#------------------------------------------------------------------------------ #$Date: 2018-01-17 08:25:23 +0200 (Wed, 17 Jan 2018) $ #$Revision: 205307 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020905.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_2020905 _cell_angle_alpha 103.160 _cell_angle_beta 107.480 _cell_angle_gamma 106.690 _cell_length_a 7.1226 _cell_length_b 9.0134 _cell_length_c 9.1203 _exptl_crystal_F_000 267.90 _reflns_d_resolution_high 0.8410 _cod_data_source_file fp3038Isup3.hkl _cod_data_source_block I _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.36 _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 0 143.64 141.68 2.74 o 2 0 0 28.11 30.62 1.56 o 3 0 0 1460.87 1581.03 55.83 o 4 0 0 164.96 153.95 4.28 o 5 0 0 11.97 19.14 3.35 o 6 0 0 191.71 205.98 5.90 o 7 0 0 504.76 510.50 14.18 o -7 1 0 206.31 209.82 6.84 o -6 1 0 85.87 80.76 4.50 o -5 1 0 350.74 361.37 14.03 o -4 1 0 1533.40 1565.00 60.67 o -3 1 0 47.95 50.76 2.82 o -2 1 0 46.76 48.31 2.71 o -1 1 0 4034.84 3725.50 162.69 o 1 1 0 1645.54 1807.35 110.31 o 2 1 0 4334.17 4474.12 153.84 o 3 1 0 174.79 225.75 16.60 o 4 1 0 470.73 507.91 12.69 o 5 1 0 559.79 590.51 11.96 o 6 1 0 106.78 107.85 4.00 o 7 1 0 32.29 32.72 2.53 o -7 2 0 41.70 41.10 3.35 o -6 2 0 391.53 411.41 18.19 o -5 2 0 525.99 499.19 20.06 o -4 2 0 105.15 111.70 5.80 o -3 2 0 586.00 573.96 19.11 o -2 2 0 3259.51 3313.72 150.54 o -1 2 0 330.69 456.74 60.63 o 0 2 0 1941.94 1987.52 55.44 o 1 2 0 4853.13 5072.31 268.30 o 2 2 0 41.35 62.17 5.11 o 3 2 0 547.53 511.75 37.05 o 4 2 0 1070.90 1230.51 43.53 o 5 2 0 156.34 166.20 6.96 o 6 2 0 90.81 84.85 2.76 o -8 3 0 70.95 71.36 4.76 o -7 3 0 135.95 136.82 9.08 o -6 3 0 4.81 3.08 2.70 o -5 3 0 466.90 466.77 20.50 o -4 3 0 903.20 887.67 34.55 o -3 3 0 529.00 532.95 19.00 o -2 3 0 1.91 2.76 1.52 o -1 3 0 121.33 128.44 5.12 o 0 3 0 18.36 17.53 0.83 o 1 3 0 78.99 93.42 4.69 o 2 3 0 1629.09 1660.69 68.50 o 3 3 0 222.26 231.74 15.04 o 4 3 0 14.09 12.24 3.50 o 5 3 0 480.35 512.47 28.25 o 6 3 0 116.56 130.72 17.16 o -8 4 0 103.07 114.97 6.01 o -7 4 0 0.83 2.56 2.28 o -6 4 0 249.19 247.51 14.35 o -5 4 0 760.02 734.40 32.63 o -4 4 0 469.35 465.59 19.66 o -3 4 0 1144.26 1264.04 49.64 o -2 4 0 1715.34 1718.04 47.42 o -1 4 0 127.03 139.14 3.24 o 0 4 0 5.57 4.59 0.60 o 1 4 0 2854.58 2975.89 140.62 o 2 4 0 36.15 32.23 4.14 o 3 4 0 234.87 235.32 14.14 o 4 4 0 1195.74 1264.31 71.31 o 5 4 0 191.02 184.51 15.98 o -8 5 0 0.49 0.06 0.69 o -7 5 0 276.65 