#------------------------------------------------------------------------------ #$Date: 2019-05-16 07:29:43 +0300 (Thu, 16 May 2019) $ #$Revision: 215191 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021622.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_2021622 _cell_angle_alpha 64.870 _cell_angle_beta 73.100 _cell_angle_gamma 80.710 _cell_length_a 8.5888 _cell_length_b 11.3720 _cell_length_c 11.6600 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7603 _cod_data_source_file lg3237Isup2.hkl _cod_data_source_block I _shelx_title ' p in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.17 _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 0 521.14 594.73 4.18 o 2 0 0 5.72 12.89 2.36 o 3 0 0 1217.33 1165.24 8.66 o 4 0 0 1641.08 1554.98 28.23 o 5 0 0 1902.05 1952.24 32.00 o 6 0 0 1890.13 1879.31 26.85 o 7 0 0 1042.21 1024.48 33.54 o 8 0 0 1.41 5.30 4.84 o 9 0 0 823.89 774.12 44.72 o 10 0 0 628.20 634.35 55.25 o -10 1 0 80.81 78.00 19.08 o -9 1 0 753.20 735.72 26.53 o -8 1 0 355.73 367.17 19.23 o -7 1 0 513.85 486.90 29.99 o -6 1 0 380.49 332.65 16.17 o -5 1 0 5104.79 5205.62 54.30 o -4 1 0 586.24 636.11 9.98 o -3 1 0 2129.23 2203.56 17.04 o -2 1 0 3281.01 3008.16 24.96 o -1 1 0 2302.26 2166.67 10.75 o 0 1 0 3289.17 3235.33 18.98 o 1 1 0 1512.69 1628.82 11.89 o 2 1 0 149.10 120.33 2.66 o 3 1 0 297.19 225.92 5.22 o 4 1 0 2076.45 2127.40 27.65 o 5 1 0 1136.22 1180.57 22.40 o 6 1 0 402.40 403.89 14.00 o 7 1 0 1007.40 1085.83 66.33 o 8 1 0 165.44 162.12 17.02 o 9 1 0 121.93 102.49 20.73 o 10 1 0 319.67 342.68 50.64 o -10 2 0 171.65 114.11 47.81 o -9 2 0 102.03 84.97 15.88 o -8 2 0 1329.80 1298.56 58.11 o -7 2 0 1061.39 1030.86 25.41 o -6 2 0 34.21 35.13 11.46 o -5 2 0 5456.35 5492.31 91.16 o -4 2 0 3765.16 3930.37 36.94 o -3 2 0 358.20 371.63 5.30 o -2 2 0 3251.42 2949.76 15.83 o -1 2 0 386.23 436.33 6.07 o 0 2 0 230.35 224.67 4.16 o 2 2 0 6197.54 5928.00 95.85 o 3 2 0 633.58 568.87 10.88 o 4 2 0 725.67 729.70 18.08 o 5 2 0 4592.14 4833.87 91.10 o 6 2 0 833.48 809.48 35.72 o 7 2 0 0.42 9.84 8.75 o 8 2 0 977.94 1075.44 41.47 o 9 2 0 24.97 22.39 11.75 o 10 2 0 103.11 78.26 21.47 o -10 3 0 164.67 208.69 68.93 o -9 3 0 276.05 267.98 16.97 o -8 3 0 194.73 211.37 18.50 o -7 3 0 268.77 312.79 12.48 o -6 3 0 811.22 810.96 22.88 o -5 3 0 79.51 86.96 6.01 o -4 3 0 4062.93 4113.47 38.94 o -3 3 0 3939.47 3892.38 31.34 o -2 3 0 2169.36 2181.58 16.94 o -1 3 0 3465.36 3341.93 16.93 o 0 3 0 33.14 47.68 2.87 o 1 3 0 12.29 22.44 2.98 o 2 3 0 8440.98 8223.06 65.27 