#------------------------------------------------------------------------------ #$Date: 2016-04-28 04:43:06 +0300 (Thu, 28 Apr 2016) $ #$Revision: 182301 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/16/2241664.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_2241664 _cell_angle_alpha 90.000 _cell_angle_beta 100.851 _cell_angle_gamma 90.000 _cell_length_a 24.6345 _cell_length_b 8.4646 _cell_length_c 10.0598 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8303 _cod_data_source_file hb75753sup4.hkl _cod_data_source_block 3 _shelx_title ' F01122 - EXOR New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.23 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1963.28 1741.65 54.17 o 3 0 0 679.41 606.75 19.38 o 4 0 0 5926.05 5669.24 145.98 o 5 0 0 76.21 56.37 3.06 o 6 0 0 9643.55 9844.16 113.26 o 7 0 0 7.72 2.69 1.47 o 8 0 0 3264.60 2966.17 93.44 o 9 0 0 131.38 136.15 5.36 o 10 0 0 671.40 603.78 41.07 o 11 0 0 328.98 278.44 24.70 o 12 0 0 118.85 134.01 10.61 o 13 0 0 3261.04 3253.17 65.21 o 14 0 0 65.89 82.82 4.34 o 15 0 0 479.19 462.24 25.67 o 16 0 0 381.31 374.02 7.07 o 17 0 0 870.00 839.62 8.56 o 18 0 0 1341.43 1359.44 28.13 o 19 0 0 136.23 145.71 3.94 o 20 0 0 137.46 143.05 7.09 o 21 0 0 2275.82 2227.32 17.27 o 22 0 0 88.47 84.36 3.18 o 23 0 0 360.09 366.01 5.98 o 24 0 0 55.23 57.27 2.38 o 25 0 0 71.81 75.06 3.19 o 26 0 0 189.44 181.85 6.58 o 27 0 0 346.42 357.60 6.01 o 28 0 0 154.21 158.74 4.21 o 29 0 0 411.65 440.49 9.43 o 1 1 0 1625.58 1590.05 10.97 o 2 1 0 527.14 518.43 8.03 o 3 1 0 2699.84 2807.18 31.06 o 4 1 0 11488.48 10892.85 56.55 o 5 1 0 1445.93 1414.72 9.78 o 6 1 0 16080.04 15037.82 106.98 o 7 1 0 4701.44 4574.94 47.23 o 8 1 0 420.04 374.64 8.96 o 9 1 0 362.58 370.57 12.11 o 10 1 0 83.54 71.82 10.01 o 11 1 0 901.81 919.10 26.82 o 12 1 0 2293.43 2257.69 26.26 o 13 1 0 349.06 383.83 3.91 o 14 1 0 1885.57 1892.17 17.62 o 15 1 0 59.95 80.16 2.01 o 16 1 0 51.29 52.45 1.90 o 17 1 0 4.35 5.70 1.29 o 18 1 0 274.97 267.08 9.33 o 19 1 0 602.68 627.07 10.49 o 20 1 0 185.02 186.32 4.03 o 21 1 0 208.54 220.58 3.24 o 22 1 0 0.46 -0.45 1.38 o 23 1 0 94.74 95.62 3.84 o 24 1 0 0.02 0.23 1.30 o 25 1 0 144.75 143.88 10.52 o 26 1 0 22.96 24.84 1.43 o 27 1 0 0.75 0.82 0.97 o 28 1 0 606.92 622.98 17.75 o 29 1 0 0.65 -0.77 2.15 o 0 2 0 4182.77 4074.12 26.74 o 1 2 0 934.72 888.85 20.23 o 3 2 0 59.06 61.70 2.46 o 4 2 0 13928.39 13540.99 