#------------------------------------------------------------------------------ #$Date: 2019-02-23 05:43:15 +0200 (Sat, 23 Feb 2019) $ #$Revision: 213809 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242856.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_2242856 _cell_angle_alpha 117.809 _cell_angle_beta 93.155 _cell_angle_gamma 94.416 _cell_length_a 4.0602 _cell_length_b 13.8983 _cell_length_c 14.2620 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8095 _cod_data_source_file lh5893Isup2.hkl _cod_data_source_block I _shelx_title ' JTM1043_0m_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 90.07 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 1 0 0 3145.82 3185.92 97.34 o 2 0 0 47.94 42.81 2.91 o 3 0 0 498.80 513.39 9.34 o 4 0 0 73.75 77.35 3.80 o -4 1 0 247.00 247.55 7.15 o -3 1 0 212.83 195.69 4.59 o -2 1 0 56.61 56.62 3.39 o 0 1 0 1819.91 1784.81 55.25 o 1 1 0 3.77 3.22 0.43 o 2 1 0 29.11 25.77 2.99 o 3 1 0 75.52 73.81 3.26 o 4 1 0 12.69 11.31 3.55 o -4 2 0 195.02 197.21 4.48 o -3 2 0 9.59 12.27 2.28 o -2 2 0 20.82 18.02 2.26 o -1 2 0 3224.77 3054.33 66.12 o 0 2 0 442.55 427.43 9.43 o 1 2 0 873.51 863.58 23.79 o 2 2 0 135.00 132.64 2.90 o 3 2 0 32.89 27.31 3.47 o 4 2 0 14.97 21.17 3.88 o -4 3 0 0.69 1.20 1.56 o -3 3 0 68.49 72.00 2.83 o -2 3 0 238.92 279.26 9.94 o -1 3 0 32.17 29.28 1.00 o 0 3 0 87.39 86.77 2.28 o 1 3 0 256.49 257.71 6.08 o 2 3 0 370.18 370.61 13.09 o 3 3 0 65.64 61.16 3.13 o 4 3 0 232.67 238.86 9.78 o -4 4 0 53.69 57.22 8.44 o -3 4 0 42.83 46.87 3.65 o -2 4 0 67.52 62.68 3.47 o -1 4 0 70.70 60.04 1.80 o 0 4 0 193.31 173.72 5.29 o 1 4 0 91.40 105.10 3.03 o 2 4 0 44.30 42.65 5.09 o 3 4 0 115.74 116.63 5.41 o 4 4 0 140.50 137.73 6.38 o -4 5 0 103.55 114.52 3.84 o -3 5 0 45.68 53.34 4.01 o -2 5 0 340.71 352.16 9.16 o -1 5 0 8.04 8.84 0.94 o 0 5 0 93.30 91.17 8.28 o 1 5 0 316.45 337.63 6.84 o 2 5 0 106.32 111.92 4.69 o 3 5 0 5.77 5.34 1.71 o 4 5 0 0.22 -0.08 1.45 o -4 6 0 41.28 41.10 2.51 o -3 6 0 129.80 137.54 4.03 o -2 6 0 75.04 76.72 3.20 o -1 6 0 439.80 416.52 8.54 o 0 6 0 1589.12 1542.41 30.57 o 1 6 0 116.14 116.78 5.25 o 2 6 0 54.34 55.83 3.30 o 3 6 0 149.82 157.79 5.34 o 4 6 0 176.37 156.31 6.30 o -4 7 0 46.04 49.51 2.38 o -3 7 0 740.60 797.79 19.16 o -2 7 0 185.39 192.99 4.83 o -1 7 0 642.80 630.90 15.19 o 0 7 0 102.03 92.25 3.43 o 1 7 0 40.80 48.47 3.06 o 2 7 0 5.51 6.53 2.91 o 3 7 0 92.19 