#------------------------------------------------------------------------------ #$Date: 2017-09-06 08:46:29 +0300 (Wed, 06 Sep 2017) $ #$Revision: 200203 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/23/2242300.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_2242300 _cell_angle_alpha 90.000 _cell_angle_beta 106.310 _cell_angle_gamma 90.000 _cell_length_a 10.8863 _cell_length_b 7.6256 _cell_length_c 16.5300 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.8194 _cod_data_source_file su5386Isup4.hkl _cod_data_source_block I _shelx_title ' Rosin_5_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.15 _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 1 0 0 8508.30 7942.48 172.37 o 2 0 0 783.78 1171.09 43.76 o 3 0 0 2490.16 2505.65 47.42 o 4 0 0 20262.28 21485.71 332.79 o 5 0 0 4764.14 4084.76 83.94 o 6 0 0 2379.41 1848.10 75.76 o 7 0 0 1448.84 1512.32 51.12 o 8 0 0 704.47 612.04 37.31 o 9 0 0 1442.34 1461.33 99.87 o 10 0 0 2082.58 2285.04 129.01 o 11 0 0 982.61 1133.28 102.84 o 12 0 0 1041.96 1006.48 103.97 o 1 1 0 4208.29 3994.79 41.27 o 2 1 0 3816.34 3178.43 37.07 o 3 1 0 15175.36 15547.36 171.28 o 4 1 0 1259.69 997.94 19.84 o 5 1 0 39.34 61.65 11.84 o 6 1 0 1834.27 1850.22 41.88 o 7 1 0 2618.11 2370.10 46.82 o 8 1 0 3082.87 2878.30 65.21 o 9 1 0 2983.01 2853.89 101.30 o 10 1 0 219.60 216.78 41.21 o 11 1 0 484.79 510.16 53.59 o 12 1 0 483.05 558.11 69.17 o 0 2 0 13015.25 13042.93 167.07 o 1 2 0 15916.97 16462.07 162.06 o 2 2 0 316.06 237.17 11.74 o 3 2 0 1115.91 1226.82 23.67 o 4 2 0 4913.13 4691.27 56.66 o 5 2 0 5513.59 5091.82 71.01 o 6 2 0 3314.31 3109.62 55.80 o 7 2 0 444.40 437.41 24.26 o 8 2 0 1268.57 1205.45 50.54 o 9 2 0 2500.92 2379.73 114.28 o 10 2 0 198.46 258.84 37.48 o 11 2 0 636.83 700.96 85.40 o 12 2 0 17.11 43.24 42.40 o 1 3 0 1304.41 1084.69 20.16 o 2 3 0 4422.66 3888.81 47.03 o 3 3 0 11075.45 11234.88 123.23 o 4 3 0 7161.65 7684.60 101.16 o 5 3 0 1.56 40.89 15.40 o 6 3 0 735.54 713.11 35.73 o 7 3 0 5155.73 5162.29 105.54 o 8 3 0 4662.11 4541.15 99.36 o 9 3 0 267.53 240.97 36.22 o 10 3 0 3.56 5.28 30.68 o 11 3 0 86.18 102.36 43.08 o 12 3 0 784.70 763.31 70.78 o 0 4 0 4833.88 4695.06 90.90 o 1 4 0 4480.33 4655.76 60.18 o 2 4 0 1194.80 1409.69 43.27 o 3 4 0 3416.71 3616.78 57.36 o 4 4 0 5140.85 5455.70 79.00 o 5 4 0 2535.20 2311.40 48.36 o 6 4 0 1575.92 1504.91 63.10 o 7 4 0 56.36 41.65 24.94 o 8 4 0 153.88 