279.93 18.13 o -6 5 0 394.07 380.11 20.90 o -5 5 0 105.41 102.85 8.83 o -4 5 0 1096.52 1125.04 49.04 o -3 5 0 2533.93 2718.79 144.77 o -2 5 0 130.87 131.61 5.44 o -1 5 0 46.25 40.29 2.40 o 0 5 0 993.94 945.76 17.77 o 1 5 0 220.01 263.52 12.57 o 2 5 0 26.75 25.38 4.37 o 3 5 0 844.68 837.09 40.90 o 4 5 0 67.24 58.69 8.57 o 5 5 0 42.88 39.58 8.23 o -7 6 0 148.11 140.96 12.97 o -6 6 0 55.28 49.99 7.08 o -5 6 0 280.31 272.34 16.58 o -4 6 0 553.31 530.20 14.88 o -3 6 0 59.61 58.32 3.03 o -2 6 0 911.37 980.43 55.73 o -1 6 0 482.39 461.22 11.85 o 0 6 0 2.54 4.36 0.66 o 1 6 0 704.66 731.71 33.14 o 2 6 0 140.41 156.71 11.76 o 3 6 0 17.20 23.40 5.60 o 4 6 0 48.43 48.67 8.94 o -7 7 0 53.34 50.93 8.28 o -6 7 0 97.54 83.95 13.25 o -5 7 0 51.14 53.38 3.55 o -4 7 0 397.57 451.59 36.47 o -3 7 0 1010.06 946.06 50.91 o -2 7 0 215.95 221.78 7.26 o -1 7 0 427.42 412.63 8.09 o 0 7 0 582.81 566.68 23.71 o 1 7 0 6.51 11.23 3.57 o 2 7 0 1.15 0.00 2.41 o 3 7 0 191.24 196.35 17.45 o -7 8 0 94.10 67.97 47.85 o -6 8 0 9.42 7.90 3.27 o -5 8 0 113.60 101.46 4.38 o -4 8 0 336.75 376.56 34.61 o -3 8 0 0.23 0.39 0.82 o -2 8 0 340.79 316.04 10.51 o -1 8 0 665.47 713.57 39.94 o 0 8 0 18.35 16.29 1.41 o 1 8 0 167.08 200.11 15.24 o 2 8 0 494.10 518.98 32.53 o -6 9 0 97.29 77.60 51.29 o -5 9 0 119.58 115.56 5.12 o -4 9 0 0.60 1.07 0.78 o -3 9 0 66.59 67.87 3.46 o -2 9 0 516.67 471.40 22.25 o -1 9 0 43.58 41.16 4.56 o 0 9 0 346.36 329.61 9.88 o 1 9 0 352.46 420.13 27.02 o -5 10 0 4.24 3.17 1.05 o -4 10 0 85.90 87.52 3.98 o -3 10 0 102.01 100.35 9.01 o -2 10 0 2.02 2.12 1.28 o -1 10 0 46.35 42.80 2.89 o 1 -10 1 29.74 28.59 5.83 o 2 -10 1 182.56 185.60 9.36 o 3 -10 1 158.75 149.31 7.48 o 4 -10 1 1.69 3.63 1.91 o 5 -10 1 175.29 172.06 13.49 o -1 -9 1 138.57 157.31 13.59 o 0 -9 1 1.11 1.44 0.77 o 1 -9 1 332.80 323.26 8.89 o 2 -9 1 226.55 221.78 10.95 o 3 -9 1 17.34 14.84 2.71 o 4 -9 1 365.14 389.19 24.49 o 5 -9 1 298.63 289.31 14.33 o 6 -9 1 19.85 21.75 4.44 o -2 -8 1 106.50 108.13 11.26 o -1 -8 1 212.41 224.81 14.78 o 0 -8 1 639.63 635.95 23.85 o 1 -8 1 222.00 208.54 6.07 o 2 -8 1 4.60 3.20 1.63 o 3 -8 1 251.41 238.19 14.54 o 4 -8 1 84.75 73.80 6.39 o 5 -8 1 33.54 33.33 4.09 o 6 -8 1 314.99 293.91 12.71 o 7 -8 1 111.99 116.67 9.82 o -3 -7 1 1.21 0.00 1.96 o -2 -7 1 272.13 289.20 17.48 o -1 -7 1 152.54 162.34 12.00 o 0 -7 1 4.43 3.76 0.78 o 1 -7 1 1295.73 1395.75 83.67 o 2 -7 1 147.84 205.22 30.97 o 3 -7 1 111.52 102.54 2.93 o 4 -7 1 163.93 147.82 11.64 o 5 -7 1 597.76 600.81 