#------------------------------------------------------------------------------ #$Date: 2019-09-08 06:42:15 +0300 (Sun, 08 Sep 2019) $ #$Revision: 218078 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021767.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_2021767 _cell_angle_alpha 90.000 _cell_angle_beta 93.740 _cell_angle_gamma 90.000 _cell_length_a 21.9686 _cell_length_b 10.4728 _cell_length_c 17.5599 _exptl_crystal_F_000 1728.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file jx3045x964b77ressup4.hkl _cod_data_source_block x964b77res _shelx_title ' x964b77res_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.75 _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 2 0 0 70088.45 65430.54 611.15 o 3 0 0 1755.18 886.58 80.11 o 4 0 0 26243.85 27807.10 400.92 o 5 0 0 23633.87 29795.85 336.13 o 6 0 0 2048.23 1594.67 90.78 o 7 0 0 27692.24 32009.67 414.05 o 8 0 0 1583.64 2623.73 127.97 o 9 0 0 7576.73 6163.69 205.30 o 10 0 0 466.00 686.83 78.59 o 11 0 0 28315.85 28027.03 477.31 o 12 0 0 8244.19 7918.04 502.58 o 13 0 0 21383.33 24461.29 481.86 o 14 0 0 3228.44 3012.68 177.38 o 15 0 0 345.98 424.56 102.31 o 16 0 0 120.12 206.13 56.19 o 17 0 0 142.29 137.44 52.52 o 18 0 0 70.31 -16.16 45.78 o 19 0 0 1493.84 1417.67 138.34 o 20 0 0 358.64 652.63 247.68 o 21 0 0 58.79 -4.47 93.64 o 22 0 0 1191.34 1380.09 216.78 o 23 0 0 1242.17 1646.89 248.23 o 24 0 0 3013.57 3789.26 374.90 o 25 0 0 3037.16 3958.49 410.04 o 26 0 0 3831.55 4665.12 444.93 o 27 0 0 2458.30 2791.94 359.46 o 28 0 0 9.42 23.75 108.25 o 1 1 0 33527.20 34073.86 291.31 o 2 1 0 19502.32 24558.96 394.63 o 3 1 0 2631.72 2773.03 59.74 o 4 1 0 498.52 202.12 26.84 o 5 1 0 313.04 106.35 32.84 o 6 1 0 2483.17 1896.13 78.88 o 7 1 0 3825.77 3001.95 83.85 o 8 1 0 1610.14 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139.46 122.49 25.99 o 5 6 0 156.78 151.45 23.59 o 6 6 0 431.00 442.82 46.22 o 7 6 0 389.95 266.30 33.79 o 8 6 0 4819.29 5058.02 151.85 o 9 6 0 221.91 255.70 37.79 o 10 6 0 8346.19 8625.27 205.01 o 11 6 0 1710.47 1705.17 112.43 o 12 6 0 216.33 181.53 47.14 o 13 6 0 74.13 31.62 55.39 o 14 6 0 1508.59 1600.73 120.96 o 15 6 0 1344.54 1275.10 112.00 o 16 6 0 1414.46 1464.43 121.45 o 17 6 0 3480.78 3662.75 245.57 o 18 6 0 0.91 -49.75 75.01 o 19 6 0 1822.89 1474.47 157.33 o 20 6 0 326.86 377.43 91.27 o 21 6 0 61.04 -70.25 87.57 o 22 6 0 457.86 315.33 79.52 o 23 6 0 132.57 134.86 71.88 o 24 6 0 1052.99 1160.96 169.94 o 25 6 0 12.47 68.58 103.10 o 1 7 0 50.60 -0.65 29.50 o 2 7 0 2919.59 2646.33 118.06 o 3 7 0 999.41 1008.38 80.46 o 4 7 0 1930.01 1859.03 100.79 o 5 7 0 2298.08 2233.12 110.11 o 6 7 0 58.87 72.61 29.23 o 7 7 0 5567.96 5819.29 248.26 o 8 7 0 3871.84 4022.14 196.87 o 9 7 0 4451.30 4626.00 164.86 o 10 7 0 564.07 575.75 76.13 o 11 7 0 637.75 587.63 94.27 o 12 7 0 3777.09 4003.16 182.47 o 13 7 0 368.60 333.07 67.27 o 14 7 0 1649.49 1544.73 154.49 o 15 7 0 145.39 -10.10 69.62 o 16 7 0 89.00 -31.32 97.56 o 17 7 0 255.15 142.51 55.63 o 18 7 0 1083.62 963.72 140.43 o 19 7 0 49.34 67.27 78.39 o 20 7 0 1626.53 1543.73 181.91 o 21 7 0 33.58 159.85 69.98 o 22 7 0 793.49 946.35 148.45 o 23 7 0 44.74 -93.17 93.17 o 24 7 0 782.90 825.11 153.11 o 0 8 0 1062.09 971.99 107.85 o 1 8 0 339.79 230.50 35.06 o 2 8 0 1354.53 1199.31 114.41 o 3 8 0 1230.32 1258.14 91.54 o 4 8 0 1085.91 988.52 77.50 o 5 8 0 190.57 127.24 29.73 o 6 8 0 118.43 87.96 36.42 o 7 8 0 15.98 -43.93 53.41 o 8 8 0 4279.52 4337.60 163.48 o 9 8 0 234.38 226.85 46.88 o 10 8 0 438.82 391.45 59.26 o 11 8 0 1461.12 1546.77 179.04 o 12 8 0 1110.80 1052.79 123.65 o 13 8 0 155.08 178.48 79.78 o 14 8 0 1221.10 1259.10 143.54 o 15 8 0 104.31 30.83 87.72 o 16 8 0 505.24 388.47 84.57 o 17 8 0 3.06 -70.38 96.24 o 18 8 0 53.58 84.40 69.06 o 19 8 0 7.93 -64.68 64.68 o 20 8 0 732.75 743.02 122.69 o 21 8 0 245.85 124.81 72.56 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