#------------------------------------------------------------------------------ #$Date: 2022-09-01 05:09:25 +0300 (Thu, 01 Sep 2022) $ #$Revision: 277533 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/41/2244154.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_2244154 _cell_angle_alpha 90.000 _cell_angle_beta 103.122 _cell_angle_gamma 90.000 _cell_length_a 15.3747 _cell_length_b 4.6699 _cell_length_c 23.0423 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.8004 _cod_data_source_file wm5656Isup5.hkl _cod_data_source_block I _shelx_title ' JTM1239_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.66 _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 2 0 0 14443.68 7515.23 261.12 o 6 0 0 18.63 17.84 1.24 o 8 0 0 947.09 983.40 21.33 o 10 0 0 124.36 106.01 2.94 o 12 0 0 8.52 10.60 1.19 o 14 0 0 140.71 142.42 3.75 o 16 0 0 281.73 309.88 8.56 o 18 0 0 19.94 17.57 1.09 o 1 1 0 6596.66 5428.08 188.85 o 3 1 0 178.15 143.53 3.16 o 5 1 0 10524.51 12590.88 438.52 o 7 1 0 95.04 82.11 2.01 o 9 1 0 1632.10 1633.03 25.99 o 11 1 0 313.39 323.21 5.20 o 13 1 0 162.24 164.36 2.99 o 15 1 0 319.87 314.42 6.21 o 17 1 0 19.79 25.11 2.02 o 0 2 0 2751.51 2895.37 71.95 o 2 2 0 70.14 74.44 1.47 o 4 2 0 2568.42 2767.33 43.37 o 6 2 0 19.16 11.35 1.21 o 8 2 0 84.19 99.17 2.35 o 10 2 0 73.21 71.72 1.72 o 12 2 0 15.54 12.04 1.07 o 14 2 0 1.70 0.91 0.83 o 16 2 0 12.94 9.43 0.95 o 1 3 0 9.47 11.00 0.94 o 3 3 0 0.12 -0.40 0.51 o 5 3 0 299.98 343.61 5.98 o 7 3 0 115.93 126.21 2.68 o 9 3 0 25.31 28.73 1.23 o 11 3 0 237.63 243.66 4.14 o 13 3 0 24.28 22.90 1.49 o 0 4 0 60.04 63.16 2.64 o 2 4 0 331.64 347.99 5.63 o 4 4 0 34.17 37.30 1.61 o 6 4 0 33.12 36.46 1.60 o 8 4 0 186.89 186.44 5.35 o 10 4 0 135.49 134.46 3.45 o 12 4 0 55.90 47.71 2.49 o 1 5 0 156.13 153.05 2.70 o 3 5 0 690.15 709.68 11.61 o 5 5 0 16.38 18.17 0.78 o 7 5 0 228.07 214.09 3.73 o 9 5 0 0.19 1.24 0.52 o -17 1 1 207.38 215.66 4.93 o -15 1 1 64.85 72.05 2.19 o -13 1 1 1837.63 1899.20 27.74 o -11 1 1 22.56 21.02 1.00 o -9 1 1 594.48 655.61 10.80 o -7 1 1 3205.42 3230.84 90.86 o -5 1 1 3841.39 4448.64 110.11 o -3 1 1 7089.34 7152.56 249.29 o -1 1 1 14009.53 11303.79 393.36 o 1 1 1 8554.22 6251.30 217.52 o 3 1 1 5535.41 4735.48 116.92 o 5 1 1 89.85 48.52 2.24 o 7 1 1 659.79 703.61 14.74 o 9 1 1 291.65 283.42 4.63 o 11 1 1 845.00 849.06 17.48 o 13 1 1 4.04 5.10 0.58 o 15 1 1 4.40 8.03 0.93 o 17 1 1 11.46 9.57 0.81 o -16 2 1 17.72 12.76 1.06 o -14 2 1 175.89 166.81 4.32 o -12 2 1 5.65 4.50 0.66 o -10 2 1 5.15 5.27 1.00 o -8 2 1 466.19 449.06 7.94 o -6 2 1 166.91 