#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:17 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180851 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018241.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_2018241_Fobs loop_ _publ_author_name 'Sridhar, Balasubramanian' _publ_section_title ; Water-induced pseudo-quadruple hydrogen-bonding motifs in xanthine--inorganic acid complexes ; _journal_coeditor_code DN3164 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o382 _journal_page_last o386 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.248 _cell_angle_beta 80.800 _cell_angle_gamma 75.657 _cell_length_a 5.0416 _cell_length_b 7.4621 _cell_length_c 12.1396 _exptl_crystal_F_000 240.00 _reflns_d_resolution_high 0.7965 _cod_data_source_file dn3164Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AK20m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.77 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 0 0 570.41 532.38 6.25 o 2 0 0 92.89 94.30 1.23 o 3 0 0 412.66 429.57 5.16 o 4 0 0 32.07 31.44 0.88 o 5 0 0 0.24 0.06 0.39 o 6 0 0 0.17 0.19 0.27 o -5 1 0 31.16 31.82 1.09 o -4 1 0 101.20 98.16 2.12 o -3 1 0 3.79 4.54 0.20 o -2 1 0 234.75 238.80 2.92 o -1 1 0 420.41 410.74 4.85 o 0 1 0 202.81 180.07 2.91 o 1 1 0 1325.45 1379.61 16.21 o 2 1 0 205.97 188.23 2.32 o 3 1 0 63.72 56.04 0.96 o 4 1 0 34.87 34.16 0.96 o 5 1 0 22.17 20.40 0.82 o 6 1 0 4.31 3.95 0.58 o -5 2 0 3.31 3.87 0.41 o -4 2 0 0.01 -0.10 0.14 o -3 2 0 13.49 13.31 0.47 o -2 2 0 85.88 86.23 1.18 o -1 2 0 2.15 1.82 0.19 o 0 2 0 486.21 421.63 4.95 o 1 2 0 265.18 309.70 3.64 o 2 2 0 800.97 875.28 12.41 o 3 2 0 6.74 6.20 0.22 o 4 2 0 3.20 3.61 0.22 o 5 2 0 42.34 39.62 1.16 o 6 2 0 38.44 37.71 1.23 o -5 3 0 0.11 0.48 0.27 o -4 3 0 0.76 0.32 0.19 o -3 3 0 96.67 96.26 1.60 o -2 3 0 115.28 111.98 1.56 o -1 3 0 477.22 451.98 5.67 o 0 3 0 0.91 0.38 0.11 o 1 3 0 457.51 537.64 6.35 o 2 3 0 350.23 405.76 4.85 o 3 3 0 5.27 6.06 0.21 o 4 3 0 58.60 60.69 1.13 o 5 3 0 83.79 78.51 2.61 o 6 3 0 54.84 55.98 2.51 o -4 4 0 10.82 11.19 0.60 o -3 4 0 43.72 44.19 0.79 o -2 4 0 1.96 2.33 0.20 o -1 4 0 1.44 1.18 0.10 o 0 4 0 71.48 59.27 0.84 o 1 4 0 760.70 821.08 9.85 o 2 4 0 250.05 315.38 3.84 o 3 4 0 3.58 4.08 0.19 o 4 4 0 37.60 35.01 0.88 o 5 4 0 15.28 16.11 0.97 o 6 4 0 0.04 0.29 0.27 o -4 5 0 1.62 2.32 0.39 o -3 