#------------------------------------------------------------------------------ #$Date: 2019-12-28 09:45:11 +0200 (Sat, 28 Dec 2019) $ #$Revision: 246296 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/68/1556848.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_1556848 _cell_angle_alpha 90.000 _cell_angle_beta 100.377 _cell_angle_gamma 90.000 _cell_length_a 14.4124 _cell_length_b 14.9172 _cell_length_c 15.1412 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file hb4170Isup2.hkl _cod_data_source_block I _shelx_title ' 4jand_0m in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 312.47 _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 0 569.93 319.03 12.27 o 4 0 0 7853.22 7565.86 138.07 o 6 0 0 477.11 359.26 15.46 o 8 0 0 1868.43 1511.66 55.39 o 10 0 0 674.02 599.26 40.03 o 12 0 0 2137.46 2147.45 105.54 o 14 0 0 194.18 234.37 70.36 o 16 0 0 93.75 174.76 52.08 o 1 1 0 13816.67 0.00 3.86 o 2 1 0 57.35 80.82 3.22 o 3 1 0 3321.66 3519.15 103.97 o 4 1 0 368.42 458.09 9.94 o 5 1 0 2759.86 2681.77 38.45 o 6 1 0 262.05 317.13 12.57 o 7 1 0 131.31 131.28 9.94 o 8 1 0 461.09 486.48 22.69 o 9 1 0 1.52 0.35 11.49 o 10 1 0 542.24 503.76 27.53 o 11 1 0 301.80 282.98 22.79 o 12 1 0 0.07 15.92 18.34 o 13 1 0 95.25 121.60 23.74 o 14 1 0 31.15 13.71 23.67 o 15 1 0 4.66 42.76 29.90 o 16 1 0 0.11 0.00 29.55 o 0 2 0 380.14 739.41 22.08 o 1 2 0 6913.71 7471.46 100.70 o 2 2 0 198.87 136.12 8.51 o 3 2 0 2774.17 2823.43 38.33 o 4 2 0 79.15 97.72 4.81 o 5 2 0 2514.76 2497.02 36.20 o 6 2 0 195.85 207.18 14.80 o 7 2 0 1138.68 1038.09 33.15 o 8 2 0 9.20 4.95 11.02 o 9 2 0 209.27 166.02 16.34 o 10 2 0 1086.82 1080.89 36.96 o 11 2 0 616.54 623.57 31.54 o 12 2 0 0.03 13.74 18.27 o 13 2 0 441.37 398.45 29.98 o 14 2 0 192.19 177.86 27.55 o 15 2 0 583.16 533.77 39.95 o 16 2 0 2.42 22.33 32.23 o 1 3 0 103.57 136.84 3.96 o 2 3 0 51.17 56.32 3.76 o 3 3 0 11652.18 12605.70 142.61 o 4 3 0 299.46 327.39 8.19 o 5 3 0 2034.91 2016.13 28.86 o 6 3 0 7179.20 7537.42 99.67 o 7 3 0 565.45 599.23 21.52 o 8 3 0 1031.45 1039.07 31.72 o 9 3 0 801.09 781.81 30.01 o 10 3 0 1227.68 1204.36 38.75 o 11 3 0 3051.64 3014.14 72.09 o 12 3 0 20.96 18.16 18.33 o 13 3 0 70.37 51.31 25.60 o 14 3 0 44.01 63.48 27.40 o 15 3 0 53.64 53.17 29.35 o 16 3 0 0.11 5.11 34.31 o 0 4 0 13430.29 14625.01 231.98 o 1 4 0 33.98 48.33 3.27 o 2 4 0 7611.24 8345.98 95.36 o 3 4 0 68.13 58.72 4.17 o 4 4 0 885.92 909.89 15.44 o 5 4 0 188.48 177.48 8.52 o 6 4 0 1200.76 1335.44 24.11 o 7 4 0 288.30 290.81 24.62 o 8 4 0 939.79 865.18 28.96 o 9 4 0 777.32 773.02 28.90 o 10 4 0 1616.03 1515.06 44.57 o 11 4 0 116.44 80.61 17.73 o 12 4 0 0.79 13.30 19.72 o 13 4 0 1039.39 1048.26 46.95 o 14 4 0 0.74 0.00 40.20 o 15 4 0 127.31 166.93 