#------------------------------------------------------------------------------ #$Date: 2016-12-17 04:25:12 +0200 (Sat, 17 Dec 2016) $ #$Revision: 189172 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/47/1544794.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_1544794 _cell_angle_alpha 90.000 _cell_angle_beta 107.951 _cell_angle_gamma 90.000 _cell_length_a 15.2040 _cell_length_b 6.7388 _cell_length_c 13.0699 _exptl_crystal_F_000 678.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file bt4034Isup2.hkl _cod_data_source_block I _shelx_title ' gs16gs22 PARSMN in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.05 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 3 0 0 4935.85 4670.71 78.64 o 4 0 0 42456.54 34651.88 486.54 o 5 0 0 276.14 205.57 13.09 o 6 0 0 18403.77 18237.86 227.98 o 7 0 0 6389.20 6522.19 142.31 o 8 0 0 2813.07 2582.50 69.15 o 9 0 0 1776.77 1798.12 85.49 o 10 0 0 558.97 671.63 52.15 o 11 0 0 2299.41 2351.95 110.19 o 12 0 0 252.05 280.10 38.32 o 13 0 0 2143.40 2182.12 113.75 o 14 0 0 406.59 448.29 52.62 o 15 0 0 6107.32 5992.72 221.46 o 16 0 0 12.98 40.43 21.62 o 17 0 0 142.11 161.01 40.59 o 1 1 0 13689.46 12519.84 244.04 o 2 1 0 543.12 589.57 9.98 o 3 1 0 14317.96 13311.21 112.94 o 4 1 0 46.56 71.05 4.00 o 5 1 0 1516.25 1455.82 19.93 o 6 1 0 8715.47 8444.37 118.93 o 7 1 0 9722.65 9863.54 135.18 o 8 1 0 8121.69 8070.67 106.85 o 9 1 0 1730.11 1781.59 41.05 o 10 1 0 6554.72 6284.50 137.67 o 11 1 0 377.75 382.79 29.69 o 12 1 0 9036.30 8805.94 209.08 o 13 1 0 39.00 80.53 33.20 o 14 1 0 4181.26 4467.63 126.53 o 15 1 0 330.52 358.45 35.07 o 16 1 0 2915.95 3001.80 107.72 o 17 1 0 1151.27 1269.58 70.10 o 1 2 0 27840.35 24219.79 240.14 o 2 2 0 15633.00 13877.70 110.42 o 3 2 0 662.64 677.22 12.99 o 4 2 0 848.39 808.76 15.66 o 5 2 0 11607.72 11367.64 126.95 o 6 2 0 15023.10 14719.55 132.70 o 7 2 0 5204.75 5422.57 70.51 o 8 2 0 108.43 99.92 8.04 o 9 2 0 6532.30 6448.64 93.36 o 10 2 0 1056.30 1086.62 32.28 o 11 2 0 2298.35 2219.22 71.40 o 12 2 0 4.14 -6.75 19.33 o 13 2 0 4987.59 5163.39 226.66 o 14 2 0 77.61 79.18 19.31 o 15 2 0 2103.88 2080.34 111.06 o 16 2 0 974.96 1063.72 62.46 o 17 2 0 2114.98 2080.93 90.62 o 1 3 0 2464.20 2360.30 29.08 o 2 3 0 634.97 735.65 13.56 o 3 3 0 1940.18 1928.05 46.69 o 4 3 0 3486.82 3641.50 43.79 o 5 3 0 3551.63 3474.41 49.59 o 6 3 0 3793.70 3835.66 42.70 o 7 3 0 2400.60 2397.73 34.74 o 8 3 0 7915.97 7733.03 84.37 o 9 3 0 1598.30 1590.12 29.52 o 10 3 0 6717.50 6720.65 121.67 o 11 3 0 4.86 12.53 7.98 o 12 3 0 3822.32 3929.27 109.29 o 13 3 0 10.89 6.21 10.80 o 14 3 0 2769.54 2874.94 129.23 o 15 3 0 142.89 153.74 24.95 o 16 3 0 1381.02 1443.55 104.28 o 0 4 0 36482.82 31809.69 453.73 o 1 4 0 2.18 19.05 4.35 o 2 4 0 450.04 416.92 10.37 o 3 4 0 4944.78 4856.45 52.46 o 4 4 0 11827.43 11540.48 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57.29 3.64 o 0 2 1 4582.16 4684.90 67.79 o 1 2 1 0.39 3.65 1.51 o 2 2 1 306.91 274.90 6.01 o 3 2 1 1.58 3.17 1.55 o 4 2 1 29.10 28.78 3.36 