5 0 2.11 2.04 0.27 o -2 5 0 0.00 0.13 0.11 o -1 5 0 15.91 15.09 0.45 o 0 5 0 8.38 7.67 0.37 o 1 5 0 37.96 38.42 0.85 o 2 5 0 97.16 94.88 3.38 o 3 5 0 15.86 16.21 0.39 o 4 5 0 184.20 181.36 2.82 o 5 5 0 0.16 0.13 0.19 o -3 6 0 0.09 0.58 0.39 o -2 6 0 28.23 29.09 0.88 o -1 6 0 5.71 6.09 0.41 o 0 6 0 6.99 6.77 0.41 o 1 6 0 6.09 5.64 0.41 o 2 6 0 6.43 4.10 0.39 o 3 6 0 32.55 26.77 1.39 o 4 6 0 150.67 153.94 2.94 o 5 6 0 16.51 14.70 0.97 o -2 7 0 85.12 89.73 2.22 o -1 7 0 45.94 46.62 1.23 o 0 7 0 0.02 0.10 0.14 o 1 7 0 150.51 143.58 2.80 o 2 7 0 62.16 59.06 1.45 o 3 7 0 0.08 0.29 0.14 o 4 7 0 0.18 0.48 0.14 o -1 8 0 1.83 1.74 0.32 o 0 8 0 9.10 9.31 1.06 o 1 8 0 7.89 6.30 0.41 o 2 8 0 2.58 2.72 0.27 o 3 8 0 7.04 8.25 0.55 o 4 8 0 0.41 1.06 0.27 o 1 9 0 0.11 0.19 0.17 o 2 9 0 4.73 5.42 0.48 o -2 -9 1 0.26 0.32 0.17 o -1 -9 1 3.31 3.88 0.41 o -4 -8 1 0.32 0.58 0.39 o -3 -8 1 19.29 20.53 0.82 o -2 -8 1 17.19 17.31 0.68 o -1 -8 1 0.38 0.58 0.27 o 0 -8 1 3.84 3.77 0.41 o 1 -8 1 5.71 6.00 0.55 o -4 -7 1 0.13 0.77 0.39 o -3 -7 1 69.91 57.21 1.43 o -2 -7 1 0.41 0.29 0.29 o -1 -7 1 26.72 22.72 0.82 o 0 -7 1 37.88 36.65 1.09 o 1 -7 1 234.42 232.83 4.31 o 2 -7 1 35.30 36.08 1.09 o -5 -6 1 2.72 3.48 0.58 o -4 -6 1 1.53 1.38 0.27 o -3 -6 1 291.38 286.91 5.05 o -2 -6 1 10.16 8.53 0.33 o -1 -6 1 1.68 2.02 0.22 o 0 -6 1 4.57 4.16 0.27 o 1 -6 1 38.52 39.60 1.45 o 2 -6 1 5.92 6.00 0.41 o 3 -6 1 5.14 6.19 0.77 o -5 -5 1 0.01 0.00 0.17 o -4 -5 1 42.70 44.96 1.07 o -3 -5 1 33.67 35.13 0.70 o -2 -5 1 325.84 331.92 4.76 o -1 -5 1 88.16 86.77 3.39 o 0 -5 1 222.64 210.71 3.12 o 1 -5 1 46.81 48.46 1.43 o 2 -5 1 48.16 47.81 1.00 o 3 -5 1 4.08 5.14 0.41 o 4 -5 1 3.29 3.48 0.58 o -6 -4 1 3.39 4.18 0.46 o -5 -4 1 4.60 3.97 0.41 o -4 -4 1 62.36 61.48 2.06 o -3 -4 1 86.37 84.89 1.21 o -2 -4 1 66.53 78.50 1.11 o -1 -4 1 786.52 914.88 10.76 o 0 -4 1 123.75 136.22 1.76 o 1 -4 1 0.68 0.19 0.10 o 2 -4 1 34.70 32.94 0.58 o 3 -4 1 84.51 82.93 1.51 o 4 -4 1 0.59 0.48 0.27 o -6 -3 1 49.25 52.12 1.50 o -5 -3 1 79.56 84.29 1.98 o -4 -3 1 91.79 90.60 3.09 o -3 -3 1 17.19 17.69 0.47 o -2 -3 1 285.47 308.21 3.74 o -1 -3 1 347.47 377.17 6.06 o 0 -3 1 330.03 343.94 4.10 o 1 -3 1 2.28 2.59 0.17 o 2 -3 1 502.28 510.68 6.13 o 3 -3 1 1.46 1.86 0.16 o 4 -3 1 3.21 3.05 0.33 o 5 -3 1 0.95 1.01 0.32 o -6 -2 1 2.04 2.04 0.41 o -5 -2 1 8.27 7.56 0.55 