#------------------------------------------------------------------------------ #$Date: 2016-06-11 05:09:03 +0300 (Sat, 11 Jun 2016) $ #$Revision: 183346 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020523.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_2020523 _cell_angle_alpha 90.000 _cell_angle_beta 98.936 _cell_angle_gamma 90.000 _cell_length_a 12.8263 _cell_length_b 7.1879 _cell_length_c 12.2478 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.7010 _cod_data_source_file wm5294Isup2.hkl _cod_data_source_block I _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.42 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 52633.91 54408.58 190.39 o 4 0 0 40465.59 41136.28 289.29 o 6 0 0 21855.74 21745.23 78.90 o 8 0 0 12535.16 12166.25 36.13 o 10 0 0 13522.08 13650.08 35.61 o 12 0 0 3792.18 3851.90 77.79 o 14 0 0 1618.62 1539.33 18.84 o 16 0 0 7577.30 7359.09 160.76 o 18 0 0 1644.09 1599.65 65.19 o 3 1 0 11942.43 11666.17 87.57 o 5 1 0 4137.55 4000.59 22.40 o 7 1 0 23193.48 22672.37 102.54 o 9 1 0 30547.86 30778.12 141.75 o 11 1 0 10782.44 10750.44 96.88 o 13 1 0 840.25 779.22 11.93 o 15 1 0 7643.15 7408.98 46.11 o 17 1 0 2144.86 2165.16 54.21 o 4 2 0 317.67 319.91 13.37 o 6 2 0 24463.62 24283.67 118.46 o 8 2 0 22415.14 22090.30 125.25 o 10 2 0 14338.30 14097.11 105.32 o 12 2 0 1591.02 1640.21 13.57 o 14 2 0 3121.99 2982.08 41.27 o 16 2 0 4397.63 4226.11 73.37 o 3 3 0 15875.11 15940.98 155.05 o 5 3 0 4305.99 4444.23 22.31 o 7 3 0 31690.33 31537.59 240.94 o 9 3 0 19242.25 19393.98 136.99 o 11 3 0 1807.23 1867.09 21.95 o 13 3 0 211.73 237.28 10.19 o 15 3 0 1649.85 1562.87 35.14 o 17 3 0 2437.78 2395.30 73.39 o 0 4 0 40853.77 38832.15 102.97 o 2 4 0 23486.73 22130.55 364.84 o 4 4 0 1821.71 1710.93 20.33 o 6 4 0 13779.59 14229.96 192.87 o 8 4 0 32822.87 32799.22 381.81 o 10 4 0 3883.23 3971.12 78.19 o 12 4 0 293.02 318.24 15.24 o 14 4 0 39.28 38.99 10.21 o 16 4 0 995.39 944.49 25.04 o 1 5 0 8968.75 9255.78 141.27 o 3 5 0 16427.10 16139.82 126.64 o 5 5 0 317.88 296.61 18.90 o 7 5 0 23618.49 24197.46 144.81 o 9 5 0 20708.34 20817.61 126.73 o 11 5 0 344.04 355.48 10.62 o 13 5 0 871.45 897.08 17.03 o 15 5 0 607.00 608.14 16.22 o 0 6 0 15919.41 16268.04 207.34 o 2 6 0 12357.22 12621.83 165.08 o 4 6 0 322.80 354.52 24.27 o 6 6 0 8456.50 9176.18 161.35 o 8 6 0 9053.82 9245.76 91.38 o 10 6 0 2542.74 2513.80 13.61 o 12 6 0 199.00 209.81 11.38 o 14 6 0 225.07 232.59 17.12 o 1 7 0 9062.08 9553.39 52.29 o 3 7 0 2954.66 2990.90 57.58 o 5 7 0 