#------------------------------------------------------------------------------ #$Date: 2016-10-19 04:14:23 +0300 (Wed, 19 Oct 2016) $ #$Revision: 187403 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/18/2241887.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_2241887 _cell_angle_alpha 90.000 _cell_angle_beta 103.538 _cell_angle_gamma 90.000 _cell_length_a 14.2527 _cell_length_b 4.7524 _cell_length_c 17.6489 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8301 _cod_data_source_file hb7614Isup2.hkl _cod_data_source_block I _shelx_title ' F01070 - EXOR New: P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 157.96 _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 2933.69 3164.73 54.27 o 4 0 0 4429.11 4666.49 73.83 o 6 0 0 1304.39 1332.14 21.50 o 8 0 0 33.14 33.36 1.25 o 10 0 0 51.44 58.33 2.46 o 12 0 0 1274.60 1424.66 37.83 o 14 0 0 1213.74 1519.21 41.51 o 16 0 0 27.66 29.05 3.85 o 1 1 0 59.15 46.78 0.71 o 2 1 0 556.39 531.30 4.36 o 3 1 0 609.59 601.66 4.54 o 4 1 0 163.38 149.64 1.38 o 5 1 0 1.03 0.54 0.21 o 6 1 0 183.35 177.68 1.94 o 7 1 0 38.41 42.19 0.83 o 8 1 0 106.78 98.85 1.53 o 9 1 0 23.79 21.26 0.88 o 10 1 0 0.00 0.22 0.44 o 11 1 0 270.98 289.94 5.91 o 12 1 0 336.57 385.04 8.29 o 13 1 0 369.55 429.00 8.71 o 14 1 0 8.84 10.34 1.34 o 15 1 0 2.85 4.18 0.77 o 16 1 0 0.01 0.46 0.57 o 0 2 0 986.92 917.81 11.19 o 1 2 0 24.58 23.27 0.39 o 2 2 0 446.41 481.78 4.29 o 3 2 0 1647.91 1742.47 17.41 o 4 2 0 353.67 351.84 3.62 o 5 2 0 165.97 163.51 1.68 o 6 2 0 121.40 120.13 1.83 o 7 2 0 315.60 316.27 4.43 o 8 2 0 20.86 20.90 0.87 o 9 2 0 3.67 5.29 1.06 o 10 2 0 15.90 19.18 1.51 o 11 2 0 98.79 118.04 3.34 o 12 2 0 127.65 141.56 4.06 o 13 2 0 21.46 25.28 1.73 o 14 2 0 5.72 7.57 1.06 o 15 2 0 4.07 3.70 0.72 o 1 3 0 0.37 0.44 0.35 o 2 3 0 1417.75 1478.20 17.33 o 3 3 0 16.06 21.91 0.94 o 4 3 0 180.81 178.65 3.35 o 5 3 0 45.45 45.05 1.58 o 6 3 0 5.94 6.90 1.06 o 7 3 0 4.51 4.62 0.84 o 8 3 0 11.60 12.72 1.08 o 9 3 0 83.87 89.32 2.49 o 10 3 0 5.95 5.94 1.08 o 11 3 0 6.24 8.75 1.04 o 12 3 0 77.63 85.78 2.68 o 13 3 0 18.78 23.00 1.32 o 14 3 0 61.17 83.87 2.14 o 0 4 0 7.99 7.89 1.39 o 1 4 0 78.48 83.54 2.53 o 2 4 0 52.23 50.42 2.32 o 3 4 0 