#------------------------------------------------------------------------------ #$Date: 2016-10-22 04:20:23 +0300 (Sat, 22 Oct 2016) $ #$Revision: 187493 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/43/1544339.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_1544339 _cell_angle_alpha 90.000 _cell_angle_beta 90.173 _cell_angle_gamma 90.000 _cell_length_a 8.5071 _cell_length_b 20.9755 _cell_length_c 8.9099 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8331 _cod_data_source_file su4084Isup2.hkl _cod_data_source_block I _shelx_title ' mh630_1 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 294.29 _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 2 0 0 1.83 0.03 5.50 o 3 0 0 59074.54 60015.06 321.94 o 4 0 0 1762.69 1718.27 16.61 o 5 0 0 1107.23 1096.56 20.65 o 6 0 0 1074.82 994.31 24.71 o 7 0 0 430.73 443.23 31.56 o 8 0 0 1133.28 1081.33 31.71 o 9 0 0 1393.25 1323.84 51.90 o 10 0 0 74.78 108.19 32.97 o 2 1 0 1513.94 1609.00 11.97 o 3 1 0 7689.28 7830.15 35.73 o 4 1 0 3873.68 3730.04 16.30 o 5 1 0 1265.10 1323.33 11.22 o 6 1 0 1355.66 1408.89 16.85 o 7 1 0 488.28 499.10 15.89 o 8 1 0 7.31 19.83 12.78 o 9 1 0 81.28 97.99 20.47 o 10 1 0 41.08 67.25 22.16 o 1 2 0 4298.28 4597.42 26.50 o 2 2 0 3741.97 3790.85 44.50 o 3 2 0 6281.97 6342.38 20.00 o 4 2 0 2260.11 2140.02 11.76 o 5 2 0 2472.80 2331.80 13.77 o 6 2 0 239.03 250.56 8.76 o 7 2 0 185.13 197.44 9.95 o 8 2 0 11.89 11.34 9.16 o 9 2 0 769.71 790.06 30.63 o 10 2 0 181.49 207.96 25.57 o 1 3 0 3621.73 3633.54 15.41 o 2 3 0 49.79 74.23 6.34 o 3 3 0 1338.45 1362.54 8.62 o 4 3 0 704.80 721.61 7.13 o 5 3 0 2523.81 2335.04 20.84 o 6 3 0 85.91 108.02 7.36 o 7 3 0 155.03 147.88 9.15 o 8 3 0 255.33 282.76 11.82 o 9 3 0 23.30 21.56 20.17 o 10 3 0 166.21 164.81 28.63 o 1 4 0 7369.38 7217.42 80.42 o 2 4 0 2894.78 2896.74 21.89 o 3 4 0 1916.65 1920.78 14.15 o 4 4 0 4180.91 4187.65 36.76 o 5 4 0 639.97 597.15 14.62 o 6 4 0 298.53 312.70 9.82 o 7 4 0 221.80 223.98 11.23 o 8 4 0 605.00 593.63 13.54 o 9 4 0 518.14 543.90 34.33 o 10 4 0 38.11 55.98 23.03 o 1 5 0 1813.06 1735.79 11.41 o 2 5 0 1454.73 1379.97 10.65 o 3 5 0 6409.84 6409.30 29.34 o 4 5 0 4584.19 4336.55 30.48 o 5 5 0 78.96 74.07 4.93 o 6 5 0 277.71 297.87 7.42 o 7 5 0 396.21 351.75 19.97 o 8 5 0 60.35 67.74 18.16 o 9 5 0 659.91 677.86 29.27 o 10 5 0 1769.63 1844.35 45.07 o 1 6 0 32.68 34.96 4.73 o 2 6 0 6686.01 6780.13 40.99 o 3 6 0 0.37 9.13 5.88 o 4 6 0 964.98 1052.98 14.47 o 5 6 0 1040.48 1003.29 14.14 o 6 6 0 1063.04 1025.82 15.96 o 7 6 0 357.60 367.54 17.24 o 8 6 0 37.11 21.67 18.21 o 9 6 0 153.90 159.69 