102.08 4.05 o 4 7 0 4.66 2.91 1.37 o -4 8 0 44.72 41.72 2.64 o -3 8 0 1.27 1.34 3.19 o -2 8 0 165.31 166.39 4.62 o -1 8 0 504.26 521.11 12.82 o 0 8 0 390.02 392.65 10.11 o 1 8 0 233.77 225.09 5.66 o 2 8 0 315.11 303.61 7.30 o 3 8 0 49.95 48.61 2.85 o -4 9 0 111.19 111.49 3.75 o -3 9 0 18.41 15.19 3.12 o -2 9 0 42.49 47.74 2.58 o -1 9 0 342.70 346.99 9.23 o 0 9 0 567.84 571.92 25.41 o 1 9 0 548.65 594.13 14.71 o 2 9 0 76.44 64.22 4.69 o 3 9 0 76.89 76.57 3.50 o -4 10 0 79.49 77.06 3.88 o -3 10 0 18.53 15.76 2.17 o -2 10 0 61.66 61.54 3.23 o -1 10 0 464.63 498.53 12.60 o 0 10 0 165.71 177.96 8.32 o 1 10 0 53.64 62.21 3.97 o 2 10 0 402.00 403.17 15.03 o 3 10 0 103.79 105.34 4.69 o -3 11 0 0.03 -1.10 1.10 o -2 11 0 13.70 17.56 2.30 o -1 11 0 14.55 17.29 3.07 o 0 11 0 13.51 20.68 3.96 o 1 11 0 38.20 48.17 3.93 o 2 11 0 86.73 87.56 4.77 o 3 11 0 31.76 32.80 2.34 o -3 12 0 0.01 -0.36 1.21 o -2 12 0 291.74 300.41 6.62 o -1 12 0 11.75 13.25 3.64 o 0 12 0 48.00 51.45 5.01 o 1 12 0 114.86 105.31 4.13 o 2 12 0 22.57 30.46 2.91 o -2 13 0 13.91 19.55 3.47 o -1 13 0 2.10 2.75 2.02 o 0 13 0 18.16 19.52 3.35 o 1 13 0 11.47 14.83 6.06 o 2 13 0 28.17 31.83 2.50 o -1 14 0 0.56 3.72 2.59 o 0 14 0 5.59 4.12 1.78 o -1 15 0 0.34 -0.40 1.45 o 0 -15 1 30.78 26.34 2.99 o 1 -15 1 21.24 21.17 2.42 o -1 -14 1 92.03 108.41 5.82 o 0 -14 1 65.55 69.47 4.36 o 1 -14 1 110.05 110.02 6.22 o 2 -14 1 31.94 32.88 4.36 o -2 -13 1 121.25 103.40 5.66 o -1 -13 1 155.30 166.91 5.37 o 0 -13 1 58.23 55.29 4.39 o 1 -13 1 199.10 201.14 8.97 o 2 -13 1 5.82 5.32 1.36 o 3 -13 1 26.79 22.86 2.59 o -2 -12 1 130.49 135.22 5.98 o -1 -12 1 102.25 94.78 7.35 o 0 -12 1 226.44 219.07 9.86 o 1 -12 1 28.25 28.28 3.64 o 2 -12 1 181.85 183.69 9.84 o 3 -12 1 15.43 16.03 1.53 o -2 -11 1 67.95 76.16 3.70 o -1 -11 1 21.98 20.74 3.26 o 0 -11 1 8.76 13.49 4.04 o 1 -11 1 20.33 24.28 2.52 o 2 -11 1 32.00 30.66 2.62 o 3 -11 1 0.32 1.16 1.17 o -3 -10 1 18.63 18.26 2.50 o -2 -10 1 0.88 1.86 2.14 o -1 -10 1 217.23 206.21 5.44 o 0 -10 1 58.73 61.47 4.69 o 1 -10 1 25.54 21.05 2.50 o 2 -10 1 1.36 2.02 1.31 o 3 -10 1 3.51 2.14 1.26 o 4 -10 1 1.59 0.08 1.94 o -3 -9 1 44.70 40.67 2.66 o -2 -9 1 2.75 0.63 2.59 o -1 -9 1 84.77 87.04 3.46 o 0 -9 1 48.48 49.63 3.53 o 1 -9 1 172.25 183.82 5.70 o 2 -9 1 311.12 320.87 8.71 o 3 -9 1 39.00 33.00 2.64 o 4 -9 1 28.79 27.46 2.43 o -4 -8 1 11.58 5.66 1.94 o -3 -8 1 57.12 52.71 5.90 