32.28 o 16 4 0 44.23 11.43 38.54 o 1 5 0 12.32 8.39 2.87 o 2 5 0 5017.76 5258.02 61.92 o 3 5 0 322.42 336.05 8.86 o 4 5 0 177.54 119.42 6.56 o 5 5 0 11245.99 11747.21 143.15 o 6 5 0 54.31 74.53 13.62 o 7 5 0 95.73 100.65 14.49 o 8 5 0 636.99 634.10 26.31 o 9 5 0 15.07 4.63 15.08 o 10 5 0 288.37 297.76 22.76 o 11 5 0 130.37 130.32 26.07 o 12 5 0 65.73 68.01 20.68 o 13 5 0 40.85 39.53 23.64 o 14 5 0 0.35 0.00 27.98 o 15 5 0 708.13 720.11 54.42 o 16 5 0 135.92 129.03 34.92 o 0 6 0 3145.35 3512.27 60.42 o 1 6 0 678.49 783.48 16.63 o 2 6 0 1009.07 1106.58 17.59 o 3 6 0 1537.79 1711.51 23.85 o 4 6 0 8407.40 8658.11 106.47 o 5 6 0 1029.47 874.81 19.38 o 6 6 0 29.20 41.54 9.25 o 7 6 0 25.48 25.63 10.99 o 8 6 0 90.88 77.45 13.71 o 9 6 0 47.57 78.58 15.80 o 10 6 0 692.56 656.85 31.68 o 11 6 0 514.82 472.88 29.61 o 12 6 0 426.60 452.59 31.32 o 13 6 0 171.17 142.34 28.03 o 14 6 0 92.58 187.61 36.44 o 15 6 0 472.16 448.09 39.38 o 1 7 0 6081.40 6367.35 79.06 o 2 7 0 231.01 251.91 8.77 o 3 7 0 1071.57 1146.58 19.17 o 4 7 0 120.22 107.07 9.10 o 5 7 0 4358.57 4404.27 62.22 o 6 7 0 933.33 875.68 27.61 o 7 7 0 1080.90 950.71 30.18 o 8 7 0 6.17 23.35 12.49 o 9 7 0 1499.09 1476.81 43.55 o 10 7 0 244.40 241.02 23.00 o 11 7 0 20.45 32.53 18.32 o 12 7 0 61.08 25.85 22.28 o 13 7 0 0.11 0.00 26.03 o 14 7 0 15.72 30.85 34.99 o 15 7 0 294.55 364.36 38.34 o 0 8 0 3577.37 3868.70 68.17 o 1 8 0 1545.93 1610.54 23.56 o 2 8 0 1344.28 1631.59 26.61 o 3 8 0 49.89 47.33 6.03 o 4 8 0 1.46 11.42 6.75 o 5 8 0 746.92 706.39 26.30 o 6 8 0 442.56 507.43 22.81 o 7 8 0 164.37 171.58 15.78 o 8 8 0 780.08 795.65 31.78 o 9 8 0 836.80 760.16 36.87 o 10 8 0 992.49 961.73 58.29 o 11 8 0 349.93 479.67 33.67 o 12 8 0 164.47 181.01 28.80 o 13 8 0 227.65 250.28 32.50 o 14 8 0 156.41 185.87 32.53 o 15 8 0 172.40 226.65 52.07 o 1 9 0 2102.07 2121.89 35.40 o 2 9 0 229.44 238.19 11.58 o 3 9 0 32.65 28.23 8.66 o 4 9 0 179.50 155.47 12.09 o 5 9 0 10.81 11.12 9.72 o 6 9 0 201.24 159.66 14.24 o 7 9 0 1679.67 1544.62 38.88 o 8 9 0 0.68 20.82 15.52 o 9 9 0 275.95 318.51 24.06 o 10 9 0 0.26 0.00 18.12 o 11 9 0 24.56 32.94 21.83 o 12 9 0 29.10 33.78 27.64 o 13 9 0 7.55 11.54 27.26 o 14 9 0 8.76 0.00 36.67 o 0 10 0 61.46 103.59 13.84 o 1 10 0 238.08 300.80 14.22 o 2 10 0 881.85 803.51 21.69 o 3 10 0 30.93 24.81 9.74 o 4 10 0 6786.58 6381.18 101.42 o 5 10 0 102.52 111.27 12.16 o 6 10 0 1765.27 1616.25 39.91 o 7 10 0 690.28 654.74 27.54 o 8 10 0 82.21 88.75 16.87 o 9 10 0 41.98 26.66 16.88 o 10 10 0 357.26 421.73 29.69 o 11 10 0 3.50 0.00 22.61 o 12 10 0 851.69 896.04 49.72 o 13 10 0 7.63 0.00 29.71 o 1 11 0 2954.19 2912.42 63.96 o 2 11 0 370.19 379.55 22.59 o 3 11 0 1190.32 1172.67 31.76 o 4 11 0 834.48 759.19 24.56 o 5 11 0 305.14 