#------------------------------------------------------------------------------ #$Date: 2018-01-17 08:25:23 +0200 (Wed, 17 Jan 2018) $ #$Revision: 205307 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020906.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_2020906 _cell_angle_alpha 72.450 _cell_angle_beta 68.820 _cell_angle_gamma 62.740 _cell_length_a 7.2183 _cell_length_b 7.4079 _cell_length_c 9.8870 _exptl_crystal_F_000 249.91 _reflns_d_resolution_high 0.8410 _cod_data_source_file fp3038IIsup5.hkl _cod_data_source_block II _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.69 _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 3.04 4.99 0.82 o 2 0 0 507.85 789.07 29.68 o 3 0 0 4.12 2.89 1.29 o 4 0 0 1002.45 1014.03 115.47 o 5 0 0 42.25 47.41 8.36 o 6 0 0 270.98 258.86 14.13 o 7 0 0 3.08 3.36 2.18 o -6 1 0 0.18 1.93 2.29 o -5 1 0 376.40 348.59 14.87 o -4 1 0 374.27 345.59 24.22 o -3 1 0 520.35 625.09 22.80 o -2 1 0 1054.85 984.49 38.69 o -1 1 0 1817.70 1713.74 44.59 o 0 1 0 617.35 688.21 14.57 o 1 1 0 5958.82 5551.90 264.98 o 2 1 0 1185.35 1325.35 100.59 o 3 1 0 1347.32 1722.64 79.68 o 4 1 0 32.95 25.96 3.74 o 5 1 0 485.37 506.63 35.76 o 6 1 0 2.70 2.60 1.66 o 7 1 0 404.40 419.00 26.71 o -6 2 0 167.33 179.29 14.72 o -5 2 0 22.13 22.31 5.97 o -4 2 0 741.78 666.25 32.11 o -3 2 0 185.92 165.75 6.61 o -2 2 0 2297.19 2274.82 85.42 o -1 2 0 16.47 17.76 1.30 o 0 2 0 1318.16 1369.09 48.12 o 1 2 0 554.58 774.33 27.54 o 3 2 0 93.94 94.81 29.93 o 4 2 0 1726.69 1533.97 86.27 o 5 2 0 7.31 2.31 2.49 o 6 2 0 167.17 155.07 28.16 o 7 2 0 11.26 10.90 3.78 o -5 3 0 47.08 33.23 10.91 o -4 3 0 18.04 17.07 2.95 o -3 3 0 893.97 786.20 77.36 o -2 3 0 209.70 215.46 8.22 o -1 3 0 1903.15 2097.76 85.00 o 0 3 0 94.82 96.45 4.94 o 1 3 0 1366.30 1661.48 58.08 o 2 3 0 431.00 365.92 27.41 o 3 3 0 3669.01 3442.73 381.32 o 4 3 0 184.49 195.47 31.98 o 5 3 0 163.23 177.10 20.53 o 6 3 0 7.35 6.04 3.42 o 7 3 0 198.08 200.94 19.79 o -4 4 0 220.48 208.42 11.94 o -3 4 0 101.16 99.73 5.44 o -2 4 0 278.29 282.82 10.31 o -1 4 0 267.30 298.73 13.30 o 0 4 0 1794.05 1858.04 73.87 o 1 4 0 512.86 589.23 25.15 o 2 4 0 929.79 980.96 73.47 o 3 4 0 148.43 184.77 12.95 o 4 4 0 907.80 946.23 65.04 o 5 4 0 12.38 18.48 5.44 o 6 4 0 