17.06 13.81 1.21 o 4 4 0 44.79 49.63 2.48 o 5 4 0 0.67 0.99 0.82 o 6 4 0 18.29 17.74 1.90 o 7 4 0 233.04 240.68 5.32 o 8 4 0 12.23 13.97 1.92 o 9 4 0 2.54 1.18 0.74 o 10 4 0 6.70 7.16 1.27 o 11 4 0 4.66 2.89 0.90 o 1 5 0 1.59 1.06 0.71 o 2 5 0 0.43 0.30 0.51 o 3 5 0 5.36 4.67 1.15 o 4 5 0 19.00 17.81 1.80 o 5 5 0 0.10 0.38 0.62 o 6 5 0 57.15 57.96 3.93 o 7 5 0 2.99 1.52 0.62 o 8 5 0 87.21 88.25 5.18 o -15 0 1 637.47 758.79 29.50 o -13 0 1 16.85 22.97 1.88 o -11 0 1 662.31 688.07 19.32 o -9 0 1 256.41 236.58 4.31 o -7 0 1 433.14 381.45 5.99 o -5 0 1 1473.79 1428.88 21.33 o -3 0 1 599.55 570.63 6.35 o -1 0 1 7953.50 8767.31 186.04 o 1 0 1 84.40 62.04 0.66 o 3 0 1 3326.83 3098.24 129.38 o 5 0 1 666.52 632.05 11.01 o 7 0 1 1.75 1.18 0.62 o 9 0 1 113.85 117.47 2.99 o 11 0 1 63.41 65.34 3.73 o 13 0 1 491.50 570.44 15.57 o 15 0 1 16.76 18.57 1.82 o -16 1 1 32.14 40.92 1.72 o -15 1 1 9.05 10.35 1.17 o -14 1 1 26.87 30.87 1.74 o -13 1 1 6.37 5.48 0.95 o -12 1 1 932.37 1011.15 19.99 o -11 1 1 277.50 294.92 5.89 o -10 1 1 1112.29 1169.91 20.85 o -9 1 1 471.78 494.41 7.48 o -8 1 1 149.88 135.36 2.47 o -7 1 1 319.29 305.25 3.48 o -6 1 1 96.63 90.75 1.23 o -5 1 1 17.47 15.75 0.33 o -4 1 1 653.20 612.67 5.11 o -3 1 1 1896.83 2042.93 19.46 o -2 1 1 4820.38 5056.77 58.62 o -1 1 1 489.34 486.11 4.95 o 0 1 1 4012.22 4267.67 49.60 o 1 1 1 17.32 17.95 0.66 o 2 1 1 24951.47 26676.79 452.89 o 3 1 1 3131.67 3545.33 35.70 o 4 1 1 7.04 6.96 0.26 o 5 1 1 1702.58 1863.50 23.43 o 6 1 1 526.20 540.49 5.89 o 7 1 1 219.84 235.25 2.85 o 8 1 1 83.87 81.29 1.61 o 9 1 1 15.40 14.97 0.71 o 10 1 1 8.26 8.71 0.99 o 11 1 1 296.63 336.48 7.39 o 12 1 1 79.75 87.98 2.73 o 13 1 1 2.91 3.79 0.86 o 14 1 1 145.98 171.57 3.93 o 15 1 1 50.49 62.24 2.04 o 16 1 1 10.28 12.45 0.86 o -15 2 1 11.39 12.79 1.34 o -14 2 1 11.32 13.20 1.27 o -13 2 1 12.38 16.51 1.48 o -12 2 1 10.97 13.85 1.25 o -11 2 1 269.98 302.44 6.92 o -10 2 1 68.19 77.41 2.45 o -9 2 1 324.79 330.83 7.64 o -8 2 1 21.13 20.47 1.05 o -7 2 1 147.62 147.00 2.15 o -6 2 1 29.59 27.96 0.92 o -5 2 1 29.55 32.17 0.64 o -4 2 1 455.15 448.70 3.92 o -3 2 1 112.39 117.64 1.21 o -2 2 1 109.48 112.63 1.14 o -1 2 1 1667.87 1764.69 17.43 o 0 2 1 934.74 