o 3 3 0 9042.83 9200.51 82.18 o 4 3 0 30.83 33.43 11.45 o 5 3 0 8.91 14.44 6.49 o 6 3 0 1152.11 1188.25 44.65 o 7 3 0 399.91 406.94 45.47 o 8 3 0 198.00 198.93 33.67 o 9 3 0 683.13 665.32 44.53 o 10 3 0 77.69 52.91 16.46 o -10 4 0 10.64 6.96 4.51 o -9 4 0 285.36 269.57 17.73 o -8 4 0 115.37 133.12 14.25 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2662.35 54.18 o 8 5 0 1007.03 1022.03 53.24 o 9 5 0 79.57 90.02 20.06 o 10 5 0 108.07 99.74 40.10 o -9 6 0 139.50 146.54 17.29 o -8 6 0 367.71 404.40 20.30 o -7 6 0 587.42 599.30 33.04 o -6 6 0 601.30 581.76 24.63 o -5 6 0 2.56 8.10 2.88 o -4 6 0 650.67 642.56 23.84 o -3 6 0 274.18 247.92 9.31 o -2 6 0 2973.78 3029.41 26.04 o -1 6 0 3503.76 3726.37 27.54 o 0 6 0 5732.01 5906.82 44.96 o 1 6 0 523.35 542.51 14.42 o 2 6 0 2337.39 2374.17 21.88 o 3 6 0 915.26 978.07 19.63 o 4 6 0 87.72 95.41 14.23 o 5 6 0 1150.52 1238.33 38.11 o 6 6 0 1985.79 2066.81 96.57 o 7 6 0 17.10 23.00 10.49 o 8 6 0 532.34 449.79 25.80 o 9 6 0 480.11 434.10 42.27 o -8 7 0 109.41 89.27 28.95 o -7 7 0 280.88 306.89 18.24 o -6 7 0 767.75 828.73 34.76 o -5 7 0 53.55 72.63 8.53 o -4 7 0 901.00 883.42 28.50 o -3 7 0 1216.97 1193.75 20.21 o -2 7 0 0.96 3.70 2.02 o -1 7 0 848.88 820.79 19.98 o 0 7 0 1980.14 1962.50 30.92 o 1 7 0 3518.23 3461.28 35.35 o 2 7 0 203.25 192.97 7.42 o 3 7 0 1685.30 1725.00 45.85 o 4 7 0 731.75 788.77 29.97 o 5 7 0 552.31 519.64 38.78 o 6 7 0 467.82 482.16 36.67 o 7 7 0 331.91 349.62 34.93 o 8 7 0 69.60 63.96 15.08 o 9 7 0 366.71 380.83 31.51 o -8 8 0 225.84 231.12 31.00 o -7 8 0 5.30 11.26 5.42 o -6 8 0 183.37 184.03 20.31 o -5 8 0 1618.95 1677.90 28.95 o -4 8 0 375.29 359.72 14.29 o -3 8 0 83.55 92.35 8.85 o -2 8 0 2282.05 2323.29 46.13 o -1 8 0 70.15 68.74 5.49 o 0 8 0 814.90 804.80 18.75 o 1 8 0 1493.35 1459.20 24.15 o 2 8 0 423.59 394.17 20.40 o 3 8 0 458.84 413.59 14.35 o 4 8 0 1517.17 1558.20 42.63 o 5 8 0 935.02 915.41 29.76 o 6 8 0 15.63 13.82 6.63 o 7 8 0 435.29 405.38 20.57 o 8 8 0 189.69 192.27 41.83 o -7 9 0 349.41 344.20 50.29 o -6 9 0 8.50 5.32 6.53 o -5 9 0 611.07 549.72 33.03 o -4 9 0 955.90 1010.41 26.27 o -3 9 0 210.09 205.24 8.26 o -2 9 0 2.60 5.46 3.02 o -1 9 0 282.69 327.93 18.57 o 0 9 0 108.13 97.72 7.98 o 1 9 0 810.67 777.63 22.62 o 2 9 0 1988.50 2011.40 40.41 o 3 9 0 1180.80 1213.74 51.23 o 4 9 0 252.90 234.29 30.41 o 5 9 0 564.30 624.08 28.31 o 6 9 0 79.51 109.83 11.82 o 7 9 0 42.39 51.01 9.50 o 8 9 0 159.83 164.39 19.33 o -6 10 0 120.20 121.70 45.14 o -5 10 0 16.48 22.29 14.66 o -4 10 0 