#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:48:25 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180804 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/35/2013556.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_2013556_Fobs loop_ _publ_author_name 'Dale, Sophie H.' 'Elsegood, Mark R. J.' _publ_section_title ; Poly[sodium(I)-\m~6~-hydrogen benzene-1,4-dicarboxylato] ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m475 _journal_page_last m477 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.271 _cell_angle_beta 91.970 _cell_angle_gamma 105.776 _cell_length_a 3.6204 _cell_length_b 5.7446 _cell_length_c 8.7750 _exptl_crystal_F_000 96.00 _reflns_d_resolution_high 0.7367 _cod_data_source_file bm1544Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shd21 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 46.62 _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 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o -3 5 0 18.72 18.59 0.57 o -2 5 0 27.82 27.97 0.45 o -1 5 0 43.21 42.01 0.59 o 0 5 0 66.41 65.71 0.85 o 1 5 0 7.51 7.38 0.24 o 2 5 0 0.00 0.02 0.11 o -3 6 0 9.20 9.10 0.42 o -2 6 0 19.53 19.60 0.40 o -1 6 0 13.45 12.73 0.32 o 0 6 0 0.06 0.23 0.15 o 1 6 0 9.59 9.44 0.30 o -2 7 0 13.08 13.68 0.36 o -1 7 0 2.69 2.31 0.19 o 0 7 0 41.52 47.34 0.77 o 0 -7 1 0.55 0.65 0.16 o 1 -7 1 24.58 26.75 0.52 o 2 -7 1 18.83 17.25 0.61 o -1 -6 1 0.04 -0.12 0.12 o 0 -6 1 10.73 11.18 0.30 o 1 -6 1 4.71 4.91 0.20 o 2 -6 1 0.02 0.02 0.12 o 3 -6 1 3.80 3.18 0.27 o -2 -5 1 9.90 9.99 0.59 o -1 -5 1 66.68 67.72 0.90 o 0 -5 1 163.13 163.94 1.78 o 1 -5 1 22.24 21.81 0.97 o 2 -5 1 5.37 4.72 0.18 o 3 -5 1 60.54 63.91 1.30 o 4 -5 1 1.24 1.51 0.23 o -3 -4 1 0.00 -0.05 0.19 o -2 -4 1 6.93 6.56 0.22 o -1 -4 1 394.63 405.13 4.02 o 0 -4 1 63.53 62.38 0.76 o 1 -4 1 100.59 96.95 1.08 o 2 -4 1 1.70 2.10 0.09 o 3 -4 1 2.68 3.25 0.60 o 4 -4 1 0.48 0.73 0.14 o -3 -3 1 10.56 11.01 0.46 o -2 -3 1 1.49 1.72 0.31 o -1 -3 1 0.17 0.36 0.08 o 0 -3 1 2.85 4.53 0.23 o 1 -3 1 84.72 83.46 0.71 o 2 -3 1 21.85 20.98 0.35 o 3 -3 1 45.03 44.95 0.78 o 4 -3 1 25.11 26.12 0.50 o -4 -2 1 1.04 0.98 0.25 o -3 -2 1 9.97 9.54 0.28 o -2 -2 1 45.14 47.10 0.48 o -1 -2 1 156.99 158.28 