#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/65/2226515.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_2226515_Fobs loop_ _publ_author_name 'Starosta, Wojciech' 'Leciejewicz, Janusz' _publ_section_title ; catena-Poly[[bis(\m-3-aminopyrazine-2-carboxylato)-\k^3^N^1^,O:O;\k^3^O:N^1^,O)dilithium]-di-\m-aqua] ; _journal_coeditor_code HY2312 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m744 _journal_page_last m745 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.435 _cell_angle_gamma 90.000 _cell_length_a 14.2791 _cell_length_b 3.6000 _cell_length_c 13.2997 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.7089 _[local]_cod_data_source_file hy2312Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Liamp1s11 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 86.53 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 0 282.35 261.08 12.05 o 2 0 0 1245.89 1169.28 23.56 o 3 0 0 475.62 360.39 4.56 o 4 0 0 1751.97 1469.67 7.32 o 5 0 0 1426.44 1266.27 5.41 o 6 0 0 1503.13 1427.54 17.30 o 7 0 0 1655.86 1630.41 7.31 o 8 0 0 667.93 602.08 8.28 o 9 0 0 1236.72 1142.11 15.39 o 10 0 0 67.62 72.87 2.10 o 11 0 0 20.62 23.44 0.69 o 12 0 0 188.01 175.52 3.72 o 13 0 0 230.55 214.50 10.57 o 14 0 0 108.12 105.72 3.28 o 15 0 0 3.85 2.75 2.25 o 16 0 0 3.01 -0.85 2.26 o 17 0 0 100.30 118.67 3.49 o 18 0 0 8.36 9.64 1.65 o 19 0 0 7.22 12.14 1.28 o 1 1 0 566.91 653.50 3.61 o 2 1 0 1506.83 1846.75 11.77 o 3 1 0 988.85 1068.24 16.47 o 4 1 0 10.84 12.96 0.38 o 5 1 0 894.30 964.93 12.68 o 6 1 0 412.99 458.89 7.08 o 7 1 0 495.90 486.05 4.50 o 8 1 0 19.77 19.68 0.56 o 9 1 0 33.52 31.50 0.86 o 10 1 0 392.90 377.04 4.84 o 11 1 0 383.42 354.46 4.92 o 12 1 0 63.38 65.11 2.22 o 13 1 0 55.27 50.50 2.45 o 14 1 0 5.36 7.39 2.34 o 15 1 0 36.19 33.00 0.90 o 16 1 0 8.63 8.94 2.34 o 17 1 0 29.38 32.92 1.76 o 18 1 0 0.18 -0.20 2.55 o 0 2 0 7.46 10.40 0.75 o 1 2 0 112.89 95.80 4.74 o 2 2 0 237.63 265.61 3.54 o 3 2 0 28.33 36.47 1.12 o 4 2 0 108.07 128.11 2.78 o 5 2 0 55.86 57.60 2.04 o 6 2 0 719.78 756.31 24.79 o 7 2 0 117.88 126.90 4.40 o 8 2 0 6.69 6.78 1.38 o 9 2 0 208.01 217.97 6.35 o 10 2 0 147.92 145.07 5.66 o 11 2 0 209.66 205.03 8.02 o 12 2 0 290.76 270.11 5.15 o 13 2 0 10.22 10.85 0.75 o 