o -2 -8 1 496.70 477.95 13.17 o -1 -8 1 489.94 489.43 10.12 o 0 -8 1 119.84 128.88 4.55 o 1 -8 1 798.48 797.30 18.62 o 2 -8 1 343.18 352.51 7.74 o 3 -8 1 148.56 158.97 4.44 o 4 -8 1 17.48 18.84 2.31 o -4 -7 1 13.28 7.35 2.18 o -3 -7 1 189.06 200.71 6.17 o -2 -7 1 1797.24 1717.16 31.80 o -1 -7 1 828.34 750.58 14.60 o 0 -7 1 602.27 658.50 15.67 o 1 -7 1 390.31 411.53 10.05 o 2 -7 1 64.77 61.18 2.73 o 3 -7 1 208.21 221.64 6.71 o 4 -7 1 0.35 1.14 1.39 o -4 -6 1 8.44 8.00 2.50 o -3 -6 1 720.01 737.37 17.08 o -2 -6 1 468.41 458.65 14.98 o -1 -6 1 67.43 77.43 3.43 o 0 -6 1 14.07 17.23 1.56 o 1 -6 1 99.36 85.47 2.34 o 2 -6 1 892.69 908.43 21.05 o 3 -6 1 63.42 71.47 3.27 o 4 -6 1 65.71 65.57 2.79 o -4 -5 1 4.34 4.04 1.53 o -3 -5 1 764.16 770.24 15.22 o -2 -5 1 143.47 128.38 9.26 o -1 -5 1 1425.98 1445.64 31.87 o 0 -5 1 110.42 116.53 7.67 o 1 -5 1 205.17 198.40 5.46 o 3 -5 1 43.19 41.89 2.53 o 4 -5 1 30.68 30.12 4.48 o -4 -4 1 4.52 3.39 1.62 o -3 -4 1 2.46 1.19 1.54 o -2 -4 1 249.78 237.33 9.13 o -1 -4 1 161.59 185.90 7.03 o 0 -4 1 881.17 772.78 37.40 o 1 -4 1 1985.66 1818.36 39.47 o 2 -4 1 2036.36 2113.98 46.09 o 3 -4 1 42.07 40.02 2.53 o 4 -4 1 55.87 60.04 3.30 o -4 -3 1 168.25 170.20 9.94 o -3 -3 1 76.63 78.68 3.73 o -2 -3 1 105.14 92.57 4.69 o -1 -3 1 181.17 184.63 4.43 o 0 -3 1 0.70 0.69 0.34 o 1 -3 1 304.54 341.48 7.63 o 2 -3 1 98.13 104.45 4.69 o 3 -3 1 15.80 16.05 2.48 o 4 -3 1 11.28 13.65 2.51 o -4 -2 1 1.47 2.02 2.99 o -3 -2 1 2.22 1.89 1.71 o -2 -2 1 5.83 8.40 3.07 o -1 -2 1 347.47 368.19 8.20 o 0 -2 1 1474.43 1280.18 56.74 o 1 -2 1 8104.18 7494.65 161.93 o 2 -2 1 8.58 5.01 1.29 o 3 -2 1 142.36 145.07 6.49 o 4 -2 1 66.57 64.90 5.83 o -4 -1 1 1.20 1.86 2.10 o -3 -1 1 156.35 164.28 6.08 o -2 -1 1 315.51 284.10 10.10 o -1 -1 1 780.78 802.32 23.19 o 0 -1 1 0.78 0.74 0.13 o 1 -1 1 1873.93 1746.92 53.47 o 2 -1 1 10.30 6.54 2.02 o 3 -1 1 0.08 0.89 1.37 o 4 -1 1 13.30 10.99 3.31 o -4 0 1 40.86 42.47 3.12 o -3 0 1 95.62 103.57 3.69 o -2 0 1 301.50 335.07 11.55 o 1 0 1 44.75 39.60 1.11 o 2 0 1 422.54 424.77 9.74 o 3 0 1 126.34 122.03 8.20 o 4 0 1 4.56 2.24 1.42 o -4 1 1 2.37 2.85 1.23 o -3 1 1 182.77 190.13 5.03 o -2 1 1 1175.29 1197.22 37.73 o 0 1 1 245.91 241.18 5.66 o 1 1 1 665.38 645.10 20.12 o 2 1 1 927.73 893.11 16.21 o 3 1 1 144.97 147.91 5.17 o 4 1 1 2.84 4.71 1.66 o -4 2 1 15.02 11.05 2.48 o -3 2 1 31.76 30.08 2.30 o -2 2 1 2095.70 1976.50 