#------------------------------------------------------------------------------ #$Date: 2018-12-19 05:31:21 +0200 (Wed, 19 Dec 2018) $ #$Revision: 212659 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/03/1550374.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_1550374 _cell_angle_alpha 90.000 _cell_angle_beta 102.598 _cell_angle_gamma 90.000 _cell_length_a 8.7110 _cell_length_b 24.1710 _cell_length_c 11.0653 _exptl_crystal_F_000 1548.00 _reflns_d_resolution_high 0.7586 _cod_data_source_file zq4033Isup2.hkl _cod_data_source_block I _shelx_title ' P21-c_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 565.49 _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 46018.41 46511.42 420.74 o 2 0 0 1261.93 1162.10 18.31 o 3 0 0 14050.12 13051.47 106.91 o 4 0 0 54276.09 54461.91 379.79 o 5 0 0 334.95 337.81 21.37 o 6 0 0 15980.16 16493.43 152.12 o 7 0 0 552.47 516.04 33.49 o 8 0 0 714.31 782.53 43.46 o 9 0 0 22808.55 22761.31 239.28 o 10 0 0 622.10 693.41 74.18 o 11 0 0 33406.50 32913.80 427.47 o 1 1 0 1914.37 1914.30 13.75 o 2 1 0 1140.56 1161.55 15.94 o 3 1 0 0.00 11.49 5.98 o 4 1 0 97.86 178.76 10.50 o 5 1 0 928.98 971.90 22.05 o 6 1 0 516.43 602.77 21.30 o 7 1 0 117.72 132.37 18.97 o 8 1 0 359.51 387.12 25.85 o 9 1 0 125.36 152.38 32.98 o 10 1 0 56.23 41.91 38.59 o 11 1 0 736.50 1003.26 70.17 o 1 2 0 41805.59 41652.37 207.48 o 2 2 0 15725.69 15723.24 94.39 o 3 2 0 43320.85 42572.79 213.69 o 4 2 0 22457.74 22225.32 128.56 o 5 2 0 3386.11 3486.99 37.73 o 6 2 0 125.44 121.76 15.22 o 7 2 0 850.52 820.45 27.63 o 8 2 0 4772.57 4739.59 61.76 o 9 2 0 22518.33 22238.52 163.32 o 10 2 0 1355.04 1307.29 57.53 o 11 2 0 12471.07 12566.32 192.57 o 1 3 0 871.66 946.33 10.59 o 2 3 0 5794.20 5802.75 38.66 o 3 3 0 7.35 10.97 5.57 o 4 3 0 343.79 405.92 14.48 o 5 3 0 729.35 706.41 21.57 o 6 3 0 340.95 277.54 17.29 o 7 3 0 348.38 349.84 23.25 o 8 3 0 4.07 -0.79 23.11 o 9 3 0 1375.51 1388.42 49.06 o 10 3 0 136.92 211.95 54.63 o 11 3 0 952.73 871.59 86.46 o 0 4 0 3415.49 3304.68 31.47 o 1 4 0 21851.83 22182.58 109.77 o 2 4 0 1244.89 1305.26 15.73 o 3 4 0 18741.10 18688.58 105.16 o 4 4 0 2560.31 2556.80 28.45 o 5 4 0 1793.07 1708.04 28.50 o 6 4 0 12361.96 12382.66 92.62 o 7 4 0 2605.41 2499.68 43.41 o 8 4 0 4404.42 4435.31 62.45 o 9 4 0 1739.85 1810.35 54.36 o 10 4 0 1019.14 952.65 59.13 o 11 4 0 142.56 86.26 70.83 o 1 5 0 9057.14 8981.14 51.94 o 2 5 0 13917.97 13876.38 79.51 o 3 5 0 2526.19 2396.52 27.22 o 4 5 0 18.14 15.36 8.69 o 5 5 0 1453.56 1430.87 30.23 o 6 5 0 3.93 17.46 16.04 o 7 5 0 395.83 455.58 24.93 o 8 5 0 3324.66 3206.21 58.59 o 9 5 0 5188.88 5014.06 87.10 o 10 5 0 457.36 521.62 52.42 o 11 5 0 365.87 370.45 80.79 o 0 6 0 18870.88 18224.73 143.57 o 1 6 0 6.95 31.37 5.43 o 2 6 0 21234.19 20477.45 111.59 o 3 6 0 39084.74 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15 0 3.27 -2.51 41.59 o 9 15 0 2002.29 2137.27 79.54 o 0 16 0 40643.42 40819.58 320.49 o 1 16 0 737.89 753.81 23.28 o 2 16 0 1718.07 1695.58 