913.88 8.16 o 1 2 1 285.20 279.60 2.83 o 2 2 1 1323.54 1471.92 14.06 o 3 2 1 619.58 630.28 5.53 o 4 2 1 964.96 968.15 9.39 o 5 2 1 744.91 761.91 8.75 o 6 2 1 17.55 14.60 0.63 o 7 2 1 222.37 222.32 3.56 o 8 2 1 1.29 1.10 0.59 o 9 2 1 45.42 54.04 2.30 o 10 2 1 0.38 0.97 0.82 o 11 2 1 6.97 10.13 1.40 o 12 2 1 86.24 96.32 2.83 o 13 2 1 1.16 1.19 0.61 o 14 2 1 0.03 -0.05 0.44 o 15 2 1 94.73 112.98 2.71 o 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2.96 o -2 4 1 0.05 0.04 0.40 o -1 4 1 23.42 26.54 1.44 o 0 4 1 363.49 375.12 7.08 o 1 4 1 28.09 34.42 1.66 o 2 4 1 45.57 43.90 1.91 o 3 4 1 23.65 27.16 1.64 o 4 4 1 24.92 27.80 1.98 o 5 4 1 50.94 47.18 2.36 o 6 4 1 92.88 89.95 3.95 o 7 4 1 0.11 -0.33 0.60 o 8 4 1 13.55 13.86 1.96 o 9 4 1 22.90 23.48 1.20 o 10 4 1 15.46 15.03 1.23 o 11 4 1 21.46 21.81 2.05 o -8 5 1 8.84 4.74 1.16 o -7 5 1 10.98 7.52 1.31 o -6 5 1 18.98 21.20 1.55 o -5 5 1 8.00 4.07 1.23 o -4 5 1 20.39 21.83 1.36 o -3 5 1 1.53 1.08 0.65 o -2 5 1 19.88 22.73 1.18 o -1 5 1 0.72 0.24 0.41 o 0 5 1 1.17 2.33 0.92 o 1 5 1 0.68 0.13 0.41 o 2 5 1 54.82 54.93 1.84 o 3 5 1 0.00 0.14 0.53 o 4 5 1 83.27 75.23 3.41 o 5 5 1 93.19 97.85 6.00 o 6 5 1 12.92 7.88 1.33 o 7 5 1 13.53 11.91 2.43 o -16 0 2 17.30 19.15 1.92 o -14 0 2 22.19 23.63 2.14 o -12 0 2 70.97 71.70 3.00 o -10 0 2 158.23 150.99 4.64 o -8 0 2 1105.75 1063.10 17.30 o -6 0 2 1091.26 1148.80 13.44 o -4 0 2 595.70 552.82 10.23 o -2 0 2 167.74 164.41 5.50 o 0 0 2 1883.10 1904.65 24.48 o 2 0 2 6945.10 7291.35 135.12 o 4 0 2 727.80 760.62 9.43 o 6 0 2 0.33 0.33 0.37 o 8 0 2 112.32 117.03 2.95 o 10 0 2 12.70 14.56 1.25 o 12 0 2 120.17 135.80 4.99 o 14 0 2 1075.34 1225.57 48.59 o 16 0 2 22.18 18.66 1.84 o -16 1 2 0.03 0.27 0.43 o -15 1 2 17.11 21.06 1.41 o -14 1 2 0.52 0.72 0.65 o -13 1 2 111.87 119.26 2.87 o -12 1 2 940.18 1046.78 19.37 o -11 1 2 64.59 63.26 1.96 o -10 1 2 0.64 2.57 0.65 o -9 1 2 790.77 817.57 16.84 o -8 1 2 188.20 214.71 2.24 o -7 1 2 40.23 38.33 0.70 o -6 1 2 3.35 3.02 0.25 o -5 1 2 561.33 512.53 4.43 o -4 1 2 365.09 348.94 2.86 o -3 1 2 329.11 278.30 2.46 o -2 1 2 231.90 210.93 1.83 o -1 1 2 1105.16 1122.61 11.52 o 0 1 2 2016.48 2218.33 21.66 o 1 1 2 692.73 662.69 5.56 o 