#------------------------------------------------------------------------------ #$Date: 2019-07-24 07:28:00 +0300 (Wed, 24 Jul 2019) $ #$Revision: 217240 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/21/1552129.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_1552129 _cell_angle_alpha 90.000 _cell_angle_beta 100.924 _cell_angle_gamma 90.000 _cell_length_a 12.7307 _cell_length_b 9.0363 _cell_length_c 7.4742 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.7692 _cod_data_source_file hb4303Isup2.hkl _cod_data_source_block I _shelx_title ' mo_pyd0523a_0ma_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 103.67 _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 1593.02 1429.41 70.58 o 3 0 0 6582.36 5752.25 343.85 o 4 0 0 319.27 340.48 17.33 o 5 0 0 992.69 909.33 41.81 o 6 0 0 188.33 212.68 12.83 o 7 0 0 2824.09 2986.77 130.47 o 8 0 0 3.97 14.03 3.46 o 9 0 0 404.04 427.24 27.28 o 10 0 0 241.25 248.29 27.43 o 11 0 0 414.96 480.09 31.81 o 12 0 0 0.45 8.28 7.11 o 13 0 0 10.84 -0.14 12.51 o 14 0 0 248.16 242.32 60.49 o 15 0 0 318.00 321.41 66.39 o 16 0 0 110.05 56.05 21.44 o 2 1 0 483.37 467.27 14.60 o 3 1 0 181.66 165.58 6.39 o 4 1 0 1359.43 1266.30 42.16 o 5 1 0 1548.10 1524.11 50.91 o 6 1 0 3590.14 3798.49 115.36 o 7 1 0 326.58 320.32 13.54 o 8 1 0 893.01 868.97 29.68 o 9 1 0 667.32 691.47 26.54 o 10 1 0 1128.95 1096.93 43.24 o 11 1 0 541.10 584.92 29.32 o 12 1 0 11.69 1.37 5.52 o 13 1 0 548.87 621.92 37.66 o 14 1 0 249.84 305.04 30.44 o 15 1 0 111.64 102.68 18.13 o 16 1 0 147.19 148.74 19.05 o 0 2 0 3902.55 4011.50 169.00 o 1 2 0 3314.86 3228.97 96.53 o 2 2 0 2275.28 2117.18 68.81 o 3 2 0 2232.55 2198.98 63.90 o 4 2 0 551.38 516.49 17.30 o 5 2 0 521.89 452.45 16.68 o 6 2 0 24.08 17.28 2.52 o 7 2 0 653.26 691.06 22.91 o 8 2 0 195.79 192.64 9.59 o 9 2 0 122.25 122.83 7.53 o 10 2 0 704.17 734.04 33.90 o 11 2 0 0.09 -4.92 4.92 o 12 2 0 6.62 4.88 6.53 o 13 2 0 42.15 32.50 7.19 o 14 2 0 261.39 294.05 23.37 o 15 2 0 47.65 28.39 15.28 o 16 2 0 167.82 118.13 32.95 o 1 3 0 91.43 101.54 4.69 o 2 3 0 88.83 104.26 4.71 o 3 3 0 5425.98 5288.44 149.77 o 4 3 0 2375.85 2499.88 77.28 o 5 3 0 346.99 320.73 11.56 o 6 3 0 1417.77 1548.35 46.87 o 7 3 0 151.29 136.10 8.57 o 8 3 0 883.63 869.40 36.32 o 9 3 0 1015.38 997.14 61.01 o 10 3 0 340.47 339.05 22.01 o 11 3 0 24.90 14.93 7.00 o 12 3 0 342.49 329.58 21.64 o 13 3 0 12.07 12.79 7.29 o 14 3 0 32.43 20.44 15.53 o 15 3 0 151.79 117.27 27.20 o 0 4 0 3980.42 4085.99 174.09 o 1 4 0 3408.77 3369.74 108.93 o 2 4 0 4614.76 4637.24 149.04 o 3 4 0 50.66 48.37 3.49 o 4 4 0 27.75 24.74 2.70 o 5 4 0 173.72 149.51 7.87 o 6 4 0 83.42 80.66 5.53 o 7 4 0 115.55 114.65 7.81 o 8 4 0 521.66 548.52 22.81 o 9 4 0 5.41 10.02 3.95 o 10 4 0 0.75 3.14 3.92 o 11 4 0 263.54 255.23 20.88 o 12 4 0 11.57 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469.76 506.23 24.23 o 8 7 0 14.03 17.84 6.37 o 9 7 0 8.72 -3.99 3.99 o 10 7 0 7.46 -4.13 6.38 o 11 7 0 0.85 0.24 6.77 o 12 7 0 13.11 -11.44 14.99 o 13 7 0 13.44 -3.62 13.40 o 0 8 0 37.64 25.22 8.65 o 1 8 0 66.56 60.10 8.45 o 2 8 0 71.37 94.99 10.11 o 3 8 0 64.07 44.41 7.55 o 4 8 0 0.51 -2.09 6.59 o 5 8 0 132.14 133.21 17.20 o 6 8 0 0.71 -2.78 3.94 o 7 8 0 0.43 11.99 8.21 o 8 8 0 16.19 23.52 5.97 o 9 8 0 11.26 9.37 9.43 o 10 8 0 82.23 69.20 10.77 o 11 8 0 6.83 -6.52 6.52 o 1 9 0 28.93 29.88 6.66 o 2 9 0 1.61 -2.12 4.62 o 3 9 0 386.10 405.76 28.89 o 4 9 0 0.09 -4.82 4.82 o 5 9 0 46.35 31.91 15.27 o 6 9 0 232.59 240.14 20.17 o 7 9 0 4.61 -4.15 6.07 o 8 9 0 130.35 122.74 18.62 o 9 9 0 60.11 50.72 9.17 o 10 9 0 0.99 -15.38 15.38 o 0 10 0 37.91 47.97 14.98 o 1 10 0 1.54 0.44 9.23 o 2 10 0 295.27 288.93 34.45 o 3 10 0 187.94 190.89 29.39 o 4 10 0 1.51 3.72 7.49 o 5 10 0 3.08 -1.90 6.89 o 6 10 0 23.85 12.86 18.74 o 7 10 0 186.74 129.26 29.70 o 8 10 0 1.15 -0.44 8.89 o 1 11 0 308.22 355.64 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o -11 3 1 101.12 99.75 17.52 o -10 3 1 172.97 140.87 22.48 o -9 3 1 154.91 159.73 18.44 o -8 3 1 11.19 8.03 4.39 o -7 3 1 1973.03 1958.59 73.35 o -6 3 1 19.65 22.32 3.28 o -5 3 1 0.30 1.12 1.46 o -4 3 1 3152.59 3342.94 96.17 o -3 3 1 2911.39 2871.70 87.52 o -2 3 1 37.00 49.90 3.07 o -1 3 1 120.23 136.95 5.81 o 0 3 1 4658.28 4555.02 146.16 o 1 3 1 2802.46 2854.00 86.41 o 2 3 1 40.77 38.03 2.51 o 3 3 1 3.74 0.04 1.50 o 4 3 1 0.93 1.41 1.70 o 5 3 1 1177.15 1271.02 39.45 o 6 3 1 396.24 396.81 15.16 o 7 3 1 48.01 44.60 4.41 o 8 3 1 10.60 11.27 4.73 o 9 3 1 36.36 24.14 6.33 o 10 3 1 2.34 -2.41 10.17 o 11 3 1 49.63 47.08 8.04 o 12 3 1 55.35 68.46 17.16 o 13 3 1 0.18 -5.46 6.56 o 14 3 1 45.31 33.06 10.52 o 15 3 1 43.05 31.59 18.51 o -15 4 1 34.26 29.39 14.16 o -14 4 1 123.62 154.67 31.54 o -13 4 1 267.40 320.21 34.34 o -12 4 1 249.44 298.45 26.79 o -11 4 1 246.42 301.22 37.76 o -10 4 1 261.60 296.17 21.21 o -9 4 1 277.18 305.57 25.56 o -8 4 1 119.20 118.18 10.81 o -7 4 1 193.14 182.65 12.79 o 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410.77 27.75 o -10 0 2 494.49 483.00 30.84 o -9 0 2 293.94 307.24 21.41 o -8 0 2 30.64 31.30 4.70 o -7 0 2 3717.08 3607.53 158.49 o -6 0 2 7036.77 7198.78 394.06 o -5 0 2 40.24 39.03 6.25 o -4 0 2 3138.19 3164.36 183.81 o -3 0 2 63.38 68.64 8.16 o -2 0 2 6808.17 6273.49 266.85 o -1 0 2 2218.21 2087.90 91.95 o 0 0 2 118.63 111.67 6.45 o 2 0 2 326.75 291.68 21.66 o 3 0 2 5953.31 5676.90 239.76 o 4 0 2 431.46 438.35 21.45 o 5 0 2 1549.10 1551.49 68.70 o 6 0 2 821.75 785.11 37.37 o 7 0 2 34.62 19.42 4.24 o 8 0 2 35.37 39.61 6.75 o 9 0 2 780.21 839.37 48.17 o 10 0 2 177.78 198.35 39.45 o 11 0 2 35.11 22.30 9.22 o 12 0 2 394.15 472.74 67.71 o 13 0 2 74.52 35.16 25.90 o 14 0 2 219.62 271.23 32.74 o 15 0 2 162.58 153.13 24.54 o -16 1 2 240.35 219.51 63.36 o -15 1 2 706.48 834.24 62.29 o -14 1 2 178.53 201.78 38.30 o -13 1 2 195.02 153.71 21.63 o -12 1 2 835.50 838.28 58.58 o -11 1 2 120.12 112.89 11.89 o -10 1 2 242.11 266.43 19.50 o -9 1 2 0.26 3.88 6.47 o -8 1 2 1444.57 1391.93 66.99 o -7 1 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