o 5 2 1 147.87 131.77 7.56 o 6 2 1 285.93 332.39 12.39 o 7 2 1 103.45 106.53 6.79 o 8 2 1 356.62 372.35 15.19 o 9 2 1 128.98 123.00 9.30 o 10 2 1 621.34 586.47 35.40 o 11 2 1 3.36 23.42 11.36 o 12 2 1 94.50 103.37 39.38 o 13 2 1 3.32 3.68 11.71 o 14 2 1 46.63 45.82 25.35 o 15 2 1 42.52 17.89 12.38 o 16 2 1 0.38 -24.82 17.33 o -16 3 1 357.88 328.04 35.05 o -15 3 1 348.94 285.49 32.54 o -14 3 1 107.54 101.28 16.52 o -13 3 1 1028.43 1020.02 45.45 o -12 3 1 1525.16 1457.63 52.34 o -11 3 1 127.52 151.39 20.03 o -10 3 1 7.13 21.46 8.43 o -9 3 1 945.78 981.93 36.47 o -8 3 1 956.26 952.72 29.32 o -7 3 1 1059.55 1085.18 25.86 o -6 3 1 23.67 19.38 4.42 o -5 3 1 2774.56 2811.48 38.68 o -4 3 1 7526.22 7783.36 85.47 o -3 3 1 2156.64 2215.30 32.34 o -2 3 1 3.21 12.64 2.85 o -1 3 1 3.15 11.45 3.56 o 0 3 1 5413.13 5540.70 63.03 o 1 3 1 920.01 951.34 18.56 o 2 3 1 483.82 413.62 11.30 o 3 3 1 1510.58 1502.35 25.87 o 4 3 1 1002.17 1025.21 16.19 o 5 3 1 798.79 795.83 16.95 o 6 3 1 171.04 170.49 9.94 o 7 3 1 60.46 58.79 6.07 o 8 3 1 51.14 45.01 5.02 o 9 3 1 126.82 122.88 9.75 o 10 3 1 802.02 789.82 30.45 o 11 3 1 57.89 77.30 16.23 o 12 3 1 1240.06 1236.90 56.40 o 13 3 1 328.78 312.55 29.68 o 14 3 1 360.79 344.16 32.75 o 15 3 1 169.07 166.56 25.60 o 16 3 1 249.85 236.33 30.88 o -15 4 1 62.19 62.64 27.70 o -14 4 1 22.28 6.48 9.81 o -13 4 1 11.76 6.04 8.90 o -12 4 1 139.17 143.63 18.95 o -11 4 1 293.55 312.79 19.64 o -10 4 1 13.36 14.28 9.06 o -9 4 1 320.39 332.36 19.04 o -8 4 1 141.54 152.58 13.11 o -7 4 1 66.92 67.50 7.11 o -6 4 1 118.21 123.41 8.97 o -5 4 1 6.92 12.44 6.10 o -4 4 1 703.49 688.76 16.32 o -3 4 1 1150.08 1173.07 18.97 o -2 4 1 5.44 11.35 2.86 o -1 4 1 913.83 849.10 17.82 o 0 4 1 424.12 445.76 15.60 o 1 4 1 5.18 13.56 4.00 o 2 4 1 898.40 904.47 22.54 o 3 4 1 303.05 327.19 11.25 o 4 4 1 77.05 73.96 6.76 o 5 4 1 0.85 4.43 2.71 o 6 4 1 26.60 28.75 4.56 o 7 4 1 253.01 236.91 11.19 o 8 4 1 4.92 9.21 5.85 o 9 4 1 5.90 4.05 6.88 o 10 4 1 21.84 51.78 10.18 o 11 4 1 120.31 123.72 13.60 o 12 4 1 2.89 -20.30 12.12 o 13 4 1 24.88 -25.12 25.42 o 14 4 1 203.80 206.50 37.55 o 15 4 1 84.26 78.93 27.32 o -14 5 1 287.75 269.08 34.69 o -13 5 1 144.46 124.26 24.49 o -12 5 1 69.89 57.22 17.05 o -11 5 1 533.61 446.84 56.48 o -10 5 1 482.83 474.43 30.15 o -9 5 1 729.95 741.23 29.56 o -8 5 1 2284.50 2297.63 72.67 o -7 5 1 439.50 439.72 27.55 o -6 5 1 328.06 314.22 15.53 o -5 5 1 213.30 246.08 10.29 o -4 5 1 1499.13 1519.20 26.91 o -3 5 1 1192.28 1152.61 23.05 o -2 5 1 4.20 9.17 3.92 o -1 5 1 49.72 54.52 4.50 o 0 5 1 176.10 150.36 7.65 o 1 5 1 2288.50 2259.45 39.46 o 2 5 1 0.67 1.94 3.70 o 3 5 1 522.63 498.78 16.63 o 4 5 1 435.30 467.23 16.37 o 5 5 1 754.51 755.17 25.02 o 6 5 1 254.30 270.03 22.88 o 7 5 1 308.99 312.16 22.46 o 8 5 1 400.17 420.09 26.64 o 9 5 1 637.49 644.52 40.27 o 10 5 1 93.79 87.57 16.80 o 11 5 1 866.65 882.07 66.13 o 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0 2 2798.01 2925.79 73.45 o 1 0 2 14547.28 14445.20 291.56 o 2 0 2 15.14 