#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:57:48 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180931 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/11/2201174.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_2201174_Fobs loop_ _publ_author_name 'Sun, Changquan' 'Zhou, Deliang' 'Grant, David J. W.' 'Young, Jr, Victor G.' _publ_section_title ; Theophylline monohydrate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o368 _journal_page_last o370 _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 97.792 _cell_angle_gamma 90.000 _cell_length_a 4.4680 _cell_length_b 15.3550 _cell_length_c 13.1210 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.8418 _cod_data_source_file om6079Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 00324z in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.91 _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 2 0 0 3598.09 3626.55 29.59 o 4 0 0 59.08 55.36 5.35 o 1 1 0 309.39 293.51 3.15 o 2 1 0 0.00 31.55 1.34 o 3 1 0 7.64 10.23 1.24 o 4 1 0 47.89 59.08 3.82 o 5 1 0 126.26 129.45 8.51 o 0 2 0 4851.62 5563.85 31.17 o 1 2 0 445.23 379.60 3.25 o 2 2 0 207.28 194.80 2.58 o 3 2 0 100.90 100.34 2.39 o 4 2 0 1.41 1.15 1.82 o 5 2 0 18.40 20.51 3.44 o 1 3 0 135.29 145.85 2.25 o 2 3 0 399.50 402.36 4.21 o 3 3 0 593.93 621.72 5.83 o 4 3 0 2.43 5.69 2.25 o 5 3 0 80.06 74.14 5.11 o 0 4 0 1113.70 1381.35 28.87 o 1 4 0 838.17 751.08 6.88 o 2 4 0 505.77 475.88 5.83 o 3 4 0 477.74 500.78 6.02 o 4 4 0 1.89 2.06 1.82 o 5 4 0 16.79 20.03 3.49 o 1 5 0 204.86 234.62 3.92 o 2 5 0 43.05 38.48 1.34 o 3 5 0 19.45 30.21 1.91 o 4 5 0 1.63 1.43 1.96 o 5 5 0 19.91 22.56 3.68 o 0 6 0 2891.19 3222.43 18.21 o 1 6 0 1096.21 1142.15 8.46 o 2 6 0 464.45 484.58 7.07 o 3 6 0 67.41 67.83 2.53 o 4 6 0 32.84 33.08 3.78 o 1 7 0 83.43 88.96 2.58 o 2 7 0 0.60 4.59 1.15 o 3 7 0 67.80 71.37 3.39 o 4 7 0 3.13 3.87 1.72 o 0 8 0 4465.62 5906.17 55.64 o 1 8 0 376.43 420.81 6.26 o 2 8 0 51.91 59.08 2.53 o 3 8 0 241.49 238.87 7.07 o 4 8 0 57.58 64.44 3.87 o 1 9 0 197.33 211.19 4.16 o 2 9 0 1.57 9.27 1.48 o 3 9 0 0.63 2.49 1.63 o 4 9 0 11.35 14.39 2.63 o 0 10 0 468.31 494.95 8.32 o 