23.59 o 1 7 0 11863.32 11709.95 84.89 o 2 7 0 2732.78 2732.26 25.08 o 3 7 0 198.04 152.17 6.69 o 4 7 0 45.88 70.97 7.38 o 5 7 0 214.89 228.18 9.48 o 6 7 0 313.78 333.60 12.19 o 7 7 0 1456.62 1456.39 32.59 o 8 7 0 10.07 25.77 18.06 o 9 7 0 112.76 133.11 37.46 o 0 8 0 1775.81 2155.18 31.39 o 1 8 0 1074.76 1227.37 17.97 o 2 8 0 1636.43 1704.22 10.67 o 3 8 0 128.39 128.45 6.64 o 4 8 0 29.00 37.86 6.54 o 5 8 0 0.76 5.22 7.91 o 6 8 0 119.40 123.07 10.34 o 7 8 0 82.34 91.89 21.62 o 8 8 0 372.59 370.86 23.38 o 9 8 0 174.49 215.23 24.10 o 1 9 0 1837.48 1657.20 15.10 o 2 9 0 9.54 3.53 5.36 o 3 9 0 117.85 133.49 8.76 o 4 9 0 690.61 719.21 10.84 o 5 9 0 2686.84 2474.12 26.54 o 6 9 0 2272.18 2245.92 43.01 o 7 9 0 11.81 20.00 16.79 o 8 9 0 472.27 526.45 30.31 o 9 9 0 378.60 435.44 27.33 o 0 10 0 3844.75 3850.44 44.96 o 1 10 0 66.59 87.85 6.99 o 2 10 0 990.53 995.16 19.79 o 3 10 0 204.36 233.19 6.25 o 4 10 0 35.26 43.91 6.74 o 5 10 0 62.56 84.27 8.35 o 6 10 0 2501.95 2476.07 48.42 o 7 10 0 113.63 136.01 18.38 o 8 10 0 16.35 23.36 18.37 o 9 10 0 173.39 219.33 31.43 o 1 11 0 2597.72 2808.19 19.86 o 2 11 0 4770.10 4910.78 26.83 o 3 11 0 345.47 357.51 7.07 o 4 11 0 0.20 9.36 6.91 o 5 11 0 609.13 621.13 13.59 o 6 11 0 88.53 93.83 13.37 o 7 11 0 121.53 136.59 18.63 o 8 11 0 41.08 48.16 18.49 o 9 11 0 404.03 426.33 27.35 o 0 12 0 1578.85 1680.27 34.66 o 1 12 0 401.12 448.67 10.11 o 2 12 0 3108.32 3065.46 65.15 o 3 12 0 585.38 596.24 9.77 o 4 12 0 1040.97 999.19 16.48 o 5 12 0 2226.54 2242.64 21.10 o 6 12 0 703.59 710.02 18.93 o 7 12 0 653.58 604.93 24.37 o 8 12 0 171.28 176.76 20.95 o 1 13 0 150.16 176.90 8.38 o 2 13 0 108.97 90.93 7.59 o 3 13 0 32.53 31.65 6.78 o 4 13 0 218.71 222.08 7.95 o 5 13 0 131.44 133.32 10.82 o 6 13 0 128.70 122.45 11.85 o 7 13 0 402.11 395.67 22.44 o 8 13 0 15.31 11.04 17.51 o 0 14 0 4411.49 4591.46 57.99 o 1 14 0 945.29 1011.18 23.76 o 2 14 0 2216.69 2212.26 21.56 o 3 14 0 1072.95 1055.77 25.46 o 4 14 0 2888.01 2602.02 64.50 o 5 14 0 1606.35 1574.63 28.09 o 6 14 0 26.05 21.14 10.71 o 7 14 0 72.34 81.71 17.18 o 8 14 0 81.62 103.03 19.99 o 1 15 0 5.48 16.83 7.82 o 2 15 0 973.90 971.20 18.76 o 3 15 0 20.70 27.59 7.76 o 4 15 0 201.89 193.09 8.32 o 5 15 0 21.54 26.00 12.50 o 6 15 0 893.22 896.95 18.34 o 7 15 0 0.08 16.16 15.98 o 8 15 0 17.86 30.30 18.96 o 0 16 0 2031.04 2101.35 44.95 o 1 16 0 128.01 135.01 9.59 o 2 16 0 40.31 47.45 7.89 o 3 16 0 215.98 207.54 9.92 o 4 16 0 758.12 776.20 12.74 o 5 16 0 408.73 402.19 16.72 o 6 16 0 348.79 356.48 14.74 o 7 16 0 345.19 393.50 26.90 o 1 17 0 6.19 13.87 9.18 o 2 17 0 786.73 750.93 13.72 