#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216970.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_2216970_Fobs loop_ _publ_author_name 'Tombul, Mustafa' 'G\"uven, Kutalmis' 'Svoboda, Ingrid' _publ_section_title ; Poly[diaqua(\m~2~-3-carboxypyrazine-2-carboxylato)(\m~2~-pyrazine-2,3-dicarboxylic acid)potassium(I)] ; _journal_coeditor_code CF2158 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m246 _journal_page_last m247 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.390 _cell_angle_beta 81.180 _cell_angle_gamma 64.240 _cell_length_a 7.4170 _cell_length_b 8.0250 _cell_length_c 8.1150 _exptl_crystal_F_000 210.00 _reflns_d_resolution_high 0.8008 _[local]_cod_data_source_file cf2158Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MT1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 78.72 _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 0 216.72 217.15 2.51 o 2 0 0 39.92 42.85 0.65 o 3 0 0 49.55 47.94 0.49 o 4 0 0 328.32 326.23 1.29 o 5 0 0 107.89 93.68 2.72 o 6 0 0 7.40 7.99 1.30 o 7 0 0 29.25 29.77 0.78 o 8 0 0 9.19 10.55 1.35 o -7 1 0 3.86 3.48 1.13 o -6 1 0 2.68 0.83 0.71 o -5 1 0 9.17 9.44 0.82 o -4 1 0 42.50 43.49 1.11 o -3 1 0 1.04 1.49 0.17 o -2 1 0 745.75 749.44 5.06 o -1 1 0 330.68 329.82 2.12 o 0 1 0 120.39 123.47 0.81 o 1 1 0 1289.75 1162.27 16.83 o 2 1 0 1775.95 1580.21 9.62 o 3 1 0 725.25 724.81 4.88 o 4 1 0 327.33 374.51 2.23 o 5 1 0 597.13 615.80 4.00 o 6 1 0 234.80 226.84 2.57 o 7 1 0 75.97 71.81 3.74 o 8 1 0 16.85 14.05 1.63 o -7 2 0 21.90 23.01 1.36 o -6 2 0 0.34 -0.26 1.03 o -5 2 0 17.44 15.54 0.75 o -4 2 0 19.39 20.36 0.63 o -3 2 0 45.89 44.11 0.89 o -2 2 0 480.37 479.03 6.45 o -1 2 0 340.47 324.64 1.41 o 0 2 0 1037.38 1082.64 4.67 o 1 2 0 2.38 3.28 0.10 o 2 2 0 51.04 54.56 0.71 o 3 2 0 690.16 664.35 2.08 o 4 2 0 375.53 383.53 2.63 o 5 2 0 291.02 274.49 2.68 o 6 2 0 0.13 0.09 0.13 o 7 2 0 38.29 37.82 0.86 o 8 2 0 32.14 31.96 1.35 o -6 3 0 90.94 92.51 2.09 o -5 3 0 44.34 42.52 1.05 o -4 3 0 60.54 59.43 1.57 o -3 3 0 42.68 36.47 1.42 o -2 3 0 178.43 183.73 3.81 o -1 3 0 5.01 2.44 0.28 o 0 3 0 87.95 82.49 1.45 o 1 3 0 31.97 30.59 0.51 o 2 3 0 1900.60 