220.39 o 5 2 0 4940.08 4784.92 47.97 o 6 2 0 179.23 175.53 5.16 o 7 2 0 38.46 36.74 1.80 o 8 2 0 1486.06 1515.60 29.69 o 9 2 0 154.94 138.17 3.85 o 10 2 0 452.48 401.91 8.31 o 11 2 0 1985.22 2122.02 26.27 o 12 2 0 1657.86 1652.79 19.34 o 13 2 0 1095.14 1069.26 18.37 o 14 2 0 512.37 431.67 5.57 o 15 2 0 1039.08 1031.43 15.65 o 16 2 0 12.04 10.41 1.13 o 17 2 0 103.04 121.05 3.58 o 18 2 0 26.01 26.48 1.42 o 19 2 0 80.00 89.68 2.28 o 20 2 0 47.43 53.80 2.84 o 21 2 0 104.67 121.49 2.86 o 22 2 0 111.97 107.33 2.30 o 23 2 0 10.59 9.91 1.18 o 24 2 0 6.32 4.25 1.10 o 25 2 0 54.80 51.50 6.32 o 26 2 0 56.05 58.34 2.70 o 27 2 0 211.42 199.44 4.46 o 28 2 0 66.26 64.14 2.17 o 1 3 0 990.91 925.25 34.11 o 2 3 0 86.45 74.76 3.01 o 3 3 0 1023.14 1007.34 14.36 o 4 3 0 1180.75 1118.91 34.61 o 5 3 0 1123.47 1094.23 23.35 o 6 3 0 1241.73 1359.71 42.19 o 7 3 0 6979.49 6951.94 114.60 o 8 3 0 3340.60 3486.71 36.80 o 9 3 0 1333.65 1427.39 10.63 o 10 3 0 778.14 781.36 5.24 o 11 3 0 520.41 519.48 7.64 o 12 3 0 875.47 769.14 12.44 o 13 3 0 61.64 58.90 2.10 o 14 3 0 306.55 325.44 6.95 o 15 3 0 1186.14 1223.46 29.43 o 16 3 0 234.96 272.65 10.93 o 17 3 0 36.53 36.16 1.42 o 18 3 0 121.13 123.96 5.52 o 19 3 0 165.35 175.90 4.75 o 20 3 0 250.19 273.03 5.13 o 21 3 0 99.32 112.79 3.24 o 22 3 0 8.45 7.56 1.14 o 23 3 0 124.96 124.35 9.38 o 24 3 0 150.30 158.60 8.45 o 25 3 0 18.62 25.71 1.60 o 26 3 0 16.90 14.14 1.54 o 27 3 0 22.58 19.87 1.69 o 0 4 0 88.88 97.49 2.92 o 1 4 0 405.11 400.84 5.22 o 2 4 0 63.98 64.69 1.42 o 3 4 0 4071.15 4200.44 15.04 o 4 4 0 69.20 71.21 1.84 o 5 4 0 5.37 11.70 0.94 o 6 4 0 1311.74 1298.35 17.36 o 7 4 0 2289.21 2376.19 17.73 o 8 4 0 487.13 464.21 5.35 o 9 4 0 809.41 781.62 15.70 o 10 4 0 393.66 401.12 6.52 o 11 4 0 4.62 2.43 0.77 o 12 4 0 300.89 284.21 2.79 o 13 4 0 18.86 23.49 1.17 o 14 4 0 329.81 355.87 8.06 o 15 4 0 42.46 34.66 1.19 o 16 4 0 278.48 268.15 5.00 o 17 4 0 57.39 69.03 1.46 o 18 4 0 950.16 879.60 7.07 o 19 4 0 22.70 27.81 2.60 o 20 4 0 195.93 200.78 3.91 o 21 4 0 2.23 0.84 1.18 o 22 4 0 32.65 34.36 1.78 o 23 4 0 138.21 141.86 3.35 o 24 4 0 6.10 3.94 1.40 o 25 4 0 80.80 88.91 2.32 o 26 4 0 7.38 3.76 1.43 o 1 5 0 4.34 4.38 0.54 o 2 5 0 68.29 56.86 1.19 o 3 5 0 3.05 1.49 0.64 o 4 5 0 3.41 4.34 0.57 o 5 5 0 378.34 387.95 7.32 o 6 5 0 181.04 180.37 3.57 o 7 5 0 388.15 456.82 7.12 o 8 5 0 3.91 1.87 0.68 o 9 5 0 46.65 40.43 1.21 o 10 5 0 