1 10 0 2.04 -0.19 1.10 o 2 10 0 44.77 53.16 2.68 o 3 10 0 122.32 117.64 4.83 o 4 10 0 6.19 4.92 2.20 o 1 11 0 36.14 35.66 2.53 o 2 11 0 372.18 358.09 6.36 o 3 11 0 647.17 575.26 9.99 o 4 11 0 6.01 10.37 2.58 o 0 12 0 131.56 150.34 8.80 o 1 12 0 15.74 14.39 2.25 o 2 12 0 0.00 2.06 1.48 o 3 12 0 185.64 176.63 7.22 o 1 13 0 7.84 7.79 2.10 o 2 13 0 5.27 6.45 1.72 o 3 13 0 0.52 0.38 1.77 o 0 14 0 529.62 477.17 16.40 o 1 14 0 268.94 288.73 7.27 o 2 14 0 1.00 2.44 1.72 o 3 14 0 145.74 155.74 6.17 o 1 15 0 3.55 3.35 2.58 o 2 15 0 59.35 62.53 3.63 o 0 16 0 42.37 43.45 7.12 o 1 16 0 166.10 163.82 7.84 o 2 16 0 10.77 13.53 2.82 o 1 17 0 3.21 3.20 3.11 o 0 18 0 18.29 21.94 5.93 o -3 0 1 65.31 62.72 3.01 o -1 0 1 5249.36 4873.96 18.17 o 1 0 1 52.22 43.64 1.43 o 3 0 1 33.64 33.51 2.15 o -4 1 1 53.72 55.21 3.78 o -3 1 1 1.97 1.77 0.91 o -2 1 1 31.12 43.79 1.63 o -1 1 1 733.46 726.89 5.88 o 0 1 1 719.07 648.16 5.31 o 1 1 1 2093.54 1835.48 10.37 o 2 1 1 356.79 327.88 3.63 o 3 1 1 65.84 59.94 2.49 o 4 1 1 202.47 207.13 5.64 o 5 1 1 165.72 185.24 10.80 o -5 2 1 28.26 27.06 3.68 o -4 2 1 3.13 17.59 2.72 o -3 2 1 452.95 407.80 4.59 o -2 2 1 524.51 491.84 4.59 o -1 2 1 864.56 856.67 5.35 o 0 2 1 1921.13 1921.81 8.99 o 1 2 1 1893.38 1922.29 7.27 o 2 2 1 127.78 143.50 2.72 o 3 2 1 255.32 237.24 3.39 o 4 2 1 89.22 84.18 4.88 o 5 2 1 195.82 202.49 7.84 o -5 3 1 24.93 23.47 3.59 o -4 3 1 0.39 0.38 1.34 o -3 3 1 1.05 3.44 0.91 o -2 3 1 302.94 318.17 3.39 o -1 3 1 0.80 1.00 0.48 o 0 3 1 1764.97 1682.56 9.42 o 1 3 1 18.93 18.40 0.86 o 2 3 1 169.50 152.68 2.34 o 3 3 1 1.24 1.72 1.00 o 4 3 1 12.73 14.29 2.87 o 5 3 1 2.05 0.24 2.44 o -5 4 1 34.22 33.56 4.06 o -4 4 1 12.31 11.76 2.01 o -3 4 1 63.48 63.48 2.10 o -2 4 1 125.61 111.71 2.10 o -1 4 1 207.46 210.57 2.20 o 0 4 1 1384.37 1450.05 8.32 o 1 4 1 4.89 6.60 0.91 o 2 4 1 3802.76 3835.35 18.64 o 3 4 1 34.61 49.19 2.63 o 4 4 1 55.57 59.90 4.30 o 5 4 1 4.95 9.70 3.06 o -5 5 1 3.23 0.43 2.20 o -4 5 1 60.00 62.29 3.44 o -3 5 1 71.33 62.24 2.39 o -2 5 1 77.92 68.41 2.20 o -1 5 1 17.11 25.10 1.39 o 0 5 1 5.12 7.65 0.76 o 1 5 1 375.66 352.21 4.35 o 2 5 1 4.50 4.83 0.81 o 3 5 1 622.43 597.73 8.46 o 