1900.14 13.61 o 3 3 0 918.36 955.81 6.36 o 4 3 0 172.96 167.96 1.56 o 5 3 0 39.82 39.13 0.85 o 6 3 0 32.53 31.83 0.50 o 7 3 0 9.73 10.97 0.86 o 8 3 0 14.14 14.08 1.21 o 9 3 0 2.44 4.90 1.82 o -5 4 0 143.33 153.08 2.06 o -4 4 0 247.55 259.90 3.92 o -3 4 0 45.28 44.04 1.35 o -2 4 0 0.52 0.30 0.39 o -1 4 0 75.87 76.53 2.07 o 0 4 0 38.59 35.24 0.59 o 1 4 0 363.16 369.25 2.56 o 2 4 0 1012.97 1005.33 4.95 o 3 4 0 38.03 57.81 0.51 o 4 4 0 16.01 14.96 0.45 o 5 4 0 104.30 100.75 3.50 o 6 4 0 604.50 589.31 18.14 o 7 4 0 282.75 294.75 3.58 o 8 4 0 7.46 7.38 1.22 o 9 4 0 1.63 0.61 5.82 o -5 5 0 2.64 5.37 1.44 o -4 5 0 16.62 16.61 1.50 o -3 5 0 104.43 105.35 1.57 o -2 5 0 8.79 10.31 0.51 o -1 5 0 99.33 97.65 1.19 o 0 5 0 19.29 16.30 0.70 o 1 5 0 204.99 208.17 2.36 o 2 5 0 455.04 435.39 3.37 o 3 5 0 53.20 48.29 0.84 o 4 5 0 141.14 145.47 1.10 o 5 5 0 25.54 24.13 1.47 o 6 5 0 32.29 29.48 1.15 o 7 5 0 90.80 91.22 2.04 o 8 5 0 31.96 31.42 1.35 o 9 5 0 0.19 -0.87 2.19 o -3 6 0 0.45 -1.13 1.13 o -2 6 0 23.13 21.31 0.86 o -1 6 0 52.01 56.08 1.00 o 0 6 0 45.70 48.66 1.34 o 1 6 0 122.35 121.32 2.04 o 2 6 0 1.85 2.03 0.69 o 3 6 0 23.15 25.06 0.69 o 4 6 0 74.91 74.14 1.38 o 5 6 0 73.22 65.12 1.33 o 6 6 0 0.73 1.80 0.92 o 7 6 0 50.61 50.06 1.57 o 8 6 0 0.05 0.14 1.50 o -2 7 0 0.96 1.60 1.33 o -1 7 0 65.63 65.83 1.75 o 0 7 0 43.42 40.65 1.37 o 1 7 0 5.69 4.49 0.99 o 2 7 0 0.53 0.55 1.21 o 3 7 0 2.35 1.77 1.09 o 4 7 0 14.14 11.49 0.62 o 5 7 0 8.78 10.96 1.54 o 6 7 0 91.75 87.02 2.04 o 7 7 0 19.03 17.74 1.65 o 8 7 0 20.23 22.79 1.89 o -1 8 0 0.03 0.05 2.02 o 0 8 0 1.50 1.53 1.59 o 1 8 0 8.06 8.02 1.47 o 2 8 0 29.38 28.19 1.27 o 3 8 0 16.61 13.81 1.18 o 4 8 0 2.45 2.47 1.06 o 5 8 0 13.48 12.48 1.10 o 6 8 0 3.73 2.84 1.69 o 7 8 0 0.39 -0.01 1.88 o 2 9 0 14.45 13.37 1.97 o 3 9 0 25.62 22.01 1.65 o 4 9 0 2.37 2.73 1.99 o 5 9 0 3.69 9.26 2.37 o -6 -8 1 1.18 1.98 1.50 o -5 -8 1 7.60 4.97 1.19 o -4 -8 1 28.00 32.11 2.44 o -3 -8 1 11.40 11.85 1.15 o -2 -8 1 0.08 -1.49 1.73 o -1 -8 1 35.31 40.15 1.61 o 0 -8 1 3.22 1.36 1.61 o -7 -7 1 14.82 12.11 1.79 o -6 -7 1 22.07 16.74 1.53 o -5 -7 1 33.45 34.76 1.41 o -4 -7 1 88.92 89.91 2.02 o -3 -7 1 50.89 46.84 