31.76 o 6 -7 1 55.42 58.35 4.53 o 7 -7 1 125.62 117.09 9.32 o -4 -6 1 158.31 161.11 15.12 o -3 -6 1 547.36 581.95 31.41 o -2 -6 1 24.12 26.65 4.83 o -1 -6 1 1.29 1.37 0.50 o 0 -6 1 2269.51 2390.13 75.81 o 1 -6 1 500.45 470.67 12.82 o 2 -6 1 197.89 194.25 5.57 o 3 -6 1 1228.87 1412.72 64.58 o 4 -6 1 298.79 322.40 17.11 o 5 -6 1 5.94 2.80 1.65 o 6 -6 1 153.20 169.84 4.71 o 7 -6 1 455.95 447.34 11.01 o -5 -5 1 117.93 126.07 13.43 o -4 -5 1 991.12 1094.32 55.99 o -3 -5 1 35.11 37.08 5.57 o -2 -5 1 11.02 10.73 2.87 o -1 -5 1 174.29 152.49 9.93 o 0 -5 1 582.98 583.88 22.19 o 1 -5 1 551.96 526.47 11.65 o 2 -5 1 1818.01 1702.30 54.90 o 3 -5 1 318.16 306.59 10.77 o 4 -5 1 1.35 0.44 1.41 o 5 -5 1 246.15 260.57 15.40 o 6 -5 1 213.12 227.07 13.10 o 7 -5 1 5.38 5.30 1.32 o -6 -4 1 36.31 39.06 8.07 o -5 -4 1 392.49 401.67 24.60 o -4 -4 1 296.10 311.99 18.00 o -3 -4 1 948.51 1010.87 44.33 o -2 -4 1 587.34 594.29 23.26 o -1 -4 1 32.02 35.32 3.76 o 0 -4 1 1061.71 1071.24 38.37 o 1 -4 1 136.43 109.68 2.09 o 2 -4 1 710.09 888.54 23.72 o 3 -4 1 27.45 34.47 3.57 o 4 -4 1 719.99 772.69 32.26 o 5 -4 1 68.28 48.90 31.57 o 6 -4 1 1.36 0.92 0.61 o 7 -4 1 127.29 128.24 5.28 o -6 -3 1 65.66 67.32 9.12 o -5 -3 1 18.49 18.98 4.65 o -4 -3 1 1136.31 1309.40 60.02 o -3 -3 1 2050.92 2280.95 105.87 o -2 -3 1 17.49 21.96 1.27 o -1 -3 1 50.27 42.10 2.07 o 0 -3 1 6.63 7.00 0.78 o 1 -3 1 66.03 66.18 2.96 o 3 -3 1 399.68 346.65 12.80 o 4 -3 1 254.26 296.30 12.84 o 5 -3 1 516.72 555.10 40.71 o 6 -3 1 128.05 122.04 4.56 o 7 -3 1 65.11 58.80 3.78 o -7 -2 1 26.38 24.37 6.16 o -6 -2 1 161.84 165.51 5.04 o -5 -2 1 190.49 213.69 13.20 o -4 -2 1 117.30 134.99 4.02 o -3 -2 1 2.59 1.47 0.51 o -2 -2 1 5331.93 5704.53 209.81 o -1 -2 1 3079.83 2664.93 89.38 o 0 -2 1 1.98 19.44 10.44 o 1 -2 1 12178.34 10877.34 769.85 o 3 -2 1 241.89 246.68 8.86 o 4 -2 1 1907.98 2015.10 59.87 o 5 -2 1 240.47 254.45 5.88 o 6 -2 1 66.99 69.47 3.03 o 7 -2 1 18.59 17.06 1.90 o -7 -1 1 249.90 259.45 17.25 o -6 -1 1 235.55 247.18 10.14 o -5 -1 1 20.23 20.58 2.68 o -4 -1 1 30.66 31.54 2.61 o -3 -1 1 7380.81 7696.04 472.60 o -2 -1 1 1142.10 1175.65 35.85 o -1 -1 1 113.56 102.19 3.22 o 1 -1 1 1822.11 1836.46 43.61 o 2 -1 1 582.66 615.65 12.61 o 3 -1 1 1463.28 1438.77 29.15 o 4 -1 1 1234.64 1268.28 27.97 o 5 -1 1 80.33 86.69 3.08 o 6 -1 1 526.52 548.55 14.10 o 7 -1 1 151.16 162.84 5.62 o -7 0 1 463.99 462.86 20.07 o -6 0 1 9.45 6.41 2.27 o -5 0 1 384.69 388.74 13.86 o -4 0 1 247.88 236.43 6.63 o -3 0 1 131.56 133.06 