#------------------------------------------------------------------------------ #$Date: 2020-08-29 08:09:53 +0300 (Sat, 29 Aug 2020) $ #$Revision: 255746 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243569.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_2243569 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.9850 _cell_length_b 11.9850 _cell_length_c 52.4508 _exptl_crystal_F_000 3312.00 _reflns_d_resolution_high 0.8327 _cod_data_source_file hb7939Isup2.hkl _cod_data_source_block I _shelx_title ' d19146_a.res in P4(3)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 508.55 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -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 1 1 0 27598.41 24573.23 1901.82 o 0 2 0 20706.35 18280.42 1096.74 o 1 2 0 25561.84 22293.71 1057.90 o 2 2 0 193461.77 196440.84 15189.97 o 1 3 0 11930.47 9859.71 442.35 o 2 3 0 42549.35 38392.38 1947.14 o 3 3 0 50949.01 46996.53 3639.11 o 0 4 0 56071.14 47601.41 2850.85 o 1 4 0 17.70 36.53 16.24 o 2 4 0 974.96 1072.31 72.61 o 3 4 0 32792.95 36291.30 1992.81 o 4 4 0 6295.30 5377.49 433.68 o 1 5 0 2191.00 2138.75 105.91 o 2 5 0 5488.43 5886.66 332.72 o 3 5 0 2275.31 1792.25 116.90 o 4 5 0 45.28 41.01 36.97 o 5 5 0 14410.82 16012.15 1260.20 o 0 6 0 759.21 875.51 96.78 o 1 6 0 295.48 386.54 47.77 o 2 6 0 4251.59 4924.70 283.84 o 3 6 0 2480.21 3263.75 217.33 o 4 6 0 8349.34 9064.62 559.24 o 5 6 0 2237.28 2224.87 96.62 o 6 6 0 8992.81 8676.59 381.94 o 1 7 0 196.52 161.25 48.07 o 2 7 0 1973.27 1831.02 154.76 o 3 7 0 1031.17 958.66 104.45 o 4 7 0 1383.85 1433.65 58.45 o 5 7 0 4842.52 4571.46 138.96 o 6 7 0 1144.96 1064.22 49.57 o 7 7 0 682.04 707.66 63.97 o 0 8 0 1029.44 1025.82 75.27 o 1 8 0 578.18 665.95 39.03 o 2 8 0 73.91 113.60 24.04 o 3 8 0 2942.14 2843.36 95.32 o 4 8 0 890.92 821.68 42.37 o 5 8 0 155.69 272.40 34.91 o 6 8 0 1678.15 1795.61 84.39 o 7 8 0 583.07 681.85 48.51 o 8 8 0 202.45 175.20 54.16 o 1 9 0 3160.61 3133.62 103.70 o 2 9 0 1205.55 1213.97 53.40 o 3 9 0 36.66 14.14 26.32 o 4 9 0 626.12 567.94 41.88 o 5 9 0 879.68 1076.33 62.22 o 6 9 0 305.07 244.79 43.64 o 7 9 0 1045.99 1081.90 69.72 o 8 9 0 836.07 845.46 59.90 o 9 9 0 1399.33 1704.68 139.38 o 0 10 0 226.83 285.08 49.28 o 1 10 0 846.49 866.85 48.94 o 2 10 0 290.72 346.65 35.59 o 3 10 0 239.88 217.56 34.42 o 4 10 0 634.49 860.92 50.53 o 5 10 0 1906.42 2264.21 104.64 o 6 10 0 71.24 113.56 38.37 o 7 10 0 1069.99 1051.45 62.07 o 8 10 0 380.26 357.07 41.88 o 9 10 0 18.91 -28.40 28.40 o 10 10 0 524.77 518.23 64.80 o 1 11 0 116.95 116.41 33.39 o 2 11 0 49.09 73.51 33.09 o 3 11 0 1942.90 2332.12 95.69 o 4 11 0 754.84 623.10 45.65 o 5 11 0 1023.98 1130.28 62.04 o 6 11 0 346.52 366.26 42.64 o 7 11 0 210.77 161.47 33.07 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1061.48 1036.27 57.70 o -1 11 2 1178.94 1124.06 59.55 o 0 11 2 269.75 292.62 35.83 o 1 11 2 1105.43 1125.40 62.21 o 2 11 2 1307.78 1387.42 65.28 o 3 11 2 613.16 648.17 47.26 o 4 11 2 1083.27 1099.66 63.62 o 5 11 2 156.75 205.95 35.96 o 6 11 2 275.62 242.38 37.17 o 7 11 2 526.69 562.87 44.03 o 8 11 2 341.50 369.01 35.95 o 9 11 2 43.92 65.24 28.45 o -7 12 2 59.98 45.51 24.43 o -6 12 2 1083.88 1150.08 59.67 o -5 12 2 34.52 20.54 27.85 o -4 12 2 682.01 690.85 45.24 o -3 12 2 465.61 494.95 38.53 o -2 12 2 162.20 105.82 32.92 o -1 12 2 67.32 42.91 32.01 o 0 12 2 375.77 363.81 40.80 o 1 12 2 5.21 -26.92 32.95 o 2 12 2 205.75 230.99 34.36 o 3 12 2 537.43 521.26 39.38 o 4 12 2 550.88 642.92 42.73 o 5 12 2 7.96 -0.58 28.65 o 6 12 2 1033.34 1025.50 57.68 o 7 12 2 46.01 38.76 22.99 o -6 13 2 22.83 31.26 58.95 o -5 13 2 322.98 310.78 26.05 o -4 13 2 28.42 33.14 22.21 o -3 13 2 141.10 107.30 24.94 o -2 13 2 34.97 7.36 26.28 o -1 13 2 5.85 -24.36 24.36 o 0 13 2 15.31 50.43 28.18 o 1 13 2 2.73 -21.45 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