#------------------------------------------------------------------------------ #$Date: 2019-08-09 06:58:31 +0300 (Fri, 09 Aug 2019) $ #$Revision: 217477 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021741.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_2021741 _cell_angle_alpha 90.000 _cell_angle_beta 92.513 _cell_angle_gamma 90.000 _cell_length_a 15.5757 _cell_length_b 13.7204 _cell_length_c 9.5959 _exptl_crystal_F_000 2544.00 _reflns_d_resolution_high 0.7505 _cod_data_source_file yo3066Isup2.hkl _cod_data_source_block I _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 977.70 _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 7064.66 7089.89 277.36 o 2 0 0 44489.50 42386.22 1017.97 o 4 0 0 46507.08 47238.32 1552.71 o 4 0 0 292877.12 306690.28 4523.88 o 6 0 0 72156.02 73747.57 1109.70 o 6 0 0 454400.69 467264.22 8906.16 o 8 0 0 16820.10 17256.84 433.67 o 8 0 0 105924.16 98081.68 2223.47 o 10 0 0 3213.56 3184.93 277.30 o 10 0 0 510.29 428.18 130.15 o 12 0 0 151791.81 154484.64 2318.26 o 12 0 0 955905.06 989140.12 22566.86 o 14 0 0 2970.87 4093.75 924.69 o 14 0 0 18709.00 17398.85 2280.93 o 16 0 0 82350.16 87587.30 4637.07 o 18 0 0 96429.86 84679.01 4531.02 o 20 0 0 28454.18 22429.92 2896.67 o 1 1 0 9.02 110.89 93.33 o 1 1 0 1.43 8.97 40.76 o 3 1 0 148.92 207.75 53.14 o 3 1 0 937.82 1055.03 88.14 o 5 1 0 1922.31 1818.44 164.65 o 5 1 0 305.25 298.66 74.32 o 7 1 0 1414.97 1529.48 160.91 o 7 1 0 224.69 211.08 63.41 o 9 1 0 6.62 9.63 76.08 o 9 1 0 41.69 278.77 110.43 o 11 1 0 5961.82 5921.86 396.08 o 11 1 0 946.70 983.08 144.51 o 13 1 0 104.81 208.56 166.71 o 13 1 0 660.02 423.96 492.73 o 15 1 0 4539.96 6443.44 1610.72 o 15 1 0 1724.64 1689.49 993.56 o 17 1 0 3160.83 3354.34 997.06 o 19 1 0 1743.07 230.26 813.44 o 0 2 0 93798.81 85191.27 1843.88 o 2 2 0 7734.28 8164.05 192.60 o 2 2 0 48706.42 47535.04 633.62 o 4 2 0 32800.88 32904.80 538.49 o 4 2 0 5208.58 5161.33 178.66 o 6 2 0 130079.80 120239.84 1602.28 o 6 2 0 20655.87 19518.69 429.98 o 8 2 0 989.72 1111.06 140.61 o 8 2 0 6232.75 6437.86 423.91 o 10 2 0 5851.81 5069.43 410.40 o 10 2 0 929.23 642.91 137.44 o 12 2 0 4057.36 3530.79 295.67 o 12 2 0 25551.11 25376.37 988.11 o 14 2 0 4437.53 6076.50 816.42 o 14 2 0 27945.23 29685.56 2161.76 o 16 2 0 32254.77 36804.02 2099.52 o 18 2 0 94763.84 80321.78 3161.71 o 20 2 0 5671.74 5718.53 1294.56 o 1 3 0 43.29 79.88 74.94 o 1 3 0 272.59 636.38 151.53 o 3 3 0 372.26 447.78 68.71 o 3 3 0 2344.29 2562.94 173.30 o 5 3 0 2241.93 2071.02 300.97 o 5 3 0 356.00 372.62 68.33 o 7 3 0 81.78 138.67 77.72 o 7 3 0 514.99 571.06 113.64 o 9 3 0 154.28 255.17 96.33 o 9 3 0 971.56 1029.51 254.54 o 11 3 0 476.75 580.09 270.74 o 11 3 0 75.71 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407.14 106.52 o 5 5 0 32.43 45.40 60.28 o 7 5 0 135.41 243.29 114.36 o 7 5 0 852.76 785.16 252.60 o 9 5 0 3061.39 3040.06 480.47 o 9 5 0 486.13 331.07 161.92 o 11 5 0 10.56 20.49 151.84 o 11 5 0 66.51 167.70 230.01 o 13 5 0 57.20 182.55 273.76 o 13 5 0 9.08 -122.49 149.27 o 15 5 0 10013.15 9219.94 1011.84 o 15 5 0 1590.03 1515.76 281.54 o 15 5 0 12325.57 13047.67 1477.07 o 17 5 0 379.05 -98.89 937.02 o 19 5 0 4729.13 5142.79 1124.10 o 0 6 0 43045.12 32247.41 1372.83 o 2 6 0 66044.09 64848.11 1054.08 o 2 6 0 481955.09 524684.50 10999.41 o 2 6 0 415911.00 400857.19 4733.09 o 4 6 0 8702.26 8704.39 355.36 o 4 6 0 1381.86 1453.81 140.82 o 6 6 0 2763.24 2373.50 208.94 o 6 6 0 