704.63 806.37 13.37 o 7 7 0 6048.32 6210.25 89.40 o 9 7 0 5351.84 5470.01 106.66 o 11 7 0 1066.43 1026.49 21.46 o 13 7 0 221.41 233.34 13.26 o 0 8 0 13620.83 14416.55 186.60 o 2 8 0 3019.74 3149.37 26.97 o 4 8 0 364.27 433.72 12.86 o 6 8 0 953.36 1016.73 15.81 o 8 8 0 2129.65 2129.27 47.31 o 10 8 0 2744.05 2632.17 97.95 o 1 9 0 5870.65 6064.39 112.53 o 3 9 0 3.76 25.98 11.70 o 5 9 0 407.39 464.90 14.44 o 7 9 0 327.29 362.58 26.84 o 0 10 0 5182.55 5015.96 221.90 o 2 10 0 1420.88 1397.59 77.75 o 4 10 0 372.39 409.13 22.69 o -17 1 1 443.79 438.66 22.56 o -15 1 1 362.40 356.88 11.37 o -13 1 1 403.83 425.75 11.55 o -11 1 1 8.49 32.31 11.25 o -9 1 1 188.16 214.42 11.83 o -7 1 1 1346.19 1266.94 25.13 o -5 1 1 507.50 540.29 14.80 o -3 1 1 213.84 239.06 14.65 o -1 1 1 5260.62 5867.72 38.63 o 1 1 1 196.90 225.89 22.60 o 3 1 1 13555.35 13616.41 168.07 o 5 1 1 2231.03 2267.34 17.49 o 7 1 1 5756.75 5919.93 59.15 o 9 1 1 2486.32 2401.65 26.20 o 11 1 1 2601.04 2761.18 14.59 o 13 1 1 280.16 280.40 11.33 o 15 1 1 555.04 544.99 12.40 o 17 1 1 2.57 1.92 11.26 o -16 2 1 1200.08 1229.82 25.98 o -14 2 1 64.49 85.41 10.32 o -12 2 1 774.34 782.29 12.09 o -10 2 1 83.82 94.46 11.59 o -8 2 1 586.39 586.40 11.36 o -6 2 1 4400.65 4010.14 26.95 o -4 2 1 8118.89 7971.81 58.42 o -2 2 1 2072.25 2135.98 25.03 o 0 2 1 13787.23 13347.82 53.14 o 2 2 1 122.91 79.73 11.97 o 4 2 1 76.24 120.68 12.53 o 6 2 1 1075.20 1081.36 28.54 o 8 2 1 379.01 356.84 9.42 o 10 2 1 3303.35 3231.32 22.80 o 12 2 1 0.87 26.21 9.79 o 14 2 1 841.06 790.16 11.29 o 16 2 1 18.36 30.55 10.35 o -17 3 1 484.35 495.64 16.52 o -15 3 1 665.97 708.96 14.59 o -13 3 1 95.31 113.96 9.63 o -11 3 1 274.63 280.61 9.78 o -9 3 1 1324.78 1330.60 21.55 o -7 3 1 407.58 391.62 11.07 o -5 3 1 20362.50 19884.00 181.38 o -3 3 1 91.98 110.61 11.31 o -1 3 1 18675.75 18208.13 325.56 o 1 3 1 1732.33 1536.99 32.99 o 3 3 1 27.12 33.28 11.99 o 5 3 1 198.54 425.91 87.19 o 7 3 1 1.37 13.27 10.61 o 9 3 1 1494.94 1435.86 17.43 o 11 3 1 2208.06 2231.60 22.62 o 13 3 1 111.83 102.04 10.21 o 15 3 1 783.98 802.80 14.05 o 17 3 1 55.49 68.55 13.37 o -16 4 1 672.52 636.06 22.05 o -14 4 1 470.79 476.93 12.76 o -12 4 1 7.22 12.24 10.85 o -10 4 1 12.87 31.12 9.74 o -8 4 1 833.49 836.34 11.67 o -6 4 1 5566.82 5545.29 112.78 o -4 4 1 1772.62 1712.18 14.11 o -2 4 1 3599.30 3408.27 53.92 o 0 4 1 4003.81 3998.55 117.60 o 2 4 1 386.52 326.29 11.34 o 4 4 1 659.43 672.14 13.36 o 6 4 1 606.33 703.87 33.49 o 8 4 1 523.17 509.64 11.13 o 10 4 1 3850.97 4044.86 36.30 o