#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/87/2208781.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_2208781_Fobs loop_ _publ_author_name 'Tombul, Mustafa' 'G\"uven, Kutalm\?i\,s' 'Alk\?i\,s, Naz\?im' _publ_section_title ; Poly[\m-aqua-aqua-\m-3-carboxypyrazine-2-carboxylato-sodium(I)] ; _journal_coeditor_code AT2010 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m945 _journal_page_last m947 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.051 _cell_angle_beta 93.710 _cell_angle_gamma 70.139 _cell_length_a 7.8581 _cell_length_b 8.4416 _cell_length_c 7.6015 _exptl_crystal_F_000 232.00 _reflns_d_resolution_high 0.7109 _[local]_cod_data_source_file at2010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mt100' _shelx_refln_list_code 4 _shelx_f_calc_maximum 79.70 _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 0 145.75 146.33 0.76 o 2 0 0 74.94 64.53 0.69 o 3 0 0 493.35 535.40 2.56 o 4 0 0 516.95 514.26 2.86 o 5 0 0 507.62 514.68 3.21 o 6 0 0 493.31 486.99 3.46 o 7 0 0 18.45 17.83 0.86 o 8 0 0 2.95 3.29 0.40 o 9 0 0 77.92 76.90 1.93 o 10 0 0 7.82 6.72 0.57 o -10 1 0 0.86 0.51 0.85 o -9 1 0 6.35 5.88 0.51 o -8 1 0 321.16 321.01 3.55 o -7 1 0 47.49 48.00 1.37 o -6 1 0 8.57 8.29 0.48 o -5 1 0 158.35 159.70 1.84 o -4 1 0 0.15 0.49 0.31 o -3 1 0 0.10 0.42 0.25 o -2 1 0 385.44 368.62 1.92 o -1 1 0 795.16 719.34 2.45 o 0 1 0 74.45 93.21 3.52 o 1 1 0 20.16 18.37 0.29 o 2 1 0 5863.20 5370.09 12.43 o 3 1 0 55.92 61.16 0.79 o 4 1 0 493.26 484.92 2.67 o 5 1 0 14.15 14.70 0.56 o 6 1 0 95.71 91.26 1.45 o 7 1 0 3.59 4.62 0.34 o 8 1 0 152.08 152.02 2.28 o 9 1 0 12.25 11.96 0.70 o -9 2 0 21.90 21.53 1.27 o -8 2 0 31.68 29.87 1.31 o -7 2 0 76.88 73.07 1.68 o -6 2 0 230.94 231.57 2.61 o -5 2 0 8.59 8.39 0.42 o -4 2 0 508.37 509.65 3.21 o -3 2 0 172.77 191.10 1.71 o -2 2 0 853.71 874.73 3.58 o -1 2 0 696.25 699.16 2.80 o 0 2 0 1262.99 1228.95 7.67 o 1 2 0 117.01 110.56 0.88 o 2 2 0 5668.47 5221.11 12.37 o 3 2 0 57.39 56.38 0.82 o 4 2 0 299.44 347.01 2.30 o 5 2 0 0.76 1.75 0.21 o 6 2 0 57.87 56.59 1.14 o 7 2 0 17.73 17.32 0.83 