#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/34/2103482.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_2103482_Fobs loop_ _publ_author_name 'Vithana, Champika' 'Uekusa, Hidehiro' 'Sekine, Akiko' 'Ohashi, Yuji' _publ_section_title ; Modified photoreactivity due to mixed crystal~formation. II. Enhanced reactivity upon conformational mimicry and cavity enlargement ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 986 _journal_page_last 997 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.423 _cell_angle_gamma 90.000 _cell_length_a 15.5525 _cell_length_b 7.5711 _cell_length_c 18.1578 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file de00202cp3mpysup2.hkl _[local]_cod_data_source_block 2cp3mpy #BEGIN Tags that were not found in dictionaries: _shelx_title ' A TEXRAY.INF file is not present in this path/directory' _shelx_refln_list_code 4 _shelx_F_calc_maximum 292.52 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 3711.63 3966.55 93.60 o 6 0 0 4810.23 4577.73 107.81 o 8 0 0 19065.51 19350.14 445.45 o 10 0 0 1129.83 1252.38 33.55 o 12 0 0 2428.30 2469.98 120.96 o 14 0 0 892.47 925.59 54.34 o 16 0 0 1051.92 1176.27 66.61 o 18 0 0 2381.03 2491.02 126.22 o 1 1 0 396.14 416.74 9.62 o 2 1 0 1486.11 1487.05 33.30 o 3 1 0 220.44 238.05 14.68 o 4 1 0 1421.83 1384.44 28.07 o 5 1 0 55.26 54.71 6.07 o 6 1 0 57.29 79.47 4.62 o 7 1 0 432.81 451.86 11.55 o 8 1 0 1114.51 1212.42 29.46 o 9 1 0 384.42 410.31 15.37 o 10 1 0 14.49 31.70 6.07 o 11 1 0 10.77 5.89 6.07 o 12 1 0 87.72 118.92 11.47 o 13 1 0 7.17 28.75 10.99 o 14 1 0 67.29 70.85 11.33 o 15 1 0 8.39 10.51 11.99 o 16 1 0 104.84 107.05 33.31 o 17 1 0 2.72 26.30 24.54 o 19 1 0 1.05 -15.78 17.53 o 0 2 0 2599.93 2625.45 68.30 o 1 2 0 4058.83 3962.39 74.34 o 2 2 0 259.55 328.83 8.41 o 3 2 0 665.20 627.11 15.70 o 4 2 0 4252.79 4338.36 93.04 o 5 2 0 142.49 153.33 6.82 o 6 2 0 2590.23 2724.00 59.87 o 7 2 0 1722.43 1860.25 41.75 o 8 2 0 2116.92 2140.80 47.89 o 9 2 0 7.55 23.14 5.11 o 10 2 0 2299.07 2126.80 47.82 o 11 2 0 75.97 97.51 14.90 o 12 2 0 5455.38 5449.48 140.56 o 13 2 0 1446.13 1499.43 43.35 o 14 2 0 2440.33 2666.30 69.12 o 15 2 0 219.74 220.11 14.57 o 16 2 0 307.17 331.34 20.25 o 17 2 0 84.63 90.23 19.64 o 18 2 0 347.75 321.73 18.22 o 19 2 0 45.73 -7.45 18.41 o 1 3 0 4367.44 4534.66 103.35 o 2 3 0 441.57 474.76 11.21 o 3 3 0 6.03 4.94 3.01 o 4 3 0 418.68 435.95 10.64 o 5 3 0 1553.41 1511.40 33.34 o 6 3 0 368.45 364.35 11.11 o 7 3 0 4142.38 4061.31 87.85 o 8 3 0 19.43 22.24 