327.50 17.59 o 6 11 0 4268.20 4159.25 72.95 o 7 11 0 11.32 0.00 15.06 o 8 11 0 518.19 438.65 25.48 o 9 11 0 10.75 5.43 21.14 o 10 11 0 102.79 123.01 21.72 o 11 11 0 13.24 19.14 23.93 o 12 11 0 20.52 80.54 28.80 o 13 11 0 6.29 11.43 39.13 o 0 12 0 1666.09 1691.00 64.40 o 1 12 0 576.23 534.65 27.44 o 2 12 0 1298.00 1285.20 39.03 o 3 12 0 27.21 35.36 13.91 o 4 12 0 11.62 16.40 13.92 o 5 12 0 186.98 172.82 16.00 o 6 12 0 68.21 59.22 16.38 o 7 12 0 273.51 244.76 20.90 o 8 12 0 83.69 81.93 19.42 o 9 12 0 656.31 628.77 32.82 o 10 12 0 194.28 234.47 29.97 o 11 12 0 561.14 564.84 39.13 o 12 12 0 12.53 29.67 56.40 o 1 13 0 5.93 40.19 16.56 o 2 13 0 36.72 37.64 19.07 o 3 13 0 137.63 131.15 17.30 o 4 13 0 2151.59 1978.57 47.86 o 5 13 0 1476.07 1351.72 39.30 o 6 13 0 660.10 668.75 36.85 o 7 13 0 244.49 250.79 23.21 o 8 13 0 271.71 355.18 27.52 o 9 13 0 471.01 426.53 29.99 o 10 13 0 137.40 171.06 27.33 o 11 13 0 79.72 86.63 32.97 o 0 14 0 641.10 519.45 41.88 o 1 14 0 73.35 87.61 19.86 o 2 14 0 747.58 676.49 31.01 o 3 14 0 53.65 32.07 17.64 o 4 14 0 2552.54 2576.22 66.52 o 5 14 0 588.52 552.75 29.13 o 6 14 0 542.45 481.26 30.91 o 7 14 0 14.82 24.59 21.36 o 8 14 0 0.17 21.13 21.69 o 9 14 0 19.80 17.80 25.63 o 10 14 0 153.61 185.47 31.66 o 1 15 0 957.23 906.92 43.13 o 2 15 0 8.67 49.98 19.86 o 3 15 0 39.79 28.18 19.62 o 4 15 0 35.31 23.50 20.29 o 5 15 0 1.06 0.00 20.70 o 6 15 0 5.92 26.53 25.05 o 7 15 0 135.82 149.46 38.12 o 8 15 0 39.70 58.92 28.42 o 9 15 0 174.41 273.42 32.59 o 0 16 0 317.64 325.93 44.34 o 1 16 0 1.00 0.00 23.88 o 2 16 0 82.97 34.05 22.18 o 3 16 0 384.81 385.85 28.09 o 4 16 0 199.38 162.73 25.05 o 5 16 0 25.47 11.80 23.53 o 6 16 0 362.45 375.77 35.02 o 7 16 0 141.64 115.20 31.53 o 1 17 0 234.52 231.71 27.89 o 2 17 0 195.41 269.35 28.42 o 3 17 0 63.47 27.25 26.99 o 4 17 0 152.01 159.65 31.06 o -17 0 1 111.77 53.32 51.17 o -15 0 1 841.06 932.19 69.93 o -13 0 1 107.30 112.19 31.03 o -11 0 1 477.34 412.45 35.74 o -9 0 1 5534.10 5125.43 146.49 o -7 0 1 2436.40 2164.29 67.81 o -5 0 1 6316.35 6765.10 125.30 o -3 0 1 15769.07 15671.79 277.94 o 1 0 1 8921.74 4846.16 174.45 o 3 0 1 258.07 546.90 14.32 o 5 0 1 7807.19 8068.21 148.91 o 7 0 1 1090.04 951.11 39.46 o 9 0 1 96.14 61.71 19.76 o 11 0 1 179.38 180.51 33.73 o 13 0 1 14.64 18.96 57.35 o 15 0 1 127.65 152.90 44.92 o -16 1 1 11.40 11.96 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-10 4 1 215.82 209.22 20.29 o -9 4 1 1387.99 1234.12 36.55 o -8 4 1 103.28 125.01 13.98 o -7 4 1 9259.43 9457.03 245.13 o -6 4 1 565.01 626.23 15.26 o -5 4 1 4288.18 4462.67 57.42 o -4 4 1 1850.19 1879.27 26.41 o -3 4 1 3687.50 4111.48 51.68 o -2 4 1 4759.22 5178.56 60.24 o -1 4 1 2179.41 2457.32 31.52 o 0 4 1 127.82 148.04 4.61 o 1 4 