142.84 3.62 o -4 2 1 94.07 102.44 2.35 o -2 2 1 892.88 852.40 13.71 o 0 2 1 384.73 357.51 6.73 o 2 2 1 693.48 674.12 10.76 o 4 2 1 1731.89 1807.58 28.48 o 6 2 1 1467.69 1493.61 42.76 o 8 2 1 208.29 221.65 3.75 o 10 2 1 120.31 116.05 2.90 o 12 2 1 43.02 39.88 1.64 o 14 2 1 5.55 3.48 0.66 o 16 2 1 2.44 2.26 0.55 o -13 3 1 58.80 53.64 1.90 o -11 3 1 41.08 37.62 1.43 o -9 3 1 175.70 177.99 3.16 o -7 3 1 126.71 110.13 2.67 o -5 3 1 25.95 21.85 1.19 o -3 3 1 393.86 378.49 7.28 o -1 3 1 12.34 21.55 1.32 o 1 3 1 689.56 737.02 11.92 o 3 3 1 1196.85 1253.21 20.10 o 5 3 1 218.78 222.65 4.12 o 7 3 1 52.53 60.12 1.71 o 9 3 1 19.99 24.50 1.23 o 11 3 1 21.70 24.91 1.19 o 13 3 1 161.70 159.60 3.92 o -12 4 1 14.42 19.27 1.66 o -10 4 1 149.73 144.31 5.40 o -8 4 1 21.70 20.28 1.62 o -6 4 1 32.99 36.71 1.38 o -4 4 1 138.02 139.51 3.22 o -2 4 1 20.32 19.45 0.99 o 0 4 1 143.08 158.90 2.91 o 2 4 1 0.16 0.29 0.64 o 4 4 1 14.85 17.61 1.08 o 6 4 1 390.20 427.26 8.22 o 8 4 1 186.92 201.67 5.42 o 10 4 1 85.91 81.41 4.50 o -9 5 1 4.47 3.15 1.29 o -7 5 1 16.10 13.84 1.33 o -5 5 1 51.44 51.03 1.27 o -3 5 1 275.01 291.82 5.12 o -1 5 1 69.26 70.08 1.49 o 1 5 1 34.46 39.72 1.06 o 3 5 1 200.86 201.06 3.67 o 5 5 1 87.95 88.18 1.85 o 7 5 1 14.19 11.45 0.76 o 9 5 1 152.74 153.82 5.88 o -18 0 2 28.25 31.34 1.36 o -16 0 2 159.10 160.12 4.95 o -14 0 2 1454.66 1502.72 38.23 o -12 0 2 2855.16 2961.53 60.55 o -10 0 2 77.43 94.88 2.71 o -8 0 2 699.22 753.63 15.48 o -6 0 2 166.07 125.98 3.42 o -4 0 2 18864.39 12492.92 434.08 o -2 0 2 4100.56 3762.61 130.75 o 0 0 2 0.04 1.40 0.15 o 2 0 2 247.39 227.27 11.03 o 4 0 2 3944.49 4072.86 141.98 o 6 0 2 10880.34 13929.61 522.98 o 8 0 2 5476.57 5884.56 224.57 o 10 0 2 950.14 958.51 20.07 o 12 0 2 111.64 118.57 3.90 o 14 0 2 966.36 982.10 20.68 o 16 0 2 2.14 0.38 0.98 o 18 0 2 78.93 69.52 3.02 o -17 1 2 117.02 126.90 3.18 o -15 1 2 267.03 306.45 7.12 o -13 1 2 734.53 776.93 12.83 o -11 1 2 532.57 566.04 8.64 o -9 1 2 67.02 62.85 1.65 o -7 1 2 56.53 77.02 2.13 o -5 1 2 1545.16 1641.17 41.11 o -3 1 2 5.75 4.60 0.41 o -1 1 2 5446.53 5011.00 123.50 o 1 1 2 168.93 141.88 3.22 o 3 1 2 1.40 0.52 0.19 o 5 1 2 212.36 242.73 6.68 o 7 1 2 1363.86 1403.57 28.81 o 9 1 2 270.89 261.96 4.36 o 11 1 2 390.36 356.96 5.72 o 13 1 2 171.88 151.65 2.81 o 15 1 2 218.04 205.00 3.83 o 17 1 2 0.73 0.25 0.38 o -16 2 2 1.60 -0.08 0.55 o -14 2 2 24.19 36.67 2.01 o -12 2 2 0.13 0.30 0.58 o -10 2 2 50.01 49.68 1.38 o -8 2 2 104.87 94.49 1.94 o -6 2 2 30.94 18.48 1.12 o -4 2 2 168.67 175.63 3.11 o -2 2 2 37.57 38.67 1.15 o 0 2 2 474.18 