1.05 o -2 -7 1 33.90 32.82 1.27 o -1 -7 1 0.04 0.73 0.58 o 0 -7 1 17.32 20.25 1.34 o 1 -7 1 4.06 4.80 1.46 o 2 -7 1 51.59 56.63 3.20 o 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123.79 110.36 0.50 o 3 1 1 51.19 48.55 0.45 o 4 1 1 128.17 129.72 1.25 o 5 1 1 26.42 29.12 0.61 o 6 1 1 2.69 1.88 0.69 o 7 1 1 146.39 137.09 1.97 o 8 1 1 13.46 16.93 1.10 o -7 2 1 28.25 31.81 1.11 o -6 2 1 0.21 0.76 1.01 o -5 2 1 1013.21 1016.08 9.80 o -4 2 1 2.75 2.63 0.49 o -3 2 1 48.46 49.80 0.71 o -2 2 1 99.20 94.62 0.79 o -1 2 1 775.24 785.40 2.81 o 0 2 1 1280.56 1287.37 2.42 o 1 2 1 451.55 451.28 7.00 o 2 2 1 68.18 63.75 1.27 o 3 2 1 255.16 266.20 1.54 o 4 2 1 228.99 231.46 1.84 o 5 2 1 139.35 134.88 2.26 o 6 2 1 183.83 169.69 2.12 o 7 2 1 46.75 37.54 1.76 o 8 2 1 31.84 24.82 1.91 o -6 3 1 76.90 80.21 2.28 o -5 3 1 138.53 141.08 1.82 o -4 3 1 335.58 345.20 2.56 o -3 3 1 207.03 196.96 2.47 o -2 3 1 891.85 961.30 5.29 o -1 3 1 172.09 183.18 1.22 o 0 3 1 1209.57 1232.02 2.86 o 1 3 1 1064.17 1021.46 32.83 o 2 3 1 34.26 42.84 0.89 o 3 3 1 242.66 241.78 3.51 o 4 3 1 19.47 15.53 0.74 o 5 3 1 3.07 2.18 0.34 o 6 3 1 29.52 29.68 0.98 o 7 3 1 42.47 42.01 0.96 o 8 3 1 5.73 5.42 1.02 o 9 3 1 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81.26 1.18 o 5 6 1 3.66 2.19 0.66 o 6 6 1 12.87 14.57 1.04 o 7 6 1 1.35 0.38 1.16 o 8 6 1 35.58 34.94 1.58 o -2 7 1 2.33 2.61 1.18 o -1 7 1 18.32 20.22 1.01 o 0 7 1 44.55 43.82 1.40 o 1 7 1 99.26 100.70 2.01 o 2 7 1 383.97 363.05 3.68 o 3 7 1 0.03 -0.06 0.45 o 4 7 1 0.17 0.20 0.32 o 5 7 1 118.25 105.55 1.48 o 6 7 1 32.96 31.34 1.22 o 7 7 1 22.32 21.85 1.28 o 8 7 1 0.01 2.24 1.57 o -1 8 1 8.31 10.44 1.23 o 0 8 1 67.09 73.53 1.98 o 1 8 1 1.74 1.25 1.46 o 2 8 1 54.54 56.81 1.67 o 3 8 1 13.36 14.87 1.37 o 4 8 1 4.51 4.20 1.42 o 5 8 1 21.72 20.36 0.89 o 6 8 1 10.59 7.37 1.37 o 7 8 1 2.32 2.71 1.32 o 1 9 1 18.55 19.15 1.51 o 2 9 1 0.01 -1.73 1.74 o 3 9 1 0.42 3.65 1.76 o 4 9 1 45.89 55.06 1.87 o 5 9 1 11.17 8.25 1.90 o 6 9 1 0.03 0.97 2.11 o -4 -8 2 3.36 3.57 1.38 o -3 -8 2 27.41 23.71 1.32 o -2 -8 2 20.08 22.67 1.30 o -1 -8 2 0.63 1.96 1.95 o -7 -7 2 5.49 5.40 1.30 o -6 -7 2 0.97 0.02 0.61 o -5 -7 2 9.80 9.33 0.98 o -4 -7 2 4.26 4.84 1.02 o -3 -7 2 23.44 20.37 1.07 o -2 -7 2 76.94 73.95 1.42 o -1 -7 2 47.08 45.19 1.56 o 0 -7 2 68.55 71.48 2.02 o 1 -7 2 0.01 -0.61 2.17 o -7 -6 2 1.31 0.55 1.04 o -6 -6 2 34.59 30.49 1.50 o -5 -6 2 2.32 2.10 0.76 o -4 -6 2 5.89 5.80 0.58 o -3 -6 2 0.53 1.02 0.86 o -2 -6 2 133.17 135.16 1.69 o -1 -6 2 24.24 23.54 1.02 o 0 -6 2 24.92 25.07 1.10 o 1 -6 2 62.67 62.72 1.73 o 2 -6 2 3.09 6.13 1.21 o 3 -6 2 1.39 0.87 1.13 o -8 -5 2 10.52 10.15 1.33 o -7 -5 2 4.54 3.83 1.15 o -6 -5 2 1.61 1.49 0.88 o -5 -5 2 22.72 23.41 2.24 o -4 -5 2 87.00 85.84 1.09 o -3 -5 2 168.87 169.40 1.77 o -2 -5 2 42.51 41.54 0.68 o -1 -5 2 55.59 48.15 1.33 o 0 -5 2 4.19 3.91 0.62 o 1 -5 2 7.71 7.13 0.63 o 2 -5 2 8.09 7.12 0.68 o 3 -5 2 79.64 77.43 1.66 o 4 -5 2 4.22 3.00 1.53 o -8 -4 2 1.85 0.01 0.87 o -7 -4 2 203.18 210.84 8.09 o -6 -4 2 8.28 9.37 0.83 o -5 -4 2 24.14 23.28 1.16 o -4 -4 2 141.76 137.68 1.64 o -3 -4 2 82.09 84.47 0.80 o -2 -4 2 158.27 154.65 0.98 o -1 -4 2 110.23 104.92 1.36 o 0 -4 2 18.20 18.90 0.56 o 1 -4 2 29.63 30.25 1.52 o 2 -4 2 25.89 23.06 0.91 o 3 -4 2 108.24 111.42 1.21 o 4 -4 2 25.56 29.21 1.18 o 5 -4 2 13.94 16.60 1.72 o -8 -3 2 12.22 10.25 1.24 o -7 -3 2 118.00 121.92 3.68 o -6 -3 2 339.18 353.46 4.53 o -5 -3 2 83.65 87.40 1.30 o -4 -3 2 261.70 284.12 3.88 o -3 -3 2 146.55 177.49 0.72 o -2 -3 2 298.70 304.78 1.64 o -1 -3 2 148.29 157.47 0.73 o 0 -3 2 241.05 212.55 2.27 o 1 -3 2 936.81 936.69 3.01 o 2 -3 2 61.47 55.44 3.13 o 3 -3 2 8.77 8.08 0.46 o 4 -3 2 45.08 44.72 1.28 o 5 -3 2 33.75 34.25 1.00 o 6 -3 2 7.44 10.00 1.60 o -8 -2 2 9.55 9.52 1.19 o -7 -2 2 7.69 7.91 1.26 o -6 -2 2 1.89 1.52 0.62 o -5 -2 2 0.95 1.16 0.40 o -4 -2 2 1.66 1.11 0.25 o -3 -2 2 632.25 656.33 3.69 o -2 -2 2 218.18 222.83 1.12 o -1 -2 2 139.48 132.63 0.98 o 0 -2 2 1530.26 1540.70 2.94 o 1 -2 2 118.90 112.83 1.51 o 2 -2 2 457.78 472.76 3.19 o 3 -2 2 63.38 57.56 1.25 o 4 -2 2 56.92 55.08 1.10 o 5 -2 2 17.96 17.15 0.79 o 6 -2 2 111.15 120.89 3.72 o -8 -1 2 44.94 45.39 2.90 o -7 -1 2 14.93 14.63 1.16 o -6 -1 2 3.70 3.79 0.68 o -5 -1 2 11.36 12.92 0.44 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