1 703.83 788.02 12.14 o 2 4 1 482.47 598.58 13.25 o 3 4 1 5506.21 5507.79 68.35 o 4 4 1 143.15 152.47 6.70 o 5 4 1 777.78 993.84 17.61 o 6 4 1 9235.09 9226.88 184.43 o 7 4 1 12599.81 12175.53 224.79 o 8 4 1 25.68 16.07 11.06 o 9 4 1 1948.92 1683.39 45.82 o 10 4 1 413.18 431.01 25.85 o 11 4 1 2.87 52.20 17.97 o 12 4 1 336.16 385.33 28.44 o 13 4 1 410.27 448.62 34.00 o 14 4 1 131.86 129.07 28.82 o 15 4 1 9.12 8.48 29.05 o 16 4 1 0.10 0.00 34.74 o -16 5 1 220.50 275.13 56.61 o -15 5 1 4.62 0.00 29.23 o -14 5 1 368.72 417.30 42.87 o -13 5 1 2.13 29.31 26.71 o -12 5 1 259.98 267.57 25.60 o -11 5 1 337.16 392.11 26.18 o -10 5 1 122.48 112.02 18.65 o -9 5 1 38.91 38.26 14.47 o -8 5 1 137.71 153.18 15.12 o -7 5 1 2024.71 2135.43 57.98 o -6 5 1 53.47 60.21 7.69 o -5 5 1 28.13 78.43 8.20 o -4 5 1 36.34 52.69 4.94 o -3 5 1 4723.97 4750.10 56.60 o -2 5 1 257.51 279.42 8.48 o -1 5 1 7416.92 8097.00 97.80 o 0 5 1 11463.89 11804.57 140.71 o 1 5 1 2082.48 1979.91 28.10 o 2 5 1 108.21 127.23 9.93 o 3 5 1 1543.61 1523.79 22.45 o 4 5 1 50.88 118.96 6.43 o 5 5 1 2064.15 2190.55 36.15 o 6 5 1 240.99 268.31 14.28 o 7 5 1 217.10 164.64 14.57 o 8 5 1 1021.82 931.59 30.70 o 9 5 1 10.20 5.08 13.71 o 10 5 1 705.60 682.51 31.59 o 11 5 1 989.54 894.23 38.25 o 12 5 1 536.74 504.63 33.94 o 13 5 1 493.67 485.64 35.44 o 14 5 1 303.52 348.87 53.21 o 15 5 1 18.37 62.91 31.91 o -16 6 1 110.55 137.12 36.64 o -15 6 1 8.29 25.26 37.64 o -14 6 1 5.94 0.00 57.82 o -13 6 1 919.56 904.11 44.55 o -12 6 1 117.26 88.03 31.86 o -11 6 1 1596.31 1587.97 50.14 o -10 6 1 1128.37 1051.57 37.18 o -9 6 1 637.42 627.96 31.29 o -8 6 1 55.64 79.40 13.94 o -7 6 1 283.88 282.21 18.31 o -6 6 1 151.87 167.98 11.22 o -5 6 1 1.83 1.66 6.15 o -4 6 1 1085.49 1120.09 18.95 o -3 6 1 8648.06 8537.17 99.01 o -2 6 1 53.25 53.62 5.66 o -1 6 1 1823.68 2063.60 28.31 o 0 6 1 55.83 75.88 4.54 o 1 6 1 746.22 874.21 14.49 o 2 6 1 3637.21 4434.88 56.34 o 3 6 1 5068.87 5086.21 64.48 o 4 6 1 3303.71 3770.32 49.83 o 5 6 1 251.84 172.81 10.06 o 6 6 1 889.05 872.58 27.77 o 7 6 1 279.49 303.50 19.62 o 8 6 1 26.60 23.65 13.72 o 9 6 1 513.16 516.04 26.97 o 10 6 1 21.46 38.94 17.25 o 11 6 1 523.46 528.85 32.37 o 12 6 1 200.56 219.15 27.78 o 13 6 1 562.86 607.23 43.83 o 14 6 1 114.69 121.89 37.07 o 15 6 1 22.95 73.17 31.23 o -15 7 1 0.66 0.00 34.22 o -14 7 1 412.28 468.76 37.20 o -13 7 1 431.57 371.58 43.06 o -12 7 1 483.37 517.24 32.27 o -11 7 1 10.87 27.73 18.62 o -10 7 1 218.54 249.58 22.73 o -9 7 1 91.74 110.25 16.91 o -8 7 1 1043.71 1007.81 33.68 o -7 7 1 10.36 7.41 11.13 o -6 7 1 130.07 113.84 11.17 o -5 7 1 223.80 197.04 9.55 o -4 7 1 10.86 16.06 5.33 o -3 7 1 7192.92 7898.98 97.63 o -2 7 1 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