28.03 4.60 o 3 0 2 447.00 493.22 18.92 o 4 0 2 5502.30 5516.98 171.05 o 5 0 2 9210.71 9234.59 281.88 o 6 0 2 191.56 235.13 22.41 o 7 0 2 1872.89 1902.08 79.80 o 8 0 2 12490.68 11915.68 295.38 o 9 0 2 685.43 771.72 55.26 o 10 0 2 3051.51 3151.11 126.04 o 11 0 2 1878.98 1752.06 93.04 o 12 0 2 5878.47 6056.46 204.67 o 13 0 2 133.26 120.67 30.56 o 14 0 2 1043.35 1046.38 81.15 o 15 0 2 3004.17 3100.22 151.96 o 16 0 2 2045.57 2049.40 125.43 o -18 1 2 375.47 454.96 44.36 o -17 1 2 2652.08 2612.25 102.69 o -16 1 2 236.12 240.60 29.87 o -15 1 2 3248.73 3158.41 107.17 o -14 1 2 3.45 14.28 9.99 o -13 1 2 1520.87 1487.26 65.09 o -12 1 2 1214.85 1365.98 59.78 o -11 1 2 2976.79 2813.66 58.06 o -10 1 2 1873.96 1997.78 60.86 o -9 1 2 217.76 200.44 11.61 o -8 1 2 730.34 630.35 18.90 o -7 1 2 28.67 42.54 4.71 o -6 1 2 13505.16 12759.82 201.63 o -5 1 2 600.12 738.42 22.87 o -4 1 2 11482.81 11254.05 170.57 o -3 1 2 1090.52 1201.61 25.25 o -2 1 2 6682.32 6591.01 73.66 o -1 1 2 254.67 314.16 12.22 o 0 1 2 32199.84 29691.14 411.49 o 1 1 2 15170.53 15107.88 174.15 o 2 1 2 10843.66 10606.26 128.09 o 3 1 2 19084.53 18355.47 293.97 o 4 1 2 6458.51 6528.00 91.42 o 5 1 2 6141.31 6018.16 93.53 o 6 1 2 1124.83 1121.05 28.61 o 7 1 2 9099.67 9108.84 126.25 o 8 1 2 12.59 20.58 8.59 o 9 1 2 16364.29 15488.50 246.43 o 10 1 2 1226.65 1161.62 50.44 o 11 1 2 1231.50 1221.65 54.30 o 12 1 2 38.87 40.88 16.27 o 13 1 2 3626.50 3614.63 222.28 o 14 1 2 966.47 1059.28 57.96 o 15 1 2 1887.45 1900.28 103.01 o 16 1 2 978.55 1066.27 105.98 o -17 2 2 19.83 47.53 18.11 o -16 2 2 5869.23 5647.27 156.42 o -15 2 2 74.81 68.07 18.99 o -14 2 2 343.09 341.34 26.66 o -13 2 2 1695.07 1896.55 77.34 o -12 2 2 13796.07 13757.69 196.44 o -11 2 2 64.38 64.21 9.33 o -10 2 2 1701.28 1676.65 45.02 o -9 2 2 5330.71 5219.02 98.05 o -8 2 2 17997.75 17711.44 230.78 o -7 2 2 6665.10 6889.90 91.48 o -6 2 2 668.37 691.18 28.93 o -5 2 2 7508.13 6602.94 123.95 o -4 2 2 268.10 251.33 14.30 o -3 2 2 10987.09 10333.16 132.93 o -2 2 2 3808.58 3994.07 100.30 o -1 2 2 5900.22 5707.70 165.71 o 0 2 2 2967.32 3121.69 64.52 o 1 2 2 423.96 586.89 23.61 o 2 2 2 11425.44 11360.49 100.23 o 3 2 2 11606.81 10948.97 106.24 o 4 2 2 816.60 866.80 19.25 o 5 2 2 2062.83 2310.54 38.56 o 6 2 2 15247.62 15014.48 166.76 o 7 2 2 3173.25 3232.76 62.86 o 8 2 2 1133.45 1101.41 40.83 o 9 2 2 1292.09 1319.24 45.53 o 10 2 2 10624.46 10170.19 211.11 o 11 2 2 52.90 46.51 7.50 o 12 2 2 2013.49 2018.59 74.43 o 13 2 2 1460.31 1521.97 98.77 o 14 2 2 3086.49 2908.11 99.52 o 15 2 2 1292.21 1153.29 62.48 o 16 2 2 893.28 876.76 56.41 o -17 3 2 1179.58 1244.76 69.60 o -16 3 2 2.35 4.82 12.69 o -15 3 2 3755.33 3956.03 124.86 o -14 3 2 16.70 43.06 13.52 o -13 3 2 2103.68 2200.94 101.47 o -12 3 2 634.91 668.90 31.19 o -11 3 2 2806.41 2829.27 188.35 o -10 3 2 3001.76 2996.39 100.62 o -9 3 2 3886.93 3890.96 82.53 o -8 3 2 269.78 251.60 17.82 o -7 3 2 743.01 770.16 35.62 o -6 3 2 7554.00 7550.15 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