61.39 o -1 2 1 8112.54 7802.33 286.16 o 0 2 1 95.23 108.08 3.80 o 1 2 1 634.32 635.80 14.17 o 2 2 1 2016.19 2055.94 45.04 o 3 2 1 0.29 -0.74 1.25 o 4 2 1 0.33 -1.62 1.70 o -4 3 1 89.81 100.01 4.23 o -3 3 1 328.87 350.14 7.71 o -2 3 1 1362.63 1410.97 44.26 o -1 3 1 738.76 749.46 25.69 o 0 3 1 740.98 669.83 35.50 o 1 3 1 1769.61 1685.52 36.87 o 2 3 1 5.01 10.99 3.15 o 3 3 1 30.61 35.71 2.69 o 4 3 1 39.08 32.31 3.55 o -4 4 1 62.06 64.90 4.60 o -3 4 1 35.22 42.98 4.72 o -2 4 1 10.62 8.89 2.02 o -1 4 1 213.42 213.42 4.30 o 0 4 1 325.64 310.01 7.34 o 1 4 1 1827.06 1813.28 32.61 o 2 4 1 50.61 64.37 4.08 o 3 4 1 30.24 32.89 2.52 o 4 4 1 89.03 85.14 4.69 o -4 5 1 0.10 0.05 1.05 o -3 5 1 197.67 206.02 5.21 o -2 5 1 341.79 331.57 7.17 o -1 5 1 168.73 176.06 5.13 o 0 5 1 431.28 384.51 7.51 o 1 5 1 447.84 445.20 10.94 o 2 5 1 344.87 369.96 9.91 o 3 5 1 4.57 8.77 1.77 o 4 5 1 49.93 50.56 5.09 o -4 6 1 32.95 34.80 2.27 o -3 6 1 1.66 2.22 1.14 o -2 6 1 54.49 48.00 2.46 o -1 6 1 171.73 164.25 4.74 o 0 6 1 877.90 898.42 20.64 o 1 6 1 43.52 45.62 3.01 o 2 6 1 16.14 11.59 2.25 o 3 6 1 44.39 49.16 2.88 o 4 6 1 10.54 11.96 2.34 o -4 7 1 1.41 -0.16 1.14 o -3 7 1 75.63 76.47 3.11 o -2 7 1 1.14 -0.85 0.95 o -1 7 1 3.74 6.86 3.01 o 0 7 1 127.78 132.80 6.14 o 1 7 1 476.01 495.50 17.69 o 2 7 1 75.19 84.76 4.25 o 3 7 1 70.49 77.58 3.69 o 4 7 1 73.91 58.00 3.31 o -4 8 1 47.63 41.16 2.60 o -3 8 1 83.78 91.35 3.22 o -2 8 1 128.86 136.74 4.05 o -1 8 1 3.43 1.87 1.14 o 0 8 1 202.46 191.63 5.11 o 1 8 1 485.51 466.63 9.86 o 2 8 1 3.45 4.28 2.02 o 3 8 1 35.53 40.84 2.53 o -4 9 1 3.94 1.13 1.29 o -3 9 1 116.38 125.64 3.70 o -2 9 1 94.08 93.73 3.37 o -1 9 1 157.50 150.25 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-13 2 116.06 121.89 6.71 o 2 -13 2 0.01 -0.89 1.22 o 3 -13 2 82.90 81.42 2.99 o -2 -12 2 0.02 -1.45 1.45 o -1 -12 2 144.29 158.58 5.37 o 0 -12 2 277.10 297.75 12.20 o 1 -12 2 0.70 -1.00 2.34 o 2 -12 2 1.21 3.12 2.34 o 3 -12 2 41.73 42.29 2.00 o -3 -11 2 50.20 47.25 3.15 o -2 -11 2 0.80 -0.32 1.78 o -1 -11 2 852.42 837.94 19.94 o 0 -11 2 310.36 339.76 13.25 o 1 -11 2 243.87 263.92 6.22 o 2 -11 2 1.72 2.22 1.26 o 3 -11 2 122.21 124.33 4.34 o 4 -11 2 70.03 65.83 3.23 o -3 -10 2 68.06 69.06 4.69 o -2 -10 2 0.95 0.69 1.45 o -1 -10 2 284.40 300.83 7.01 o 0 -10 2 203.24 220.60 9.29 o 1 -10 2 99.17 111.66 4.28 o 2 -10 2 177.99 187.09 9.69 o 3 -10 2 34.53 38.07 2.86 o 4 -10 2 156.30 157.36 6.87 o -3 -9 2 3.38 3.63 1.32 o -2 -9 2 387.01 394.20 10.59 o -1 -9 2 761.11 752.40 14.75 o 0 -9 2 341.78 354.31 9.97 o 1 -9 2 76.97 91.97 3.73 o 2 -9 2 73.78 78.56 3.61 o 3 -9 2 104.67 104.67 4.19 o 4 -9 2 202.07 179.09 25.21 o -4 -8 2 6.36 4.04 1.37 o -3 -8 2 95.15 104.95 3.86 o -2 -8 2 286.91 301.79 7.38 o -1 -8 2 78.99 66.56 3.11 o 0 -8 2 555.01 612.35 20.60 o 1 -8 2 2.77 4.84 1.44 o 2 -8 2 158.19 172.29 4.61 o 3 -8 2 314.55 345.08 8.02 o 4 -8 2 0.10 -1.14 1.44 o -4 -7 2 2.73 1.37 1.37 o -3 -7 2 121.29 129.69 4.11 o -2 -7 2 266.54 260.46 7.75 o -1 -7 2 417.01 390.21 12.32 o 0 -7 2 148.79 145.91 4.31 o 1 -7 2 294.63 318.80 7.97 o 2 -7 2 9.51 6.84 2.54 o 3 -7 2 0.64 0.17 4.48 o 4 -7 2 1.55 2.59 1.78 o -4 -6 2 3.21 8.16 2.42 o -3 -6 2 1345.74 1384.99 25.94 o -2 -6 2 146.73 144.19 5.44 o -1 -6 2 179.59 176.88 11.59 o 0 -6 2 1759.91 1757.34 38.55 o 1 -6 2 103.75 100.74 2.49 o 2 -6 2 1.14 -0.34 0.89 o 3 -6 2 82.75 92.89 3.40 o 4 -6 2 22.76 22.94 3.23 o -4 -5 2 234.52 222.87 9.05 o -3 -5 2 121.94 112.28 4.98 o -2 -5 2 372.24 350.60 9.51 o -1 -5 2 316.77 315.94 7.60 o 0 -5 2 738.43 723.31 16.11 o 1 -5 2 0.01 0.17 0.49 o 3 -5 2 326.38 353.38 7.81 o 4 -5 2 24.44 24.32 3.15 o -4 -4 2 721.59 696.31 23.67 o -3 -4 2 2.10 0.04 3.11 o -2 -4 2 99.54 97.10 4.69 o -1 -4 2 101.45 99.64 2.68 o 0 -4 2 738.35 725.88 22.70 o 1 -4 2 5.23 6.18 0.69 o 2 -4 2 52.13 56.41 2.06 o 3 -4 2 166.49 169.73 4.76 o 4 -4 2 50.21 50.81 4.04 o -4 -3 2 252.09 259.14 10.99 o -3 -3 2 12.66 18.92 4.00 o -1 -3 2 3494.78 3149.43 85.30 o 0 -3 2 564.66 500.09 11.31 o 1 -3 2 5846.84 5647.74 122.46 o 2 -3 2 937.51 966.19 17.41 o 3 -3 2 260.17 238.91 5.88 o 4 -3 2 106.84 111.96 5.90 o -4 -2 2 16.85 21.99 3.66 o -3 -2 2 4.01 5.25 4.89 o -1 -2 2 199.28 213.44 9.94 o 0 -2 2 393.69 361.60 13.20 o 1 -2 2 1773.53 1690.48 36.58 o 2 -2 2 73.85 71.82 1.76 o 3 -2 2 219.69 219.29 9.58 o 4 -2 2 28.62 26.13 3.03 o -4 -1 2 16.52 21.93 3.28 o -3 -1 2 33.73 33.28 2.77 o -2 -1 2 893.27 973.06 31.43 o -1 -1 2 255.29 250.90 5.54 o 0 -1 2 2246.85 1915.77 41.67 o 1 -1 2 4674.08 4290.81 131.67 o 2 -1 2 690.35 667.04 13.43 o 3 -1 2 396.13 390.12 10.24 o 4 -1 2 8.70 12.93 3.88 o -4 0 2 0.10 0.44 1.45 o -3 0 2 0.33 0.17 1.26 o -2 0 2 97.83 93.95 4.36 o -1 0 2 1157.82 1094.57 58.20 o 0 0 2 2129.00 1857.99 56.87 o 1 0 2 1.81 2.34 0.73 o 2 0 2 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