o 8 2 0 42.55 40.71 1.22 o 9 2 0 5.52 5.49 0.45 o -9 3 0 18.35 17.88 0.92 o -8 3 0 0.07 0.05 0.76 o -7 3 0 52.21 54.51 1.55 o -6 3 0 0.00 -0.07 0.58 o -5 3 0 116.28 110.54 1.75 o -4 3 0 39.83 41.98 1.01 o -3 3 0 42.12 42.24 0.92 o -2 3 0 191.54 185.26 1.68 o -1 3 0 1130.81 1128.00 4.29 o 0 3 0 1437.61 1402.39 3.32 o 1 3 0 264.60 287.38 1.76 o 2 3 0 0.18 0.18 0.26 o 3 3 0 374.90 402.50 2.35 o 4 3 0 1730.98 1841.59 6.40 o 5 3 0 23.10 25.15 0.77 o 6 3 0 41.88 36.95 1.01 o 7 3 0 37.11 37.98 1.14 o 8 3 0 19.68 21.01 0.94 o 9 3 0 49.00 49.10 1.48 o -8 4 0 3.81 3.72 0.51 o -7 4 0 25.62 26.09 1.25 o -6 4 0 4.66 4.78 0.41 o -5 4 0 1.46 2.53 0.34 o -4 4 0 72.61 68.37 1.39 o -3 4 0 24.30 18.90 0.76 o -2 4 0 87.12 88.23 1.32 o -1 4 0 113.72 111.83 1.36 o 0 4 0 107.63 121.83 2.63 o 1 4 0 1660.31 1602.38 5.58 o 2 4 0 280.33 258.07 1.92 o 3 4 0 0.71 0.54 0.21 o 4 4 0 377.66 390.01 2.68 o 5 4 0 44.97 55.08 1.09 o 6 4 0 187.89 197.69 2.24 o 7 4 0 126.51 128.84 1.97 o 8 4 0 22.17 22.16 1.01 o 9 4 0 23.02 21.42 1.13 o -7 5 0 53.91 58.24 1.87 o -6 5 0 17.47 16.60 0.98 o -5 5 0 0.30 0.88 0.33 o -4 5 0 12.40 11.24 0.75 o -3 5 0 14.07 14.92 0.76 o -2 5 0 21.05 19.20 0.78 o -1 5 0 153.18 162.00 1.84 o 0 5 0 206.32 200.42 1.37 o 1 5 0 357.52 349.26 2.54 o 2 5 0 22.20 18.08 0.65 o 3 5 0 815.79 812.76 4.11 o 4 5 0 26.33 26.08 0.80 o 5 5 0 3.65 3.55 0.29 o 6 5 0 8.96 10.32 0.68 o 7 5 0 148.22 143.14 2.15 o 8 5 0 13.52 14.77 0.97 o 9 5 0 14.23 16.05 1.05 o -6 6 0 3.59 3.75 0.49 o -5 6 0 40.93 48.19 1.55 o -4 6 0 32.79 33.40 1.18 o -3 6 0 9.19 9.30 0.53 o -2 6 0 3.95 3.72 0.35 o -1 6 0 152.91 152.48 1.99 o 0 6 0 21.75 22.98 0.59 o 1 6 0 22.02 19.08 0.74 o 2 6 0 120.53 120.93 1.65 o 3 6 0 45.51 44.51 1.07 o 4 6 0 171.32 178.23 2.06 o 5 6 0 101.37 102.90 1.69 o 6 6 0 163.73 168.36 2.25 o 7 6 0 78.23 79.02 1.68 o 8 6 0 6.60 6.01 0.46 o 9 6 0 1.08 1.15 0.41 o -5 7 0 0.13 -0.55 0.86 o -4 7 0 9.01 8.53 0.50 o -3 7 0 23.21 26.39 1.16 o -2 7 0 41.16 40.28 1.26 o -1 7 0 117.18 116.69 1.94 o 0 7 0 6.41 6.23 0.26 o 1 7 0 11.23 11.16 0.71 o 2 7 0 9.50 10.66 0.66 o 3 7 0 107.50 105.47 