#------------------------------------------------------------------------------ #$Date: 2019-02-20 05:31:34 +0200 (Wed, 20 Feb 2019) $ #$Revision: 213722 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021522.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_2021522 _cell_angle_alpha 90.000 _cell_angle_beta 99.440 _cell_angle_gamma 90.000 _cell_length_a 18.1780 _cell_length_b 9.3386 _cell_length_c 28.9009 _exptl_crystal_F_000 2192.00 _reflns_d_resolution_high 0.7600 _cod_data_source_file fn32983sup2.hkl _cod_data_source_block 3 _shelx_title ' shelxt_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 572.10 _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 4 0 0 70678.27 76194.17 1010.31 o 6 0 0 36880.70 40674.88 488.10 o 8 0 0 147005.56 163908.66 1385.80 o 10 0 0 115295.51 121635.94 1432.73 o 12 0 0 27098.28 28323.81 676.82 o 14 0 0 15668.92 16003.44 556.93 o 16 0 0 14717.39 15250.27 587.95 o 18 0 0 29425.06 28854.95 894.97 o 20 0 0 37.87 207.41 200.37 o 22 0 0 14617.28 14094.26 777.66 o 1 1 0 12887.35 11481.44 1032.89 o 3 1 0 13984.16 10131.72 1826.87 o 5 1 0 14898.76 15568.24 181.62 o 7 1 0 38573.88 35550.40 2006.19 o 9 1 0 6.96 67.40 47.67 o 11 1 0 25040.61 23164.50 491.71 o 13 1 0 1441.50 1380.85 132.21 o 15 1 0 9289.91 9343.60 318.94 o 17 1 0 902.91 1455.35 202.83 o 19 1 0 5218.87 5060.00 273.59 o 21 1 0 1974.46 2258.03 217.12 o 23 1 0 959.39 952.31 184.93 o 0 2 0 223599.52 223079.09 25079.94 o 2 2 0 485.50 493.16 42.49 o 4 2 0 84.20 118.88 23.29 o 6 2 0 10331.86 11719.22 163.58 o 8 2 0 563.14 700.83 56.18 o 10 2 0 635.93 776.70 75.90 o 12 2 0 530.60 752.15 98.78 o 14 2 0 1938.93 1936.41 148.95 o 16 2 0 3051.06 3065.29 190.58 o 18 2 0 184.33 109.22 119.39 o 20 2 0 2.45 -85.15 128.99 o 22 2 0 385.60 103.76 156.37 o 1 3 0 93.70 356.32 38.78 o 3 3 0 15452.22 15916.88 180.57 o 5 3 0 545.57 637.39 40.27 o 7 3 0 6463.91 6303.20 150.95 o 9 3 0 358.61 793.09 154.80 o 11 3 0 476.38 388.54 84.94 o 13 3 0 151.65 570.67 108.40 o 15 3 0 6285.88 6035.37 246.50 o 17 3 0 377.61 953.14 156.22 o 19 3 0 163.52 413.00 136.49 o 21 3 0 336.35 442.63 166.97 o 0 4 0 126647.66 133597.33 912.32 o 2 4 0 3507.29 3699.69 93.60 o 4 4 0 83308.34 82707.93 1067.27 o 6 4 0 23143.49 22496.66 413.10 o 8 4 0 34540.84 35125.42 504.12 o 10 4 0 23139.17 23695.13 372.40 o 12 4 0 5021.89 5431.75 230.58 o 14 4 0 12484.68 12615.04 390.55 o 16 4 0 6513.62 7068.93 319.33 o 18 4 0 9630.16 9450.65 395.28 o 20 4 0 93.08 -21.74 166.56 o 22 4 0 4731.29 3561.52 503.95 o 1 5 0 62421.12 60588.28 387.06 o 3 5 0 42912.73 42332.21 373.34 o 5 5 0 13455.05 12770.64 479.01 o 7 5 0 45367.52 41560.67 1528.09 o 9 5 0 1362.61 1438.49 97.51 o 11 5 0 34219.57 33018.59 899.57 o 13 5 0 217.87 339.19 135.41 o 15 5 0 7139.26 7490.48 388.96 o 17 5 0 2261.10 2060.11 239.01 o 19 5 0 6859.17 6780.80 411.60 o 21 5 0 1328.29 1169.48 269.25 o 0 6 0 1420.35 1876.17 104.79 o 2 6 0 210.53 159.78 54.10 o 4 6 0 759.13 727.72 82.15 o 6 6 0 210.99 140.62 89.39 o 8 6 0 44.36 162.67 64.31 o 10 6 0 3.47 78.38 58.02 o 12 6 0 546.05 500.17 128.94 o 14 6 0 778.60 780.07 286.26 o 16 6 0 21.84 -186.22 186.22 o 18 6 0 33.39 -110.88 174.75 o 20 6 0 347.13 198.65 229.90 o 1 7 0 1372.40 1633.26 96.13 o 3 7 0 1690.86 1765.74 106.82 o 5 7 0 497.97 688.48 113.91 o 7 7 0 2339.30 2197.67 187.06 o 9 7 0 15.46 261.28 152.39 o 11 7 0 984.49 1223.45 200.71 o 13 7 0 208.27 723.10 204.81 o 15 7 0 254.44 434.45 178.39 o 17 7 0 95.35 404.96 216.10 o 19 7 0 998.04 942.98 281.61 o 0 8 0 75.40 244.46 169.28 o 2 8 0 196.61 3410.92 303.77 o 4 8 0 965.40 1139.04 130.18 o 6 8 0 59.93 1942.81 297.74 o 8 8 0 453.86 1177.54 226.28 o 10 8 0 110.05 1752.90 575.44 o 12 8 0 481.40 1849.78 277.74 o 14 8 0 187.03 234.95 302.22 o 16 8 0 529.52 1375.68 321.56 o 1 9 0 4530.99 5075.31 278.04 o 3 9 0 8056.06 8044.58 292.06 o 5 9 0 1558.24 2452.83 190.30 o 7 9 0 8055.43 7706.38 392.82 o 9 9 0 73.29 940.46 239.69 o 11 9 0 4646.92 5183.57 420.70 o 13 9 0 118.07 455.04 393.92 o 15 9 0 2674.40 3202.14 385.40 o 0 10 0 7517.72 7478.60 473.09 o 2 10 0 6.41 50.13 123.67 o 4 10 0 2357.49 1786.55 205.58 o 6 10 0 224.54 543.92 189.47 o 8 10 0 992.46 1232.81 214.84 o 10 10 0 92.37 154.69 172.13 o 12 10 0 1309.07 1413.67 295.81 o 1 11 0 1450.17 1244.18 226.30 o 3 11 0 1936.27 1829.87 219.19 o 5 11 0 381.83 624.39 184.58 o 7 11 0 1564.27 1927.35 297.71 o 9 11 0 192.71 85.30 224.33 o 0 12 0 7027.76 5703.09 530.32 o 2 12 0 312.49 988.85 220.66 o 4 12 0 2222.59 1794.49 288.05 o -23 1 1 1503.10 1401.93 205.54 o -21 1 1 1037.49 1021.43 176.18 o -19 1 1 1816.75 2244.90 211.49 o -17 1 1 18668.50 18280.79 473.20 o -15 1 1 415.89 579.11 127.71 o -13 1 1 18307.76 18344.58 404.87 o -11 1 1 2183.70 2390.28 139.27 o -9 1 1 17766.87 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