143.69 167.47 4.05 o 11 5 0 64.46 66.07 1.82 o 12 5 0 336.27 372.19 5.90 o 13 5 0 0.26 1.57 0.74 o 14 5 0 78.03 67.44 2.89 o 15 5 0 545.02 541.98 8.74 o 16 5 0 358.47 351.91 4.04 o 17 5 0 140.31 138.58 1.91 o 18 5 0 215.80 182.18 2.82 o 19 5 0 169.41 143.47 2.33 o 20 5 0 1285.80 1235.74 21.87 o 21 5 0 13.15 16.66 1.47 o 22 5 0 116.05 110.31 2.59 o 23 5 0 12.73 14.52 1.60 o 24 5 0 6.89 7.97 1.40 o 25 5 0 178.11 184.40 7.85 o 0 6 0 915.46 875.21 35.61 o 1 6 0 342.57 340.85 3.42 o 2 6 0 316.90 330.02 3.85 o 3 6 0 680.78 705.29 7.66 o 4 6 0 61.99 60.21 1.96 o 5 6 0 25.06 28.45 0.88 o 6 6 0 11.64 12.44 0.78 o 7 6 0 397.44 438.17 5.70 o 8 6 0 136.16 136.18 4.49 o 9 6 0 122.81 142.21 2.52 o 10 6 0 41.08 36.67 1.28 o 11 6 0 42.29 36.09 1.29 o 12 6 0 82.50 87.32 2.57 o 13 6 0 154.04 157.54 3.04 o 14 6 0 1262.67 1186.17 11.13 o 15 6 0 1.03 0.41 0.92 o 16 6 0 234.71 213.32 3.68 o 17 6 0 254.56 227.54 3.16 o 18 6 0 342.61 336.96 5.66 o 19 6 0 32.16 34.57 1.94 o 20 6 0 97.41 92.35 2.53 o 21 6 0 217.35 225.76 3.19 o 22 6 0 6.46 9.98 1.55 o 23 6 0 12.10 13.68 2.01 o 1 7 0 453.02 480.42 5.86 o 2 7 0 122.04 121.21 1.92 o 3 7 0 347.63 338.61 4.77 o 4 7 0 331.65 331.61 2.41 o 5 7 0 305.30 295.76 2.89 o 6 7 0 145.20 143.69 3.37 o 7 7 0 1142.31 1084.29 14.11 o 8 7 0 0.29 1.35 0.94 o 9 7 0 2.88 0.88 1.16 o 10 7 0 257.25 199.72 7.74 o 11 7 0 253.02 248.47 2.60 o 12 7 0 117.43 106.10 1.65 o 13 7 0 313.11 280.74 2.95 o 14 7 0 371.70 360.11 3.89 o 15 7 0 112.98 122.28 2.13 o 16 7 0 52.54 55.60 2.01 o 17 7 0 13.05 20.56 1.21 o 18 7 0 35.22 41.20 1.29 o 19 7 0 0.33 -1.17 1.17 o 20 7 0 183.60 196.22 3.78 o 21 7 0 2.46 -2.88 2.88 o 0 8 0 502.98 516.77 4.12 o 1 8 0 150.30 148.23 1.95 o 2 8 0 0.40 0.34 0.91 o 3 8 0 453.62 460.65 5.36 o 4 8 0 27.15 19.92 1.00 o 5 8 0 355.14 357.32 8.00 o 6 8 0 129.93 117.04 3.50 o 7 8 0 99.53 100.83 2.39 o 8 8 0 32.29 27.67 1.37 o 9 8 0 105.03 96.58 1.88 o 10 8 0 44.26 38.80 1.33 o 11 8 0 56.32 49.81 1.48 o 12 8 0 28.70 21.50 1.11 o 13 8 0 88.03 77.62 1.53 o 14 8 0 32.88 31.36 1.28 o 15 8 0 175.48 185.35 2.44 o 16 8 0 126.36 129.08 2.23 o 17 8 0 6.34 5.92 1.42 o 18 8 0 12.86 10.78 1.95 o 1 9 0 106.63 111.31 1.71 o 2 9 0 500.48 531.40 6.60 o 3 9 0 68.36 72.34 1.63 o 4 9 0 4.61 4.57 1.00 o 5 9 0 95.67 109.03 1.99 o 6 9 0 99.05 110.93 2.01 o 7 9 0 258.90 254.17 3.11 o 8 9 0 42.41 48.95 1.36 o 9 9 0 271.74 296.00 2.94 o 10 9 0 7.30 10.51 1.04 o 