#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/15/2011590.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_2011590_Fobs loop_ _publ_author_name 'Okabe, Nobuo' 'Tsujita, Michihiro' _publ_section_title ; catena-Poly[[diaqualithium(I)]-\m-[9H-purine-2,6(1H,3H)-dionato-O^2^:N^7^]] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1418 _journal_page_last 1419 _journal_volume 56 _journal_year 2000 _space_group_IT_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 102.237 _cell_angle_beta 93.676 _cell_angle_gamma 104.154 _cell_length_a 5.4017 _cell_length_b 8.3903 _cell_length_c 4.6325 _exptl_crystal_F_000 100.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file bk1536IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' BK1536 redone by GF' _shelx_refln_list_code 4 _shelx_f_calc_maximum 51.31 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz '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 0 259.17 255.75 15.51 o 2 0 0 255.51 265.25 16.11 o 3 0 0 44.95 47.97 3.12 o 4 0 0 22.01 23.19 2.53 o 5 0 0 37.50 38.96 2.79 o 6 0 0 15.99 14.68 1.89 o -6 1 0 43.07 41.12 3.04 o -5 1 0 6.09 6.22 0.61 o -4 1 0 11.13 11.34 0.93 o -3 1 0 16.34 15.51 1.24 o -2 1 0 275.42 256.07 15.59 o -1 1 0 92.61 90.41 5.52 o 0 1 0 139.80 133.35 8.10 o 1 1 0 241.69 212.00 13.03 o 2 1 0 247.22 241.64 14.74 o 3 1 0 32.95 33.57 2.29 o 4 1 0 102.09 102.49 6.49 o 5 1 0 9.74 9.91 0.86 o 6 1 0 12.78 13.53 1.15 o -6 2 0 21.30 23.14 2.00 o -5 2 0 24.49 26.74 2.09 o -4 2 0 40.72 44.31 2.98 o -3 2 0 255.76 255.71 15.59 o -2 2 0 139.01 144.00 8.80 o -1 2 0 154.34 143.60 8.79 o 0 2 0 161.62 161.03 9.81 o 1 2 0 137.82 138.46 8.48 o 2 2 0 28.53 27.89 1.93 o 3 2 0 121.11 125.89 7.80 o 4 2 0 3.08 2.17 0.62 o 5 2 0 2.92 2.71 0.69 o 6 2 0 7.75 7.40 0.77 o -7 3 0 8.11 7.33 1.34 o -6 3 0 4.17 4.33 0.59 o -5 3 0 5.51 4.99 0.57 o -4 3 0 20.08 22.29 1.76 o -3 3 0 70.00 74.75 4.68 o -2 3 0 33.51 35.73 2.34 o -1 3 0 150.68 164.34 9.98 o 0 3 0 66.79 69.07 4.28 o 1 3 0 122.82 122.08 7.51 o 2 3 0 59.09 55.95 3.63 o 3 3 0 3.52 3.02 0.82 o 4 3 0 0.08 0.95 0.72 o 5 3 0 0.69 0.47 0.92 o -6 4 0 11.75 