o -4 -2 1 0.02 0.29 0.14 o -3 -2 1 87.29 82.61 1.15 o -2 -2 1 181.15 174.68 2.52 o -1 -2 1 351.47 349.32 4.15 o 0 -2 1 251.15 223.60 2.68 o 1 -2 1 1637.19 1641.87 19.09 o 2 -2 1 18.23 18.41 0.35 o 3 -2 1 35.92 33.40 0.92 o 4 -2 1 8.59 9.13 0.45 o 5 -2 1 14.16 12.76 0.68 o -6 -1 1 1.72 1.64 0.41 o -5 -1 1 0.46 0.68 0.27 o -4 -1 1 75.98 69.04 1.57 o -3 -1 1 1.50 2.09 0.22 o -2 -1 1 143.30 157.77 1.95 o -1 -1 1 860.15 891.80 12.78 o 0 -1 1 599.34 638.58 8.65 o 1 -1 1 42.12 46.01 0.60 o 2 -1 1 423.98 395.44 7.64 o 3 -1 1 23.31 20.08 0.41 o 4 -1 1 73.65 72.90 2.14 o 5 -1 1 0.13 0.00 0.17 o -6 0 1 0.14 0.19 0.27 o -5 0 1 24.77 23.89 0.82 o -4 0 1 8.34 6.98 0.41 o -3 0 1 28.97 26.81 0.59 o -2 0 1 46.53 37.96 0.83 o -1 0 1 374.66 373.76 5.17 o 0 0 1 19.99 13.15 0.39 o 1 0 1 455.91 450.96 10.73 o 2 0 1 651.85 666.98 7.87 o 3 0 1 109.22 112.51 1.52 o 4 0 1 0.00 0.00 0.18 o 5 0 1 2.05 1.95 0.27 o 6 0 1 2.95 3.11 0.41 o -5 1 1 0.01 -0.19 0.29 o -4 1 1 17.52 17.79 0.68 o -3 1 1 175.49 176.32 2.24 o -2 1 1 115.81 109.96 1.45 o -1 1 1 6.22 7.35 0.19 o 0 1 1 149.21 148.28 2.00 o 1 1 1 290.67 284.41 3.86 o 2 1 1 271.33 258.17 3.55 o 3 1 1 8.83 9.65 0.25 o 4 1 1 149.85 149.61 2.29 o 5 1 1 5.92 6.02 0.41 o 6 1 1 5.17 6.29 0.55 o -5 2 1 13.19 12.87 1.16 o -4 2 1 1.42 1.51 0.29 o -3 2 1 59.80 52.98 0.82 o -2 2 1 2.10 2.72 0.15 o -1 2 1 283.56 295.04 3.52 o 0 2 1 763.30 734.93 8.61 o 1 2 1 368.20 395.60 4.89 o 2 2 1 13.97 16.77 0.37 o 3 2 1 328.34 352.33 4.27 o 4 2 1 0.54 0.58 0.11 o 5 2 1 7.82 7.07 0.46 o 6 2 1 5.97 6.90 0.55 o -5 3 1 3.34 3.22 0.58 o -4 3 1 0.84 0.87 0.29 o -3 3 1 0.81 1.11 0.18 o -2 3 1 427.52 426.95 5.16 o -1 3 1 29.07 26.70 0.56 o 0 3 1 185.47 174.91 2.17 o 1 3 1 201.99 199.22 2.44 o 2 3 1 188.61 181.55 2.25 o 3 3 1 8.17 7.04 0.25 o 4 3 1 54.96 53.38 1.09 o 5 3 1 5.33 4.48 0.41 o 6 3 1 0.61 0.77 0.27 o -4 4 1 0.43 0.58 0.27 o -3 4 1 60.61 60.14 1.14 o -2 4 1 0.82 0.80 0.12 o -1 4 1 88.95 92.03 1.26 o 0 4 1 160.73 156.58 1.98 o 1 4 1 320.62 335.96 4.61 o 2 4 1 5.94 8.66 0.31 o 3 4 1 263.72 265.27 3.31 o 4 4 1 244.52 252.29 4.40 o 5 4 1 146.45 147.84 8.12 o 6 4 1 0.75 1.46 0.27 o -3 5 1 12.47 13.48 0.68 o -2 5 1 1.86 2.00 0.19 o -1 5 1 26.19 26.25 0.50 o 0 5 1 509.62 508.35 12.62 o 1 5 1 2.81 4.99 0.19 o 2 5 1 54.85 52.20 0.79 o 3 5 1 174.29 167.32 2.36 o 4 5 1 3.01 3.07 0.23 o 5 5 1 3.52 3.67 