500.71 422.36 45.59 o 7 4 0 21.14 14.05 6.39 o -4 5 0 56.87 48.01 6.55 o -3 5 0 574.26 517.95 21.73 o -2 5 0 12.55 13.00 1.99 o -1 5 0 356.79 405.99 20.03 o 0 5 0 1.81 1.64 1.81 o 1 5 0 1452.90 1561.73 64.52 o 2 5 0 16.96 17.70 3.52 o 3 5 0 191.94 192.13 23.29 o 4 5 0 32.11 29.74 8.62 o 5 5 0 453.32 420.52 39.20 o 6 5 0 3.42 6.05 4.62 o 7 5 0 333.77 374.22 38.04 o -2 6 0 378.39 375.62 15.50 o -1 6 0 67.15 65.54 9.34 o 0 6 0 457.96 542.09 35.12 o 1 6 0 257.00 245.98 23.11 o 2 6 0 487.51 493.74 31.10 o 3 6 0 10.28 10.32 3.94 o 4 6 0 643.22 587.67 43.52 o 5 6 0 74.16 80.25 12.44 o 6 6 0 251.75 294.47 34.54 o 7 6 0 3.64 2.12 4.13 o -1 7 0 220.96 240.88 12.78 o 0 7 0 0.85 0.09 1.64 o 1 7 0 52.78 95.30 18.96 o 2 7 0 41.56 46.60 8.01 o 3 7 0 640.24 626.27 108.50 o 4 7 0 9.34 15.99 6.82 o 5 7 0 320.32 312.64 46.51 o 6 7 0 0.88 0.81 3.75 o 1 8 0 9.10 13.90 10.02 o 2 8 0 70.48 61.64 14.22 o 3 8 0 21.93 11.89 9.92 o 4 8 0 251.61 231.37 23.49 o 5 8 0 2.24 4.66 5.07 o -4 -8 1 12.60 5.20 7.12 o -3 -8 1 264.96 232.33 20.25 o -2 -8 1 2.35 2.85 4.44 o -6 -7 1 54.61 50.29 12.26 o -5 -7 1 37.66 39.97 11.13 o -4 -7 1 366.60 334.80 31.56 o -3 -7 1 0.43 0.00 3.03 o -2 -7 1 417.34 550.01 104.40 o -1 -7 1 3.97 3.89 3.65 o 0 -7 1 84.44 99.14 20.48 o 1 -7 1 8.43 3.03 2.10 o -6 -6 1 9.47 8.14 7.81 o -5 -6 1 404.62 394.99 39.06 o -4 -6 1 1.13 0.42 2.33 o -3 -6 1 573.52 544.14 31.72 o -2 -6 1 70.26 71.48 9.33 o -1 -6 1 681.23 785.11 34.37 o 0 -6 1 231.91 264.43 30.50 o 1 -6 1 112.91 125.96 11.19 o 2 -6 1 31.40 19.90 3.22 o -7 -5 1 4.75 3.09 4.03 o -6 -5 1 79.94 59.79 12.39 o -5 -5 1 1.11 0.69 2.97 o -4 -5 1 904.82 856.97 75.67 o -3 -5 1 7.49 5.47 3.76 o -2 -5 1 358.43 447.81 43.38 o -1 -5 1 42.69 45.09 5.75 o 0 -5 1 985.44 1029.08 44.32 o 1 -5 1 257.89 271.28 19.45 o 2 -5 1 439.19 448.43 18.09 o 3 -5 1 7.05 7.36 2.58 o 4 -5 1 187.81 184.44 9.48 o -7 -4 1 215.73 208.04 23.91 o -6 -4 1 32.49 23.50 12.48 o -5 -4 1 313.34 273.67 21.98 o -4 -4 1 69.16 53.46 9.62 o -3 -4 1 1678.64 1936.95 103.51 o -2 -4 1 238.58 280.54 36.55 o -1 -4 1 408.76 287.99 20.59 o 0 -4 1 8.20 6.90 2.43 o 1 -4 1 883.95 1112.65 44.00 o 2 -4 1 7.79 6.29 1.73 o 3 -4 1 313.95 255.95 14.50 o 4 -4 1 17.31 22.61 2.98 o 5 -4 1 234.21 241.78 12.70 o -7 -3 1 1.82 1.41 