14 2 0 26.06 25.53 0.90 o 15 2 0 36.50 37.54 1.53 o 16 2 0 8.73 7.26 1.03 o 17 2 0 22.84 23.51 0.90 o 1 3 0 7.25 10.38 0.60 o 2 3 0 11.20 10.44 0.74 o 3 3 0 27.88 27.84 0.87 o 4 3 0 579.06 654.68 39.96 o 5 3 0 9.54 8.79 0.64 o 6 3 0 45.77 53.10 1.30 o 7 3 0 9.58 11.61 1.16 o 8 3 0 0.22 0.07 2.50 o 9 3 0 19.75 18.71 0.92 o 10 3 0 47.02 46.56 1.39 o 11 3 0 113.84 107.62 4.76 o 12 3 0 1.23 -0.26 3.41 o 13 3 0 0.01 -2.82 2.82 o 14 3 0 0.60 1.41 2.86 o 15 3 0 1.81 3.37 1.12 o 0 4 0 4.10 2.44 3.82 o 1 4 0 48.48 43.75 1.46 o 2 4 0 5.30 3.21 3.93 o 3 4 0 8.08 2.91 2.80 o 4 4 0 7.21 6.18 1.74 o 5 4 0 0.38 0.92 1.49 o 6 4 0 7.89 3.78 2.97 o 7 4 0 31.42 29.52 1.49 o 8 4 0 6.82 4.76 1.14 o 9 4 0 0.04 1.61 2.93 o 10 4 0 1.86 2.83 1.21 o 11 4 0 11.47 13.10 0.90 o 1 5 0 20.31 15.69 1.09 o 2 5 0 4.74 2.92 1.42 o 3 5 0 2.57 3.41 1.34 o -19 1 1 23.33 25.23 1.39 o -18 1 1 0.22 0.00 1.06 o -17 1 1 11.05 14.15 1.17 o -16 1 1 65.38 72.00 2.76 o -15 1 1 6.78 8.19 0.96 o -14 1 1 8.43 8.61 0.85 o -13 1 1 93.23 89.95 3.51 o -12 1 1 66.62 61.67 2.55 o -11 1 1 432.35 392.97 7.34 o -10 1 1 1.65 2.45 2.34 o -9 1 1 10.44 13.30 0.64 o -8 1 1 0.48 -1.17 2.13 o -7 1 1 288.15 285.25 5.10 o -6 1 1 89.00 71.44 2.66 o -5 1 1 709.39 825.14 7.04 o -4 1 1 56.98 75.24 2.56 o -3 1 1 968.80 1064.10 6.85 o -2 1 1 741.52 883.77 5.91 o -1 1 1 1488.59 1604.34 7.92 o 0 1 1 6537.95 7165.45 51.88 o 1 1 1 3220.73 4030.78 12.61 o 2 1 1 414.35 537.84 4.98 o 3 1 1 1335.39 1471.68 8.38 o 4 1 1 309.16 337.70 4.66 o 5 1 1 0.01 -1.81 1.81 o 6 1 1 1698.36 1762.33 11.25 o 7 1 1 35.24 33.84 1.48 o 8 1 1 3.11 3.50 2.12 o 9 1 1 18.77 17.72 0.75 o 10 1 1 20.55 27.69 1.27 o 11 1 1 151.40 136.81 4.78 o 12 1 1 277.56 268.57 6.69 o 13 1 1 35.10 35.78 1.27 o 14 1 1 61.74 61.91 2.76 o 15 1 1 21.24 21.77 1.17 o 16 1 1 7.52 4.14 3.82 o 17 1 1 0.03 2.12 3.40 o 18 1 1 31.53 34.86 1.70 o -18 2 1 4.30 1.81 4.26 o -17 2 1 5.69 5.53 1.18 o -16 2 1 0.03 3.51 3.62 o -15 2 1 0.80 3.40 3.40 o -14 2 1 4.17 3.51 3.40 o -13 2 1 19.23 16.81 0.96 o -12 2 1 50.59 55.24 2.03 o -11 2 1 224.09 230.14 6.49 o -10 2 1 47.35 48.66 1.91 o -9 2 1 196.90 230.79 5.97 o -8 2 1 0.02 0.54 0.75 o -7 2 1 383.64 450.21 7.25 o -6 2 1 185.07 224.40 5.23 o -5 2 1 64.20 65.50 2.78 o -4 2 1 