143.14 28.82 o 9 4 0 12.74 -6.06 34.44 o 10 4 0 1221.33 1204.94 75.33 o 11 4 0 1035.11 982.74 78.44 o 1 5 0 1397.47 1355.06 33.40 o 2 5 0 1285.86 1242.87 32.32 o 3 5 0 2968.83 2887.14 53.13 o 4 5 0 536.17 486.49 33.74 o 5 5 0 9.52 15.47 18.69 o 6 5 0 116.79 94.37 27.55 o 7 5 0 892.76 868.72 47.00 o 8 5 0 235.12 227.30 34.53 o 9 5 0 13.17 106.58 35.68 o 10 5 0 645.66 633.36 65.99 o 0 6 0 1616.88 1682.68 79.43 o 1 6 0 824.19 713.99 40.71 o 2 6 0 3.82 0.50 21.82 o 3 6 0 142.41 119.68 25.50 o 4 6 0 925.20 832.14 39.57 o 5 6 0 2623.77 2384.07 70.88 o 6 6 0 363.17 423.04 38.87 o 7 6 0 118.98 139.81 32.09 o 8 6 0 1.67 1.41 42.44 o 9 6 0 51.65 108.57 50.84 o 1 7 0 88.85 27.52 39.87 o 2 7 0 685.00 611.16 49.82 o 3 7 0 799.12 698.52 45.59 o 4 7 0 1330.22 1239.89 58.57 o 5 7 0 0.13 3.06 30.79 o 6 7 0 263.19 228.48 42.00 o 7 7 0 291.42 321.31 69.28 o 8 7 0 455.75 457.47 62.02 o 0 8 0 120.04 91.46 65.68 o 1 8 0 3.72 60.56 50.16 o 2 8 0 0.58 -20.57 49.14 o 3 8 0 12.16 -1.84 35.11 o 4 8 0 222.87 171.07 43.42 o 5 8 0 54.56 50.82 41.10 o 6 8 0 96.90 110.97 42.80 o 1 9 0 229.53 158.07 55.87 o 2 9 0 5.10 -9.63 50.33 o 3 9 0 261.57 226.14 56.61 o -12 1 1 13.56 71.98 42.85 o -11 1 1 297.38 217.39 42.59 o -10 1 1 356.52 305.58 73.98 o -9 1 1 58.94 70.87 31.72 o -8 1 1 35.32 10.71 14.55 o -7 1 1 16.76 20.32 12.90 o -6 1 1 220.87 327.26 16.94 o -5 1 1 57.80 74.19 9.79 o -4 1 1 393.67 407.37 14.21 o -3 1 1 590.07 669.21 14.02 o -2 1 1 3389.03 4038.43 47.97 o -1 1 1 868.74 1124.96 17.75 o 0 1 1 157.70 157.28 4.85 o 1 1 1 1410.17 1778.06 22.64 o 2 1 1 8752.06 11047.16 116.02 o 3 1 1 72.58 117.21 8.86 o 4 1 1 254.58 372.19 13.77 o 5 1 1 244.51 320.04 17.36 o 6 1 1 3376.59 3943.33 64.89 o 7 1 1 1.30 -6.91 14.51 o 8 1 1 36.87 37.35 19.65 o 9 1 1 356.21 364.61 45.45 o 10 1 1 119.47 106.54 37.91 o 11 1 1 19.30 75.13 40.63 o 12 1 1 0.81 -52.20 39.67 o -12 2 1 15.30 -56.39 48.40 o -11 2 1 54.42 64.41 32.23 o -10 2 1 25.54 36.07 29.18 o -9 2 1 916.61 844.39 49.80 o -8 2 1 327.59 325.18 24.05 o -7 2 1 486.35 431.79 20.18 o -6 2 1 5.21 27.73 11.77 o -5 2 1 82.64 113.51 10.67 o -4 2 1 307.85 310.83 16.24 o -3 2 1 2985.80 3245.11 43.17 o -2 2 1 5.97 13.97 7.25 o -1 2 1 3156.40 3514.17 40.29 o 0 2 1 421.80 491.21 15.98 o 1 2 1 4449.74 5273.49 56.96 o 2 2 1 354.34 605.69 16.90 o 3 2 1 1980.71 2068.49 32.07 o 4 2 1 6.31 24.63 10.50 o 5 2 1 226.21 277.46 16.43 o 6 2 1 553.52 576.04 