1067.74 1159.83 65.55 o -3 10 0 294.75 306.46 72.58 o -2 10 0 256.26 271.76 24.95 o -1 10 0 827.03 803.34 27.18 o 0 10 0 831.27 887.72 32.43 o 1 10 0 0.12 2.35 3.50 o 2 10 0 43.73 54.15 14.33 o 3 10 0 1175.89 1169.11 21.96 o 4 10 0 126.11 133.82 18.82 o 5 10 0 526.89 666.92 29.87 o 6 10 0 346.37 458.41 58.72 o 7 10 0 77.20 57.59 21.12 o -5 11 0 172.22 122.16 44.95 o -4 11 0 28.53 20.37 10.44 o -3 11 0 197.13 184.58 29.50 o -2 11 0 1461.08 1550.02 49.82 o -1 11 0 48.86 53.71 15.87 o 0 11 0 193.44 200.33 14.53 o 1 11 0 336.28 325.38 48.60 o 2 11 0 37.07 37.69 10.86 o 3 11 0 158.55 179.52 50.85 o 4 11 0 565.05 530.05 42.42 o 5 11 0 0.42 5.99 8.57 o 6 11 0 169.03 178.77 23.18 o -4 12 0 23.73 21.21 25.80 o -3 12 0 71.01 46.40 23.88 o -2 12 0 672.05 642.38 77.35 o -1 12 0 476.76 527.75 36.94 o 0 12 0 15.78 13.34 18.36 o 1 12 0 291.67 265.23 22.24 o 2 12 0 271.34 282.21 50.29 o 3 12 0 3.51 11.28 6.79 o 4 12 0 286.92 210.66 58.86 o 5 12 0 375.52 342.14 37.37 o -2 13 0 35.67 53.71 35.16 o -1 13 0 680.68 719.73 50.99 o 0 13 0 249.06 213.89 59.65 o 1 13 0 14.18 24.96 9.93 o 2 13 0 361.77 384.57 32.54 o 3 13 0 167.42 105.03 38.40 o 0 -13 1 169.07 118.00 55.86 o -4 -12 1 305.20 379.93 55.81 o -3 -12 1 1.46 9.32 8.33 o -2 -12 1 318.09 286.42 27.44 o -1 -12 1 93.56 102.06 21.90 o 0 -12 1 8.38 6.51 8.80 o 1 -12 1 489.93 550.93 54.92 o 2 -12 1 367.46 381.85 54.22 o 4 -12 1 98.76 110.88 40.88 o -5 -11 1 98.36 100.06 44.95 o -4 -11 1 348.89 384.10 67.89 o -3 -11 1 214.59 138.51 35.87 o -2 -11 1 12.30 9.76 4.72 o -1 -11 1 324.21 297.69 33.15 o 0 -11 1 64.21 49.21 16.73 o 1 -11 1 94.58 79.44 16.95 o 2 -11 1 595.45 664.39 30.25 o 3 -11 1 474.04 561.51 39.52 o 4 -11 1 0.27 7.40 7.73 o 5 -11 1 399.02 511.23 42.61 o -7 -10 1 130.49 97.35 47.99 o -6 -10 1 436.98 453.54 48.65 o -5 -10 1 25.09 22.24 16.44 o -4 -10 1 154.20 177.04 23.83 o -3 -10 1 578.62 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17.45 9.31 o 2 5 13 7.12 23.77 11.57 o 3 5 13 736.49 691.60 27.96 o 4 5 13 257.93 218.06 38.49 o 5 5 13 20.38 41.45 13.53 o 6 5 13 27.32 25.62 7.94 o 7 5 13 38.25 41.21 13.72 o 8 5 13 14.89 11.22 6.20 o -2 6 13 161.17 143.80 42.47 o -1 6 13 11.50 15.79 13.84 o 0 6 13 21.16 27.85 10.33 o 1 6 13 191.28 175.32 15.76 o 2 6 13 3.11 18.15 7.54 o 3 6 13 92.37 86.78 24.97 o 4 6 13 401.32 484.51 27.15 o 5 6 13 364.44 388.13 18.80 o 6 6 13 39.60 26.41 9.78 o 7 6 13 40.54 49.67 15.24 o 8 6 13 58.83 22.54 15.43 o -2 7 13 83.02 90.32 28.19 o -1 7 13 201.25 185.66 48.79 o 0 7 13 6.81 2.47 4.84 o 1 7 13 