#------------------------------------------------------------------------------ #$Date: 2016-06-25 04:21:35 +0300 (Sat, 25 Jun 2016) $ #$Revision: 183915 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020539.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_2020539 _cell_angle_alpha 90.000 _cell_angle_beta 95.510 _cell_angle_gamma 90.000 _cell_length_a 12.0922 _cell_length_b 13.9102 _cell_length_c 23.1235 _exptl_crystal_F_000 1784.00 _reflns_d_resolution_high 0.7800 _cod_data_source_file sk3627mol-1sup2.hkl _cod_data_source_block mol-1 _shelx_title ' mol-1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 405.13 _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 0 775.83 743.87 44.84 o 3 0 0 29117.80 34145.55 1340.65 o 4 0 0 14041.73 14025.65 220.33 o 5 0 0 5208.68 4899.12 130.60 o 6 0 0 11012.95 10846.41 248.25 o 7 0 0 44120.05 46509.36 617.29 o 8 0 0 13712.29 13002.34 262.95 o 9 0 0 2677.95 2450.96 177.13 o 10 0 0 2276.48 1994.43 138.72 o 11 0 0 4473.74 4351.76 179.22 o 12 0 0 2246.53 2488.65 241.98 o 13 0 0 4498.64 5066.42 313.21 o 14 0 0 1925.95 2411.45 281.57 o 15 0 0 1615.07 2121.52 631.24 o 1 1 0 12357.97 13104.16 184.80 o 2 1 0 36637.89 41792.55 347.57 o 3 1 0 700.39 764.62 55.62 o 4 1 0 6153.71 6623.18 98.30 o 5 1 0 27593.42 29619.52 284.74 o 6 1 0 2008.10 2257.30 74.14 o 7 1 0 1026.29 1058.22 67.48 o 8 1 0 4990.26 4958.47 114.88 o 9 1 0 7471.06 6895.64 144.38 o 10 1 0 3004.19 2820.01 106.24 o 11 1 0 651.18 788.76 98.73 o 12 1 0 645.15 703.43 124.85 o 13 1 0 158.89 386.09 133.55 o 14 1 0 50.22 226.70 257.98 o 15 1 0 517.32 939.79 290.60 o 0 2 0 357.52 448.38 38.81 o 1 2 0 12.58 14.49 16.39 o 2 2 0 3.62 19.68 23.89 o 3 2 0 1953.19 1829.81 51.46 o 4 2 0 1473.95 1922.70 47.78 o 5 2 0 502.18 703.33 33.38 o 6 2 0 42.00 54.27 36.28 o 7 2 0 1088.16 1108.00 61.07 o 8 2 0 3860.95 3917.82 99.48 o 9 2 0 1181.22 1330.10 110.78 o 10 2 0 374.48 462.35 92.12 o 11 2 0 676.73 720.38 95.81 o 12 2 0 5.01 54.90 81.95 o 13 2 0 101.71 286.46 115.91 o 14 2 0 320.98 534.84 190.28 o 15 2 0 39.38 333.56 263.40 o 1 3 0 36896.19 42341.46 606.42 o 2 3 0 2615.76 2402.04 59.34 o 3 3 0 29832.15 31097.77 284.98 o 4 3 0 26722.43 27538.16 234.62 o 5 3 0 8135.79 7937.37 142.55 o 6 3 0 3067.17 3232.83 108.21 o 7 3 0 104.39 26.73 61.10 o 8 3 0 4058.62 3911.37 136.81 o 9 3 0 9851.32 8999.69 347.09 o 10 3 0 10151.88 10251.53 218.18 o 11 3 0 2595.90 2618.90 139.63 o 12 3 0 1719.49 1578.14 132.16 o 13 3 0 2.23 162.48 117.24 o 14 3 0 645.21 1007.01 212.88 o 15 3 0 1156.31 1447.18 272.17 o 0 4 0 79496.44 88623.10 1032.82 o 1 4 0 132.83 204.41 35.42 o 2 4 0 7156.77 7883.71 108.37 o 3 4 0 1292.08 1373.60 57.14 o 4 4 0 9955.27 9802.49 234.91 o 5 4 0 23339.86 24084.17 217.96 o 6 4 0 18333.45 17604.98 246.89 o 7 4 0 21133.74 20758.98 286.29 o 8 4 0 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820.83 109.14 o 12 6 0 570.58 731.99 115.51 o 13 6 0 1357.14 1702.63 186.18 o 14 6 0 419.44 766.71 205.44 o 1 7 0 22194.65 23400.82 254.68 o 2 7 0 19960.38 20161.72 230.76 o 3 7 0 32210.55 31953.69 324.80 o 4 7 0 23345.13 23137.76 258.53 o 5 7 0 5378.78 5128.35 111.39 o 6 7 0 981.01 1012.20 62.52 o 7 7 0 1070.40 1010.28 95.26 o 8 7 0 10356.97 10489.14 216.17 o 9 7 0 11453.16 10931.95 229.12 o 10 7 0 7282.04 6806.24 317.37 o 11 7 0 1692.67 1590.73 148.39 o 12 7 0 609.90 417.48 116.51 o 13 7 0 11.97 -32.30 105.50 o 14 7 0 352.81 639.94 218.35 o 0 8 0 18282.96 18790.25 499.36 o 1 8 0 13786.12 14601.00 194.78 o 2 8 0 8431.63 8673.20 143.30 o 3 8 0 557.50 682.55 