#------------------------------------------------------------------------------ #$Date: 2020-09-19 08:13:53 +0300 (Sat, 19 Sep 2020) $ #$Revision: 256562 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/91/1559124.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_1559124 _cell_angle_alpha 90.000 _cell_angle_beta 111.125 _cell_angle_gamma 90.000 _cell_length_a 16.7584 _cell_length_b 13.6696 _cell_length_c 16.0291 _exptl_crystal_F_000 1416.00 _reflns_d_resolution_high 0.8283 _cod_data_source_file hb4361Isup2.hkl _cod_data_source_block I _shelx_title ' OBDR-019A in P21/c # 14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 342.33 _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 8696.83 7996.46 180.71 o 3 0 0 1987.31 1850.96 34.13 o 4 0 0 732.65 744.81 17.21 o 5 0 0 1614.35 1468.94 29.67 o 6 0 0 919.72 903.49 21.38 o 7 0 0 291.33 279.69 12.81 o 8 0 0 14537.70 15383.61 231.21 o 9 0 0 2227.27 2515.77 50.14 o 10 0 0 312.11 326.06 18.80 o 11 0 0 293.60 267.59 15.60 o 12 0 0 3242.03 3395.11 61.83 o 13 0 0 45.15 31.71 11.96 o 14 0 0 7.46 12.78 16.97 o 15 0 0 192.05 193.80 31.41 o 16 0 0 301.89 326.29 37.06 o 17 0 0 257.12 239.82 41.45 o 18 0 0 825.60 883.45 47.39 o 1 1 0 8239.33 7139.72 119.81 o 2 1 0 10827.45 9976.65 92.24 o 3 1 0 5178.84 4875.28 48.85 o 4 1 0 489.90 486.83 8.83 o 5 1 0 1523.43 1449.80 16.78 o 6 1 0 80.80 88.56 5.24 o 7 1 0 997.69 974.91 15.81 o 8 1 0 282.00 324.31 11.06 o 9 1 0 12.47 -2.30 5.52 o 10 1 0 478.42 513.10 13.31 o 11 1 0 718.19 676.72 15.65 o 12 1 0 664.37 661.21 16.47 o 13 1 0 4212.51 4267.07 59.27 o 14 1 0 316.27 351.13 19.77 o 15 1 0 409.33 409.70 22.90 o 16 1 0 118.65 94.45 15.08 o 17 1 0 153.07 162.16 16.80 o 18 1 0 0.18 22.02 14.72 o 0 2 0 3541.28 3257.72 54.48 o 1 2 0 34.08 37.39 3.27 o 2 2 0 1263.47 1196.16 12.27 o 3 2 0 15.67 10.90 3.33 o 4 2 0 1602.14 1478.67 16.72 o 5 2 0 4745.60 4655.51 45.02 o 6 2 0 924.84 1015.02 13.70 o 7 2 0 4036.28 4225.16 42.97 o 8 2 0 5.54 1.96 3.89 o 9 2 0 3432.42 3495.52 50.51 o 10 2 0 830.11 864.79 18.70 o 11 2 0 1751.18 1674.49 29.01 o 12 2 0 3023.96 2996.53 46.18 o 13 2 0 106.17 96.42 10.59 o 14 2 0 128.12 134.34 13.82 o 15 2 0 102.15 79.37 13.68 o 16 2 0 198.01 203.92 16.14 o 17 2 0 19.54 3.65 16.71 o 18 2 0 73.37 97.10 16.07 o 1 3 0 468.03 417.39 9.63 o 2 3 0 470.10 479.30 9.35 o 3 3 0 3118.03 2952.15 27.53 o 4 3 0 4570.34 4393.24 38.76 o 5 3 0 1191.18 1189.01 16.06 o 6 3 0 6282.01 6744.65 71.15 o 7 3 0 1191.95 1327.91 18.29 o 8 3 0 2622.85 2771.35 33.47 o 9 3 0 91.50 80.48 7.17 o 10 3 0 1888.58 1838.92 27.90 o 11 3 0 71.76 63.20 8.46 o 12 3 0 15.96 5.04 8.15 o 13 3 0 412.90 447.37 16.79 o 14 3 0 755.62 734.90 25.72 o 15 3 0 23.35 6.57 