1.73 o 4 7 0 1.59 1.26 0.31 o 5 7 0 55.58 54.36 1.36 o 6 7 0 13.48 13.77 0.91 o 7 7 0 21.91 19.58 1.03 o 8 7 0 1.89 1.92 0.41 o 9 7 0 4.62 3.60 0.49 o -4 8 0 7.25 8.99 0.55 o -3 8 0 0.27 0.92 0.71 o -2 8 0 13.14 14.84 0.71 o -1 8 0 10.11 10.33 0.58 o 0 8 0 42.66 41.87 1.25 o 1 8 0 152.14 147.67 2.27 o 2 8 0 118.43 118.24 2.01 o 3 8 0 39.55 39.19 1.23 o 4 8 0 0.08 -0.33 0.55 o 5 8 0 1.96 2.11 0.38 o 6 8 0 6.03 6.01 0.42 o 7 8 0 128.11 129.68 2.33 o 8 8 0 32.16 33.12 1.44 o 9 8 0 11.86 12.55 0.77 o -3 9 0 2.72 3.39 0.51 o -2 9 0 0.15 -0.18 0.72 o -1 9 0 19.62 21.88 1.15 o 0 9 0 1.80 1.47 0.35 o 1 9 0 4.13 3.49 0.42 o 2 9 0 19.10 20.50 1.10 o 3 9 0 45.85 44.14 1.44 o 4 9 0 12.91 13.76 0.62 o 5 9 0 0.48 -0.19 0.65 o 6 9 0 9.66 9.64 0.62 o 7 9 0 0.30 -0.08 0.73 o 8 9 0 3.05 3.68 0.48 o 9 9 0 11.05 10.28 0.62 o -1 10 0 0.42 1.25 0.71 o 0 10 0 29.51 28.54 1.74 o 1 10 0 45.75 46.15 1.59 o 2 10 0 0.23 -0.59 0.71 o 3 10 0 27.28 27.25 1.26 o 4 10 0 0.28 1.15 0.64 o 5 10 0 0.20 -0.19 0.73 o 6 10 0 9.61 9.79 0.56 o 7 10 0 0.99 0.61 0.76 o 8 10 0 13.05 13.15 0.84 o 2 11 0 8.00 7.46 0.61 o 3 11 0 0.38 -0.84 0.84 o 4 11 0 2.00 0.73 0.91 o 5 11 0 70.19 65.74 2.04 o -6 -11 1 0.39 0.33 0.86 o -5 -11 1 8.33 9.43 0.57 o -4 -11 1 31.26 33.90 1.44 o -3 -11 1 12.36 12.51 0.76 o -2 -11 1 0.13 -0.33 0.79 o -1 -11 1 20.91 26.48 1.32 o -8 -10 1 1.54 2.45 0.50 o -7 -10 1 9.37 10.04 0.59 o -6 -10 1 6.17 8.13 0.53 o -5 -10 1 3.02 3.40 0.45 o -4 -10 1 0.49 0.40 0.70 o -3 -10 1 4.78 4.58 0.47 o -2 -10 1 67.66 66.10 1.79 o -1 -10 1 51.20 56.34 1.67 o 0 -10 1 1.30 0.62 0.44 o 1 -10 1 9.33 11.80 0.71 o 2 -10 1 3.10 4.34 0.51 o -9 -9 1 2.52 2.50 0.53 o -8 -9 1 5.78 7.56 0.51 o -7 -9 1 7.20 7.91 0.52 o -6 -9 1 8.23 8.49 0.49 o -5 -9 1 21.97 21.93 1.04 o -4 -9 1 0.03 -0.61 0.61 o -3 -9 1 8.38 9.14 0.58 o -2 -9 1 2.02 2.46 0.37 o -1 -9 1 1.97 2.12 0.39 o 0 -9 1 7.34 6.10 0.31 o 1 -9 1 11.14 12.58 0.70 o 2 -9 1 0.24 1.19 0.67 o 3 -9 1 5.77 5.00 0.49 o -9 -8 1 16.87 17.46 1.14 o -8 -8 1 1.39 -0.83 0.83 o -7 -8 1 2.25 2.50 0.41 o -6 -8 1 8.65 7.53 0.46 o -5 -8 1 74.55 74.95 1.63 o -4 -8 1 70.10 69.41 1.53 o -3 -8 1 52.35 51.69 1.32 o -2 -8 1 174.50 168.93 2.27 o -1 -8 1 94.38 93.74 1.76 o 0 -8 1 80.82 75.67 1.17 o 1 -8 1 70.80 68.28 1.65 o 2 -8 1 0.33 -0.59 0.59 o 3 -8 1 122.38 131.60 2.45 o 4 -8 1 0.41 -0.71 0.71 o -9 -7 1 0.11 0.86 0.74 o -8 -7 1 8.42 6.65 0.49 o -7 -7 1 15.26 12.59 0.65 o -6 -7 1 6.57 7.31 0.41 o -5 -7 1 123.56 126.05 1.94 o -4 -7 1 13.60 11.95 0.75 o -3 -7 1 19.68 20.10 0.81 o -2 -7 1 0.04 -0.49 0.49 o -1 -7 1 11.77 11.29 0.71 o 0 -7 1 104.82 103.83 1.20 o 1 -7 1 64.15 66.78 1.46 o 2 -7 1 0.09 0.39 0.54 o 3 -7 1 1.80 2.61 0.36 o 4 -7 1 0.03 0.31 0.60 o 5 -7 1 53.53 57.45 1.77 o 6 -7 1 0.47 -0.89 0.89 o -9 -6 1 25.98 27.93 1.29 o -8 -6 1 61.09 56.44 1.55 o -7 -6 1 3.34 3.89 0.39 o -6 -6 1 13.36 12.20 0.79 o -5 -6 1 3.69 3.15 0.31 o -4 -6 1 0.01 0.38 0.48 o -3 -6 1 36.47 41.62 0.99 o -2 -6 1 15.73 14.29 0.64 o -1 -6 1 201.23 193.29 2.01 o 0 -6 1 102.59 100.03 1.06 o 1 -6 1 2.57 2.51 0.28 o 2 -6 1 288.32 270.64 2.73 o 3 -6 1 0.12 0.26 0.51 o 4 -6 1 2.59 1.98 0.34 o 5 -6 1 25.81 24.61 1.18 o 6 -6 1 10.73 10.64 0.57 o 7 -6 1 45.91 47.39 1.77 o -9 -5 1 3.65 3.76 0.43 o -8 -5 1 23.75 22.47 1.06 o -7 -5 1 98.20 91.76 1.72 o -6 -5 1 183.22 187.23 2.19 o -5 -5 1 7.31 9.70 0.64 o -4 -5 1 122.81 122.06 1.54 o -3 -5 1 137.33 129.22 1.51 o -2 -5 1 180.99 172.18 1.70 o -1 -5 1 275.39 277.16 2.17 o 0 -5 1 15.90 14.80 0.43 o 1 -5 1 45.13 46.48 1.00 o 2 -5 1 524.55 511.80 3.44 o 3 -5 1 340.06 329.94 2.94 o 4 -5 1 5.57 6.07 0.38 o 5 -5 1 86.97 85.33 1.77 o 6 -5 1 1.48 1.92 0.37 o 7 -5 1 21.27 20.90 1.24 o -9 -4 1 1.48 1.29 0.38 o -8 -4 1 9.96 10.43 0.56 o -7 -4 1 1.79 0.50 0.60 o -6 -4 1 334.00 335.14 2.82 o -5 -4 1 82.64 84.55 1.31 o -4 -4 1 266.50 280.38 2.18 o -3 -4 1 67.83 74.17 1.06 o -2 -4 1 356.10 367.21 2.25 o -1 -4 1 453.18 429.80 2.43 o 0 -4 1 536.24 519.97 3.12 o 1 -4 1 145.93 165.69 1.60 o 2 -4 1 18.38 19.38 0.68 o 3 -4 1 52.14 51.31 1.09 o 4 -4 1 879.99 850.69 4.85 o 5 -4 1 350.24 343.26 3.24 o 6 -4 1 13.78 13.75 0.66 o 7 -4 1 20.02 20.77 1.10 o 8 -4 1 6.26 5.68 0.52 o -9 -3 1 54.45 60.55 1.60 o -8 -3 1 