4.95 o -2 0 1 1227.35 1298.54 29.68 o -1 0 1 1615.77 1726.12 156.17 o 1 0 1 1997.38 1974.33 35.92 o 2 0 1 1298.14 1356.53 32.73 o 3 0 1 1303.26 1354.42 28.32 o 4 0 1 485.94 502.59 10.69 o 5 0 1 915.47 969.53 23.40 o 6 0 1 2.48 3.07 0.90 o 7 0 1 4.26 4.14 1.40 o -7 1 1 77.30 73.58 4.39 o -6 1 1 422.09 417.16 17.14 o -5 1 1 3.15 7.45 2.53 o -4 1 1 0.19 1.17 0.70 o -3 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108.52 5.06 o 2 -10 2 263.66 263.78 11.12 o 3 -10 2 0.06 0.60 1.45 o 4 -10 2 132.19 131.16 8.44 o 5 -10 2 172.26 154.21 10.72 o -1 -9 2 82.98 82.40 8.62 o 0 -9 2 146.64 162.08 15.98 o 1 -9 2 31.59 31.61 3.39 o 2 -9 2 76.29 76.69 2.74 o 3 -9 2 125.30 135.76 7.26 o 4 -9 2 346.50 336.77 17.97 o 5 -9 2 62.29 60.12 6.25 o 6 -9 2 198.04 191.22 12.80 o -3 -8 2 17.61 24.37 8.40 o -2 -8 2 695.22 747.71 38.97 o -1 -8 2 85.31 86.62 4.98 o 0 -8 2 80.91 99.73 15.01 o 1 -8 2 412.50 409.46 11.14 o 2 -8 2 287.59 257.28 13.84 o 3 -8 2 103.49 97.93 5.79 o 4 -8 2 303.61 286.42 14.18 o 5 -8 2 436.05 416.77 18.95 o 6 -8 2 63.76 64.18 6.92 o -4 -7 2 40.66 45.67 8.56 o -3 -7 2 494.17 540.48 37.65 o -2 -7 2 87.45 99.37 8.91 o -1 -7 2 5.54 4.66 1.05 o 0 -7 2 844.61 885.87 98.58 o 1 -7 2 519.81 629.85 121.54 o 2 -7 2 80.92 71.15 10.21 o 3 -7 2 143.82 139.57 6.98 o 4 -7 2 564.31 560.29 26.03 o 5 -7 2 8.60 9.64 2.75 o 6 -7 2 251.02 226.27 12.52 o 7 -7 2 270.81 274.29 21.87 o -4 -6 2 127.00 120.90 12.13 o -3 -6 2 393.98 403.31 27.02 o -2 -6 2 662.25 598.00 82.05 o -1 -6 2 651.26 578.68 57.05 o 0 -6 2 376.26 429.38 55.32 o 1 -6 2 173.15 231.00 38.35 o 2 -6 2 153.70 156.13 8.65 o 3 -6 2 316.29 303.30 15.55 o 4 -6 2 55.72 57.64 4.70 o 5 -6 2 151.32 142.70 8.22 o 6 -6 2 236.23 239.95 24.66 o 7 -6 2 0.07 0.60 1.69 o -5 -5 2 325.24 327.14 22.96 o -4 -5 2 257.38 262.78 17.24 o -3 -5 2 478.82 548.47 26.30 o -2 -5 2 227.02 221.15 23.20 o -1 -5 2 258.98 290.26 13.77 o 0 -5 2 161.08 153.42 4.55 o 1 -5 2 890.90 1084.54 155.30 o 2 -5 2 31.33 34.95 3.65 o 3 -5 2 59.45 71.14 5.80 o 4 -5 2 27.79 27.84 3.06 o 5 -5 2 178.66 163.09 8.23 o 6 -5 2 84.57 91.80 5.16 o 7 -5 2 89.34 95.91 4.22 o -6 -4 2 239.43 253.73 19.86 o -5 -4 2 32.70 38.34 6.84 o -4 -4 2 67.75 73.68 7.76 o -3 -4 2 398.90 412.96 16.97 o -2 -4 2 275.85 260.85 10.26 o -1 -4 2 1943.57 2056.14 57.13 o 0 -4 2 1122.69 1077.13 45.95 o 1 -4 2 414.83 435.39 8.73 o 2 -4 2 5153.03 5894.50 348.49 o 3 -4 2 285.23 266.72 11.85 o 4 -4 2 128.30 134.70 9.54 o 5 -4 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