12.49 o 16 3 0 143.78 131.76 15.66 o 17 3 0 67.81 113.30 15.62 o 18 3 0 20.36 27.61 17.46 o 0 4 0 589.73 562.33 21.69 o 1 4 0 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o 1 6 0 146.23 127.31 9.50 o 2 6 0 1568.29 1557.44 23.13 o 3 6 0 951.54 1030.48 18.07 o 4 6 0 119.90 105.91 6.89 o 5 6 0 1997.36 2119.68 26.49 o 6 6 0 176.52 168.30 8.49 o 7 6 0 0.21 2.99 6.03 o 8 6 0 23.69 29.45 7.84 o 9 6 0 59.96 47.25 8.46 o 10 6 0 2377.62 2405.31 36.64 o 11 6 0 207.38 213.44 12.02 o 12 6 0 578.32 524.96 20.75 o 13 6 0 1414.14 1265.35 33.97 o 14 6 0 46.33 25.29 15.27 o 15 6 0 2.58 0.85 17.21 o 16 6 0 246.04 262.33 19.14 o 17 6 0 167.32 199.61 19.30 o 1 7 0 1164.75 1319.43 26.89 o 2 7 0 936.54 932.38 25.41 o 3 7 0 168.39 178.13 9.35 o 4 7 0 346.95 334.95 12.68 o 5 7 0 428.24 473.35 14.76 o 6 7 0 21.64 39.57 7.32 o 7 7 0 364.00 333.45 12.59 o 8 7 0 5.53 -2.82 6.89 o 9 7 0 372.88 368.58 16.65 o 10 7 0 9.38 -1.89 11.50 o 11 7 0 87.85 80.57 11.22 o 12 7 0 9.42 11.58 12.05 o 13 7 0 879.99 843.92 43.03 o 14 7 0 180.38 206.38 17.57 o 15 7 0 283.34 284.74 19.91 o 16 7 0 162.51 176.30 18.63 o 17 7 0 382.87 382.07 25.82 o 0 8 0 29.49 53.31 18.47 o 1 8 0 93.92 77.45 9.15 o 2 8 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2145.01 42.44 o 6 10 0 1521.10 1531.14 33.15 o 7 10 0 1172.64 1205.84 29.89 o 8 10 0 191.78 217.12 16.69 o 9 10 0 1298.01 1293.60 33.89 o 10 10 0 150.98 119.47 15.65 o 11 10 0 203.93 224.90 17.65 o 12 10 0 253.15 285.68 24.24 o 13 10 0 12.56 4.07 19.83 o 14 10 0 33.55 4.46 19.78 o 1 11 0 540.58 565.30 31.02 o 2 11 0 805.88 822.42 33.54 o 3 11 0 1115.51 1108.19 33.48 o 4 11 0 30.20 9.98 17.65 o 5 11 0 426.46 421.84 20.37 o 6 11 0 1222.38 1279.01 31.46 o 7 11 0 696.73 705.77 33.55 o 8 11 0 1110.74 1116.56 32.98 o 9 11 0 2.37 -14.21 14.21 o 10 11 0 143.95 156.88 17.02 o 11 11 0 785.31 708.44 32.25 o 12 11 0 130.58 141.56 22.47 o 13 11 0 211.40 130.37 27.97 o 14 11 0 93.53 85.42 24.66 o 0 12 0 4631.03 4742.76 187.15 o 1 12 0 0.13 -16.46 16.46 o 2 12 0 69.90 52.81 18.06 o 3 12 0 109.11 109.66 16.87 o 4 12 0 236.34 274.88 20.49 o 5 12 0 1233.16 1160.72 32.41 o 6 12 0 758.87 734.08 30.24 o 7 12 0 166.68 144.88 17.00 o 8 12 0 217.86 244.16 22.80 o 9 12 0 37.24 28.41 16.07 o 10 12 0 73.26 106.43 21.34 o 11 12 0 492.58 551.58 27.57 o 12 12 0 219.41 291.73 27.20 o 1 13 0 344.56 309.57 24.81 o 2 13 0 769.05 763.07 37.96 o 3 13 0 1120.12 1118.48 37.97 o 4 13 0 527.05 527.66 27.18 o 5 13 0 1325.43 1352.81 41.44 o 6 13 0 33.98 61.50 20.37 o 7 13 0 0.45 -15.46 18.56 o 8 13 0 118.52 133.13 26.06 o 9 13 0 31.76 44.72 19.11 o 10 13 0 68.10 44.74 19.82 o 11 13 0 0.10 -21.20 21.20 o 0 14 0 58.55 73.39 46.52 o 1 14 0 78.37 50.65 21.35 