51.76 50.23 1.41 o -7 -3 1 133.15 132.34 1.97 o -6 -3 1 85.99 83.43 1.43 o -5 -3 1 29.53 33.81 0.83 o -4 -3 1 1910.26 1875.21 6.33 o -3 -3 1 894.25 862.12 3.56 o -2 -3 1 785.45 722.90 2.99 o -1 -3 1 96.53 97.12 0.96 o 0 -3 1 1672.87 1594.72 7.41 o 1 -3 1 20.84 18.39 0.52 o 2 -3 1 302.07 311.33 2.15 o 3 -3 1 192.48 187.80 1.82 o 4 -3 1 29.50 26.21 0.82 o 5 -3 1 57.24 54.30 1.26 o 6 -3 1 382.37 383.53 3.53 o 7 -3 1 2.56 2.64 0.41 o 8 -3 1 0.58 1.10 0.41 o 9 -3 1 2.48 2.42 0.49 o -9 -2 1 15.63 16.28 1.03 o -8 -2 1 152.63 158.28 2.34 o -7 -2 1 181.76 191.68 2.35 o -6 -2 1 8.54 9.49 0.63 o -5 -2 1 35.04 32.90 0.82 o -4 -2 1 4.11 1.59 0.22 o -3 -2 1 1849.50 1749.35 5.46 o -2 -2 1 6351.37 5737.40 13.35 o -1 -2 1 54.06 42.85 0.54 o 0 -2 1 116.94 125.45 0.70 o 1 -2 1 2079.35 1979.65 5.64 o 2 -2 1 857.64 830.49 3.41 o 3 -2 1 93.77 94.75 1.19 o 4 -2 1 2.52 2.59 0.23 o 5 -2 1 1.06 1.41 0.26 o 6 -2 1 221.20 213.96 2.47 o 7 -2 1 248.17 246.21 2.92 o 8 -2 1 86.80 83.79 1.95 o 9 -2 1 0.71 -0.78 0.78 o -9 -1 1 12.00 13.14 0.69 o -8 -1 1 42.73 45.52 1.35 o -7 -1 1 68.75 72.37 1.49 o -6 -1 1 56.32 61.91 1.24 o -5 -1 1 34.69 37.68 0.90 o -4 -1 1 306.12 324.10 2.24 o -3 -1 1 444.61 447.69 2.34 o -2 -1 1 1320.43 1327.91 4.08 o -1 -1 1 158.27 175.16 0.96 o 0 -1 1 1931.15 1745.74 3.10 o 1 -1 1 181.38 166.64 1.03 o 2 -1 1 295.64 276.63 1.63 o 3 -1 1 41.41 36.13 0.69 o 4 -1 1 154.60 143.41 1.53 o 5 -1 1 52.39 49.21 1.05 o 6 -1 1 142.10 146.82 1.94 o 7 -1 1 61.86 59.41 1.43 o 8 -1 1 9.04 8.83 0.49 o 9 -1 1 9.65 9.63 0.54 o 10 -1 1 0.46 1.02 0.55 o -10 0 1 2.04 1.23 0.84 o -9 0 1 37.86 41.43 1.47 o -8 0 1 44.63 45.39 1.43 o -7 0 1 46.48 47.07 1.30 o -6 0 1 0.25 0.91 0.28 o -5 0 1 315.91 348.07 2.69 o -4 0 1 326.44 333.30 2.35 o -3 0 1 229.33 244.34 1.75 o -2 0 1 85.00 83.26 0.85 o -1 0 1 73.79 72.38 0.64 o 0 0 1 85.72 89.03 0.42 o 1 0 1 45.66 51.73 0.53 o 2 0 1 419.89 409.02 1.91 o 3 0 1 755.48 785.25 3.26 o 4 0 1 0.38 -0.15 0.27 o 5 0 1 279.48 288.66 2.35 o 6 0 1 319.66 309.49 2.72 o 7 0 1 1.24 1.37 0.31 o 8 0 1 0.20 0.26 0.59 o 9 0 1 84.00 83.14 1.94 o -9 1 1 1.67 