4 5 1 15.39 16.35 3.15 o 5 5 1 43.94 65.01 8.60 o -5 6 1 8.75 15.15 5.07 o -4 6 1 4.66 4.73 1.77 o -3 6 1 8.04 17.21 1.67 o -2 6 1 339.20 300.49 4.40 o -1 6 1 135.87 149.34 3.49 o 0 6 1 11.85 21.46 1.24 o 1 6 1 1012.04 993.05 7.41 o 2 6 1 182.69 227.78 4.59 o 3 6 1 60.73 66.73 3.25 o 4 6 1 9.59 6.79 2.58 o -4 7 1 68.29 60.33 3.44 o -3 7 1 285.29 266.21 5.02 o -2 7 1 49.57 40.68 2.01 o -1 7 1 971.11 1031.53 8.08 o 0 7 1 1365.59 1568.07 19.31 o 1 7 1 44.30 56.36 2.15 o 2 7 1 13.89 13.72 1.58 o 3 7 1 36.45 39.29 2.96 o 4 7 1 207.45 197.62 7.74 o -4 8 1 47.40 47.99 3.44 o -3 8 1 64.28 64.49 2.82 o -2 8 1 70.81 86.24 2.87 o -1 8 1 583.98 676.27 7.22 o 0 8 1 118.17 134.66 2.92 o 1 8 1 0.19 1.00 0.91 o 2 8 1 350.62 345.76 5.50 o 3 8 1 33.13 36.66 3.06 o 4 8 1 0.04 0.14 2.10 o -4 9 1 43.63 41.88 3.63 o -3 9 1 28.25 25.72 2.25 o -2 9 1 169.81 156.22 3.87 o -1 9 1 169.87 203.26 4.21 o 0 9 1 408.91 428.50 5.21 o 1 9 1 59.99 65.73 2.58 o 2 9 1 4.60 5.83 1.39 o 3 9 1 1.75 1.00 1.48 o 4 9 1 4.12 1.96 2.20 o -4 10 1 0.49 8.89 2.39 o -3 10 1 78.97 68.69 3.11 o -2 10 1 545.42 534.63 8.84 o -1 10 1 59.18 67.59 2.72 o 0 10 1 59.11 62.19 2.39 o 1 10 1 545.09 577.50 7.31 o 2 10 1 1181.52 1190.43 10.90 o 3 10 1 171.09 156.22 5.40 o 4 10 1 5.17 11.71 3.39 o -4 11 1 49.05 44.65 3.78 o -3 11 1 0.09 -0.14 1.67 o -2 11 1 852.28 857.53 9.61 o -1 11 1 30.64 25.29 2.49 o 0 11 1 106.17 102.58 3.06 o 1 11 1 105.79 126.72 3.82 o 2 11 1 118.12 114.49 3.82 o 3 11 1 29.28 31.07 3.30 o 4 11 1 7.40 8.56 2.49 o -3 12 1 219.94 210.48 6.45 o -2 12 1 37.35 43.69 2.77 o -1 12 1 188.80 179.83 5.35 o 0 12 1 36.58 46.56 2.92 o 1 12 1 86.71 100.00 3.68 o 2 12 1 1513.43 1556.93 14.10 o 3 12 1 14.79 17.21 2.77 o -3 13 1 239.51 238.25 8.51 o -2 13 1 5.43 4.40 1.77 o -1 13 1 340.25 358.62 7.70 o 0 13 1 127.47 136.19 6.26 o 1 13 1 481.51 496.48 9.13 o 2 13 1 0.80 0.91 1.53 o 3 13 1 153.29 161.81 6.21 o -3 14 1 24.66 27.44 3.49 o -2 14 1 105.40 116.16 4.45 o -1 14 1 152.32 152.20 5.40 o 0 14 1 96.24 110.28 6.07 o 1 14 1 41.86 40.20 3.49 o 2 14 1 37.95 38.72 3.20 o 3 14 1 1.29 0.53 1.96 o -3 15 1 0.52 0.24 3.92 o -2 15 1 26.71 26.20 2.77 o -1 15 1 166.69 154.26 