1.28 o 0 -2 1 472.53 474.30 5.85 o 1 -2 1 173.75 173.52 1.38 o 2 -2 1 62.80 59.43 0.71 o 3 -2 1 11.54 11.23 0.43 o 4 -2 1 11.19 11.71 0.32 o -4 -1 1 5.49 5.24 0.22 o -3 -1 1 81.30 83.51 1.01 o -2 -1 1 2.66 4.99 0.11 o -1 -1 1 16.31 12.27 0.15 o 0 -1 1 377.20 365.61 3.57 o 1 -1 1 1770.63 1835.89 17.32 o 2 -1 1 365.31 393.51 3.84 o 3 -1 1 17.73 16.95 0.34 o 4 -1 1 0.42 0.43 0.12 o -4 0 1 0.02 -0.09 0.09 o -3 0 1 10.99 10.98 0.32 o -2 0 1 182.40 188.28 1.65 o -1 0 1 0.96 1.13 0.06 o 0 0 1 50.00 51.64 0.60 o 1 0 1 2173.17 2284.98 21.53 o 2 0 1 1.61 3.29 0.20 o 3 0 1 86.70 86.75 1.05 o 4 0 1 0.00 -0.01 0.12 o -4 1 1 18.89 19.88 0.42 o -3 1 1 16.88 16.35 0.32 o -2 1 1 323.49 325.12 2.76 o -1 1 1 100.16 97.44 0.99 o 0 1 1 6.06 5.16 0.15 o 1 1 1 43.13 44.34 0.51 o 2 1 1 12.67 11.61 0.17 o 3 1 1 0.55 0.42 0.10 o 4 1 1 2.32 2.13 0.36 o -4 2 1 30.62 30.68 0.54 o -3 2 1 0.06 -0.01 0.07 o -2 2 1 21.49 21.75 0.25 o -1 2 1 13.15 11.68 0.17 o 0 2 1 129.87 116.52 1.36 o 1 2 1 114.84 117.46 0.97 o 2 2 1 26.22 26.01 0.44 o 3 2 1 89.76 94.47 1.78 o -4 3 1 5.09 4.54 0.20 o -3 3 1 101.26 102.10 1.18 o -2 3 1 19.89 17.93 0.24 o -1 3 1 681.87 720.65 5.50 o 0 3 1 1.30 3.37 0.12 o 1 3 1 33.49 34.40 0.48 o 2 3 1 68.96 71.43 0.88 o 3 3 1 67.58 69.12 1.45 o -4 4 1 22.00 21.41 0.72 o -3 4 1 11.16 11.38 0.33 o -2 4 1 0.38 0.33 0.06 o -1 4 1 6.73 8.07 0.20 o 0 4 1 25.33 27.49 0.51 o 1 4 1 2.01 1.96 0.18 o 2 4 1 11.78 11.71 0.30 o 3 4 1 30.12 30.33 0.89 o -4 5 1 9.17 9.28 0.43 o -3 5 1 14.96 14.84 0.50 o -2 5 1 21.32 22.63 0.40 o -1 5 1 2.92 2.36 0.14 o 0 5 1 157.73 158.55 1.74 o 1 5 1 17.51 18.34 0.41 o 2 5 1 0.54 0.49 0.13 o -3 6 1 3.20 2.91 0.25 o -2 6 1 89.54 85.89 1.07 o -1 6 1 0.68 0.44 0.12 o 0 6 1 0.00 -0.10 0.10 o 1 6 1 2.26 3.29 0.38 o -2 7 1 8.03 6.97 0.27 o -1 7 1 17.44 17.30 0.50 o 0 -7 2 23.84 24.37 0.76 o 1 -7 2 0.08 0.07 0.13 o 2 -7 2 29.11 31.14 0.87 o -1 -6 2 6.51 6.44 0.51 o 0 -6 2 44.21 44.02 0.73 o 1 -6 2 12.66 12.59 0.31 o 2 -6 2 0.08 0.22 0.15 o 3 -6 2 8.23 8.07 0.41 o -2 -5 2 12.77 12.83 0.62 o -1 -5 2 2.13 2.14 0.16 o 0 -5 2 115.34 114.32 1.31 o 1 -5 2 278.22 277.69 2.83 o 2 -5 2 1.24 1.43 0.19 o 3 -5 2 18.33 18.19 0.58 o 4 -5 2 12.89 13.53 0.49 o -3 -4 2 7.27 8.74 0.45 