469.65 427.49 55.40 o 16 1 0 132.73 165.31 36.56 o 0 2 0 23084.71 22087.11 371.00 o 1 2 0 10988.01 10844.46 90.90 o 2 2 0 561.33 539.88 18.48 o 3 2 0 137.59 261.97 168.56 o 4 2 0 9756.18 9735.57 234.68 o 5 2 0 533.61 536.58 19.69 o 6 2 0 1478.22 1365.63 36.41 o 7 2 0 2170.39 2218.67 52.76 o 8 2 0 2164.29 2134.32 53.17 o 9 2 0 881.80 830.32 36.27 o 10 2 0 182.08 178.12 20.50 o 11 2 0 1215.72 1168.56 66.89 o 12 2 0 1293.63 1328.74 75.65 o 13 2 0 796.29 879.38 69.42 o 14 2 0 262.43 326.44 44.74 o 15 2 0 323.69 371.44 83.80 o 1 3 0 574.94 582.41 23.94 o 2 3 0 45.47 57.74 8.46 o 3 3 0 1404.81 1412.19 57.76 o 4 3 0 17.30 15.61 5.75 o 5 3 0 636.90 633.26 71.19 o 6 3 0 10.84 12.94 7.22 o 7 3 0 1351.25 1386.19 92.42 o 8 3 0 21.49 37.43 12.12 o 9 3 0 1569.33 1475.12 39.25 o 10 3 0 47.54 40.60 9.55 o 11 3 0 718.77 639.11 32.31 o 12 3 0 517.38 512.85 47.39 o 13 3 0 528.03 688.01 110.04 o 14 3 0 68.44 15.98 34.49 o 15 3 0 204.21 252.53 72.66 o 0 4 0 2655.25 2446.41 81.24 o 1 4 0 604.78 575.60 29.06 o 2 4 0 267.47 274.04 19.23 o 3 4 0 164.38 169.37 14.73 o 4 4 0 1433.21 1456.83 37.30 o 5 4 0 126.01 121.47 9.85 o 6 4 0 219.27 211.20 11.85 o 7 4 0 60.27 51.85 5.94 o 8 4 0 1775.37 1599.85 51.85 o 9 4 0 119.67 84.98 19.96 o 10 4 0 13.37 14.65 7.68 o 11 4 0 81.01 84.98 15.38 o 12 4 0 116.81 114.60 49.85 o 13 4 0 2.16 8.87 35.65 o 14 4 0 23.24 41.23 36.61 o 1 5 0 904.32 851.51 38.24 o 2 5 0 20.14 11.71 8.62 o 3 5 0 83.97 80.82 12.37 o 4 5 0 141.34 144.62 14.43 o 5 5 0 781.26 773.01 27.75 o 6 5 0 0.22 -1.07 5.37 o 7 5 0 152.44 210.90 57.36 o 8 5 0 242.94 228.04 63.73 o 9 5 0 11.30 83.12 37.89 o 10 5 0 5.21 -2.52 29.36 o 11 5 0 200.51 365.97 86.01 o 12 5 0 83.22 131.21 55.09 o 13 5 0 1.66 35.00 35.57 o 0 6 0 1413.44 1402.53 76.38 o 1 6 0 1.18 17.32 11.11 o 2 6 0 1647.93 1659.79 68.60 o 3 6 0 318.00 357.58 26.43 o 4 6 0 2.76 6.11 8.11 o 5 6 0 0.34 -0.24 6.28 o 6 6 0 464.36 296.48 68.86 o 7 6 0 258.90 260.86 66.57 o 8 6 0 282.07 329.16 75.89 o 9 6 0 6.44 51.55 33.01 o 10 6 0 327.93 382.94 91.00 o 11 6 0 57.88 27.43 39.28 o 1 7 0 90.53 105.00 17.77 o 2 7 0 815.42 779.84 64.08 o 3 7 0 914.74 938.39 112.22 o 4 7 0 20.06 29.82 23.66 o 5 7 0 577.81 716.83 106.50 o 6 7 0 77.64 3.26 26.89 o 7 7 0 831.07 881.20 130.93 o 8 7 0 128.99 236.74 72.52 o 9 7 0 261.90 370.90 93.18 o 0 8 0 511.77 668.91 93.32 o 1 8 0 95.34 71.19 23.59 o 2 8 0 861.86 1099.78 124.44 o 3 8 0 0.08 -31.65 31.65 o 4 8 0 376.50 367.64 78.67 o 5 8 0 4.77 -36.27 36.27 o -16 