61.12 o 4 8 0 1526.80 1489.00 69.02 o 5 8 0 2852.47 2688.24 87.87 o 6 8 0 6464.06 6360.09 122.99 o 7 8 0 6564.01 6502.19 237.64 o 8 8 0 4351.00 4073.10 151.84 o 9 8 0 491.87 441.90 104.17 o 10 8 0 9.28 54.88 96.80 o 11 8 0 3.99 -6.42 99.14 o 12 8 0 662.83 466.02 123.93 o 13 8 0 2371.96 2335.77 404.72 o 1 9 0 967.87 906.21 70.22 o 2 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11 0 3129.18 3420.14 208.35 o 10 11 0 2729.58 2721.31 316.90 o 11 11 0 2781.41 2657.88 200.26 o 12 11 0 1110.95 1250.85 210.82 o 0 12 0 92.59 204.50 82.23 o 1 12 0 1300.31 1505.68 95.60 o 2 12 0 1986.20 1936.15 121.75 o 3 12 0 6.17 74.19 73.61 o 4 12 0 37.77 45.99 72.19 o 5 12 0 2.21 72.36 72.60 o 6 12 0 1055.81 986.67 105.59 o 7 12 0 717.24 659.45 119.17 o 8 12 0 1244.91 1202.73 145.59 o 9 12 0 1391.64 1128.84 231.23 o 10 12 0 58.33 -13.91 141.78 o 11 12 0 40.84 173.65 187.31 o 1 13 0 872.63 909.88 96.10 o 2 13 0 3048.47 3118.81 140.91 o 3 13 0 3105.42 3257.42 142.76 o 4 13 0 2180.65 2438.81 157.79 o 5 13 0 2334.79 2306.71 137.09 o 6 13 0 62.92 153.80 96.80 o 7 13 0 801.79 985.39 136.21 o 8 13 0 1174.72 1513.35 220.98 o 9 13 0 1123.78 1536.38 298.31 o 10 13 0 1168.07 1771.68 384.71 o 0 14 0 15189.40 14956.35 412.73 o 1 14 0 13313.48 12800.79 246.13 o 2 14 0 5787.34 5218.07 180.63 o 3 14 0 504.15 513.94 90.75 o 4 14 0 88.34 306.55 92.53 o 5 14 0 4251.44 4279.23 166.06 o 6 14 0 4257.10 4474.55 203.95 o 7 14 0 4359.15 4474.81 216.76 o 8 14 0 3181.94 3331.45 208.78 o 9 14 0 878.47 730.80 148.72 o 1 15 0 580.08 698.49 108.97 o 2 15 0 2016.06 2586.12 152.32 o 3 15 0 3806.10 3799.42 170.06 o 4 15 0 3274.24 3231.38 159.77 o 5 15 0 1535.22 1373.05 145.86 o 6 15 0 286.88 180.10 109.88 o 7 15 0 238.96 266.86 164.75 o 8 15 0 615.51 905.18 251.34 o 0 16 0 126.13 74.94 129.87 o 1 16 0 9.61 40.82 87.03 o 2 16 0 36.82 -2.31 87.07 o 3 16 0 18.00 79.60 90.14 o 4 16 0 111.51 152.87 90.36 o 5 16 0 241.47 495.51 121.79 o 6 16 0 10.06 -97.72 154.02 o 1 17 0 1063.71 1428.98 145.79 o 2 17 0 2169.33 2257.05 166.77 o 3 17 0 2645.00 3035.95 192.48 o 4 17 0 1696.42 1889.23 200.57 o -15 1 1 500.42 751.85 352.40 o -14 1 1 1033.71 1307.23 233.28 o -13 1 1 2542.53 2823.32 346.09 o -12 1 1 7161.57 7118.07 299.92 o -11 1 1 2749.64 2697.62 134.39 o -10 1 1 32.90 -16.17 55.39 o -9 1 1 231.52 113.98 57.68 o -8 1 1 6916.74 7125.98 131.50 o -7 1 1 16920.00 16131.83 198.11 o -6 1 1 13474.97 12698.80 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1 53608.07 57999.73 497.83 o 2 5 1 38798.86 42812.13 359.37 o 3 5 1 545.85 684.51 35.32 o 4 5 1 1377.42 1511.62 77.00 o 5 5 1 10699.18 10204.38 158.53 o 6 5 1 9214.77 7983.50 301.15 o 7 5 1 21561.65 21337.17 297.44 o 8 5 1 12497.70 12221.29 259.15 o 9 5 1 3376.41 3219.23 142.19 o 10 5 1 89.28 123.84 79.28 o 11 5 1 711.30 966.29 109.85 o 12 5 1 2566.57 3021.29 168.49 o 13 5 1 3179.13 3613.72 286.24 o 14 5 1 2025.04 2225.78 424.86 o -14 6 1 215.31 261.23 253.98 o -13 6 1 0.06 35.74 98.68 o -12 6 1 665.55 325.04 106.74 o -11 6 1 3760.23 2762.18 147.41 o -10 6 1 6397.24 5799.23 235.35 o -9 6 1 8795.32 8361.41 203.63 o -8 6 1 7791.76 7033.07 178.04 o -7 6 1 3289.48 3110.92 128.72 o -6 6 1 77.96 92.11 39.31 o -5 6 1 3419.97 3657.41 92.32 o -4 6 1 6663.70 6403.82 114.66 o -3 6 1 11176.96 11436.21 163.69 o -2 6 1 13701.76 14141.43 174.21 o -1 6 1 2938.18 3028.87 79.39 o 0 6 1 438.20 633.06 51.73 o 1 6 1 3672.48 4351.86 104.75 o 2 6 1 8352.41 8786.18 126.37 o 3 6 1 7070.63 7387.18 136.26 o 4 6 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