0.58 o -3 6 1 13.01 15.28 0.97 o -2 6 1 4.37 4.67 0.41 o -1 6 1 47.80 47.13 1.16 o 0 6 1 21.86 20.23 0.68 o 1 6 1 188.82 186.06 3.41 o 2 6 1 17.05 17.42 0.45 o 3 6 1 42.97 44.70 0.89 o 4 6 1 0.07 0.10 0.14 o -2 7 1 18.91 21.28 0.82 o -1 7 1 0.95 1.13 0.48 o 0 7 1 1.63 1.65 0.27 o 1 7 1 1.17 0.77 0.29 o 2 7 1 303.72 288.31 5.19 o 3 7 1 0.05 0.48 0.14 o 4 7 1 6.17 7.16 0.58 o -1 8 1 20.58 20.34 0.82 o 0 8 1 11.31 9.77 0.55 o 1 8 1 1.54 0.52 0.19 o 2 8 1 41.51 36.18 1.09 o 3 8 1 0.01 0.19 0.19 o 4 8 1 3.10 3.48 0.58 o 0 9 1 0.01 0.29 0.27 o 1 9 1 7.75 8.42 0.55 o 2 9 1 14.59 15.97 0.68 o 3 9 1 1.16 1.65 0.27 o -3 -8 2 9.95 11.23 0.55 o -2 -8 2 1.18 1.76 0.27 o -1 -8 2 0.33 0.29 0.27 o 0 -8 2 35.03 36.18 1.09 o 1 -8 2 13.63 14.41 1.16 o -4 -7 2 9.13 11.80 0.77 o -3 -7 2 4.49 4.64 0.58 o -2 -7 2 7.15 5.32 0.41 o -1 -7 2 11.53 10.44 0.55 o 0 -7 2 0.14 0.10 0.14 o 1 -7 2 14.59 14.43 1.26 o 2 -7 2 1.07 1.46 0.27 o -5 -6 2 0.41 0.58 0.39 o -4 -6 2 0.14 0.52 0.19 o -3 -6 2 65.71 64.28 1.19 o -2 -6 2 228.41 216.27 3.96 o -1 -6 2 2.17 1.78 0.22 o 0 -6 2 90.43 93.27 1.64 o 1 -6 2 279.74 285.34 4.31 o 2 -6 2 4.20 5.49 0.33 o 3 -6 2 0.14 0.00 0.39 o -5 -5 2 49.78 54.09 1.43 o -4 -5 2 27.66 26.11 0.87 o -3 -5 2 0.10 0.10 0.10 o -2 -5 2 5.88 5.67 0.28 o -1 -5 2 7.85 9.99 0.33 o 0 -5 2 8.27 8.38 0.33 o 1 -5 2 59.00 56.96 1.21 o 2 -5 2 0.15 0.00 0.13 o 3 -5 2 1.34 2.26 0.29 o 4 -5 2 0.01 0.39 0.27 o -5 -4 2 78.57 81.81 2.22 o -4 -4 2 5.72 6.32 0.33 o -3 -4 2 68.30 66.45 0.99 o -2 -4 2 22.82 24.01 0.43 o -1 -4 2 24.88 22.88 0.43 o 0 -4 2 60.53 56.86 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0.35 0.54 0.15 o 4 -1 2 10.03 9.66 0.36 o 5 -1 2 13.13 13.65 0.68 o -5 0 2 7.31 6.80 0.46 o -4 0 2 1.81 1.84 0.27 o -3 0 2 13.78 12.51 0.31 o -2 0 2 226.56 229.86 2.79 o -1 0 2 633.21 632.08 8.74 o 0 0 2 221.04 193.09 2.68 o 1 0 2 1086.82 1190.04 15.93 o 2 0 2 21.53 27.19 0.48 o 3 0 2 551.76 580.47 7.98 o 4 0 2 103.44 109.61 1.78 o 5 0 2 11.27 9.57 0.55 o 6 0 2 3.97 4.65 0.55 o -5 1 2 17.60 15.54 1.55 o -4 1 2 64.00 62.50 1.50 o -3 1 2 16.38 16.15 0.55 o -2 1 2 227.20 235.18 2.89 o -1 1 2 23952.85 18257.15 525.74 o 0 1 2 597.10 574.10 7.62 o 1 1 2 125.31 132.50 1.86 o 2 1 2 1410.24 1515.61 20.34 o 3 1 2 33.42 39.05 0.74 o 4 1 2 0.25 0.52 0.11 o 5 1 2 3.12 3.10 0.32 o 6 1 2 0.53 0.58 0.27 o -5 2 2 13.28 12.69 