32.02 o 3 16 0 7496.03 7412.06 69.47 o 4 16 0 526.41 525.91 26.23 o 5 16 0 2847.98 2950.37 49.57 o 6 16 0 11231.21 11094.90 95.05 o 7 16 0 970.18 917.69 37.77 o 8 16 0 108.70 83.40 48.63 o 9 16 0 11566.28 11581.79 163.18 o 1 17 0 1300.81 1337.02 30.61 o 2 17 0 2.31 -2.30 14.87 o 3 17 0 1454.65 1490.53 32.37 o 4 17 0 13251.33 13331.76 108.76 o 5 17 0 17278.39 17054.12 122.00 o 6 17 0 568.34 499.05 30.26 o 7 17 0 765.81 759.71 37.28 o 8 17 0 3481.66 3449.48 86.38 o 9 17 0 2443.22 2443.63 106.82 o 0 18 0 1444.09 1560.50 54.12 o 1 18 0 18.54 43.55 15.89 o 2 18 0 4572.43 4492.53 51.65 o 3 18 0 17473.02 18055.26 119.58 o 4 18 0 2750.37 2866.90 51.90 o 5 18 0 610.42 708.97 31.36 o 6 18 0 426.52 455.56 32.07 o 7 18 0 268.66 332.38 36.58 o 8 18 0 1690.02 1704.31 68.10 o 9 18 0 5190.14 5158.44 128.50 o 1 19 0 83.08 96.48 17.55 o 2 19 0 160.69 134.09 19.04 o 3 19 0 6565.37 6899.18 68.59 o 4 19 0 13223.91 13707.94 109.07 o 5 19 0 804.69 877.85 33.31 o 6 19 0 1867.44 1744.93 49.17 o 7 19 0 2522.54 2552.73 64.87 o 8 19 0 12806.79 13029.62 161.00 o 0 20 0 36.30 1.14 27.21 o 1 20 0 1435.09 1474.00 36.34 o 2 20 0 14.70 11.29 19.61 o 3 20 0 3.17 37.45 20.95 o 4 20 0 83.77 76.88 23.64 o 5 20 0 189.95 219.93 29.44 o 6 20 0 98.19 136.67 32.74 o 7 20 0 18.68 66.88 34.83 o 8 20 0 3.43 30.75 49.73 o 1 21 0 579.09 589.29 25.88 o 2 21 0 8981.07 9209.13 82.30 o 3 21 0 6894.13 6705.92 72.35 o 4 21 0 201.69 206.35 20.56 o 5 21 0 643.79 635.34 36.17 o 6 21 0 276.43 315.86 39.91 o 7 21 0 53.39 13.47 45.32 o 8 21 0 5121.42 5065.26 113.79 o 0 22 0 1364.84 1437.40 58.31 o 1 22 0 3.33 -6.66 22.73 o 2 22 0 1738.73 1772.04 42.02 o 3 22 0 7846.51 7608.32 79.80 o 4 22 0 46.07 42.59 28.10 o 5 22 0 211.12 272.12 29.73 o 6 22 0 1175.92 1059.27 49.82 o 7 22 0 363.94 306.40 42.61 o 8 22 0 1756.77 1638.61 81.33 o 1 23 0 72.41 42.30 26.19 o 2 23 0 22082.34 22456.61 155.09 o 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0 3 1 31322.88 29923.46 141.36 o 1 3 1 1301.88 1379.21 13.98 o 2 3 1 47.36 64.60 5.40 o 3 3 1 333.23 405.68 12.40 o 4 3 1 2482.24 2251.57 27.70 o 5 3 1 1965.00 1936.42 31.94 o 6 3 1 457.42 416.54 20.23 o 7 3 1 258.46 242.80 21.54 o 8 3 1 12209.25 12163.29 101.43 o 9 3 1 9935.45 10102.20 119.55 o 10 3 1 786.71 737.53 53.88 o -11 4 1 175.69 208.94 65.42 o -10 4 1 58.69 35.85 42.49 o -9 4 1 848.37 845.52 37.88 o -8 4 1 2314.77 2316.61 48.04 o -7 4 1 295.89 320.41 23.41 o -6 4 1 98.59 115.74 16.33 o -5 4 1 16.89 59.78 11.67 o -4 4 1 5343.48 5544.46 46.29 o -3 4 1 1649.24 1758.45 20.03 o -2 4 1 68.21 133.07 6.06 o -1 4 1 4588.67 4376.84 28.03 o 0 4 1 3603.95 3500.23 24.46 o 1 4 1 4303.83 4376.78 30.16 o 2 4 1 18680.41 19149.92 105.99 o 3 4 1 22.21 10.17 6.69 o 4 4 1 4347.19 4258.26 39.43 o 5 4 1 1883.73 1716.67 33.82 o 6 4 1 2315.85 2431.25 39.43 o 7 4 1 540.85 518.23 24.95 o 8 4 1 1401.91 1444.56 41.33 o 9 4 1 770.27 890.81 48.70 o 10 4 1 562.67 392.87 58.30 o -11 5 1 765.92 820.03 69.35 o 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