7.17 o 0 15 1 154.03 172.42 7.60 o 1 15 1 13.74 14.53 3.54 o 2 15 1 27.18 25.38 3.49 o -2 16 1 26.97 19.46 3.15 o -1 16 1 14.36 11.52 3.20 o 0 16 1 111.74 103.92 6.36 o 1 16 1 8.29 5.21 3.06 o 2 16 1 158.51 172.62 6.79 o -1 17 1 137.48 146.71 7.84 o 0 17 1 65.94 79.07 6.07 o 1 17 1 12.45 16.11 3.87 o 0 18 1 6.35 8.32 3.59 o -4 0 2 9.65 7.51 2.01 o -2 0 2 1771.58 1972.24 14.48 o 0 0 2 3.16 2.82 0.43 o 2 0 2 101.38 78.06 2.25 o 4 0 2 1909.53 1895.81 28.06 o -5 1 2 12.03 12.86 3.59 o -4 1 2 58.01 65.68 2.68 o -3 1 2 51.07 49.33 2.10 o -2 1 2 673.50 693.90 7.74 o -1 1 2 3759.15 3660.06 15.82 o 0 1 2 4746.88 4479.54 17.83 o 1 1 2 1.11 1.72 0.57 o 2 1 2 211.92 214.11 2.68 o 3 1 2 57.82 64.34 3.59 o 4 1 2 74.25 73.95 3.73 o 5 1 2 45.68 55.88 6.74 o -5 2 2 120.73 116.26 5.64 o -4 2 2 34.15 34.99 2.58 o -3 2 2 96.54 94.74 2.39 o -2 2 2 237.41 264.44 3.20 o -1 2 2 1618.02 1518.74 8.13 o 0 2 2 439.74 414.88 3.82 o 1 2 2 592.78 568.04 6.17 o 2 2 2 72.40 69.94 2.01 o 3 2 2 119.78 122.81 3.11 o 4 2 2 193.05 194.22 7.27 o 5 2 2 1.80 5.64 2.82 o -5 3 2 0.03 7.74 2.49 o -4 3 2 11.15 19.03 2.25 o -3 3 2 364.99 368.42 5.31 o -2 3 2 109.24 121.90 2.25 o -1 3 2 294.49 301.25 2.72 o 0 3 2 21.70 21.80 0.91 o 1 3 2 1718.77 1728.64 16.06 o 2 3 2 2.98 8.13 0.86 o 3 3 2 2.39 11.47 1.48 o 4 3 2 20.51 32.08 3.87 o 5 3 2 12.47 13.86 3.44 o -5 4 2 31.74 27.30 3.63 o -4 4 2 274.23 237.15 5.83 o -3 4 2 632.79 619.95 7.51 o -2 4 2 694.64 692.23 5.21 o -1 4 2 1732.89 1705.55 7.41 o 0 4 2 135.53 139.06 2.29 o 1 4 2 413.97 366.79 3.82 o 2 4 2 307.11 322.72 4.11 o 3 4 2 49.58 44.46 2.63 o 4 4 2 4.99 5.31 2.29 o -5 5 2 8.28 10.85 2.82 o -4 5 2 74.99 71.32 3.49 o -3 5 2 600.05 612.45 7.07 o -2 5 2 108.19 93.07 2.01 o -1 5 2 154.80 155.93 2.34 o 0 5 2 88.18 96.56 1.91 o 1 5 2 356.90 371.28 4.88 o 2 5 2 38.29 45.17 1.53 o 3 5 2 59.54 67.16 3.15 o 4 5 2 0.91 0.24 2.10 o -5 6 2 66.94 62.19 4.83 o -4 6 2 22.90 27.30 2.77 o -3 6 2 2.38 1.63 1.10 o -2 6 2 15.20 17.64 1.05 o -1 6 2 204.99 215.97 2.72 o 0 6 2 709.55 800.07 7.46 o 1 6 2 348.43 362.68 3.39 o 2 6 2 223.12 240.69 4.06 o 3 6 2 106.93 99.00 3.92 o 4 6 2 78.22 77.15 5.21 o -4 7 2 2.99 5.55 1.82 