12.08 1.10 o -5 4 0 6.79 6.38 0.76 o -4 4 0 19.50 19.59 1.64 o -3 4 0 160.34 164.20 10.11 o -2 4 0 52.34 49.46 3.19 o -1 4 0 288.15 308.70 18.68 o 0 4 0 144.00 163.18 9.91 o 1 4 0 122.63 124.20 7.67 o 2 4 0 10.39 12.00 1.37 o 3 4 0 13.99 13.73 1.18 o 4 4 0 1.80 2.23 0.49 o 5 4 0 26.00 26.52 2.34 o -6 5 0 23.49 23.76 1.82 o -5 5 0 8.90 9.06 0.82 o -4 5 0 6.18 6.23 0.58 o -3 5 0 2.01 2.03 0.50 o -2 5 0 18.10 22.03 1.63 o -1 5 0 66.05 67.69 4.28 o 0 5 0 228.59 243.25 14.80 o 1 5 0 18.77 16.36 1.45 o 2 5 0 18.81 18.34 1.79 o 3 5 0 113.32 111.63 7.13 o 4 5 0 7.21 6.65 0.76 o 5 5 0 6.15 5.75 0.76 o -6 6 0 0.75 0.46 1.13 o -5 6 0 9.81 9.30 0.82 o -4 6 0 38.35 37.90 2.71 o -3 6 0 170.04 164.89 10.26 o -2 6 0 58.23 58.71 3.82 o -1 6 0 4.32 4.40 0.46 o 0 6 0 83.10 78.94 5.07 o 1 6 0 20.91 18.98 1.51 o 2 6 0 100.40 100.30 6.43 o 3 6 0 37.48 38.87 2.89 o 4 6 0 14.85 16.65 1.72 o -6 7 0 0.06 1.09 0.95 o -5 7 0 12.52 13.31 1.98 o -4 7 0 56.80 51.76 3.62 o -3 7 0 108.43 108.35 6.89 o -2 7 0 22.57 22.93 1.82 o -1 7 0 35.90 34.33 2.46 o 0 7 0 19.67 17.19 1.36 o 1 7 0 0.31 0.52 0.91 o 2 7 0 8.49 9.24 0.81 o 3 7 0 0.31 -1.28 1.28 o -5 8 0 24.26 24.60 2.83 o -4 8 0 2.50 3.25 0.52 o -3 8 0 0.24 0.96 0.89 o -2 8 0 1.35 0.98 0.58 o -1 8 0 56.38 51.36 3.57 o 0 8 0 37.85 33.74 2.58 o 1 8 0 16.81 17.90 1.83 o 2 8 0 0.40 1.05 1.17 o 3 8 0 7.82 6.89 0.79 o -5 9 0 0.09 1.29 1.15 o -4 9 0 2.24 2.08 0.69 o -3 9 0 24.36 26.21 2.17 o -2 9 0 1.28 1.73 0.64 o -1 9 0 23.30 23.44 2.05 o 0 9 0 3.31 2.18 0.66 o 1 9 0 6.29 7.16 0.87 o 2 9 0 3.91 1.74 1.53 o -4 10 0 0.69 -0.09 1.23 o -3 10 0 9.07 9.22 0.83 o -2 10 0 1.75 1.22 0.73 o -1 10 0 1.24 0.73 1.94 o 0 10 0 0.15 -0.91 1.31 o -1 -10 1 2.75 2.36 0.89 o 0 -10 1 0.06 0.21 1.65 o 1 -10 1 0.80 -1.79 1.81 o 2 -10 1 7.60 7.36 1.01 o 3 -10 1 1.05 1.92 1.44 o 4 -10 1 5.27 6.11 1.00 o -2 -9 1 7.36 8.50 1.12 o -1 -9 1 5.87 5.92 0.92 o 0 -9 1 4.02 3.50 0.83 o 1 -9 1 9.42 8.90 1.14 o 2 -9 1 0.54 -1.16 1.50 o 3 -9 1 1.44 -1.70 1.70 o 4 -9 1 8.03 8.05 1.03 o 5 -9 1 0.06 0.56 1.53 o -3 -8 1 14.72 17.55 2.10 o -2 -8 1 12.40 14.88 1.76 o -1 -8 1 13.11 11.64 1.44 o 0 -8 1 43.19 42.32 4.28 o 1 -8 1 39.07 37.32 3.75 o 2 -8 1 72.73 75.78 7.01 o 3 -8 1 14.60 13.88 1.75 o 4 -8 1 2.52 1.51 1.54 o 5 -8 1 6.78 5.34 0.92 o -4 -7 1 10.37 11.48 1.48 o -3 -7 1 1.20 1.16 1.54 o -2 -7 1 0.32 2.06 0.65 o -1 -7 1 51.48 50.12 4.89 o 0 -7 1 36.61 34.98 3.48 o 1 -7 1 48.63 46.47 4.51 o 2 -7 1 6.65 7.13 0.91 o 3 -7 1 9.88 8.69 1.15 o 4 -7 1 141.87 138.26 12.33 o 5 -7 1 34.93 31.33 3.58 o 6 -7 1 12.08 12.78 1.64 o -4 -6 1 2.54 0.30 2.09 o -3 -6 1 27.67 30.53 3.26 o -2 -6 1 174.67 179.61 15.76 o -1 -6 1 44.14 43.64 4.26 o 0 -6 1 37.11 34.58 3.43 o 1 -6 1 28.90 25.77 2.82 o 2 -6 1 29.83 30.07 3.04 o 3 -6 1 10.16 9.35 1.19 o 4 -6 1 20.78 23.84 2.69 o 5 -6 1 20.66 22.52 2.71 o 6 -6 1 1.98 1.75 1.70 o -5 -5 1 1.43 0.06 1.81 o -4 -5 1 37.51 33.43 3.70 o -3 -5 1 8.83 8.57 1.10 o -2 -5 1 122.59 120.31 10.69 o -1 -5 1 30.71 28.20 2.93 o 0 -5 1 34.97 38.07 3.58 o 1 -5 1 243.65 254.79 21.92 o 2 -5 1 152.53 158.58 13.79 o 3 -5 1 5.93 6.50 0.85 o 4 -5 1 25.71 23.87 2.71 o 5 -5 1 2.18 1.85 1.49 o 6 -5 1 0.92 1.26 0.93 o -5 -4 1 20.42 23.93 2.98 o -4 -4 1 30.42 34.35 3.55 o -3 -4 1 23.77 23.29 2.66 o -2 -4 1 8.06 9.00 1.18 o -1 -4 1 34.78 39.99 3.72 o 0 -4 1 54.73 60.50 5.37 o 1 -4 1 86.35 93.49 8.17 o 2 -4 1 30.29 32.82 3.12 o 3 -4 1 6.89 6.66 0.83 o 4 -4 1 22.18 22.66 2.64 o 5 -4 1 1.17 1.86 1.33 o 6 -4 1 2.59 1.68 1.68 o -6 -3 1 5.23 5.60 0.96 o -5 -3 1 18.23 20.73 2.28 o -4 -3 1 5.91 5.39 0.84 o -3 -3 1 49.44 47.31 4.52 o -2 -3 1 57.54 62.03 5.59 o -1 -3 1 167.95 175.64 15.16 o 0 -3 1 316.82 319.40 27.49 o 1 -3 1 187.14 187.76 16.21 o 2 -3 1 134.17 142.20 12.30 o 3 -3 1 14.33 13.97 1.77 o 4 -3 1 22.90 20.42 2.40 o 5 -3 1 29.86 28.46 3.27 o 6 -3 1 0.66 -1.13 1.74 o -6 -2 1 9.42 9.43 1.20 o -5 -2 1 28.69 31.13 3.25 o -4 -2 1 4.32 4.24 0.74 o -3 -2 1 79.16 84.99 7.58 o -2 -2 1 206.00 210.56 18.14 o -1 -2 1 333.43 323.95 27.87 o 0 -2 1 65.57 65.47 5.72 o 1 -2 1 134.26 124.58 10.86 o 2 -2 1 8.86 9.65 1.05 o 3 -2 1 142.15 143.47 12.50 o 4 -2 1 95.71 97.27 8.70 o 5 -2 1 0.38 -1.40 1.51 o 6 -2 1 5.74 2.85 1.97 o -6 -1 1 4.80 4.93 0.93 o -5 -1 1 14.07 14.32 1.75 o -4 -1 1 3.39 3.42 0.69 o -3 -1 1 53.76 59.26 5.37 o -2 -1 1 110.55 120.43 10.39 o -1 -1 1 175.93 174.62 15.09 o 0 -1 1 130.28 117.48 10.19 o 1 -1 1 1864.15 1710.65 147.68 o 2 -1 1 76.21 83.57 7.27 o 3 -1 1 3.58 3.89 0.59 o 4 -1 1 17.77 17.93 2.18 o 5 -1 1 2.18 1.34 0.71 o 6 -1 1 20.03 19.59 2.25 o -6 0 1 34.94 38.32 4.05 o -5 0 1 64.71 64.44 6.11 o -4 0 1 125.14 126.18 11.14 o -3 0 1 30.94 32.78 3.14 o -2 0 1 111.14 122.64 10.56 o -1 0 1 90.45 95.95 8.31 o 0 0 1 444.22 440.64 37.74 o 1 0 1 2633.18 2371.53 204.77 o 2 0 1 166.65 170.41 14.72 o 3 0 1 41.63 41.72 3.93 o 4 0 1 2.48 1.18 1.57 o 5 0 1 0.91 1.74 1.60 o 6 0 1 2.39 -0.31 2.01 o -6 1 1 13.90 16.59 1.92 o -5 1 1 107.86 102.73 9.35 o -4 1 1 26.58 26.90 2.81 o -3 1 1 31.15 28.69 2.81 o -2 1 1 337.39 345.14 29.61 o -1 1 1 764.69 704.92 60.70 o 0 1 1 1.23 0.43 0.63 o 1 1 1 7.58 6.97 0.86 o 2 1 1 12.41 11.96 1.48 o 3 1 1 67.41 66.64 6.10 o 4 1 1 37.70 39.58 3.96 o 5 1 1 18.96 20.18 2.61 o 6 1 1 0.28 -1.56 2.00 o -6 2 1 20.85 23.59 2.86 o -5 2 1 16.63 17.27 2.27 o -4 2 1 12.62 15.76 1.87 o -3 2 1 256.21 273.46 23.51 o -2 2 1 97.35 113.05 9.73 o -1 2 1 134.51 136.69 11.81 o 0 2 1 323.14 316.47 27.21 o 1 2 1 183.31 182.51 15.78 o 2 2 1 90.97 94.53 8.36 o 3 2 1 16.19 16.72 1.79 o 4 2 1 17.94 18.56 2.05 o 5 2 1 2.92 2.14 1.75 o -6 3 1 7.16 7.29 1.01 o -5 3 1 16.03 14.94 1.83 o -4 3 1 32.00 31.91 3.28 o -3 3 1 24.79 25.70 2.61 o -2 3 1 169.63 184.71 15.90 o -1 3 1 89.21 92.81 8.11 o 0 3 1 22.36 21.30 2.17 o 1 3 1 33.61 33.76 3.19 o 2 3 1 14.82 14.65 1.86 o 3 3 1 11.09 11.59 1.36 o 4 3 1 0.94 1.74 1.45 o 5 3 1 4.49 5.64 0.93 o -6 4 1 1.81 1.25 0.73 o -5 4 1 44.74 39.97 4.08 o -4 4 1 0.56 0.99 1.39 o -3 4 1 5.88 5.16 0.70 o -2 4 1 91.65 101.37 8.87 o -1 4 1 2.22 4.19 0.54 o 0 4 1 128.80 138.58 12.03 o 1 4 1 243.44 250.58 21.62 o 2 4 1 9.73 9.96 1.23 o 3 4 1 9.49 8.84 1.12 o 4 4 1 19.58 19.36 2.25 o 5 4 1 1.27 0.65 1.34 o -6 5 1 29.76 28.01 3.47 o -5 5 1 17.68 18.92 2.10 o -4 5 1 15.88 14.26 1.71 o -3 5 1 15.49 16.84 2.06 o -2 5 1 14.34 14.93 1.83 o -1 5 1 0.71 0.97 1.14 o 0 5 1 16.38 16.21 1.95 o 1 5 1 10.56 13.23 1.55 o 2 5 