159.46 200.27 4.49 o -3 2 1 146.70 145.89 3.98 o -1 2 1 765.57 858.22 8.09 o 0 2 1 1012.09 1039.01 8.91 o 1 2 1 2.83 0.96 2.12 o 2 2 1 174.22 183.23 4.56 o 3 2 1 80.36 89.63 3.50 o 4 2 1 16.41 14.96 0.75 o 5 2 1 420.29 434.92 6.79 o 6 2 1 202.43 180.19 4.99 o 7 2 1 71.63 68.24 2.76 o 8 2 1 35.53 34.28 1.38 o 9 2 1 0.61 2.12 2.76 o 10 2 1 210.04 219.96 6.15 o 11 2 1 75.96 65.83 2.55 o 12 2 1 122.30 124.44 4.36 o 13 2 1 196.24 188.39 6.79 o 14 2 1 38.50 39.94 1.81 o 15 2 1 3.61 2.12 3.82 o 16 2 1 3.31 4.88 3.61 o 17 2 1 15.50 19.77 1.27 o -15 3 1 3.25 -0.43 4.37 o -14 3 1 32.31 27.81 1.39 o -13 3 1 10.63 9.80 1.18 o -12 3 1 109.32 113.07 4.26 o -11 3 1 26.06 29.42 1.18 o -10 3 1 1.31 -3.52 3.52 o -9 3 1 13.27 13.01 0.96 o -8 3 1 0.13 0.43 3.10 o -7 3 1 1.02 -2.89 2.99 o -6 3 1 53.51 68.01 2.89 o -5 3 1 43.76 50.14 2.14 o -4 3 1 17.66 20.85 0.97 o -3 3 1 16.11 16.25 0.97 o -2 3 1 6.55 4.80 2.99 o 0 3 1 26.91 28.73 1.27 o 1 3 1 8.11 7.64 0.75 o 2 3 1 18.42 26.94 1.17 o 3 3 1 6.15 7.53 0.85 o 4 3 1 11.37 12.73 0.85 o 5 3 1 65.88 72.49 3.29 o 6 3 1 10.73 10.40 0.96 o 7 3 1 0.40 4.99 2.66 o 8 3 1 3.33 -2.45 3.51 o 9 3 1 89.84 90.36 3.61 o 10 3 1 99.49 108.43 4.36 o 11 3 1 11.05 13.71 1.17 o 12 3 1 43.24 36.33 1.81 o 13 3 1 86.15 82.22 3.18 o 14 3 1 6.89 6.48 3.93 o 15 3 1 0.16 5.31 3.51 o -12 4 1 7.93 4.69 4.48 o -11 4 1 0.34 -0.85 4.48 o -10 4 1 0.09 2.24 3.74 o -9 4 1 0.48 0.21 4.17 o -8 4 1 3.02 3.42 3.96 o -7 4 1 11.89 11.45 1.18 o -6 4 1 5.16 5.58 3.97 o -5 4 1 0.33 4.95 3.33 o -4 4 1 20.46 17.86 1.19 o -3 4 1 10.13 9.85 1.18 o -2 4 1 16.27 18.08 1.17 o -1 4 1 2.11 1.17 4.14 o 0 4 1 21.82 23.55 1.38 o 1 4 1 117.03 113.48 4.66 o 2 4 1 49.90 51.87 2.12 o 3 4 1 0.14 2.54 3.29 o 4 4 1 52.11 43.73 1.38 o 5 4 1 33.07 30.15 1.60 o 6 4 1 0.27 5.20 3.93 o 7 4 1 80.90 80.28 3.18 o 8 4 1 4.77 3.40 4.36 o 9 4 1 14.20 14.87 1.27 o 10 4 1 116.74 101.67 4.15 o 11 4 1 5.60 -1.06 4.78 o -3 5 1 12.73 6.62 5.34 o -2 5 1 4.87 3.18 5.10 o -1 5 1 15.72 14.33 1.48 o 0 5 1 1.35 -3.82 5.09 o 1 5 1 2.17 1.06 4.78 o 2 5 1 10.33 8.17 1.48 o -19 0 2 106.97 124.55 4.58 o -18 0 2 19.83 21.39 1.17 o -17 0 2 1.26 0.00 3.61 o -16 0 2 75.17 75.11 3.19 o -15 0 2 255.68 268.06 7.34 o -14 0 2 281.64 266.33 6.91 o -13 0 2 1348.96 