o -3 7 2 63.18 65.39 2.63 o -2 7 2 168.08 150.82 3.63 o -1 7 2 677.08 804.52 7.79 o 0 7 2 298.72 345.47 4.06 o 1 7 2 176.76 200.34 2.68 o 2 7 2 276.47 254.74 4.40 o 3 7 2 129.48 120.70 4.35 o 4 7 2 129.45 138.29 6.88 o -4 8 2 47.15 45.56 3.30 o -3 8 2 10.00 10.33 1.58 o -2 8 2 8.90 10.66 1.39 o -1 8 2 21.21 24.28 1.39 o 0 8 2 520.85 575.64 6.69 o 1 8 2 10.68 8.51 0.91 o 2 8 2 179.33 189.68 5.07 o 3 8 2 53.79 48.38 3.06 o 4 8 2 552.94 534.24 13.00 o -4 9 2 7.74 11.33 2.34 o -3 9 2 381.91 339.40 6.45 o -2 9 2 127.57 134.76 3.63 o -1 9 2 78.80 93.60 2.58 o 0 9 2 483.40 540.12 6.64 o 1 9 2 67.04 70.41 2.72 o 2 9 2 4.06 9.08 1.58 o 3 9 2 101.11 103.21 4.45 o 4 9 2 21.96 26.87 4.11 o -4 10 2 29.36 30.69 3.20 o -3 10 2 0.00 0.62 1.29 o -2 10 2 133.38 129.50 3.78 o -1 10 2 91.08 90.06 3.54 o 0 10 2 4.24 5.02 1.10 o 1 10 2 1.33 0.10 1.15 o 2 10 2 200.81 213.44 5.45 o 3 10 2 2.13 2.58 1.82 o 4 10 2 26.62 27.15 4.49 o -4 11 2 47.68 45.32 4.40 o -3 11 2 901.57 852.56 11.66 o -2 11 2 66.69 67.74 3.01 o -1 11 2 46.45 39.20 2.77 o 0 11 2 72.26 72.47 2.68 o 1 11 2 1135.13 1264.76 11.42 o 2 11 2 53.04 61.76 3.11 o 3 11 2 11.52 10.85 2.49 o 4 11 2 30.01 31.79 4.64 o -3 12 2 65.15 64.72 3.25 o -2 12 2 142.34 139.34 4.21 o -1 12 2 1.57 0.76 1.48 o 0 12 2 361.72 354.89 6.88 o 1 12 2 265.70 275.20 5.88 o 2 12 2 579.75 576.64 9.32 o 3 12 2 89.81 89.39 4.68 o -3 13 2 251.69 240.64 6.02 o -2 13 2 21.14 25.86 2.53 o -1 13 2 137.45 139.34 4.97 o 0 13 2 1.66 3.15 2.10 o 1 13 2 37.73 41.44 3.06 o 2 13 2 6.20 10.33 2.53 o 3 13 2 1.25 3.82 2.34 o -3 14 2 8.99 5.45 2.15 o -2 14 2 12.98 10.37 2.06 o -1 14 2 31.27 36.09 3.35 o 0 14 2 0.74 1.86 2.15 o 1 14 2 28.16 26.72 2.96 o 2 14 2 10.13 6.84 2.20 o 3 14 2 150.93 158.56 6.45 o -2 15 2 40.94 39.01 3.82 o -1 15 2 61.08 59.71 4.92 o 0 15 2 354.26 338.49 10.52 o 1 15 2 44.33 47.85 3.92 o 2 15 2 15.74 17.26 3.11 o -2 16 2 13.37 15.97 2.92 o -1 16 2 3.75 5.83 2.96 o 0 16 2 17.28 20.65 4.06 o 1 16 2 110.95 111.24 6.60 o 2 16 2 7.25 5.74 2.58 o -1 17 2 95.07 94.12 6.26 o 0 17 2 6.21 7.22 3.20 o 1 17 2 14.91 20.22 3.82 o 0 18 2 33.93 36.47 5.26 o -3 0 3 75.16 71.75 3.68 o -1 0 3 16642.45 14797.42 