o 3 17 0 70.70 58.76 8.96 o 4 17 0 131.72 130.69 8.91 o 5 17 0 791.58 779.78 20.17 o 6 17 0 8.99 41.41 19.45 o 7 17 0 60.00 75.54 17.24 o 0 18 0 1844.47 1817.10 33.92 o 1 18 0 887.48 833.55 17.31 o 2 18 0 572.83 527.16 12.66 o 3 18 0 381.22 375.61 11.81 o 4 18 0 38.18 50.93 8.38 o 5 18 0 8.23 30.53 18.80 o 6 18 0 316.96 338.22 24.25 o 7 18 0 588.37 587.08 29.20 o 1 19 0 37.76 55.99 10.96 o 2 19 0 2.13 13.56 8.34 o 3 19 0 71.07 81.55 9.52 o 4 19 0 226.06 262.59 21.34 o 5 19 0 1537.04 1512.91 81.75 o 6 19 0 277.68 270.68 24.31 o 0 20 0 79.67 82.36 26.41 o 1 20 0 5.03 25.40 10.77 o 2 20 0 371.21 390.70 12.16 o 3 20 0 191.13 197.32 18.21 o 4 20 0 9.04 12.53 17.02 o 5 20 0 6.97 44.55 20.48 o 6 20 0 255.39 244.61 25.05 o 1 21 0 872.64 882.29 43.26 o 2 21 0 220.44 203.15 13.54 o 3 21 0 376.85 399.98 21.44 o 4 21 0 183.34 229.66 21.19 o 5 21 0 15.56 41.53 20.05 o 0 22 0 2.47 16.74 27.04 o 1 22 0 425.26 440.55 29.65 o 2 22 0 133.62 142.90 16.58 o 3 22 0 48.36 84.77 16.97 o 4 22 0 217.62 255.48 21.95 o 1 23 0 77.11 108.57 14.34 o 2 23 0 2.54 22.84 15.05 o 3 23 0 412.14 471.25 23.61 o 4 23 0 775.06 799.46 30.04 o 0 24 0 313.11 324.69 36.95 o 1 24 0 89.16 130.44 35.55 o 2 24 0 134.85 196.16 34.88 o 3 24 0 0.58 29.82 16.58 o 1 25 0 148.83 170.37 24.82 o -10 1 1 384.07 367.88 27.80 o -9 1 1 154.41 174.50 21.42 o -8 1 1 2058.68 2038.65 32.15 o -7 1 1 934.98 935.87 14.94 o -6 1 1 84.30 91.46 7.40 o -5 1 1 3862.72 3800.56 18.15 o -4 1 1 804.74 837.68 8.87 o -3 1 1 4914.92 4982.24 23.18 o -2 1 1 2322.29 2446.89 11.83 o -1 1 1 1242.10 1383.20 13.03 o 1 1 1 2097.68 2073.37 20.95 o 2 1 1 2869.36 2864.40 22.66 o 3 1 1 2278.15 2333.75 14.85 o 4 1 1 1310.78 1350.87 13.56 o 5 1 1 5076.64 4838.88 26.06 o 6 1 1 104.61 127.87 7.57 o 7 1 1 1786.66 1751.68 23.83 o 8 1 1 1214.31 1189.03 27.48 o 9 1 1 71.23 92.21 21.19 o 10 1 1 285.98 281.68 26.77 o -10 2 1 154.22 173.71 24.20 o -9 2 1 230.58 227.85 37.46 o -8 2 1 548.81 558.16 16.35 o -7 2 1 2476.54 2350.86 18.56 o -6 2 1 2000.79 1957.60 19.99 o -5 2 1 349.84 349.66 7.04 o -4 2 1 906.94 1021.65 9.45 o -3 2 1 6138.48 6332.58 22.41 o -2 2 1 226.26 232.18 5.35 o -1 2 1 5478.44 5743.47 32.34 o 0 2 1 13667.75 14600.75 391.37 o 1 2 1 4905.77 5074.78 28.90 o 2 2 1 144.61 158.54 8.36 o 3 2 1 3721.06 3907.67 16.22 o 4 2 1 766.33 846.71 11.11 o 5 2 1 756.68 759.00 10.86 o 6 2 1 2752.43 2669.80 23.85 o 7 2 1 1650.58 1601.77 25.68 o 8 2 1 266.16 276.63 11.96 o 9 2 1 154.40 188.42 22.19 o 10 2 1 192.13 257.18 26.29 o -10 3 1 1638.40 1596.36 45.41 o -9 3 1 153.11 163.15 22.74 o -8 3 1 254.98 267.11 14.16 o -7 3 1 594.26 