o 2 14 0 20.82 8.82 18.24 o 3 14 0 110.36 120.06 20.32 o 4 14 0 67.88 85.07 19.46 o 5 14 0 618.59 604.83 32.94 o 6 14 0 24.84 18.64 20.91 o 7 14 0 3.08 14.88 20.69 o 8 14 0 166.29 165.24 31.70 o 9 14 0 51.46 32.56 21.59 o 1 15 0 78.89 90.57 23.14 o 2 15 0 777.99 854.95 39.06 o 3 15 0 20.32 1.01 20.89 o 4 15 0 112.63 124.80 22.90 o 5 15 0 26.03 61.60 22.06 o 6 15 0 195.14 255.01 25.97 o 7 15 0 124.10 131.26 24.42 o 0 16 0 789.58 920.60 66.62 o 1 16 0 387.95 418.56 34.80 o 2 16 0 50.06 69.18 24.24 o 3 16 0 111.86 163.20 27.95 o 4 16 0 15.87 52.29 23.10 o 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410.83 12.78 o 11 3 1 131.70 125.25 9.02 o 12 3 1 627.68 598.01 18.82 o 13 3 1 1755.41 1783.73 35.59 o 14 3 1 10.49 6.59 12.70 o 15 3 1 429.43 428.48 21.90 o 16 3 1 166.31 160.64 17.11 o 17 3 1 90.54 114.07 17.01 o 18 3 1 17.35 -16.79 16.79 o -18 4 1 573.78 503.66 27.82 o -17 4 1 13.71 26.54 13.52 o -16 4 1 910.42 912.61 29.44 o -15 4 1 783.72 710.99 28.35 o -14 4 1 547.99 468.58 20.86 o -13 4 1 2037.27 1913.91 34.32 o -12 4 1 279.07 282.48 12.37 o -11 4 1 267.04 247.46 10.43 o -10 4 1 12.84 19.09 6.10 o -9 4 1 1111.95 1135.75 16.51 o -8 4 1 10.30 3.03 5.01 o -7 4 1 1.21 1.16 4.98 o -6 4 1 1802.87 1888.81 22.30 o -5 4 1 3105.94 3256.80 32.37 o -4 4 1 1506.76 1536.62 18.03 o -3 4 1 606.92 569.63 11.56 o -2 4 1 0.60 6.86 4.99 o -1 4 1 1394.13 1288.15 19.75 o 0 4 1 6264.38 5928.71 74.09 o 1 4 1 16185.63 15301.50 174.78 o 2 4 1 6075.22 5920.55 60.67 o 3 4 1 29.99 20.26 5.27 o 4 4 1 61.11 59.80 5.96 o 5 4 1 168.37 183.21 6.55 o 6 4 1 1109.22 1180.31 16.62 o 7 4 1 378.03 383.54 11.43 o 8 4 1 1295.58 1367.79 21.39 o 9 4 1 1445.62 1472.89 22.76 o 10 4 1 910.62 916.52 17.85 o 11 4 1 190.57 194.94 8.93 o 12 4 1 489.58 522.62 17.54 o 13 4 1 86.94 92.30 13.85 o 14 4 1 307.14 298.56 18.81 o 15 4 1 918.14 966.36 32.03 o 16 4 1 42.24 18.07 15.17 o 17 4 1 35.33 8.88 15.64 o -18 5 1 65.54 67.11 24.23 o -17 5 1 53.67 99.97 17.81 o -16 5 1 23.83 27.80 13.66 o -15 5 1 277.91 262.98 27.13 o -14 5 1 580.50 514.14 22.60 o -13 5 1 102.34 89.98 11.44 o -12 5 1 5.29 -6.88 6.88 o -11 5 1 178.71 168.15 8.57 o -10 5 1 93.60 88.26 8.04 o -9 5 1 311.02 312.20 10.50 o -8 5 1 77.56 86.20 6.80 o -7 5 1 65.94 108.34 6.67 o -6 5 1 380.92 393.37 9.92 o -5 5 1 389.46 394.28 9.37 o -4 5 1 2906.22 2848.98 30.84 o -3 5 1 554.62 570.79 12.31 o -2 5 1 1283.55 1287.71 17.60 o -1 5 1 267.28 271.64 13.07 o 0 5 1 4.28 10.81 6.70 o 1 5 1 454.85 483.62 15.57 o 2 5 1 1283.78 1167.56 17.15 o 3 5 1 91.52 83.35 6.35 o 4 5 1 184.62 197.45 11.66 o 5 5 1 89.49 51.05 5.71 o 6 5 1 314.65 321.16 9.38 o 7 5 1 380.09 378.74 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