5.06 o 9 3 0 1143.85 1150.94 27.94 o 10 3 0 0.07 0.00 7.01 o 11 3 0 948.89 1004.58 34.70 o 12 3 0 3.21 9.96 5.82 o 13 3 0 947.22 996.40 45.61 o 14 3 0 164.66 179.39 17.69 o 15 3 0 275.89 315.14 17.26 o 16 3 0 23.20 27.06 10.43 o 17 3 0 137.09 138.81 13.65 o 18 3 0 91.34 74.87 12.90 o 19 3 0 150.61 180.56 28.05 o 0 4 0 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26.01 o 0 6 0 1295.82 1276.12 69.24 o 1 6 0 29.92 23.90 4.76 o 2 6 0 957.39 952.75 23.34 o 3 6 0 82.26 100.13 7.71 o 4 6 0 545.09 556.48 15.70 o 5 6 0 119.98 117.64 9.13 o 6 6 0 2365.94 2213.97 49.55 o 7 6 0 1.08 1.86 5.34 o 8 6 0 570.88 590.63 17.46 o 9 6 0 27.72 21.72 8.86 o 10 6 0 273.88 291.78 18.36 o 11 6 0 108.82 102.95 9.00 o 12 6 0 543.09 559.77 21.62 o 13 6 0 9.45 37.79 23.73 o 14 6 0 331.81 343.16 33.57 o 15 6 0 58.33 73.85 26.08 o 1 7 0 590.22 605.20 16.76 o 2 7 0 493.94 471.71 14.11 o 3 7 0 9.63 7.46 4.41 o 4 7 0 0.24 -0.31 4.10 o 5 7 0 285.64 308.67 11.29 o 6 7 0 244.21 243.44 9.78 o 7 7 0 2502.19 2393.67 53.80 o 8 7 0 71.11 75.66 6.56 o 9 7 0 827.03 815.35 21.78 o 10 7 0 51.39 55.78 7.97 o 11 7 0 198.02 200.60 11.59 o 12 7 0 118.99 125.67 10.02 o 13 7 0 59.61 69.65 8.63 o 0 8 0 49.29 37.47 7.99 o 1 8 0 0.57 3.30 6.15 o 2 8 0 77.31 77.37 6.53 o 3 8 0 44.50 41.39 7.14 o 4 8 0 47.80 50.59 6.04 o 5 8 0 5.37 6.72 12.27 o 6 8 0 86.04 98.98 9.85 o 7 8 0 1.71 8.03 8.09 o 8 8 0 58.36 59.67 15.45 o 9 8 0 13.60 30.33 7.38 o 10 8 0 131.86 156.54 19.54 o 11 8 0 16.96 25.05 12.10 o 1 9 0 804.55 813.27 24.54 o 2 9 0 204.47 220.37 12.90 o 3 9 0 1086.56 1074.71 30.62 o 4 9 0 9.83 10.52 11.39 o 5 9 0 1000.84 1054.15 27.07 o 6 9 0 7.05 6.65 7.34 o 7 9 0 595.26 609.72 20.34 o -19 0 1 13.06 -19.28 19.28 o -17 0 1 26.23 -1.75 17.53 o -15 0 1 108.85 85.90 22.79 o -13 0 1 94.15 110.44 21.04 o -11 0 1 64.48 80.64 17.53 o -9 0 1 256.43 280.06 14.72 o -7 0 1 257.88 279.71 13.47 o -5 0 1 13.14 31.18 7.99 o -3 0 1 1496.24 1383.61 41.66 o -1 0 1 0.03 15.78 7.01 o 1 0 1 325.45 237.79 10.48 o 3 0 1 736.02 686.75 19.02 o 5 0 1 2.64 14.02 5.83 o 7 0 1 187.72 181.44 9.92 o 9 0 1 405.35 455.99 21.02 o 11 0 1 219.45 221.11 10.68 o 13 0 1 22.19 28.98 9.23 o 15 0 1 138.83 164.78 26.30 o 17 0 1 7.61 15.78 21.04 o -19 1 1 1130.38 1194.89 50.78 o -18 1 1 2.77 -12.19 12.97 o -17 1 1 1172.36 1311.14 52.67 o -16 1 1 23.59 24.40 14.26 o -15 1 1 351.56 377.60 24.15 o -14 1 1 0.15 2.44 8.48 o -13 1 1 1701.14 1617.41 44.06 o -12 1 1 128.05 187.14 12.29 o -11 1 1 705.24 702.94 22.40 o -10 1 1 202.04 213.82 11.59 