621.82 13.05 o -6 3 1 2040.89 1973.53 19.11 o -5 3 1 373.78 353.64 7.34 o -4 3 1 13544.86 13765.25 40.69 o -3 3 1 15863.74 15920.82 109.35 o -2 3 1 765.17 780.91 7.64 o -1 3 1 12333.94 12532.68 104.42 o 0 3 1 467.33 500.01 9.20 o 1 3 1 11689.48 11999.30 67.14 o 2 3 1 1024.77 1011.65 9.67 o 3 3 1 14321.20 14210.23 111.99 o 4 3 1 7993.33 8129.17 50.94 o 5 3 1 199.73 187.21 7.67 o 6 3 1 1006.36 1004.87 17.86 o 7 3 1 601.33 585.72 11.99 o 8 3 1 249.08 245.69 11.44 o 9 3 1 189.27 191.89 23.06 o 10 3 1 1651.77 1664.43 43.44 o -10 4 1 84.23 103.55 23.50 o -9 4 1 580.52 605.36 47.54 o -8 4 1 381.04 377.65 13.02 o -7 4 1 1151.47 1139.66 18.06 o -6 4 1 1073.57 1078.22 10.79 o -5 4 1 1383.63 1317.51 15.88 o -4 4 1 3930.07 4027.69 22.96 o -3 4 1 3159.80 3130.96 19.38 o -2 4 1 1999.57 2073.70 13.82 o -1 4 1 12593.42 12772.34 173.47 o 0 4 1 7502.27 7159.10 114.77 o 1 4 1 16008.71 15863.39 90.26 o 2 4 1 1774.98 1892.66 12.86 o 3 4 1 2843.88 2906.84 38.83 o 4 4 1 2548.43 2545.18 62.72 o 5 4 1 720.60 672.82 28.03 o 6 4 1 1062.86 1037.06 18.07 o 7 4 1 2143.35 1998.81 31.24 o 8 4 1 771.03 726.33 20.46 o 9 4 1 747.07 789.48 31.29 o 10 4 1 178.20 205.15 25.23 o -9 5 1 115.85 133.89 28.61 o -8 5 1 65.28 85.02 19.00 o -7 5 1 219.04 220.22 8.20 o -6 5 1 787.88 801.86 9.48 o -5 5 1 975.91 994.11 9.14 o -4 5 1 1796.75 1732.84 13.39 o -3 5 1 565.96 573.71 7.69 o -2 5 1 6086.71 5985.23 31.25 o -1 5 1 2768.68 2786.31 41.98 o 0 5 1 472.96 471.83 15.72 o 1 5 1 2407.61 2402.93 10.22 o 2 5 1 3951.62 4022.11 19.81 o 3 5 1 1222.13 1250.20 11.00 o 4 5 1 839.38 844.30 11.94 o 5 5 1 575.98 647.45 13.95 o 6 5 1 1021.59 931.46 42.45 o 7 5 1 412.17 366.23 25.35 o 8 5 1 89.02 109.45 20.00 o 9 5 1 65.47 78.95 21.44 o -9 6 1 1007.55 975.27 33.08 o -8 6 1 294.55 272.21 21.66 o -7 6 1 377.65 381.61 15.09 o -6 6 1 283.49 281.26 7.97 o -5 6 1 618.00 613.49 8.71 o -4 6 1 294.32 271.23 7.04 o -3 6 1 3334.73 3297.56 23.61 o -2 6 1 245.85 237.96 7.42 o -1 6 1 2184.44 2140.79 22.19 o 0 6 1 430.84 436.95 8.54 o 1 6 1 3051.01 2934.46 12.32 o 2 6 1 394.16 334.57 4.45 o 3 6 1 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57.78 10.01 o 1 8 1 1444.84 1443.26 11.66 o 2 8 1 1626.39 1667.75 12.65 o 3 8 1 1339.65 1451.05 18.80 o 4 8 1 37.19 43.01 7.26 o 5 8 1 657.79 675.47 13.00 o 6 8 1 3567.11 3568.62 27.17 o 7 8 1 913.05 901.07 27.90 o 8 8 1 0.87 28.34 18.31 o 9 8 1 21.38 49.43 21.11 o -9 9 1 203.10 230.42 23.74 o -8 9 1 464.44 430.98 24.23 o -7 9 1 142.59 142.86 13.15 o -6 9 1 408.02 404.94 13.79 o -5 9 1 161.26 157.37 5.25 o -4 9 1 422.14 403.05 7.16 o -3 9 1 152.43 154.25 7.34 o -2 