o -2 -4 2 2.35 2.14 0.14 o -1 -4 2 74.68 74.15 0.91 o 0 -4 2 135.86 138.20 1.49 o 1 -4 2 7.34 7.20 0.19 o 2 -4 2 20.39 20.24 0.35 o 3 -4 2 0.03 0.09 0.08 o 4 -4 2 0.27 0.52 0.21 o -3 -3 2 29.08 28.61 0.78 o -2 -3 2 0.55 0.39 0.12 o -1 -3 2 2.13 1.54 0.17 o 0 -3 2 0.04 0.01 0.03 o 1 -3 2 6.78 6.57 0.12 o 2 -3 2 20.89 18.69 0.32 o 3 -3 2 12.33 12.36 0.29 o 4 -3 2 42.01 43.11 1.04 o -3 -2 2 3.29 3.11 0.18 o -2 -2 2 0.00 -0.05 0.05 o -1 -2 2 254.39 279.42 2.20 o 0 -2 2 150.23 144.08 2.00 o 1 -2 2 58.17 50.83 0.57 o 2 -2 2 551.09 586.29 5.66 o 3 -2 2 6.07 7.01 0.21 o 4 -2 2 0.88 0.47 0.13 o -4 -1 2 24.96 24.82 0.66 o -3 -1 2 25.96 25.00 0.43 o -2 -1 2 262.52 271.25 2.15 o -1 -1 2 118.39 132.75 1.07 o 0 -1 2 413.39 385.70 6.28 o 1 -1 2 1.71 2.20 0.11 o 2 -1 2 205.71 231.92 3.53 o 3 -1 2 119.41 125.32 1.42 o 4 -1 2 1.87 1.57 0.17 o -4 0 2 0.03 0.00 0.12 o -3 0 2 5.66 5.28 0.18 o -2 0 2 24.75 20.61 0.25 o -1 0 2 2.24 2.64 0.14 o 0 0 2 79.52 77.07 0.74 o 1 0 2 413.93 429.72 3.32 o 2 0 2 118.83 128.63 1.38 o 3 0 2 16.78 15.83 0.33 o 4 0 2 32.67 32.34 0.59 o -4 1 2 54.42 54.30 1.08 o -3 1 2 1.25 1.65 0.13 o -2 1 2 176.12 174.53 1.41 o -1 1 2 740.74 738.19 5.63 o 0 1 2 9.20 7.66 0.17 o 1 1 2 19.79 21.13 0.23 o 2 1 2 0.43 0.42 0.10 o 3 1 2 5.56 5.74 0.20 o 4 1 2 8.45 7.93 0.30 o -4 2 2 0.67 0.86 0.13 o -3 2 2 116.76 116.29 1.30 o -2 2 2 87.39 91.23 0.79 o -1 2 2 35.98 38.94 0.51 o 0 2 2 106.74 136.50 1.39 o 1 2 2 219.18 242.84 1.92 o 2 2 2 23.62 21.74 0.28 o 3 2 2 0.83 0.94 0.20 o -4 3 2 2.10 2.32 0.16 o -3 3 2 2.78 2.69 0.17 o -2 3 2 50.31 50.94 0.50 o -1 3 2 149.53 141.78 1.16 o 0 3 2 409.52 453.01 4.39 o 1 3 2 0.07 0.58 0.10 o 2 3 2 75.67 77.53 0.94 o 3 3 2 0.24 0.15 0.17 o -4 4 2 18.58 19.20 0.41 o -3 4 2 45.38 45.08 0.63 o -2 4 2 18.45 18.21 0.25 o -1 4 2 0.88 1.52 0.16 o 0 4 2 32.31 33.92 0.49 o 1 4 2 14.69 13.89 0.37 o 2 4 2 1.28 1.44 0.15 o -4 5 2 3.93 3.77 0.29 o -3 5 2 3.21 3.28 0.24 o -2 5 2 76.94 77.24 0.95 o -1 5 2 10.34 7.78 0.23 o 0 5 2 67.45 62.97 0.83 o 1 5 2 54.41 54.27 0.77 o 2 5 2 9.71 10.61 0.31 o -3 6 2 2.73 2.85 0.25 o -2 6 2 3.04 3.62 0.19 o -1 6 2 99.07 93.34 1.18 o 0 6 2 8.66 7.46 0.26 o 1 6 2 7.52 7.82 0.27 o -2 7 2 1.35 1.61 0.18 o -1 7 2 0.58 0.98 