438.79 360.13 88.49 o 8 6 0 924.98 1039.46 197.84 o 8 6 0 5825.02 5063.23 576.74 o 10 6 0 43518.56 40972.28 1003.28 o 10 6 0 274057.03 268411.47 3804.68 o 12 6 0 54145.35 53125.08 1525.26 o 12 6 0 8597.95 8481.44 575.56 o 14 6 0 151222.25 153126.73 2930.93 o 14 6 0 24013.16 23293.38 694.79 o 16 6 0 2665.91 2682.55 797.79 o 18 6 0 9774.01 10738.54 1388.78 o 1 7 0 5099.30 5110.82 336.85 o 3 7 0 13482.73 14918.09 602.80 o 3 7 0 2140.97 2447.86 232.53 o 3 7 0 15623.70 16669.11 1175.76 o 5 7 0 1229.68 1354.09 192.53 o 5 7 0 195.26 166.94 81.97 o 7 7 0 130.41 112.80 212.77 o 7 7 0 20.71 34.14 119.18 o 9 7 0 3631.56 4569.10 522.06 o 9 7 0 576.67 663.70 193.74 o 11 7 0 608.49 883.33 334.73 o 11 7 0 96.62 223.53 176.13 o 13 7 0 1900.49 1575.54 421.18 o 13 7 0 301.79 169.52 200.06 o 15 7 0 224.51 732.86 402.97 o 15 7 0 35.65 179.63 224.80 o 15 7 0 500.68 -1366.79 1366.79 o 17 7 0 3240.17 2558.46 1139.10 o 19 7 0 2848.96 3846.20 1117.75 o 0 8 0 26819.71 24601.42 971.73 o 2 8 0 32373.94 31676.29 1661.59 o 2 8 0 4436.32 4857.31 318.90 o 2 8 0 27937.62 28176.30 905.58 o 4 8 0 39013.05 37924.19 667.35 o 4 8 0 245683.67 237612.23 2858.52 o 6 8 0 8149.42 7649.02 560.20 o 6 8 0 51320.76 54567.30 1859.29 o 8 8 0 168155.48 157329.89 2630.74 o 8 8 0 26702.05 26180.15 782.96 o 10 8 0 18443.29 19781.44 1107.76 o 10 8 0 2928.68 2943.32 353.13 o 12 8 0 1973.71 2092.03 442.12 o 12 8 0 313.41 325.88 209.91 o 14 8 0 7853.63 8169.78 835.89 o 14 8 0 1247.11 1499.11 323.97 o 16 8 0 83874.07 85203.87 2663.27 o 18 8 0 15492.28 12191.66 1525.17 o 1 9 0 829.89 1634.08 265.79 o 3 9 0 6185.81 6840.56 459.98 o 3 9 0 982.27 1070.45 161.50 o 5 9 0 5106.20 4759.43 566.39 o 5 9 0 810.83 1000.99 228.05 o 7 9 0 700.46 161.67 174.47 o 7 9 0 4411.15 4422.14 583.13 o 9 9 0 504.17 605.20 250.11 o 9 9 0 3174.99 3126.56 566.90 o 11 9 0 85.27 -39.86 169.51 o 11 9 0 536.99 453.28 292.35 o 13 9 0 8.84 -186.56 186.56 o 13 9 0 55.66 286.61 347.12 o 15 9 0 16750.60 15336.36 1543.38 o 15 9 0 23300.89 22663.67 1862.89 o 15 9 0 2659.89 3274.52 440.30 o 17 9 0 6306.25 7475.73 795.32 o 0 10 0 1046.63 646.93 345.52 o 2 10 0 2138.92 3258.15 403.31 o 2 10 0 339.65 187.46 128.30 o 2 10 0 2478.56 3711.44 878.98 o 4 10 0 8861.01 8469.16 484.90 o 4 10 0 55801.97 56538.74 1314.96 o 6 10 0 7319.52 6891.19 737.49 o 6 10 0 1162.29 1026.32 266.77 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181253.61 2053.83 o 2 2 1 5819.97 6606.95 277.74 o 2 2 1 924.18 1127.06 111.13 o 2 2 1 6285.51 5763.94 605.17 o 4 2 1 37352.56 37128.68 502.82 o 4 2 1 235226.78 240659.89 2556.14 o 6 2 1 1364.14 1777.28 148.77 o 6 2 1 8590.61 11395.70 376.24 o 8 2 1 26660.52 25726.96 421.76 o 8 2 1 167893.95 166189.48 2187.31 o 10 2 1 278.62 366.84 112.13 o 10 2 1 1754.60 2142.03 402.83 o 12 2 1 22430.63 22277.26 1162.63 o 12 2 1 3561.84 3928.27 324.87 o 14 2 1 53.45 526.35 241.40 o 14 2 1 336.60 484.95 495.42 o 16 2 1 61127.46 69770.91 2946.23 o 18 2 1 4389.07 4251.80 1018.26 o 20 2 1 53307.37 52295.48 2867.90 o -19 3 1 2486.18 3085.01 987.95 o -17 3 1 7184.30 6534.42 1128.32 o -15 3 1 94319.85 96551.58 3446.94 o -13 3 1 4433.82 3618.70 427.41 o -13 3 1 704.06 595.71 196.70 o -11 3 1 20324.47 18878.14 774.18 o -11 3 1 3227.40 2771.12 380.34 o -9 3 1 257339.33 257209.89 2873.51 o -9 3 1 40863.89 40258.70 1055.85 o -7 3 1 6716.63 6260.71 350.40 o -7 3 1 1066.56 712.93 177.98 o -5 3 1 17062.71 17372.75 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