o -9 1 1 2120.31 2044.37 45.43 o -8 1 1 4219.70 4398.84 84.30 o -7 1 1 4444.30 4606.56 117.93 o -6 1 1 14571.31 14908.34 312.60 o -5 1 1 27.09 86.11 10.69 o -4 1 1 2756.86 3172.51 68.76 o -3 1 1 997.14 1099.44 25.56 o -2 1 1 239.70 219.63 8.40 o -1 1 1 26949.45 27941.87 808.70 o 0 1 1 2108.68 1978.45 44.08 o 1 1 1 34822.46 33909.80 980.73 o 2 1 1 2202.17 2068.25 36.14 o 3 1 1 129.39 156.02 5.64 o 4 1 1 1675.13 1767.18 35.07 o 5 1 1 1333.12 1186.38 29.59 o 6 1 1 1509.94 1537.00 33.44 o 7 1 1 409.56 396.28 11.41 o 8 1 1 1472.41 1485.25 30.57 o 9 1 1 3735.86 3266.01 72.73 o 10 1 1 503.55 549.92 15.74 o 11 1 1 1145.51 1053.45 22.97 o 12 1 1 1.35 2.09 5.90 o 13 1 1 1848.05 1932.26 44.28 o 14 1 1 0.03 4.38 14.90 o 15 1 1 420.70 506.21 32.32 o 16 1 1 68.25 57.37 11.86 o 17 1 1 860.17 917.08 40.27 o 18 1 1 96.20 104.88 22.79 o 19 1 1 344.29 344.94 42.07 o -19 2 1 22.81 -0.35 19.28 o -18 2 1 56.65 25.26 16.70 o -17 2 1 14.40 0.00 14.90 o -16 2 1 44.09 50.88 11.04 o -15 2 1 96.36 102.35 16.69 o -14 2 1 57.67 62.23 10.93 o -13 2 1 143.60 180.54 17.77 o -12 2 1 901.71 944.59 28.62 o -11 2 1 0.04 0.00 8.75 o -10 2 1 506.51 565.93 19.57 o -9 2 1 68.81 67.69 7.53 o -8 2 1 109.96 123.07 8.33 o -7 2 1 98.26 127.84 9.36 o -6 2 1 518.44 596.66 18.72 o -5 2 1 377.35 402.44 11.58 o -4 2 1 1031.85 1020.14 44.03 o -3 2 1 36.47 42.81 5.61 o -2 2 1 381.35 422.43 11.60 o -1 2 1 277.21 260.76 7.76 o 0 2 1 8.35 5.61 3.14 o 1 2 1 0.14 1.75 4.96 o 2 2 1 494.39 563.56 13.76 o 3 2 1 347.22 365.01 8.27 o 4 2 1 431.60 513.33 11.06 o 5 2 1 237.04 242.76 10.08 o 6 2 1 252.29 263.54 8.70 o 7 2 1 8.28 12.57 3.80 o 8 2 1 1131.97 1168.63 24.61 o 9 2 1 11.88 6.22 4.64 o 10 2 1 326.72 304.27 10.69 o 11 2 1 14.95 13.05 4.81 o 12 2 1 462.28 404.47 26.30 o 13 2 1 168.56 180.67 13.14 o 14 2 1 333.19 363.32 16.95 o 15 2 1 162.89 158.03 13.08 o 16 2 1 30.89 11.43 9.87 o 17 2 1 22.21 4.91 19.28 o 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418.41 13.54 o 11 5 1 484.19 505.32 15.59 o 12 5 1 1.22 10.87 12.89 o 13 5 1 246.56 254.20 11.89 o 14 5 1 44.92 40.63 18.11 o 15 5 1 366.37 408.24 26.49 o 16 5 1 40.17 66.21 56.10 o 17 5 1 140.20 147.22 19.28 o -15 6 1 11.85 17.01 31.55 o -14 6 1 772.44 768.81 25.53 o -13 6 1 44.59 41.72 20.58 o -12 6 1 1205.14 1155.66 41.22 o -11 6 1 363.94 313.79 26.30 o -10 6 1 1198.83 1205.22 29.38 o -9 6 1 252.20 246.16 9.83 o -8 6 1 640.71 667.19 18.20 o -7 6 1 311.52 332.38 11.54 o -6 6 1 2636.91 2532.80 55.99 o -5 6 1 2.20 8.45 5.82 o -4 6 1 1417.92 1418.34 