1 6.13 5.37 0.83 o 3 5 1 10.90 10.42 1.30 o 4 5 1 42.32 43.23 4.59 o -6 6 1 11.80 13.69 1.64 o -5 6 1 0.11 1.79 1.33 o -4 6 1 53.13 50.44 4.93 o -3 6 1 55.83 53.37 5.10 o -2 6 1 346.74 335.49 29.10 o -1 6 1 43.50 40.92 4.08 o 0 6 1 0.64 0.95 0.60 o 1 6 1 35.00 38.47 3.77 o 2 6 1 19.58 19.64 2.52 o 3 6 1 33.08 34.54 3.84 o 4 6 1 5.94 6.51 1.13 o -6 7 1 2.84 2.71 1.88 o -5 7 1 2.10 2.06 1.67 o -4 7 1 1.91 1.81 0.68 o -3 7 1 53.02 52.20 5.02 o -2 7 1 14.17 13.75 1.69 o -1 7 1 23.33 24.89 2.76 o 0 7 1 68.56 69.38 6.52 o 1 7 1 14.49 13.26 1.54 o 2 7 1 11.04 12.09 1.56 o 3 7 1 6.21 7.42 1.08 o -5 8 1 10.04 10.59 1.31 o -4 8 1 20.71 24.29 2.90 o -3 8 1 2.35 0.17 1.76 o -2 8 1 13.51 13.92 1.71 o -1 8 1 5.72 4.84 0.82 o 0 8 1 1.75 2.59 0.72 o 1 8 1 22.23 23.02 2.84 o 2 8 1 0.89 0.56 2.02 o -4 9 1 0.77 -0.82 1.88 o -3 9 1 1.95 1.48 1.68 o -2 9 1 8.72 9.34 1.14 o -1 9 1 1.25 0.16 1.77 o 0 9 1 7.33 7.32 1.08 o 1 9 1 0.00 1.40 1.86 o -2 10 1 9.70 9.86 1.30 o -1 10 1 1.84 1.01 1.39 o -1 -10 2 10.40 11.10 1.36 o 0 -10 2 8.85 11.49 1.46 o 1 -10 2 7.46 6.55 1.02 o 2 -10 2 0.92 -0.62 1.70 o 3 -10 2 12.11 15.32 1.81 o -2 -9 2 0.41 0.08 1.79 o -1 -9 2 13.26 14.07 1.63 o 0 -9 2 1.29 1.51 1.57 o 1 -9 2 8.37 7.62 1.03 o 2 -9 2 10.46 10.52 1.33 o 3 -9 2 16.14 16.43 1.98 o 4 -9 2 0.48 -0.35 1.56 o -3 -8 2 2.00 -1.42 1.97 o -2 -8 2 24.62 21.83 2.85 o -1 -8 2 9.27 10.38 1.30 o 0 -8 2 3.06 3.19 0.68 o 1 -8 2 4.42 4.93 0.79 o 2 -8 2 35.88 33.99 3.68 o 3 -8 2 23.40 22.97 2.87 o 4 -8 2 14.64 14.59 1.68 o 5 -8 2 14.26 15.13 1.93 o -4 -7 2 0.35 1.36 1.32 o -3 -7 2 9.83 13.42 1.57 o -2 -7 2 8.47 7.22 0.98 o -1 -7 2 27.31 28.93 3.23 o 0 -7 2 101.85 96.67 8.74 o 1 -7 2 24.65 20.19 2.52 o 2 -7 2 27.12 27.06 2.99 o 3 -7 2 2.79 0.70 1.60 o 4 -7 2 6.93 7.47 0.97 o 5 -7 2 41.33 48.16 4.76 o -4 -6 2 4.31 2.36 1.95 o -3 -6 2 27.57 26.14 3.15 o -2 -6 2 17.98 18.53 2.28 o -1 -6 2 274.79 277.04 24.05 o 0 -6 2 5.05 5.00 0.73 o 1 -6 2 35.12 33.34 3.36 o 2 -6 2 31.29 32.15 3.31 o 3 -6 2 10.56 10.27 1.25 o 4 -6 2 0.07 1.44 1.30 o 5 -6 2 4.60 5.02 0.85 o 6 -6 2 2.78 2.00 1.82 o -5 -5 2 4.06 4.85 0.92 o -4 -5 2 17.99 