480.60 8.87 o 2 2 2 7005.07 8125.05 126.58 o 4 2 2 123.21 132.45 2.73 o 6 2 2 4824.92 5887.77 285.73 o 8 2 2 482.75 516.18 9.35 o 10 2 2 518.36 538.12 10.12 o 12 2 2 0.28 1.82 1.04 o 14 2 2 761.00 787.99 14.35 o 16 2 2 7.16 5.46 0.84 o -13 3 2 49.58 54.06 2.35 o -11 3 2 18.53 24.01 1.46 o -9 3 2 221.78 252.16 4.21 o -7 3 2 211.57 179.02 3.50 o -5 3 2 571.53 609.14 11.36 o -3 3 2 1.48 0.70 1.06 o -1 3 2 1629.53 1724.31 27.46 o 1 3 2 522.45 534.39 9.07 o 3 3 2 1455.39 1608.32 25.61 o 5 3 2 378.35 362.40 6.28 o 7 3 2 210.05 203.56 3.93 o 9 3 2 128.96 121.90 2.61 o 11 3 2 80.05 83.97 2.52 o 13 3 2 38.06 35.53 1.86 o -12 4 2 38.44 43.49 2.59 o -10 4 2 950.90 991.12 17.87 o -8 4 2 154.02 136.56 3.10 o -6 4 2 39.85 38.82 1.45 o -4 4 2 22.01 31.76 1.12 o -2 4 2 297.68 278.12 4.61 o 0 4 2 201.80 212.85 3.73 o 2 4 2 52.68 44.02 1.42 o 4 4 2 31.68 40.82 1.49 o 6 4 2 9.73 11.32 0.97 o 8 4 2 383.30 416.39 15.87 o 10 4 2 215.16 206.29 5.93 o -9 5 2 107.35 104.48 4.28 o -7 5 2 0.17 0.37 0.39 o -5 5 2 110.99 113.58 2.27 o -3 5 2 0.10 0.50 0.45 o -1 5 2 20.23 21.30 0.80 o 1 5 2 3.97 3.85 0.70 o 3 5 2 140.68 127.38 2.55 o 5 5 2 34.37 33.72 1.01 o 7 5 2 5.40 5.69 0.69 o 9 5 2 14.04 12.03 1.14 o -17 1 3 48.29 44.93 2.58 o -15 1 3 51.54 45.87 1.92 o -13 1 3 676.38 646.61 12.12 o -11 1 3 67.09 60.30 1.46 o -9 1 3 158.25 118.21 5.05 o -7 1 3 5236.35 5986.99 104.51 o -5 1 3 221.52 242.38 15.27 o -3 1 3 184.63 152.66 3.97 o -1 1 3 10686.30 10316.13 869.36 o 1 1 3 68.62 39.51 0.97 o 3 1 3 472.21 516.44 9.34 o 5 1 3 1362.29 1405.35 25.70 o 7 1 3 794.16 895.89 22.67 o 9 1 3 9.83 11.39 1.57 o 11 1 3 135.65 116.91 2.31 o 13 1 3 0.89 -0.35 0.47 o 15 1 3 2.68 1.32 0.44 o 17 1 3 139.72 146.13 4.60 o -16 2 3 9.20 11.94 1.09 o -14 2 3 173.91 190.93 5.84 o -12 2 3 6.96 10.17 0.99 o -10 2 3 652.12 653.70 9.85 o -8 2 3 380.67 357.04 5.61 o -6 2 3 82.67 97.54 2.70 o -4 2 3 92.20 77.26 1.61 o -2 2 3 126.86 113.49 2.86 o 0 2 3 1.97 0.93 1.04 o 2 2 3 65.79 59.42 1.55 o 4 2 3 104.40 87.95 4.53 o 6 2 3 1.32 4.14 1.24 o 8 2 3 1279.82 1258.74 20.17 o 10 2 3 289.72 278.97 5.63 o 12 2 3 3435.19 3851.36 84.44 o 14 2 3 170.19 155.27 3.34 o 16 2 3 217.20 171.77 6.84 o -13 3 3 411.01 412.10 7.75 o -11 3 3 502.79 498.60 7.67 o -9 3 3 0.86 1.39 0.46 o -7 3 3 437.35 435.30 8.66 o -5 3 3 63.58 71.82 1.98 o -3 3 3 42.08 46.66 1.42 o -1 3 3 103.61 120.76 2.38 o 1 3 3 189.01 176.03 3.50 o 3 3 3 182.55 188.26 3.56 o 5 3 3 1634.29 1763.22 28.07 o 7 3 3 390.32 412.32 7.11 o 9 3 3 2415.99 2577.25 56.23 o 11 3 3 287.06 288.95 6.04 o 13 3 3 130.29 128.72 3.95 o -12 4 3 