33.15 o -3 6 1 1794.74 1756.71 39.96 o -2 6 1 2048.12 2078.74 55.25 o -1 6 1 130.37 164.77 8.85 o 0 6 1 2315.22 2204.33 49.00 o 1 6 1 3.17 -0.44 4.38 o 2 6 1 2791.01 2718.90 59.60 o 3 6 1 5.79 3.27 5.32 o 4 6 1 1769.44 1730.48 39.31 o 5 6 1 113.78 121.37 8.10 o 6 6 1 4729.44 4436.86 94.48 o 7 6 1 2.13 6.50 5.34 o 8 6 1 3386.81 3256.83 70.61 o 9 6 1 53.00 57.30 6.58 o 10 6 1 906.03 904.98 33.67 o 11 6 1 222.42 242.99 12.62 o 12 6 1 367.70 353.60 14.96 o 13 6 1 54.75 78.19 12.65 o 14 6 1 244.20 284.09 28.12 o 15 6 1 98.06 135.66 37.35 o -14 7 1 24.77 31.46 30.55 o -13 7 1 168.78 173.14 28.41 o -12 7 1 0.18 21.04 12.27 o -11 7 1 114.55 150.09 22.57 o -10 7 1 73.50 94.06 18.04 o -9 7 1 216.05 205.46 15.43 o -8 7 1 20.87 21.24 13.27 o -7 7 1 561.30 558.92 16.21 o -6 7 1 53.37 62.22 6.22 o -5 7 1 28.89 32.39 5.44 o -4 7 1 0.01 7.56 5.67 o -3 7 1 17.66 8.29 4.76 o -2 7 1 119.20 121.88 6.93 o -1 7 1 241.74 232.67 9.34 o 0 7 1 38.21 33.14 5.26 o 1 7 1 101.60 91.41 7.01 o 2 7 1 10.72 14.36 4.99 o 3 7 1 5.36 5.26 4.38 o 4 7 1 36.31 39.70 5.44 o 5 7 1 110.51 107.44 6.93 o 6 7 1 20.57 23.98 5.32 o 7 7 1 430.85 396.84 14.17 o 8 7 1 0.28 4.62 5.27 o 9 7 1 99.94 115.50 9.41 o 10 7 1 14.70 22.13 15.13 o 11 7 1 131.28 139.06 22.03 o 12 7 1 49.82 48.17 9.29 o 13 7 1 2.99 26.21 22.79 o -11 8 1 5.97 6.51 21.91 o -10 8 1 1067.26 1089.71 33.17 o -9 8 1 3.01 4.82 7.34 o -8 8 1 1593.64 1556.55 37.11 o -7 8 1 164.17 158.48 10.37 o -6 8 1 1854.97 1832.80 45.04 o -5 8 1 121.46 108.14 7.20 o -4 8 1 793.01 853.26 23.03 o -3 8 1 219.14 201.11 11.50 o -2 8 1 1181.43 1196.11 29.32 o -1 8 1 4.75 -1.75 7.01 o 0 8 1 1051.07 981.16 25.01 o 1 8 1 64.86 53.12 6.07 o 2 8 1 1002.61 973.31 24.82 o 3 8 1 34.37 37.22 5.44 o 4 8 1 507.12 556.43 16.31 o 5 8 1 120.60 136.63 7.81 o 6 8 1 890.82 915.59 23.76 o 7 8 1 2.64 4.61 5.53 o 8 8 1 845.22 823.84 26.74 o 9 8 1 80.99 84.13 18.59 o 10 8 1 601.97 585.33 21.06 o 11 8 1 5.95 39.17 33.31 o -7 9 1 25.39 32.14 16.19 o -6 9 1 0.07 10.99 17.47 o -5 9 1 25.34 24.65 12.65 o -4 9 1 1.88 7.09 5.15 o -3 9 1 2.61 15.78 6.07 o -2 9 1 10.84 15.78 12.27 o -1 9 1 0.08 7.81 6.73 o 0 9 1 2.36 9.08 6.73 o 1 9 1 4.18 7.89 7.44 o 2 9 1 0.03 4.67 6.07 o 3 9 1 41.05 35.22 11.53 o 4 9 1 0.30 -5.26 10.52 o 5 9 1 7.98 5.24 5.90 o 6 9 1 2.85 0.00 6.20 o 7 9 1 6.32 11.07 5.67 o -20 0 2 652.18 569.73 47.33 o -18 0 2 1596.06 1565.43 85.90 o -16 0 2 3504.92 3520.03 170.04 o -14 0 2 248.65 294.50 29.80 o -12 0 2 721.47 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