11 9 0 225.08 236.49 3.00 o 12 9 0 170.26 157.67 2.17 o 13 9 0 0.01 0.12 1.15 o 0 10 0 94.02 84.09 7.18 o 1 10 0 25.73 23.80 1.31 o 2 10 0 7.06 4.24 1.07 o 3 10 0 2.55 4.35 1.14 o 4 10 0 0.02 -0.59 1.08 o 5 10 0 30.09 31.83 1.32 o -29 1 1 216.42 195.84 4.21 o -28 1 1 0.59 -0.02 1.24 o -27 1 1 317.62 325.90 4.05 o -26 1 1 68.94 78.27 2.77 o -25 1 1 1056.12 1085.90 23.72 o -24 1 1 774.18 797.48 8.01 o -23 1 1 76.73 81.42 2.04 o -22 1 1 0.37 -0.62 1.05 o -21 1 1 49.91 52.97 1.89 o -20 1 1 12.82 19.33 1.08 o -19 1 1 9.77 10.48 0.97 o -18 1 1 92.26 89.60 3.77 o -17 1 1 0.37 1.30 0.79 o -16 1 1 1097.85 1149.83 17.16 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75.84 82.56 2.37 o 20 1 1 45.50 40.03 2.41 o 21 1 1 28.22 31.43 2.09 o 22 1 1 842.82 860.34 36.20 o 23 1 1 87.16 83.31 4.45 o 24 1 1 21.88 16.77 2.54 o 25 1 1 0.23 -0.49 1.18 o 26 1 1 106.86 105.61 8.19 o 27 1 1 5.92 6.41 1.25 o 28 1 1 22.14 24.46 5.71 o -28 2 1 173.87 181.72 7.79 o -27 2 1 224.21 209.60 10.60 o -26 2 1 959.28 1003.06 22.28 o -25 2 1 268.59 282.09 9.06 o -24 2 1 43.37 40.96 1.61 o -23 2 1 177.17 174.88 7.50 o -22 2 1 301.17 277.79 7.69 o -21 2 1 39.58 40.68 1.72 o -20 2 1 2.36 0.62 0.92 o -19 2 1 32.02 24.65 1.18 o -18 2 1 24.71 20.31 1.09 o -17 2 1 71.38 67.22 2.56 o -16 2 1 193.73 188.06 5.87 o -15 2 1 91.68 102.44 2.11 o -14 2 1 995.12 1052.48 12.49 o -13 2 1 12.54 17.49 0.91 o -12 2 1 527.58 551.91 11.46 o -11 2 1 1386.02 1493.01 16.70 o -10 2 1 629.18 640.03 18.60 o -9 2 1 29.93 51.33 2.18 o -8 2 1 34.79 38.24 1.65 o -7 2 1 0.20 1.63 0.80 o -6 2 1 198.69 193.74 4.03 o -5 2 1 3325.79 3041.89 68.27 o -4 2 1 1.94 3.54 2.15 o -3 2 1 1925.95 1804.29 23.29 o -2 2 1 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8.15 o -21 3 1 17.27 19.40 1.33 o -20 3 1 123.67 117.59 5.67 o -19 3 1 23.64 24.45 1.86 o -18 3 1 169.31 179.07 5.73 o -17 3 1 116.33 128.20 3.80 o -16 3 1 33.63 34.06 1.29 o -15 3 1 132.40 141.00 2.76 o -14 3 1 110.47 137.86 1.70 o -13 3 1 110.77 101.99 2.53 o -12 3 1 133.09 137.34 2.97 o -11 3 1 1494.46 1515.35 16.61 o -10 3 1 1046.82 1012.12 11.88 o -9 3 1 88.23 116.33 2.22 o -8 3 1 9785.18 10069.90 92.89 o -7 3 1 1785.14 1763.53 37.25 o -6 3 1 314.96 319.28 6.30 o -5 3 1 89.68 113.22 3.73 o -4 3 1 529.74 498.17 17.71 o -3 3 1 2937.14 2794.15 40.82 o -2 3 1 64.14 48.84 2.48 o -1 3 1 3179.41 3038.95 105.06 o 0 3 1 4635.06 4656.02 124.14 o 1 3 1 3252.12 