11.53 9.83 1.09 o -10 4 3 0.06 1.18 0.50 o -8 4 3 35.39 43.67 1.72 o -6 4 3 653.58 679.81 14.66 o -4 4 3 1.64 3.41 1.29 o -2 4 3 385.71 402.49 6.38 o 0 4 3 48.03 48.12 1.36 o 2 4 3 207.62 220.03 5.06 o 4 4 3 0.67 2.54 2.09 o 6 4 3 51.04 58.52 1.78 o 8 4 3 58.44 60.50 2.01 o 10 4 3 20.02 16.46 1.19 o -9 5 3 136.46 146.63 5.76 o -7 5 3 49.94 49.95 1.36 o -5 5 3 80.43 83.57 1.80 o -3 5 3 10.54 13.39 0.82 o -1 5 3 24.27 24.07 0.86 o 1 5 3 304.07 295.24 5.18 o 3 5 3 21.24 24.71 0.91 o 5 5 3 378.23 384.04 6.53 o 7 5 3 29.15 26.03 1.02 o -18 0 4 78.17 71.56 2.39 o -16 0 4 126.57 155.33 4.83 o -14 0 4 377.59 382.06 10.68 o -12 0 4 1652.94 1614.01 65.13 o -10 0 4 3264.56 3510.07 87.35 o -8 0 4 388.70 345.93 8.96 o -6 0 4 1293.99 1339.61 33.29 o -4 0 4 2551.66 2503.03 87.39 o -2 0 4 21991.75 13315.26 462.93 o 0 0 4 1323.80 1241.00 56.29 o 2 0 4 70.51 119.11 3.33 o 4 0 4 6171.32 6545.48 228.18 o 6 0 4 137.12 176.41 4.07 o 8 0 4 536.19 633.43 60.41 o 10 0 4 17.97 25.44 1.40 o 12 0 4 66.10 54.25 1.99 o 14 0 4 18.13 28.98 1.41 o 16 0 4 97.29 114.93 2.96 o -17 1 4 7.37 8.94 0.76 o -15 1 4 85.19 82.82 2.23 o -13 1 4 36.63 35.11 1.99 o -11 1 4 66.17 52.17 1.53 o -9 1 4 2706.34 2846.88 50.17 o -7 1 4 1044.57 1153.39 42.50 o -5 1 4 25718.34 25039.62 870.89 o -3 1 4 8296.96 7926.26 367.35 o -1 1 4 48691.21 37408.17 1299.98 o 1 1 4 522.27 530.74 11.04 o 3 1 4 204.93 187.14 3.66 o 5 1 4 134.10 102.54 1.82 o 7 1 4 127.69 117.81 3.58 o 9 1 4 4.87 4.81 0.78 o 11 1 4 860.33 890.23 13.29 o 13 1 4 658.39 611.92 9.34 o 15 1 4 43.00 54.13 1.46 o 17 1 4 28.68 24.44 1.25 o -16 2 4 49.08 41.05 1.79 o -14 2 4 81.94 90.64 4.59 o -12 2 4 474.32 506.52 9.60 o -10 2 4 729.81 709.23 11.67 o -8 2 4 3888.47 4562.22 71.47 o -6 2 4 7934.08 10001.32 201.30 o -4 2 4 1279.44 1296.68 20.56 o -2 2 4 0.59 0.13 0.69 o 0 2 4 108.42 112.71 2.93 o 2 2 4 1811.44 1821.39 32.19 o 4 2 4 22.95 16.49 0.97 o 6 2 4 120.30 113.89 3.05 o 8 2 4 524.15 496.45 8.38 o 10 2 4 1151.96 1207.38 21.77 o 12 2 4 544.42 562.05 14.29 o 14 2 4 219.42 229.98 4.68 o 16 2 4 31.62 27.50 1.76 o -15 3 4 65.34 59.63 2.32 o -13 3 4 0.08 0.18 0.55 o -11 3 4 709.39 722.76 10.84 o -9 3 4 368.80 339.14 6.68 o -7 3 4 4.48 8.53 1.02 o -5 3 4 29.33 28.36 1.73 o -3 3 4 1320.46 1316.04 21.08 o -1 3 4 18.76 13.82 0.97 o 1 3 4 620.11 647.78 10.75 o 3 3 4 179.55 188.53 3.58 o 5 3 4 1675.84 1662.72 26.49 o 7 3 4 27.44 28.03 1.27 o 9 3 4 1668.27 1731.16 83.41 o 11 3 4 296.84 306.70 9.74 o 13 3 4 3.29 2.45 0.87 o -12 4 4 0.00 -0.36 0.57 o -10 4 4 0.11 1.16 0.48 o -8 4 4 34.46 25.78 1.58 o -6 4 4 59.05 