9 1 6311.50 6387.95 29.12 o -1 9 1 2533.91 2566.94 63.36 o 0 9 1 152.31 168.09 11.71 o 1 9 1 3253.70 3358.79 16.02 o 2 9 1 3427.23 3649.99 18.95 o 3 9 1 97.13 94.52 4.50 o 4 9 1 200.31 209.09 8.72 o 5 9 1 97.30 109.40 9.20 o 6 9 1 198.50 218.58 12.73 o 7 9 1 271.76 273.34 20.32 o 8 9 1 214.78 228.96 21.85 o 9 9 1 96.39 101.40 21.80 o -9 10 1 106.60 123.86 22.29 o -8 10 1 163.96 191.86 21.10 o -7 10 1 105.82 115.27 13.90 o -6 10 1 453.64 460.65 14.24 o -5 10 1 171.01 147.22 5.41 o -4 10 1 3828.16 3820.04 33.77 o -3 10 1 1010.59 912.12 13.12 o -2 10 1 1459.51 1440.87 15.37 o -1 10 1 2710.16 2857.66 54.90 o 0 10 1 3910.85 3615.09 42.35 o 1 10 1 4243.45 4385.53 28.75 o 2 10 1 678.76 721.70 10.27 o 3 10 1 798.86 762.96 20.37 o 4 10 1 3112.05 3150.17 26.89 o 5 10 1 137.94 143.32 8.88 o 6 10 1 782.43 785.21 17.32 o 7 10 1 55.48 93.10 18.16 o 8 10 1 75.60 72.31 19.95 o 9 10 1 190.70 206.07 26.92 o -9 11 1 752.46 764.72 31.12 o -8 11 1 389.83 397.15 26.76 o -7 11 1 260.67 248.72 15.70 o -6 11 1 2362.78 2227.75 35.95 o -5 11 1 1952.86 1929.29 20.91 o -4 11 1 310.74 286.90 6.69 o -3 11 1 891.10 901.21 14.70 o -2 11 1 636.88 609.60 11.39 o -1 11 1 1823.76 1783.50 30.20 o 0 11 1 204.53 244.06 10.81 o 1 11 1 3041.80 2982.76 21.87 o 2 11 1 809.54 863.55 11.32 o 3 11 1 532.47 539.05 8.99 o 4 11 1 176.86 176.59 8.57 o 5 11 1 2428.91 2371.35 21.47 o 6 11 1 1210.13 1208.44 20.15 o 7 11 1 213.07 212.15 19.76 o 8 11 1 329.44 344.87 23.51 o 9 11 1 462.16 549.42 29.20 o -8 12 1 12.72 42.96 18.44 o -7 12 1 72.45 80.38 13.29 o -6 12 1 507.65 488.50 14.72 o -5 12 1 1460.70 1271.69 53.50 o -4 12 1 1126.79 1103.63 11.57 o -3 12 1 4496.37 4515.94 49.48 o -2 12 1 216.85 219.19 7.88 o -1 12 1 3028.79 2988.60 24.18 o 0 12 1 3361.76 3330.79 28.76 o 1 12 1 2002.38 2047.90 15.31 o 2 12 1 216.89 212.35 7.45 o 3 12 1 3108.10 3154.63 34.64 o 4 12 1 804.70 806.14 12.47 o 5 12 1 2079.47 1995.04 20.54 o 6 12 1 286.91 273.09 15.29 o 7 12 1 145.72 146.62 18.85 o 8 12 1 5.95 17.64 18.82 o -8 13 1 37.23 71.97 18.81 o -7 13 1 49.89 66.58 16.69 o -6 13 1 18.94 24.93 10.19 o -5 13 1 444.66 377.34 21.90 o -4 13 1 3009.29 2867.00 30.63 o -3 13 1 277.27 269.82 8.70 o -2 13 1 1335.19 1391.78 34.84 o -1 13 1 80.82 93.03 6.20 o 0 13 1 420.86 445.98 11.85 o 1 13 1 138.68 146.46 7.06 o 2 13 1 2848.34 2809.56 31.76 o 3 13 1 560.33 548.13 13.55 o 4 13 1 1992.99 1950.58 24.63 o 5 13 1 961.79 911.00 15.53 o 6 13 1 19.18 26.46 12.86 o 7 13 1 33.83 53.83 18.04 o 8 13 1 17.73 52.50 19.50 o -8 14 1 36.71 47.08 17.33 o -7 14 1 156.88 159.98 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