#------------------------------------------------------------------------------ #$Date: 2021-09-15 04:49:56 +0300 (Wed, 15 Sep 2021) $ #$Revision: 269149 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243919.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_2243919 _cell_angle_alpha 90.000 _cell_angle_beta 109.342 _cell_angle_gamma 90.000 _cell_length_a 21.1079 _cell_length_b 14.0026 _cell_length_c 19.4346 _exptl_crystal_F_000 3448.00 _reflns_d_resolution_high 0.6796 _cod_data_source_file tx20411sup2.hkl _cod_data_source_block 1 _shelx_title ' 1_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1204.85 _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 88231.03 84865.80 4193.47 o 4 0 0 6731.64 7117.74 241.46 o 6 0 0 18861.38 18167.15 504.45 o 8 0 0 1451666.75 1544505.50 53887.19 o 10 0 0 45047.46 45518.93 1667.15 o 12 0 0 11807.63 13177.57 594.26 o 14 0 0 61239.06 61735.89 2134.98 o 16 0 0 300410.91 300726.44 9893.08 o 18 0 0 1190.42 1273.80 360.50 o 20 0 0 4132.16 4430.99 435.27 o 22 0 0 13368.34 14877.78 804.23 o 24 0 0 61595.63 64302.54 2272.88 o 26 0 0 10076.93 10082.23 906.82 o 28 0 0 5013.20 5243.44 840.06 o 1 1 0 1553.15 504.18 84.04 o 3 1 0 4708.28 5120.43 96.50 o 5 1 0 104868.96 107716.31 1706.18 o 7 1 0 3826.99 4140.33 140.71 o 9 1 0 46638.23 49062.18 1144.19 o 11 1 0 2688.11 2828.44 182.99 o 13 1 0 72250.24 74208.64 1849.70 o 15 1 0 21020.16 21631.24 621.70 o 17 1 0 21263.47 21479.92 687.95 o 19 1 0 7286.17 6784.59 368.04 o 21 1 0 26874.34 26044.42 803.09 o 23 1 0 8126.49 8955.76 467.07 o 25 1 0 7739.78 6402.08 587.47 o 27 1 0 5826.19 6644.37 652.17 o 29 1 0 6525.81 5151.62 737.65 o 0 2 0 956317.75 863145.00 21914.02 o 2 2 0 10694.95 11899.58 216.98 o 4 2 0 228129.92 237714.00 3411.83 o 6 2 0 37105.99 39089.55 686.78 o 8 2 0 437921.84 438880.75 8236.50 o 10 2 0 3606.08 3551.95 167.39 o 12 2 0 15278.09 14535.56 451.21 o 14 2 0 8724.44 9404.30 374.37 o 16 2 0 126943.12 128077.70 3049.08 o 18 2 0 10494.66 10979.53 473.31 o 20 2 0 8819.64 9379.51 499.68 o 22 2 0 1815.09 2314.28 327.06 o 24 2 0 33642.90 35859.72 1137.46 o 26 2 0 13862.70 14089.58 794.25 o 28 2 0 3766.09 4024.21 584.59 o 1 3 0 4696.23 4954.30 163.09 o 3 3 0 1310.90 1705.96 76.35 o 5 3 0 259250.09 265718.66 4188.52 o 7 3 0 96147.60 94838.52 1782.24 o 9 3 0 55.72 353.02 95.00 o 11 3 0 1583.66 1980.38 159.46 o 13 3 0 159909.89 161084.83 3936.96 o 15 3 0 75816.98 74971.16 1922.47 o 17 3 0 10133.13 10588.98 516.29 o 19 3 0 12470.74 12670.02 542.12 o 21 3 0 93753.95 94457.59 2540.98 o 23 3 0 27558.19 28393.05 918.79 o 25 3 0 7054.54 7621.16 607.54 o 27 3 0 9917.86 10632.54 716.67 o 0 4 0 27844.37 26029.52 1025.12 o 2 4 0 542968.69 576930.44 10112.29 o 4 4 0 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6951.47 o 6 6 0 96644.77 93064.11 2049.00 o 8 6 0 29.81 193.91 135.73 o 10 6 0 196562.11 192824.33 3903.92 o 12 6 0 81012.52 77034.75 1601.14 o 14 6 0 26795.27 27704.72 753.51 o 16 6 0 683.94 765.79 242.14 o 18 6 0 42906.54 42995.83 1230.55 o 20 6 0 21599.46 22272.12 900.83 o 22 6 0 272.00 577.42 420.93 o 24 6 0 4095.46 4231.44 587.23 o 26 6 0 8061.97 8787.27 1470.24 o 28 6 0 1157.20 107.12 899.03 o 1 7 0 88393.22 85792.81 1910.42 o 3 7 0 218234.69 211860.14 4696.72 o 5 7 0 66914.92 67437.42 1400.04 o 7 7 0 484.89 539.28 172.51 o 9 7 0 170822.47 166137.28 3302.40 o 11 7 0 193970.56 187208.47 3718.85 o 13 7 0 9240.92 9944.30 439.63 o 15 7 0 21500.40 21514.04 733.92 o 17 7 0 129959.86 126781.31 2840.43 o 19 7 0 88487.10 88892.70 2218.83 o 21 7 0 317.88 238.53 447.02 o 23 7 0 22451.03 22128.41 1211.16 o 25 7 0 65671.00 70362.48 2515.13 o 27 7 0 24357.77 24205.18 1620.39 o 0 8 0 175949.03 176838.89 5637.45 o 2 8 0 35200.18 34673.77 918.36 o 4 8 0 9770.41 10702.15 546.08 o 6 8 0 74190.67 71026.81 1521.42 o 8 8 0 144041.69 140103.53 3051.93 o 10 8 0 658.33 688.04 221.93 o 12 8 0 9678.00 10626.24 447.90 o 14 8 0 3536.22 3348.07 362.50 o 16 8 0 41383.57 41201.32 1169.90 o 18 8 0 2201.14 1911.48 392.91 o 20 8 0 142.65 377.03 430.64 o 22 8 0 1413.40 1084.22 614.55 o 24 8 0 5593.54 6131.08 830.90 o 26 8 0 2038.08 2433.45 861.84 o 1 9 0 36190.30 39908.09 1114.62 o 3 9 0 120146.20 114064.98 2666.51 o 5 9 0 118139.75 111520.79 2380.20 o 7 9 0 20960.42 21613.05 652.59 o 9 9 0 39978.74 40328.79 978.87 o 11 9 0 48751.44 48675.26 1173.72 o 13 9 0 46591.70 44163.11 1230.06 o 15 9 0 42.53 -326.88 326.88 o 17 9 0 57399.88 55187.33 1459.49 o 19 9 0 20563.38 20602.05 888.27 o 21 9 0 19237.87 19316.14 1162.79 o 23 9 0 2666.53 1031.69 690.70 o 25 9 0 21651.08 21774.94 1339.14 o 0 10 0 274725.84 303502.38 9549.60 o 2 10 0 71912.44 75636.60 2083.36 o 4 10 0 177154.28 177639.70 4048.94 o 6 10 0 79904.45 79170.62 1895.94 o 8 10 0 138289.36 131027.72 2936.51 o 10 10 0 29798.00 31119.61 922.62 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