17.77 2.20 o -3 -5 2 84.67 79.77 7.39 o -2 -5 2 3.67 3.23 0.69 o -1 -5 2 41.05 41.30 4.03 o 0 -5 2 22.47 24.05 2.57 o 1 -5 2 143.89 144.25 12.63 o 2 -5 2 50.02 53.75 5.00 o 3 -5 2 79.68 85.80 7.72 o 4 -5 2 2.21 1.47 0.70 o 5 -5 2 18.36 18.83 2.47 o 6 -5 2 1.20 -1.47 1.99 o -5 -4 2 3.32 3.75 0.83 o -4 -4 2 9.59 8.41 1.07 o -3 -4 2 19.02 19.54 2.37 o -2 -4 2 0.03 0.86 1.18 o -1 -4 2 34.90 36.80 3.50 o 0 -4 2 63.61 63.67 5.73 o 1 -4 2 70.86 68.39 6.15 o 2 -4 2 44.54 44.87 4.21 o 3 -4 2 8.08 8.56 1.02 o 4 -4 2 2.93 1.43 1.60 o 5 -4 2 4.58 2.25 1.89 o 6 -4 2 2.13 2.03 1.73 o -5 -3 2 11.80 11.16 1.45 o -4 -3 2 36.71 34.82 3.59 o -3 -3 2 6.11 6.35 0.83 o -2 -3 2 39.04 34.44 3.39 o -1 -3 2 92.39 96.12 8.45 o 0 -3 2 7.93 9.28 1.07 o 1 -3 2 15.70 15.58 1.73 o 2 -3 2 17.01 16.24 1.88 o 3 -3 2 4.01 4.27 0.70 o 4 -3 2 2.65 2.89 0.71 o 5 -3 2 28.43 25.43 3.08 o 6 -3 2 5.38 5.22 0.95 o -6 -2 2 12.31 11.35 1.45 o -5 -2 2 22.03 23.40 2.75 o -4 -2 2 79.74 76.95 7.07 o -3 -2 2 27.94 26.90 2.76 o -2 -2 2 298.15 306.04 26.36 o -1 -2 2 127.87 142.05 12.22 o 0 -2 2 216.04 215.36 18.59 o 1 -2 2 5.28 4.37 0.58 o 2 -2 2 2.33 2.09 0.49 o 3 -2 2 0.51 -1.17 1.35 o 4 -2 2 19.23 18.15 1.98 o 5 -2 2 2.21 1.33 1.75 o 6 -2 2 0.49 1.54 1.69 o -6 -1 2 8.26 8.05 1.11 o -5 -1 2 5.50 4.42 0.82 o -4 -1 2 8.61 8.11 1.03 o -3 -1 2 56.01 56.36 5.16 o -2 -1 2 47.59 45.55 4.20 o -1 -1 2 197.49 205.68 17.71 o 0 -1 2 238.09 240.52 20.74 o 1 -1 2 38.84 40.85 3.77 o 2 -1 2 959.57 953.26 81.72 o 3 -1 2 37.89 39.97 3.90 o 4 -1 2 6.81 6.20 0.91 o 5 -1 2 1.83 0.16 1.74 o 6 -1 2 1.95 -0.10 1.98 o -6 0 2 8.38 7.33 1.08 o -5 0 2 38.34 36.62 3.86 o -4 0 2 195.50 190.08 16.67 o -3 0 2 77.16 75.77 6.81 o -2 0 2 51.43 53.56 4.85 o -1 0 2 60.08 56.36 5.05 o 0 0 2 97.85 95.96 8.37 o 1 0 2 141.22 151.59 13.07 o 2 0 2 104.88 100.50 8.92 o 3 0 2 59.67 60.07 5.60 o 4 0 2 11.69 12.14 1.44 o 5 0 2 1.55 2.05 1.56 o 6 0 2 4.45 5.29 1.01 o -6 1 2 4.63 5.06 0.86 o -5 1 2 40.39 39.69 4.03 o -4 1 2 97.43 95.42 8.60 o -3 1 2 49.71 50.12 4.62 o -2 1 2 62.22 72.18 6.36 o -1 1 2 175.99 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