0.68 o -4 2 2 0.21 0.32 0.17 o -3 2 2 35.44 33.94 0.84 o -2 2 2 143.65 148.01 1.90 o -1 2 2 0.02 0.24 0.10 o 0 2 2 1443.19 1475.43 17.24 o 1 2 2 718.11 700.85 8.20 o 2 2 2 363.95 386.86 4.61 o 3 2 2 166.17 171.50 2.56 o 4 2 2 65.90 61.39 1.39 o 5 2 2 15.27 14.66 0.60 o 6 2 2 6.64 8.13 0.55 o -5 3 2 0.01 0.13 0.19 o -4 3 2 0.47 0.45 0.17 o -3 3 2 17.18 16.19 0.51 o -2 3 2 4.64 4.88 0.21 o -1 3 2 80.33 67.93 0.94 o 0 3 2 56.70 63.98 0.87 o 1 3 2 610.17 685.92 10.80 o 2 3 2 8.10 9.06 0.20 o 3 3 2 2.16 2.87 0.17 o 4 3 2 85.31 86.69 2.02 o 5 3 2 114.00 110.75 2.39 o 6 3 2 3.01 2.51 0.41 o -4 4 2 23.23 23.00 1.06 o -3 4 2 14.23 13.22 0.45 o -2 4 2 74.30 74.68 1.85 o -1 4 2 0.66 0.69 0.10 o 0 4 2 231.53 249.96 3.65 o 1 4 2 339.25 390.31 4.69 o 2 4 2 5.78 6.80 0.22 o 3 4 2 69.60 70.20 1.01 o 4 4 2 205.39 210.25 3.15 o 5 4 2 128.83 122.48 2.66 o 6 4 2 3.61 3.39 0.41 o -4 5 2 8.97 7.35 0.77 o -3 5 2 5.19 5.42 0.41 o -2 5 2 0.29 0.39 0.11 o -1 5 2 9.26 7.33 0.40 o 0 5 2 334.90 332.19 4.89 o 1 5 2 202.31 230.56 3.31 o 2 5 2 0.01 0.13 0.12 o 3 5 2 85.92 81.30 1.16 o 4 5 2 44.58 43.99 0.89 o 5 5 2 1.89 1.65 0.27 o 6 5 2 0.36 0.58 0.27 o -3 6 2 0.19 0.19 0.39 o -2 6 2 3.45 3.42 0.32 o -1 6 2 2.25 2.42 0.27 o 0 6 2 16.79 16.59 0.45 o 1 6 2 51.87 51.03 0.96 o 2 6 2 8.76 8.40 0.57 o 3 6 2 200.99 194.59 2.94 o 4 6 2 1.99 1.16 0.27 o 5 6 2 25.74 26.69 1.35 o -2 7 2 3.92 3.49 0.41 o -1 7 2 3.63 3.71 0.68 o 0 7 2 6.50 6.77 0.41 o 1 7 2 14.67 13.44 0.55 o 2 7 2 26.95 22.12 0.74 o 3 7 2 201.83 200.61 3.76 o 4 7 2 38.78 34.62 1.35 o 5 7 2 27.04 35.97 1.55 o -1 8 2 0.75 0.77 0.39 o 0 8 2 49.12 48.54 1.29 o 1 8 2 40.88 36.37 1.09 o 2 8 2 1.43 0.97 0.27 o 3 8 2 2.48 3.29 0.41 o 4 8 2 0.05 0.39 0.19 o 0 9 2 2.58 3.20 0.58 o 1 9 2 1.08 1.74 0.27 o 2 9 2 2.23 2.91 0.41 o 3 9 2 0.08 0.39 0.29 o -3 -8 3 0.39 1.46 0.27 o -2 -8 3 4.39 4.60 0.48 o -1 -8 3 14.62 16.25 0.68 o 0 -8 3 3.68 4.27 0.68 o 1 -8 3 7.63 9.40 0.55 o -4 -7 3 13.15 14.31 0.97 o -3 -7 3 17.17 17.34 0.68 o -2 -7 3 1.07 0.39 0.29 o -1 -7 3 4.23 4.46 0.41 o 0 -7 3 20.58 19.53 0.74 o 1 -7 3 37.94 39.00 1.09 o 2 -7 3 9.95 10.65 1.06 o -5 -6 3 0.00 0.39 0.39 o -4 -6 3 58.34 50.96 1.37 o -3 -6 3 0.12 0.26 0.11 o -2 -6 3 37.48 32.07 0.74 o -1 -6 3 53.50 54.22 1.29 o 0 -6 3 541.37 525.64 7.56 o 1 -6 3 58.52 54.93 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