2 1 2 18943.38 20645.39 326.81 o 3 1 2 23.34 21.60 0.36 o 4 1 2 560.52 579.52 5.42 o 5 1 2 257.10 295.40 4.01 o 6 1 2 116.10 100.71 1.36 o 7 1 2 34.75 36.77 0.97 o 8 1 2 3.37 2.78 0.47 o 9 1 2 64.43 62.80 2.41 o 10 1 2 1.26 1.30 0.72 o 11 1 2 0.42 0.60 0.65 o 12 1 2 1.05 0.70 0.65 o 13 1 2 6.17 9.05 1.11 o 14 1 2 162.97 192.73 4.38 o 15 1 2 17.25 20.14 1.38 o -15 2 2 0.01 0.20 0.45 o -14 2 2 37.95 43.95 1.74 o -13 2 2 25.03 27.26 1.76 o -12 2 2 1.18 0.67 0.72 o -11 2 2 400.09 450.35 9.69 o -10 2 2 1401.94 1531.95 40.93 o -9 2 2 337.80 347.34 6.65 o -8 2 2 97.11 101.25 2.13 o -7 2 2 13.41 12.72 0.62 o -6 2 2 16.28 17.83 0.56 o -5 2 2 11.60 11.66 0.54 o -4 2 2 3.73 2.58 0.25 o -3 2 2 50.52 50.75 0.81 o -2 2 2 681.86 662.34 5.72 o -1 2 2 29.84 29.24 0.54 o 0 2 2 1034.63 987.88 9.01 o 1 2 2 539.57 567.83 5.13 o 2 2 2 2553.58 3043.10 32.98 o 3 2 2 222.38 197.29 1.92 o 4 2 2 1940.48 2179.40 23.59 o 5 2 2 214.50 237.01 2.97 o 6 2 2 92.19 99.09 1.62 o 7 2 2 9.38 9.36 0.63 o 8 2 2 4.23 3.88 0.81 o 9 2 2 89.93 100.80 2.89 o 10 2 2 0.35 0.46 0.56 o 11 2 2 38.38 40.40 1.70 o 12 2 2 54.13 57.86 2.08 o 13 2 2 0.00 0.62 0.60 o 14 2 2 1.86 1.48 0.64 o 15 2 2 1.92 2.79 0.63 o -14 3 2 42.49 55.11 1.76 o -13 3 2 17.20 20.69 1.35 o -12 3 2 5.21 4.54 0.89 o -11 3 2 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34.90 40.63 1.78 o 3 4 2 7.16 5.33 0.97 o 4 4 2 10.60 7.50 1.15 o 5 4 2 55.07 50.90 2.67 o 6 4 2 21.32 16.53 1.55 o 7 4 2 1.41 2.92 0.89 o 8 4 2 48.26 45.30 4.35 o 9 4 2 8.79 5.64 1.01 o 10 4 2 15.29 17.36 2.38 o 11 4 2 0.25 0.56 1.35 o -8 5 2 40.62 29.96 2.57 o -7 5 2 13.14 13.12 1.12 o -6 5 2 2.62 1.31 0.57 o -5 5 2 77.85 75.04 3.96 o -4 5 2 4.91 4.74 1.14 o -3 5 2 46.45 47.33 1.95 o -2 5 2 1.57 1.27 0.64 o -1 5 2 22.22 24.41 1.32 o 0 5 2 101.32 108.33 2.66 o 1 5 2 9.06 8.96 0.85 o 2 5 2 33.36 33.45 1.67 o 3 5 2 4.61 3.79 0.94 o 4 5 2 37.87 36.91 3.01 o 5 5 2 25.23 20.33 2.80 o 6 5 2 19.45 19.50 2.09 o 7 5 2 46.13 49.26 2.77 o -17 0 3 0.60 0.45 0.41 o -15 0 3 26.97 30.43 2.34 o -13 0 3 6.17 4.98 1.19 o -11 0 3 133.34 130.28 4.46 o -9 0 3 164.73 165.44 3.10 o -7 0 3 2876.46 3243.03 46.71 o -5 0 3 138.72 117.92 2.33 o -3 0 3 157.10 164.60 4.68 o -1 0 3 