113.94 98.49 12.37 o 2 7 13 155.43 138.89 28.56 o 3 7 13 77.84 98.61 13.05 o 4 7 13 194.14 226.18 18.96 o 5 7 13 360.31 356.78 19.08 o 6 7 13 334.97 328.32 38.09 o 7 7 13 2.00 28.55 21.45 o 8 7 13 129.58 135.99 31.79 o -2 8 13 0.99 17.79 8.43 o -1 8 13 310.46 349.68 85.59 o 0 8 13 201.91 201.30 56.89 o 1 8 13 173.25 188.06 15.04 o 2 8 13 27.87 33.47 10.57 o 3 8 13 34.89 50.11 12.62 o 4 8 13 30.53 17.24 7.78 o 5 8 13 98.47 82.97 24.85 o 6 8 13 855.39 964.65 62.78 o 7 8 13 41.40 64.89 21.98 o 8 8 13 54.29 47.04 21.91 o -2 9 13 135.22 139.40 28.14 o -1 9 13 49.09 20.32 17.84 o 0 9 13 59.72 79.74 27.16 o 1 9 13 387.23 342.10 92.76 o 2 9 13 34.47 34.48 7.78 o 3 9 13 91.80 94.42 10.39 o 4 9 13 152.87 177.53 34.11 o 5 9 13 2.88 15.53 8.32 o 6 9 13 145.98 86.67 39.43 o 7 9 13 355.34 421.12 49.35 o -1 10 13 75.19 100.77 40.03 o 0 10 13 52.71 56.47 29.03 o 1 10 13 303.12 267.08 30.34 o 2 10 13 267.27 233.70 62.46 o 3 10 13 1.59 12.07 6.53 o 4 10 13 32.29 32.89 7.98 o 5 10 13 75.67 59.78 14.14 o 6 10 13 12.53 42.51 28.54 o 7 10 13 251.81 244.14 20.16 o 0 11 13 73.72 90.79 23.08 o 1 11 13 12.86 28.94 14.33 o 2 11 13 516.84 410.13 100.77 o 3 11 13 297.12 233.51 52.35 o 4 11 13 219.45 187.42 22.09 o 5 11 13 24.81 54.69 14.46 o 6 11 13 24.70 27.48 18.61 o 1 12 13 97.21 57.55 27.39 o 2 12 13 48.29 24.72 19.34 o 3 12 13 194.45 164.31 47.39 o 4 12 13 160.36 139.02 59.14 o 5 12 13 2.12 66.07 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51.05 17.07 o -1 6 14 12.13 17.79 21.07 o 0 6 14 28.03 17.89 13.95 o 1 6 14 6.49 27.20 11.59 o 2 6 14 2.05 6.29 5.86 o 3 6 14 86.26 86.52 15.82 o 4 6 14 467.83 485.24 65.79 o 5 6 14 50.58 84.60 12.16 o 6 6 14 5.23 15.67 7.67 o 7 6 14 131.71 171.84 40.90 o -1 7 14 158.21 168.94 51.23 o 0 7 14 90.46 74.25 11.87 o 1 7 14 45.13 44.34 9.78 o 2 7 14 113.21 103.15 27.53 o 3 7 14 6.06 18.63 9.13 o 4 7 14 183.14 218.49 22.19 o 5 7 14 221.89 212.61 15.74 o 6 7 14 71.70 77.29 10.38 o 7 7 14 48.89 59.46 12.34 o 0 8 14 396.01 372.91 90.04 o 1 8 14 7.30 19.10 7.45 o 2 8 14 11.67 30.54 7.41 o 3 8 14 24.74 16.31 12.15 o 4 8 14 11.14 22.44 12.67 o 5 8 14 99.90 72.39 23.55 o 6 8 14 278.67 296.65 17.10 o 7 8 14 35.21 9.79 8.15 o 0 9 14 125.91 129.09 46.78 o 1 9 14 325.17 301.17 29.36 o 2 9 14 29.14 71.22 27.95 o 3 9 14 17.00 21.82 10.54 o 4 9 14 46.81 16.77 7.94 o 5 9 14 20.89 40.18 12.60 o 6 9 14 68.20 65.29 20.87 o 1 10 14 390.32 437.66 50.90 o 2 10 14 194.17 170.16 51.93 o 3 10 14 7.32 39.24 19.01 o 4 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