2.30 0.46 o -8 1 1 22.43 24.14 1.14 o -7 1 1 13.29 14.21 0.86 o -6 1 1 24.06 23.73 0.92 o -5 1 1 0.03 -0.15 0.44 o -4 1 1 0.85 2.02 0.22 o -3 1 1 1311.34 1332.39 4.98 o -2 1 1 1621.51 1617.82 5.18 o -1 1 1 2.73 2.74 0.17 o 0 1 1 573.27 550.09 1.77 o 1 1 1 613.50 621.64 2.28 o 2 1 1 46.28 54.45 0.69 o 3 1 1 239.24 233.69 1.66 o 4 1 1 146.41 145.55 1.46 o 5 1 1 1.97 1.82 0.23 o 6 1 1 5.39 7.32 0.40 o 7 1 1 108.80 108.82 1.76 o 8 1 1 51.02 50.26 1.37 o 9 1 1 1.68 1.29 0.71 o -9 2 1 0.01 0.32 0.75 o -8 2 1 0.00 -0.34 0.70 o -7 2 1 1.02 1.10 0.62 o -6 2 1 28.39 29.67 1.08 o -5 2 1 13.79 16.85 0.77 o -4 2 1 0.91 1.48 0.23 o -3 2 1 99.76 117.58 1.41 o -2 2 1 10.83 15.56 0.52 o -1 2 1 1872.87 1794.24 5.61 o 0 2 1 1303.75 1256.95 8.54 o 1 2 1 520.83 522.10 2.34 o 2 2 1 344.49 378.49 2.05 o 3 2 1 14.60 24.61 0.60 o 4 2 1 227.48 233.19 1.92 o 5 2 1 79.69 84.94 1.29 o 6 2 1 0.97 0.16 0.42 o 7 2 1 54.80 51.96 1.26 o 8 2 1 48.39 47.38 1.30 o 9 2 1 1.07 1.19 0.64 o -8 3 1 0.45 1.41 0.39 o -7 3 1 41.26 41.11 1.40 o -6 3 1 11.00 10.18 0.57 o -5 3 1 13.19 12.64 0.79 o -4 3 1 66.02 58.62 1.22 o -3 3 1 15.50 14.26 0.63 o -2 3 1 510.12 549.80 3.17 o -1 3 1 285.44 273.26 2.01 o 0 3 1 50.48 65.80 0.66 o 1 3 1 2.23 1.73 0.18 o 2 3 1 161.14 161.97 1.44 o 3 3 1 471.74 474.74 2.72 o 4 3 1 680.52 696.22 3.63 o 5 3 1 44.59 42.47 0.97 o 6 3 1 0.04 0.13 0.48 o 7 3 1 12.57 13.33 0.84 o 8 3 1 24.19 26.43 1.04 o 9 3 1 6.26 8.24 0.46 o -8 4 1 7.40 7.97 0.59 o -7 4 1 6.58 6.36 0.50 o -6 4 1 5.62 5.26 0.43 o -5 4 1 3.05 2.44 0.36 o -4 4 1 117.62 123.10 1.88 o -3 4 1 0.09 0.64 0.43 o -2 4 1 26.52 30.22 0.86 o -1 4 1 197.25 204.56 1.95 o 0 4 1 40.74 48.97 1.39 o 1 4 1 34.17 35.08 0.79 o 2 4 1 18.30 21.05 0.64 o 3 4 1 372.54 386.51 2.63 o 4 4 1 51.08 54.69 1.06 o 5 4 1 33.79 34.03 0.93 o 6 4 1 54.50 60.57 1.30 o 7 4 1 155.57 154.24 2.20 o 8 4 1 41.51 44.82 1.36 o 9 4 1 7.87 9.61 0.63 o -7 5 1 0.05 -0.83 0.83 o -6 5 1 24.85 25.51 1.25 o -5 5 1 29.32 27.47 1.19 o -4 5 1 10.32 11.76 0.59 o -3 5 1 25.79 21.35 0.88 o -2 5 1 75.97 81.32 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