3158.35 39.99 o 2 3 1 607.93 533.96 11.50 o 3 3 1 28.20 33.90 2.27 o 4 3 1 1361.30 1272.49 15.39 o 5 3 1 0.08 0.73 1.39 o 6 3 1 2704.80 2614.27 19.08 o 7 3 1 5864.47 6077.82 36.61 o 8 3 1 1804.06 1971.30 14.63 o 9 3 1 1404.30 1390.21 13.82 o 10 3 1 636.00 581.89 29.68 o 11 3 1 904.43 867.84 13.71 o 12 3 1 0.24 0.82 0.62 o 13 3 1 1340.20 1264.97 26.15 o 14 3 1 0.67 3.92 0.88 o 15 3 1 280.20 261.48 7.04 o 16 3 1 19.89 22.99 1.10 o 17 3 1 368.89 360.71 3.98 o 18 3 1 1712.00 1728.58 64.43 o 19 3 1 72.74 79.33 5.40 o 20 3 1 123.07 103.63 4.45 o 21 3 1 156.01 137.13 5.00 o 22 3 1 71.73 61.58 4.25 o 23 3 1 240.29 232.25 4.10 o 24 3 1 404.75 381.35 10.86 o 25 3 1 39.51 39.13 3.62 o 26 3 1 120.85 112.73 2.75 o 27 3 1 69.14 70.16 4.20 o -27 4 1 3.99 3.14 2.74 o -26 4 1 26.00 22.39 2.40 o -25 4 1 39.56 44.92 2.25 o -24 4 1 57.34 59.68 1.91 o -23 4 1 480.07 494.45 6.72 o -22 4 1 153.12 160.48 2.96 o -21 4 1 0.41 0.98 1.50 o -20 4 1 473.31 454.60 5.62 o -19 4 1 89.92 95.00 3.96 o -18 4 1 354.04 360.78 5.01 o -17 4 1 204.50 208.21 4.70 o -16 4 1 0.70 1.77 0.84 o -15 4 1 201.22 207.16 3.07 o -14 4 1 125.63 130.70 4.26 o -13 4 1 37.39 43.41 1.25 o -12 4 1 149.56 152.11 2.68 o -11 4 1 1321.57 1379.83 21.84 o -10 4 1 47.01 54.04 2.46 o -9 4 1 246.77 213.09 4.41 o -8 4 1 819.59 831.94 10.11 o -7 4 1 37.93 30.07 0.86 o -6 4 1 16.93 18.58 0.77 o -5 4 1 952.03 953.15 17.18 o -4 4 1 4001.86 4199.58 37.43 o -3 4 1 1541.23 1573.23 23.16 o -2 4 1 32.39 24.34 1.10 o -1 4 1 671.29 613.66 7.91 o 0 4 1 547.84 486.33 6.32 o 1 4 1 99.21 114.25 2.13 o 2 4 1 1486.63 1462.94 17.38 o 3 4 1 1789.63 1667.14 10.82 o 4 4 1 624.90 624.52 9.07 o 5 4 1 1325.75 1202.84 62.80 o 6 4 1 233.57 219.16 3.66 o 7 4 1 58.00 47.63 1.15 o 8 4 1 1143.57 1117.24 6.79 o 9 4 1 182.41 185.87 3.98 o 10 4 1 2178.55 2245.94 13.37 o 11 4 1 624.88 642.01 7.91 o 12 4 1 319.98 319.80 5.53 o 13 4 1 83.48 82.31 1.59 o 14 4 1 362.37 324.80 7.29 o 15 4 1 2141.11 2094.54 26.47 o 16 4 1 272.42 285.13 9.28 o 17 4 1 261.03 286.10 6.71 o 18 4 1 664.04 658.93 10.26 o 19 4 1 1364.21 1337.09 8.61 o 20 4 1 916.02 867.59 7.61 o 21 4 1 117.03 132.02 2.95 o 22 4 1 164.45 180.92 7.76 o 23 4 1 105.38 98.31 2.73 o 24 4 1 83.51 96.37 2.35 o 25 4 1 152.66 152.47 5.73 o 26 4 1 22.82 23.34 3.20 o -25 5 1 471.84 477.70 8.62 o -24 5 1 39.54 39.34 2.06 o -23 5 1 2.26 1.10 1.35 o 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