1 1 22.87 40.54 31.41 o -15 1 1 5.00 17.62 22.59 o -14 1 1 194.95 204.29 55.83 o -13 1 1 20.92 19.20 12.07 o -12 1 1 815.51 817.19 51.51 o -11 1 1 153.06 174.66 21.27 o -10 1 1 3.51 2.95 9.33 o -9 1 1 3.87 -6.01 10.07 o -8 1 1 333.53 343.69 23.99 o -7 1 1 21.97 24.17 9.00 o -6 1 1 67.70 93.71 12.60 o -5 1 1 1649.52 1656.74 44.25 o -4 1 1 254.39 238.73 28.01 o -3 1 1 1108.77 1148.84 28.57 o -2 1 1 1773.84 1971.62 43.12 o -1 1 1 989.76 880.74 27.79 o 0 1 1 324.59 303.01 15.06 o 1 1 1 5090.75 5051.82 111.63 o 2 1 1 22.17 23.95 13.12 o 3 1 1 224.34 240.38 11.43 o 4 1 1 41.02 39.94 6.47 o 5 1 1 116.64 92.06 11.04 o 6 1 1 65.43 90.57 16.04 o 7 1 1 4161.03 4518.68 157.22 o 8 1 1 324.79 310.19 22.64 o 9 1 1 1449.73 1457.43 51.45 o 10 1 1 2206.38 2264.74 80.69 o 11 1 1 38.17 41.23 13.85 o 12 1 1 108.78 95.31 20.88 o 13 1 1 55.48 47.00 21.72 o 14 1 1 66.05 81.11 24.25 o 15 1 1 71.11 55.69 22.96 o -15 2 1 213.36 209.33 75.30 o -14 2 1 7.53 21.35 30.95 o -13 2 1 468.39 545.31 55.84 o -12 2 1 65.83 50.00 13.82 o -11 2 1 317.60 277.47 69.50 o -10 2 1 811.14 796.78 96.31 o -9 2 1 2206.27 2204.60 60.62 o -8 2 1 3.61 5.37 6.15 o -7 2 1 6085.05 6263.18 145.70 o -6 2 1 3.34 6.48 5.99 o -5 2 1 463.52 406.59 20.02 o -4 2 1 310.95 276.78 17.33 o -3 2 1 152.75 138.19 12.51 o -2 2 1 1078.50 1142.04 40.24 o -1 2 1 1978.54 1913.61 37.38 o 0 2 1 8640.25 8712.01 127.15 o 1 2 1 60.53 99.01 13.84 o 2 2 1 274.90 290.02 36.93 o 3 2 1 533.26 398.56 47.38 o 4 2 1 1535.30 1562.33 96.04 o 5 2 1 3057.98 3012.74 70.28 o 6 2 1 545.37 530.09 20.47 o 7 2 1 1295.94 1187.90 34.30 o 8 2 1 9.10 14.76 6.60 o 9 2 1 898.22 878.36 53.35 o 10 2 1 176.36 166.93 19.85 o 11 2 1 977.28 921.32 58.33 o 12 2 1 228.53 233.90 32.47 o 13 2 1 437.85 510.22 53.77 o 14 2 1 3.24 -18.36 18.36 o 15 2 1 193.69 165.98 53.28 o -15 3 1 236.43 465.69 96.35 o -14 3 1 756.52 841.61 123.33 o -13 3 1 174.59 209.43 64.98 o -12 3 1 492.33 686.17 103.64 o -11 3 1 33.97 23.08 8.88 o -10 3 1 489.68 468.96 29.15 o -9 3 1 25.42 47.04 10.16 o -8 3 1 3740.75 3512.70 76.75 o -7 3 1 421.91 438.21 23.50 o -6 3 1 4072.16 3837.83 99.17 o -5 3 1 634.20 667.02 34.72 o -4 3 1 9150.21 9627.59 163.87 o -3 3 1 166.34 214.35 15.25 o -2 3 1 6993.37 7183.70 86.30 o -1 3 1 2772.19 2960.12 64.28 o 0 3 1 3916.48 3585.91 59.65 o 1 3 1 759.31 767.69 28.46 o 2 3 1 591.23 532.15 28.05 o 3 3 1 17.21 12.25 3.43 o 4 3 1 1581.12 1487.94 104.77 o 5 3 1 209.84 243.04 45.99 o 6 3 1 5393.06 5788.12 228.67 o 7 3 1 157.44 