22.87 o 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o -6 4 1 240.81 226.00 20.34 o -5 4 1 20.02 26.18 12.44 o -4 4 1 383.47 569.78 22.51 o -3 4 1 1117.04 1035.67 28.55 o -2 4 1 5299.25 6009.26 83.25 o -1 4 1 1671.93 1875.62 32.99 o 0 4 1 247.84 293.61 16.40 o 1 4 1 252.30 227.77 14.81 o 2 4 1 881.99 768.17 25.32 o 3 4 1 96.41 28.49 13.62 o 4 4 1 2170.21 2344.36 44.87 o 5 4 1 0.97 -3.20 16.36 o 6 4 1 593.00 580.05 28.77 o 7 4 1 642.69 548.41 38.21 o 8 4 1 331.09 356.42 35.31 o 9 4 1 323.48 361.70 43.03 o 10 4 1 0.66 28.74 35.97 o 11 4 1 66.68 70.92 71.43 o -10 5 1 161.35 164.92 46.17 o -9 5 1 234.86 199.67 38.60 o -8 5 1 123.76 93.09 29.97 o -7 5 1 72.19 74.41 27.42 o -6 5 1 667.04 649.30 40.01 o -5 5 1 757.55 804.62 39.50 o -4 5 1 965.42 895.12 33.30 o -3 5 1 10.92 19.99 15.62 o -2 5 1 282.75 302.50 19.64 o -1 5 1 183.16 207.54 17.80 o 0 5 1 2479.17 2570.43 48.96 o 1 5 1 818.54 839.67 29.37 o 2 5 1 256.17 267.14 19.41 o 3 5 1 198.51 250.02 20.69 o 4 5 1 448.11 473.09 27.34 o 5 5 1 1034.29 1086.81 38.60 o 6 5 1 1056.84 1119.18 50.77 o 7 5 1 1383.74 1351.44 56.04 o 8 5 1 106.53 121.70 32.12 o 9 5 1 1301.00 1180.86 66.36 o 10 5 1 1333.57 1154.74 83.91 o -9 6 1 332.70 258.75 52.63 o -8 6 1 930.66 1017.70 73.57 o -7 6 1 540.31 609.89 53.24 o -6 6 1 16.87 24.89 28.33 o -5 6 1 6.99 14.71 26.86 o -4 6 1 360.57 391.52 35.70 o -3 6 1 1193.87 1325.78 46.75 o -2 6 1 1810.28 1860.49 53.06 o -1 6 1 487.29 521.65 36.87 o 0 6 1 29.85 16.42 25.12 o 1 6 1 808.54 869.66 44.07 o 2 6 1 1461.54 1582.44 50.00 o 3 6 1 1809.49 1833.01 99.39 o 4 6 1 503.29 568.82 34.99 o 5 6 1 71.74 113.57 38.48 o 6 6 1 1164.21 1051.72 52.70 o 7 6 1 715.45 749.45 48.72 o 8 6 1 400.51 481.80 60.36 o 9 6 1 102.03 105.44 47.59 o -8 7 1 229.71 186.24 57.10 o -7 7 1 546.70 465.72 92.96 o -6 7 1 316.46 403.31 48.23 o -5 7 1 311.58 400.58 41.64 o -4 7 1 462.68 552.98 62.01 o -3 7 1 193.87 180.92 33.54 o -2 7 1 28.00 54.96 33.75 o -1 7 1 575.71 516.99 62.88 o 0 7 1 131.60 146.06 30.95 o 1 7 1 5237.54 5507.49 118.74 o 2 7 1 505.15 589.63 42.30 o 3 7 1 46.74 19.25 30.29 o 4 7 1 160.33 169.60 35.09 o 5 7 1 1894.39 1869.60 90.51 o 6 7 1 265.95 361.88 46.87 o 7 7 1 276.91 313.09 48.88 o 8 7 1 12.68 -23.11 45.51 o -6 8 1 12.82 87.28 42.63 o -5 8 1 131.93 98.11 41.29 o -4 8 1 84.30 77.94 39.79 o -3 8 1 19.45 88.04 38.67 o -2 8 1 605.52 830.65 82.68 o -1 8 1 413.97 494.61 49.81 o 0 8 1 454.48 