74.52 o 1 0 3 713.80 668.76 9.85 o 3 0 3 53.36 68.55 5.59 o 5 0 3 1.15 -2.29 2.68 o -5 1 3 2.75 2.34 1.86 o -4 1 3 34.67 37.43 2.44 o -3 1 3 195.90 206.03 4.16 o -2 1 3 15.05 16.92 1.34 o -1 1 3 28192.82 26974.21 41.30 o 0 1 3 348.40 361.58 3.01 o 1 1 3 1611.99 1587.24 9.94 o 2 1 3 82.32 64.53 2.06 o 3 1 3 137.78 147.47 5.31 o 4 1 3 137.91 140.35 4.88 o 5 1 3 2.96 4.92 3.54 o -5 2 3 14.95 16.59 3.01 o -4 2 3 39.73 38.86 2.06 o -3 2 3 264.80 260.43 4.25 o -2 2 3 51.36 59.37 1.67 o -1 2 3 173.30 196.66 2.44 o 0 2 3 7.20 16.64 0.86 o 1 2 3 334.98 357.23 3.97 o 2 2 3 224.22 225.29 3.63 o 3 2 3 4.01 8.60 1.72 o 4 2 3 130.87 131.98 6.36 o -5 3 3 1.27 1.24 2.06 o -4 3 3 2.25 3.25 1.29 o -3 3 3 75.75 63.29 2.10 o -2 3 3 125.04 119.94 2.29 o -1 3 3 753.99 725.55 5.78 o 0 3 3 2971.71 2740.24 15.39 o 1 3 3 1074.19 954.14 5.93 o 2 3 3 3060.80 3210.67 14.91 o 3 3 3 120.28 141.02 4.59 o 4 3 3 0.40 3.06 2.25 o -5 4 3 1.45 5.74 3.59 o -4 4 3 88.53 92.74 3.25 o -3 4 3 10.37 22.37 1.53 o -2 4 3 44.94 50.05 1.63 o -1 4 3 0.02 13.91 1.00 o 0 4 3 239.62 232.51 2.68 o 1 4 3 1214.89 1295.69 6.88 o 2 4 3 17.93 26.77 1.24 o 3 4 3 17.96 21.08 2.96 o 4 4 3 0.70 0.43 3.01 o -5 5 3 6.16 6.84 3.59 o -4 5 3 105.96 95.18 3.49 o -3 5 3 232.78 207.65 4.21 o -2 5 3 0.99 3.87 0.76 o -1 5 3 2421.49 2313.56 9.46 o 0 5 3 470.81 485.58 5.45 o 1 5 3 1298.31 1382.98 8.80 o 2 5 3 49.17 67.74 1.86 o 3 5 3 18.20 19.65 2.20 o 4 5 3 131.91 134.23 6.60 o -5 6 3 21.67 22.18 5.26 o -4 6 3 0.28 -0.81 1.24 o -3 6 3 26.59 40.15 2.15 o -2 6 3 133.71 128.06 2.49 o -1 6 3 10.17 13.58 1.05 o 0 6 3 5.96 9.94 0.96 o 1 6 3 424.40 396.38 4.16 o 2 6 3 196.03 213.63 3.35 o 3 6 3 123.71 132.70 4.45 o 4 6 3 0.03 -1.77 1.96 o -4 7 3 132.34 118.69 4.49 o -3 7 3 0.94 0.43 1.00 o -2 7 3 11.33 10.76 1.34 o -1 7 3 1552.17 1689.11 12.05 o 0 7 3 46.65 47.90 1.67 o 1 7 3 2.51 8.80 0.96 o 2 7 3 39.60 45.22 2.20 o 3 7 3 23.60 24.91 2.63 o 4 7 3 153.32 158.66 7.51 o -4 8 3 0.72 4.21 1.86 o -3 8 3 64.83 62.19 2.77 o -2 8 3 1.41 11.23 1.48 o -1 8 3 491.41 484.00 6.26 o 0 8 3 643.21 689.36 6.45 o 1 8 3 205.11 205.98 3.01 o 2 8 3 135.23 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