8672.56 8935.85 175.89 o 1 0 3 262.02 203.60 2.54 o 3 0 3 2163.56 2273.04 31.96 o 5 0 3 881.36 815.41 15.17 o 7 0 3 644.62 632.12 15.97 o 9 0 3 162.26 176.29 4.36 o 11 0 3 52.42 59.56 2.98 o 13 0 3 422.10 482.72 12.78 o 15 0 3 21.21 16.14 2.14 o -16 1 3 2.16 1.31 0.74 o -15 1 3 16.43 19.03 1.24 o -14 1 3 4.64 5.66 1.05 o -13 1 3 535.08 601.19 11.42 o -12 1 3 0.39 0.51 0.62 o -11 1 3 37.38 40.18 1.48 o -10 1 3 175.25 184.23 3.56 o -9 1 3 86.30 84.26 1.85 o -8 1 3 1169.06 1174.76 11.94 o -7 1 3 359.87 339.83 3.43 o -6 1 3 164.97 168.83 1.65 o -5 1 3 2.95 3.89 0.35 o -4 1 3 114.29 108.13 1.09 o -3 1 3 318.41 294.49 2.44 o -2 1 3 129.81 103.18 1.06 o -1 1 3 499.54 502.22 3.94 o 0 1 3 64.32 70.41 0.75 o 1 1 3 4117.27 4474.50 47.27 o 2 1 3 4184.23 4688.07 50.39 o 3 1 3 907.21 888.74 6.94 o 4 1 3 4232.10 5025.64 58.15 o 5 1 3 1556.06 1642.09 17.95 o 6 1 3 72.51 88.00 1.19 o 7 1 3 267.64 245.25 3.34 o 8 1 3 1.64 1.27 0.45 o 9 1 3 108.96 112.67 2.64 o 10 1 3 1.54 1.87 0.65 o 11 1 3 4.26 5.83 0.99 o 12 1 3 7.93 7.98 1.05 o 13 1 3 30.87 36.01 1.84 o 14 1 3 108.27 125.97 3.47 o 15 1 3 19.17 19.46 1.03 o -16 2 3 3.05 3.25 0.70 o -15 2 3 6.40 3.50 0.82 o -14 2 3 10.23 11.14 1.13 o -13 2 3 1.87 2.32 0.90 o -12 2 3 25.96 29.28 1.61 o -11 2 3 21.69 22.39 1.52 o -10 2 3 923.98 963.19 27.05 o -9 2 3 362.74 357.59 6.35 o -8 2 3 416.87 415.55 9.01 o -7 2 3 99.58 100.48 1.46 o -6 2 3 77.79 69.21 0.91 o -5 2 3 33.40 31.44 0.59 o -4 2 3 5.18 4.82 0.30 o -3 2 3 514.94 507.66 4.45 o -2 2 3 57.38 48.50 0.73 o -1 2 3 182.15 174.86 1.87 o 0 2 3 171.80 166.00 1.67 o 1 2 3 151.14 138.72 1.60 o 2 2 3 346.01 336.52 3.05 o 3 2 3 64.46 70.16 0.94 o 4 2 3 1752.75 1688.42 20.81 o 5 2 3 106.14 95.82 1.54 o 6 2 3 35.97 31.91 0.95 o 7 2 3 122.88 131.65 2.33 o 8 2 3 59.51 60.47 1.99 o 9 2 3 7.87 9.39 0.96 o 10 2 3 18.55 20.30 1.30 o 11 2 3 30.30 31.26 1.58 o 12 2 3 14.24 13.26 1.31 o 13 2 3 20.70 23.42 1.43 o 14 2 3 13.84 14.19 1.03 o -14 3 3 16.61 21.68 1.24 o -13 3 3 1.63 1.38 0.60 o -12 3 3 25.00 29.85 1.72 o -11 3 3 22.93 24.09 1.90 o -10 3 3 7.55 4.74 1.24 o -9 3 3 423.45 438.57 8.84 o -8 3 3 187.81 189.69 4.65 o -7 3 3 46.00 48.62 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