60.12 2.10 o -4 4 4 1137.80 1209.08 17.81 o -2 4 4 398.57 416.54 6.66 o 0 4 4 0.04 0.18 0.45 o 2 4 4 7.45 8.36 0.98 o 4 4 4 52.22 50.62 1.66 o 6 4 4 0.13 -0.25 0.55 o 8 4 4 265.81 267.62 6.13 o 10 4 4 25.63 27.61 1.39 o -9 5 4 49.88 47.36 1.62 o -7 5 4 10.36 11.52 0.73 o -5 5 4 90.05 94.17 1.97 o -3 5 4 0.02 0.22 0.36 o -1 5 4 41.12 38.49 1.03 o 1 5 4 0.11 -0.15 0.36 o 3 5 4 7.31 6.18 0.62 o 5 5 4 31.04 25.40 0.95 o 7 5 4 8.22 9.23 1.76 o -17 1 5 2.85 1.71 0.51 o -15 1 5 198.68 207.08 4.40 o -13 1 5 15.20 9.40 1.07 o -11 1 5 56.08 50.95 1.48 o -9 1 5 0.89 7.06 0.92 o -7 1 5 1464.87 1645.29 41.48 o -5 1 5 813.39 663.27 24.19 o -3 1 5 3591.72 3830.76 77.26 o -1 1 5 21950.56 17574.30 611.27 o 1 1 5 8148.63 8075.51 179.86 o 3 1 5 1.27 1.23 0.39 o 5 1 5 66.66 68.54 1.40 o 7 1 5 24.62 18.64 1.13 o 9 1 5 60.82 50.63 1.44 o 11 1 5 196.93 169.40 3.33 o 13 1 5 206.90 234.48 4.33 o 15 1 5 63.30 49.36 1.48 o 17 1 5 0.77 0.00 0.52 o -18 2 5 1.93 4.50 1.14 o -16 2 5 25.00 25.18 1.39 o -14 2 5 116.94 125.01 3.62 o -12 2 5 346.94 356.24 6.99 o -10 2 5 343.58 348.32 6.07 o -8 2 5 1227.23 1166.89 21.27 o -6 2 5 29.15 36.55 1.56 o -4 2 5 432.33 439.89 9.31 o -2 2 5 1950.73 1930.85 48.90 o 0 2 5 5272.05 6077.82 106.07 o 2 2 5 3103.51 3493.50 70.61 o 4 2 5 474.72 490.66 13.13 o 6 2 5 598.94 549.68 14.23 o 8 2 5 1103.74 1154.17 24.05 o 10 2 5 19.31 22.23 1.12 o 12 2 5 0.31 -0.11 0.48 o 14 2 5 1.69 1.92 0.51 o 16 2 5 34.83 42.78 2.18 o -15 3 5 38.65 38.79 1.83 o -13 3 5 1.27 -0.10 0.53 o -11 3 5 371.43 389.05 6.13 o -9 3 5 135.95 152.75 3.08 o -7 3 5 11.67 9.01 1.05 o -5 3 5 343.84 359.56 6.25 o -3 3 5 159.63 177.75 3.57 o -1 3 5 180.03 174.76 3.38 o 1 3 5 1291.76 1294.19 30.68 o 3 3 5 256.83 264.63 4.77 o 5 3 5 529.72 508.43 14.42 o 7 3 5 157.28 170.99 5.24 o 9 3 5 14.43 15.20 1.20 o 11 3 5 3.75 2.55 1.19 o 13 3 5 57.78 58.93 2.24 o -12 4 5 80.10 85.37 2.97 o -10 4 5 339.61 339.88 6.52 o -8 4 5 190.69 207.75 3.89 o -6 4 5 277.66 279.11 5.69 o -4 4 5 137.52 142.56 2.67 o -2 4 5 57.49 47.92 1.46 o 0 4 5 63.26 67.72 1.71 o 2 4 5 5.85 9.15 1.11 o 4 4 5 26.02 27.19 1.26 o 6 4 5 130.56 122.89 5.39 o 8 4 5 80.96 85.41 2.94 o 10 4 5 101.94 101.37 4.85 o -9 5 5 11.18 10.56 0.73 o -7 5 5 11.74 13.64 0.99 o -5 5 5 174.30 162.34 3.06 o -3 5 5 269.27 244.13 3.95 o -1 5 5 3.94 4.11 0.47 o 1 5 5 15.72 18.27 1.04 o 3 5 5 0.40 -0.34 0.38 o 5 5 5 6.82 6.03 0.68 o -18 0 6 227.20 272.97 7.36 o -16 0 6 0.10 1.75 0.98 o -14 0 6 2034.96 2287.62 46.90 o -12 0 6 210.08 213.03 5.49 o -10 0 6 26.95 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