424.51 78.17 o 1 8 1 145.27 151.88 48.76 o 2 8 1 3176.04 3259.43 128.46 o 3 8 1 707.82 822.57 60.95 o 4 8 1 893.56 921.94 65.48 o 5 8 1 3.12 -34.50 38.54 o 6 8 1 190.33 208.00 59.00 o -3 9 1 8.00 0.93 62.38 o -2 9 1 26.31 -18.16 47.21 o -1 9 1 520.00 475.96 67.12 o 0 9 1 133.36 192.14 55.91 o 1 9 1 241.26 437.42 65.02 o 2 9 1 36.09 27.95 52.54 o 3 9 1 0.57 -9.39 67.53 o -13 0 2 139.73 122.36 60.01 o -12 0 2 221.86 204.37 65.03 o -11 0 2 1808.00 1876.98 119.17 o -10 0 2 6620.14 6887.16 262.48 o -9 0 2 646.15 611.74 46.79 o -8 0 2 1018.52 1032.77 91.64 o -7 0 2 487.24 428.14 26.12 o -6 0 2 14451.60 15325.72 280.09 o -5 0 2 4637.27 3754.29 131.74 o -4 0 2 89.06 148.24 10.35 o -3 0 2 41.87 15.72 7.37 o 1 0 2 183.94 81.60 8.21 o 2 0 2 18569.17 20774.12 320.80 o 3 0 2 184.20 202.40 19.31 o 4 0 2 7685.33 8008.95 151.99 o 5 0 2 6706.86 6718.91 137.57 o 6 0 2 9185.36 8958.55 179.57 o 7 0 2 208.42 126.15 25.59 o 8 0 2 0.26 30.42 48.02 o 9 0 2 1131.70 1088.74 95.21 o 10 0 2 1218.01 1299.53 109.35 o 11 0 2 128.94 199.30 67.62 o 12 0 2 576.15 684.47 94.09 o -12 1 2 1467.63 1708.33 85.74 o -11 1 2 39.02 95.75 36.25 o -10 1 2 28.41 32.15 31.67 o -9 1 2 862.27 779.77 42.66 o -8 1 2 3366.30 3076.08 64.74 o -7 1 2 5220.95 4834.71 79.81 o -6 1 2 5400.49 5821.85 77.38 o -5 1 2 53.20 69.61 8.43 o -4 1 2 8869.26 9469.58 123.27 o -3 1 2 14893.68 14755.61 186.17 o -2 1 2 16992.13 17115.51 234.96 o -1 1 2 4083.48 3804.65 44.19 o 0 1 2 227.33 276.74 6.89 o 2 1 2 2184.31 1593.04 23.82 o 3 1 2 16740.37 17337.47 201.59 o 4 1 2 1993.65 1710.46 29.93 o 5 1 2 3243.62 3731.02 61.54 o 6 1 2 491.10 441.17 22.37 o 7 1 2 5956.56 5841.99 100.89 o 8 1 2 4069.10 4043.41 99.84 o 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1569.71 1499.61 51.56 o -7 3 2 694.04 621.26 33.76 o -6 3 2 3099.52 3077.26 49.87 o -5 3 2 72.09 109.20 15.86 o -4 3 2 4026.26 4351.16 56.27 o -3 3 2 3178.43 2491.95 35.33 o -2 3 2 3012.52 2355.47 34.25 o -1 3 2 2587.22 2430.19 41.11 o 0 3 2 17.51 16.52 8.31 o 1 3 2 1717.24 1712.67 25.76 o 2 3 2 12729.22 13371.42 144.45 o 3 3 2 1147.87 718.37 24.93 o 4 3 2 1946.26 1853.44 52.49 o 5 3 2 7.98 21.95 15.44 o 6 3 2 58.03 15.56 16.79 o 7 3 2 864.63 788.41 33.12 o 8 3 2 3447.34 3382.35 84.15 o 9 3 2 2103.32 2066.78 77.25 o 10 3 2 17.39 42.43 33.43 o 11 3 2 154.07 127.09 57.08 o -11 4 2 158.79 274.59 50.35 o -10 4 2 1806.00 1645.12 72.86 o -9 4 2 2929.21 2965.63 91.35 