0.20 o 0 -7 3 0.07 -0.05 0.17 o 1 -7 3 0.57 0.31 0.14 o 2 -7 3 17.25 18.07 0.63 o -1 -6 3 0.74 1.02 0.30 o 0 -6 3 16.26 16.40 0.51 o 1 -6 3 88.19 88.74 1.68 o 2 -6 3 53.81 52.87 1.16 o 3 -6 3 8.28 8.10 0.41 o -2 -5 3 4.20 5.10 0.36 o -1 -5 3 18.44 19.55 0.40 o 0 -5 3 8.31 8.42 0.24 o 1 -5 3 7.00 7.24 0.23 o 2 -5 3 66.36 64.93 1.28 o 3 -5 3 0.26 0.07 0.13 o 4 -5 3 21.66 22.20 0.64 o -2 -4 3 0.37 0.14 0.10 o -1 -4 3 75.48 77.64 0.95 o 0 -4 3 51.13 51.24 0.66 o 1 -4 3 64.05 60.89 0.74 o 2 -4 3 24.75 23.67 0.39 o 3 -4 3 12.01 13.02 0.31 o 4 -4 3 1.59 1.53 0.17 o -2 -3 3 13.61 13.65 0.29 o -1 -3 3 7.91 8.46 0.15 o 0 -3 3 2.38 4.70 0.11 o 1 -3 3 0.11 0.06 0.04 o 2 -3 3 16.55 16.49 0.46 o 3 -3 3 21.50 21.78 0.41 o 4 -3 3 29.95 28.09 0.57 o -3 -2 3 14.53 13.03 0.41 o -2 -2 3 11.27 9.59 0.20 o -1 -2 3 33.79 40.16 0.40 o 0 -2 3 750.96 788.06 6.00 o 1 -2 3 0.02 0.40 0.06 o 2 -2 3 111.53 109.15 1.35 o 3 -2 3 136.67 141.47 1.59 o 4 -2 3 7.14 7.16 0.59 o -4 -1 3 2.61 2.95 0.25 o -3 -1 3 25.16 24.90 0.59 o -2 -1 3 209.71 207.89 1.69 o -1 -1 3 57.72 62.54 0.55 o 0 -1 3 45.99 39.87 0.44 o 1 -1 3 111.80 114.76 0.94 o 2 -1 3 41.51 43.38 0.57 o 3 -1 3 0.75 0.85 0.11 o 4 -1 3 11.68 10.66 0.39 o -4 0 3 18.83 19.64 0.58 o -3 0 3 7.67 7.19 0.29 o -2 0 3 10.62 9.69 0.21 o -1 0 3 2.25 0.87 0.10 o 0 0 3 87.80 93.56 0.77 o 1 0 3 268.05 274.41 3.23 o 2 0 3 70.96 78.92 0.92 o 3 0 3 40.96 40.52 0.61 o 4 0 3 0.14 0.18 0.11 o -4 1 3 6.31 6.46 0.33 o -3 1 3 65.54 62.94 0.79 o -2 1 3 23.86 24.90 0.28 o -1 1 3 1267.00 1273.94 9.68 o 0 1 3 90.24 84.07 0.83 o 1 1 3 187.06 205.64 1.64 o 2 1 3 0.10 0.38 0.07 o 3 1 3 0.63 0.48 0.10 o 4 1 3 8.97 8.81 0.30 o -4 2 3 0.65 0.67 0.19 o -3 2 3 52.51 51.33 0.77 o -2 2 3 59.70 60.92 0.61 o -1 2 3 4.80 5.63 0.11 o 0 2 3 0.83 1.09 0.09 o 1 2 3 40.35 47.40 0.46 o 2 2 3 115.04 120.68 1.34 o 3 2 3 1.99 2.46 0.29 o -4 3 3 4.80 4.53 0.28 o -3 3 3 0.19 0.15 0.08 o -2 3 3 15.77 15.01 0.24 o -1 3 3 24.10 23.66 0.42 o 0 3 3 271.52 274.59 2.17 o 1 3 3 29.15 29.08 0.44 o 2 3 3 41.18 39.66 0.91 o 3 3 3 17.71 19.31 0.67 o -4 4 3 0.04 -0.07 0.14 o -3 4 3 97.20 97.39 1.15 o -2 4 3 60.54 59.41 0.59 o -1 4 3 2.01 2.08 0.13 o 0 4 3 70.69 62.73 0.79 o 1 4 3 0.60 0.27 0.13 o 2 4 3 