163.12 25.17 o 8 3 1 903.17 901.85 40.83 o 9 3 1 6.72 6.13 7.95 o 10 3 1 801.49 819.15 90.71 o 11 3 1 14.79 5.72 6.74 o 12 3 1 240.21 282.51 33.66 o 13 3 1 238.81 182.67 63.22 o 14 3 1 329.18 272.88 73.79 o -14 4 1 165.06 223.17 64.02 o -13 4 1 1901.93 2259.61 205.71 o -12 4 1 226.35 295.15 76.26 o -11 4 1 1442.84 1537.52 71.34 o -10 4 1 174.70 148.60 22.15 o -9 4 1 2344.87 2163.15 77.27 o -8 4 1 49.74 46.13 12.27 o -7 4 1 5663.88 5394.84 209.21 o -6 4 1 56.16 54.33 8.74 o -5 4 1 1240.91 1259.41 38.13 o -4 4 1 296.27 240.61 18.13 o -3 4 1 293.64 254.83 18.82 o -2 4 1 86.45 111.46 13.48 o -1 4 1 7493.30 7530.19 117.70 o 0 4 1 1552.80 1466.36 44.34 o 1 4 1 298.80 270.50 19.24 o 2 4 1 2.68 6.01 6.56 o 3 4 1 1411.34 1400.90 36.34 o 4 4 1 18.95 18.50 6.84 o 5 4 1 1081.57 1033.92 71.95 o 6 4 1 224.26 278.97 40.33 o 7 4 1 308.57 264.35 61.04 o 8 4 1 108.87 140.33 47.38 o 9 4 1 557.41 467.34 82.69 o 10 4 1 317.87 398.39 81.11 o 11 4 1 221.02 377.39 80.99 o 12 4 1 60.41 85.30 47.55 o 13 4 1 829.34 964.40 137.36 o 14 4 1 81.35 96.47 55.12 o -13 5 1 15.58 82.98 42.57 o -12 5 1 974.17 1118.23 147.90 o -11 5 1 1.99 7.34 29.25 o -10 5 1 1335.84 1390.71 153.14 o -9 5 1 814.45 753.08 45.71 o -8 5 1 194.33 237.21 18.75 o -7 5 1 534.97 463.82 113.03 o -6 5 1 1101.71 1056.81 37.53 o -5 5 1 436.50 380.48 23.45 o -4 5 1 2356.21 2452.81 62.01 o -3 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120.74 13.68 o -5 3 2 53.07 29.38 10.04 o -4 3 2 2539.37 2738.21 56.18 o -3 3 2 818.53 806.08 30.88 o -2 3 2 210.79 265.90 18.06 o -1 3 2 590.57 457.02 23.04 o 0 3 2 3784.66 3944.48 62.94 o 1 3 2 363.78 368.89 18.10 o 2 3 2 1.92 0.09 3.71 o 3 3 2 2.58 2.01 16.46 o 4 3 2 142.00 187.21 38.68 o 5 3 2 1474.60 1387.02 109.67 o 6 3 2 350.35 447.70 65.72 o 7 3 2 29.72 -17.77 17.77 o 8 3 2 83.75 16.66 21.23 o 9 3 2 1188.24 1083.90 43.02 o 10 3 2 7.78 12.68 8.98 o 11 3 2 380.76 363.81 39.97 o 12 3 2 8.72 -11.17 35.93 o 13 3 2 398.25 483.26 95.87 o 14 3 2 9.34 -35.17 37.49 o -14 4 2 3.03 129.99 64.24 o -13 4 2 0.56 -18.39 33.41 o -12 4 2 2.73 5.52 9.63 o -11 4 2 131.62 148.79 41.81 o -10 4 2 20.29 18.11 6.95 o -9 4 2 9.69 4.93 7.59 o -8 4 2 175.03 207.75 52.34 o -7 4 2 303.06 270.79 42.43 o -6 4 2 868.04 931.98 49.10 o -5 4 2 0.46 4.63 6.49 o -4 4 2 499.61 479.11 27.99 o -3 4 2 433.78 509.07 29.64 o -2 4 2 103.81 139.54 24.44 o -1 4 2 766.83 781.53 36.17 o 0 4 2 1099.38 1176.87 40.01 o 1 4 2 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