o -8 4 2 6.12 7.09 24.08 o -7 4 2 3659.63 3956.78 81.17 o -6 4 2 904.73 858.93 29.39 o -5 4 2 2942.10 2773.87 51.98 o -4 4 2 1174.20 908.16 26.71 o -3 4 2 16.67 7.52 11.03 o -2 4 2 973.75 1199.65 29.43 o -1 4 2 2796.14 2671.58 42.84 o 0 4 2 6480.00 6339.10 81.72 o 1 4 2 1281.67 1112.38 25.89 o 2 4 2 2483.61 2374.26 41.12 o 3 4 2 1.18 18.24 14.49 o 4 4 2 1020.53 886.44 34.23 o 5 4 2 3696.65 3725.38 67.97 o 6 4 2 3534.52 3658.40 69.10 o 7 4 2 46.85 80.03 34.19 o 8 4 2 266.92 243.38 33.62 o 9 4 2 349.03 291.21 42.38 o 10 4 2 832.68 870.44 61.70 o 11 4 2 383.69 510.64 65.13 o -11 5 2 368.35 332.96 54.40 o -10 5 2 58.82 45.82 48.60 o -9 5 2 18.55 50.83 72.11 o -8 5 2 2149.05 2235.71 78.44 o -7 5 2 3923.00 3877.48 92.20 o -6 5 2 529.02 487.44 36.16 o -5 5 2 222.35 221.05 21.53 o -4 5 2 1162.88 1233.06 41.98 o -3 5 2 2256.05 2175.22 47.56 o -2 5 2 1986.86 1836.94 38.36 o -1 5 2 606.28 536.89 26.73 o 0 5 2 129.10 155.49 18.03 o 1 5 2 1040.94 1065.09 35.36 o 2 5 2 2459.14 2261.34 46.24 o 3 5 2 2155.25 1947.71 46.88 o 4 5 2 2065.48 2153.70 55.22 o 5 5 2 1470.60 1481.78 47.72 o 6 5 2 183.62 168.08 30.29 o 7 5 2 226.08 215.21 33.74 o 8 5 2 2690.41 2701.37 91.12 o 9 5 2 1269.88 1243.97 116.43 o 10 5 2 33.17 -44.38 46.72 o -10 6 2 55.86 77.26 46.41 o -9 6 2 85.04 106.14 44.55 o -8 6 2 3.52 -11.46 50.79 o -7 6 2 141.34 93.15 31.25 o -6 6 2 328.38 305.80 42.87 o -5 6 2 1789.01 1646.44 59.51 o -4 6 2 180.81 198.87 30.88 o -3 6 2 567.00 552.64 30.35 o -2 6 2 40.30 63.18 22.77 o -1 6 2 2309.79 2330.82 101.24 o 0 6 2 745.87 683.83 39.97 o 1 6 2 668.88 673.59 40.53 o 2 6 2 407.17 423.74 31.93 o 3 6 2 132.04 101.55 25.44 o 4 6 2 478.53 422.15 32.39 o 5 6 2 451.81 495.86 39.70 o 6 6 2 237.20 267.60 43.37 o 7 6 2 576.91 555.35 44.91 o 8 6 2 151.77 117.13 47.88 o 9 6 2 1238.05 1061.63 83.16 o -8 7 2 513.58 591.74 65.10 o -7 7 2 176.44 245.82 50.28 o -6 7 2 378.88 385.08 76.35 o -5 7 2 16.17 -18.09 29.44 o -4 7 2 41.26 20.33 29.04 o -3 7 2 321.94 346.99 37.73 o -2 7 2 1861.98 1758.63 73.01 o -1 7 2 50.91 42.78 33.40 o 0 7 2 969.11 1026.06 50.87 o 1 7 2 297.18 331.96 42.39 o 2 7 2 960.24 919.90 49.99 o 3 7 2 39.58 6.37 30.93 o 4 7 2 179.07 212.23 37.04 o 5 7 2 24.49 11.71 31.45 o 6 7 2 2.59 42.17 33.08 o 7 7 2 215.74 181.95 66.78 o -6 8 2 186.16 165.88 52.71 o -5 8 2 131.64 58.90 38.87 o -4 8 2 513.92 375.99 48.84 o 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