4.64 4.14 0.29 o -3 5 3 65.69 64.40 1.27 o -2 5 3 19.43 20.06 0.39 o -1 5 3 32.60 31.47 0.51 o 0 5 3 24.09 18.56 0.38 o 1 5 3 109.70 106.66 1.29 o 2 5 3 2.86 3.09 0.29 o -3 6 3 38.67 39.18 0.95 o -2 6 3 8.12 7.73 0.29 o -1 6 3 28.93 31.63 0.55 o 0 6 3 19.05 16.76 0.39 o 1 6 3 1.20 2.01 0.20 o -2 7 3 0.10 0.02 0.14 o -1 7 3 2.07 2.49 0.20 o 0 -7 4 7.87 8.33 0.43 o 1 -7 4 0.09 -0.02 0.14 o 0 -6 4 2.81 3.22 0.19 o 1 -6 4 51.63 52.07 1.14 o 2 -6 4 12.33 12.31 0.48 o 3 -6 4 9.36 9.47 0.46 o -2 -5 4 0.02 -0.16 0.17 o -1 -5 4 7.50 6.80 0.23 o 0 -5 4 1.59 1.32 0.20 o 1 -5 4 1.93 1.91 0.13 o 2 -5 4 1.09 1.36 0.20 o 3 -5 4 7.58 7.76 0.39 o -2 -4 4 13.99 11.21 0.40 o -1 -4 4 8.24 6.92 0.21 o 0 -4 4 68.24 68.11 0.83 o 1 -4 4 43.47 44.83 0.47 o 2 -4 4 38.92 36.61 0.54 o 3 -4 4 0.29 0.24 0.10 o 4 -4 4 36.38 34.80 0.86 o -3 -3 4 0.15 0.23 0.17 o -2 -3 4 136.14 125.77 1.90 o -1 -3 4 2.53 3.56 0.15 o 0 -3 4 101.36 99.39 0.86 o 1 -3 4 72.92 80.73 0.72 o 2 -3 4 31.65 34.21 0.50 o 3 -3 4 0.07 -0.03 0.08 o 4 -3 4 7.83 6.67 0.26 o -3 -2 4 0.81 0.71 0.11 o -2 -2 4 0.04 -0.04 0.06 o -1 -2 4 14.43 14.76 0.20 o 0 -2 4 22.20 16.94 0.21 o 1 -2 4 156.38 163.07 1.55 o 2 -2 4 0.12 0.08 0.16 o 3 -2 4 124.01 123.54 1.43 o 4 -2 4 1.45 1.65 0.17 o -4 -1 4 0.28 0.25 0.18 o -3 -1 4 5.46 5.13 0.32 o -2 -1 4 104.98 103.63 1.09 o -1 -1 4 203.11 200.58 1.60 o 0 -1 4 37.31 38.80 0.45 o 1 -1 4 226.72 233.30 1.85 o 2 -1 4 0.61 0.57 0.09 o 3 -1 4 3.43 3.67 0.17 o 4 -1 4 1.50 1.59 0.41 o -4 0 4 76.75 80.85 1.48 o -3 0 4 0.01 -0.03 0.08 o -2 0 4 3.06 3.24 0.12 o -1 0 4 233.03 222.52 2.21 o 0 0 4 369.64 404.41 3.70 o 1 0 4 38.86 39.50 0.52 o 2 0 4 21.05 19.63 0.35 o 3 0 4 32.41 34.11 0.81 o 4 0 4 13.58 13.33 0.71 o -4 1 4 39.50 38.45 0.89 o -3 1 4 72.60 69.34 0.82 o -2 1 4 6.54 6.51 0.19 o -1 1 4 4.76 3.29 0.10 o 0 1 4 684.00 717.87 12.82 o 1 1 4 49.78 48.95 0.47 o 2 1 4 116.89 123.27 1.37 o 3 1 4 6.00 6.23 0.22 o 4 1 4 8.92 8.09 0.38 o -4 2 4 24.48 25.26 0.69 o -3 2 4 36.49 35.93 0.51 o -2 2 4 58.67 58.54 0.63 o -1 2 4 21.23 21.34 0.25 o 0 2 4 33.83 34.17 0.35 o 1 2 4 27.31 28.29 0.34 o 2 2 4 9.25 9.06 0.23 o 3 2 4 4.24 4.32 0.32 o -4 3 4 0.14 0.07 0.16 o -3 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