2.11 o -6 -3 1 99.69 60.11 23.59 o -5 -3 1 17.49 12.89 7.27 o -4 -3 1 1351.52 1426.32 107.84 o -3 -3 1 10.58 13.65 3.26 o -2 -3 1 2490.39 2536.81 118.52 o -1 -3 1 524.61 482.42 44.77 o 0 -3 1 2375.98 2672.97 105.99 o 1 -3 1 384.28 439.76 15.22 o 2 -3 1 247.80 221.40 9.58 o 3 -3 1 135.18 116.04 11.66 o 4 -3 1 503.28 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1 365.13 416.39 21.72 o -1 0 1 2872.25 2329.30 130.86 o 1 0 1 4122.28 3418.50 205.64 o 2 0 1 2254.23 2030.52 54.88 o 3 0 1 2190.27 1970.54 54.49 o 4 0 1 124.83 124.07 7.35 o 5 0 1 128.10 110.45 9.09 o 6 0 1 7.39 6.39 2.08 o 7 0 1 190.17 187.64 12.58 o -6 1 1 294.99 294.41 16.96 o -5 1 1 44.10 51.10 4.56 o -4 1 1 360.69 290.67 34.56 o -3 1 1 23.79 23.61 2.69 o -2 1 1 2453.18 2266.58 109.60 o -1 1 1 0.51 1.57 0.63 o 1 1 1 6.72 5.74 0.98 o 2 1 1 11381.80 11784.09 668.50 o 3 1 1 192.60 204.65 20.95 o 4 1 1 242.36 270.07 12.16 o 5 1 1 0.08 0.00 0.96 o 6 1 1 436.12 436.22 28.40 o 7 1 1 32.48 28.68 4.72 o -6 2 1 8.81 7.33 3.69 o -5 2 1 541.98 559.29 21.42 o -4 2 1 4.00 3.90 1.47 o -3 2 1 1354.98 1187.86 29.67 o -2 2 1 4.46 1.77 1.88 o -1 2 1 348.95 268.10 7.77 o 0 2 1 283.01 260.00 11.37 o 1 2 1 1342.53 1672.49 70.26 o 2 2 1 739.41 1006.92 304.07 o 3 2 1 3822.11 3727.13 414.01 o 4 2 1 45.20 120.12 57.45 o 5 2 1 424.34 381.86 26.50 o 6 2 1 11.94 8.25 3.13 o 7 2 1 314.93 375.92 25.34 o 8 2 1 29.23 31.95 6.16 o -5 3 1 66.77 51.18 15.68 o -4 3 1 1039.14 957.99 88.63 o -3 3 1 130.33 131.19 9.85 o -2 3 1 605.21 728.54 26.37 o -1 3 1 134.84 167.45 6.49 o 0 3 1 1797.02 1849.57 90.55 o 1 3 1 3.29 7.29 1.76 o 2 3 1 3031.36 3196.10 145.97 o 3 3 1 93.60 139.64 24.66 o 4 3 1 1030.00 849.44 43.74 o 5 3 1 28.38 19.23 10.50 o 6 3 1 205.76 214.75 15.84 o 7 3 1 60.81 47.49 8.60 o 8 3 1 108.87 87.80 33.72 o -4 4 1 1.82 0.00 0.87 o -3 4 1 162.02 144.74 7.54 o -2 4 1 0.78 0.20 0.84 o -1 4 1 1022.58 1140.33 34.34 o 0 4 1 131.55 148.14 10.25 o 1 4 1 1856.28 2038.36 79.55 o 2 4 1 201.05 201.89 12.71 o 3 4 1 1776.48 1637.47 78.56 o 4 4 1 205.54 181.17 16.91 o 5 4 1 722.83 695.82 41.45 o 6 4 1 9.05 10.17 4.77 o 7 4 1 116.87 119.93 10.33 o 8 4 1 0.48 1.11 1.84 o -3 5 1 97.05 96.76 7.47 o -2 5 1 213.15 215.98 12.80 o -1 5 1 221.81 273.00 11.39 o 0 5 1 1424.79 1540.43 113.44 o 1 5 1 125.84 172.55 11.53 o 2 5 1 318.01 319.43 26.12 o 3 5 1 176.13 182.37 15.50 o 4 5 1 629.17 580.76 53.15 o 5 5 1 96.38 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7.19 o -4 0 2 2426.23 2155.75 89.87 o -3 0 2 18.90 7.85 4.72 o -2 0 2 256.90 245.65 91.46 o -1 0 2 19.50 16.83 2.68 o 0 0 2 3229.73 2876.66 107.09 o 2 0 2 3028.66 2430.60 63.06 o 3 0 2 135.56 150.81 6.73 o 4 0 2 445.29 461.59 48.16 o 5 0 2 0.62 0.00 1.30 o 6 0 2 360.51 352.40 20.60 o 7 0 2 64.68 71.93 7.35 o -6 1 2 5.20 5.35 3.10 o -5 1 2 212.83 206.06 12.93 o -4 1 2 14.36 13.96 3.87 o -3 1 2 2348.98 2261.62 234.50 o -2 1 2 2.20 0.00 1.67 o -1 1 2 1622.87 1384.56 80.08 o 0 1 2 1.15 15.52 5.10 o 1 1 2 2953.75 2942.11 149.29 o 2 1 2 1025.55 1005.76 47.82 o 3 1 2 3171.82 3059.70 98.94 o 4 1 2 58.67 79.99 24.05 o 5 1 2 322.47 285.56 14.94 o 6 1 2 9.83 6.75 3.10 o 7 1 2 220.09 206.40 14.16 o -5 2 2 1.16 1.03 1.36 o -4 2 2 799.70 818.83 79.11 o -3 2 2 153.06 168.33 11.19 o -2 2 2 945.57 769.56 29.12 o -1 2 2 31.08 25.86 3.27 o 1 2 2 1.58 1.86 0.96 o 2 2 2 1173.41 1280.37 77.50 o 3 2 2 225.44 249.16 9.98 o 4 2 2 8840.47 8583.05 451.96 o 5 2 2 0.21 0.65 1.36 o 6 2 2 93.62 112.61 10.93 o 7 2 2 4.73 1.89 2.28 o 8 2 2 99.01 72.53 26.09 o -5 3 2 176.81 161.78 32.74 o -4 3 2 7.78 7.81 7.58 o -3 3 2 1178.94 1009.05 66.08 o -2 3 2 178.75 211.35 11.83 o -1 3 2 2091.57 2067.21 71.00 o 0 3 2 1622.21 1893.40 95.26 o 1 3 2 312.86 275.18 11.78 o 2 3 2 595.64 853.85 102.07 o 3 3 2 1025.52 1103.31 197.58 o 4 3 2 288.80 283.08 24.58 o 5 3 2 1536.16 1485.31 67.82 o 6 3 2 122.33 125.56 11.48 o 7 3 2 178.37 183.48 13.46 o 8 3 2 6.79 9.71 3.92 o -4 4 2 260.59 259.95 27.40 o -3 4 2 76.62 71.08 3.89 o -2 4 2 702.52 760.90 24.50 o -1 4 2 94.73 96.43 5.05 o 0 4 2 1525.86 1631.70 107.41 o 1 4 2 267.23 287.18 12.23 o 2 4 2 2109.90 2257.93 202.30 o 3 4 2 9.17 6.02 6.84 o 4 4 2 1112.30 1175.29 56.84 o 5 4 2 59.05 58.28 9.78 o 6 4 2 186.89 195.00 21.37 o 7 4 2 47.55 42.53 9.84 o 8 4 2 146.55 181.35 19.59 o -3 5 2 522.23 488.31 18.48 o -2 5 2 19.78 15.40 2.65 o -1 5 2 172.96 210.52 11.40 o 0 5 2 39.36 47.62 7.18 o 1 5 2 1166.81 1228.50 70.85 o 2 5 2 27.94 79.39 15.51 o 3 5 2 1631.49 1489.16 76.09 o 4 5 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