1179.76 12.76 o -12 0 2 2.90 -2.55 2.55 o -11 0 2 1389.78 1158.12 11.27 o -10 0 2 392.45 335.22 5.95 o -9 0 2 67.75 60.20 2.45 o -8 0 2 1.02 2.76 2.02 o -7 0 2 367.28 342.57 4.89 o -6 0 2 2772.78 2553.39 11.60 o -5 0 2 1717.85 1546.51 8.32 o -4 0 2 32.25 27.98 1.18 o -3 0 2 449.59 452.59 3.75 o -1 0 2 3091.74 2427.08 19.02 o 0 0 2 112.68 100.04 1.81 o 1 0 2 3335.74 3189.30 25.03 o 3 0 2 0.11 -0.75 1.59 o 4 0 2 5613.13 5699.23 46.54 o 6 0 2 2406.66 2261.54 12.09 o 7 0 2 193.31 184.29 4.14 o 8 0 2 22.37 24.07 1.38 o 9 0 2 86.82 92.70 3.50 o 10 0 2 53.46 51.98 2.12 o 11 0 2 3.13 1.60 2.33 o 12 0 2 70.16 62.18 2.33 o 13 0 2 58.37 54.23 2.23 o 14 0 2 14.42 11.89 0.96 o 15 0 2 35.34 31.75 1.27 o 16 0 2 29.23 26.55 1.17 o 17 0 2 13.53 11.90 1.06 o 18 0 2 0.77 2.87 3.51 o -19 1 2 10.84 10.54 1.28 o -18 1 2 0.33 1.49 4.15 o -17 1 2 4.62 2.45 3.83 o -16 1 2 71.20 71.64 3.09 o -15 1 2 58.31 58.75 2.34 o -14 1 2 78.87 81.52 2.98 o -13 1 2 6.34 3.40 2.88 o -12 1 2 46.81 45.77 1.81 o -11 1 2 350.45 352.86 6.71 o -10 1 2 421.21 426.81 7.03 o -9 1 2 56.70 47.61 1.92 o -8 1 2 37.91 33.57 1.39 o -7 1 2 71.83 70.69 2.98 o -6 1 2 1500.48 1591.29 10.36 o -5 1 2 796.29 940.19 7.49 o -4 1 2 461.07 538.49 5.36 o -3 1 2 25.35 33.57 1.50 o -2 1 2 2076.58 2115.48 9.24 o -1 1 2 7487.62 9860.59 55.45 o 0 1 2 323.40 438.66 4.24 o 1 1 2 4496.05 5710.39 45.07 o 2 1 2 22.30 23.10 0.85 o 3 1 2 228.02 208.63 3.71 o 4 1 2 255.40 294.63 4.45 o 5 1 2 25.99 37.00 1.48 o 6 1 2 179.04 184.51 4.24 o 7 1 2 0.01 0.53 2.23 o 8 1 2 111.11 116.04 3.93 o 9 1 2 0.09 -0.75 2.23 o 10 1 2 133.16 122.21 4.45 o 11 1 2 3.05 -0.96 2.54 o 12 1 2 55.42 51.37 2.02 o 13 1 2 69.70 65.38 3.08 o 14 1 2 17.01 14.55 1.06 o 15 1 2 0.55 -3.61 3.61 o 16 1 2 0.42 -1.91 3.82 o 17 1 2 6.12 9.56 1.17 o 18 1 2 0.85 -0.64 3.82 o -18 2 2 1.13 -0.43 4.05 o -17 2 2 18.26 18.86 1.28 o -16 2 2 4.70 -0.54 4.26 o -15 2 2 10.57 8.84 1.06 o -14 2 2 18.54 18.54 1.06 o -13 2 2 42.17 36.65 1.70 o -12 2 2 64.51 62.88 2.98 o -11 2 2 4.55 4.05 0.85 o -10 2 2 10.09 10.66 0.85 o -9 2 2 7.85 7.15 0.75 o -8 2 2 16.84 13.99 0.85 o -6 2 2 0.40 -0.11 2.35 o -5 2 2 585.45 735.94 8.48 o -4 2 2 34.83 42.48 1.72 o -3 2 2 215.31 283.93 5.17 o -2 2 2 501.31 583.40 6.95 o -1 2 2 775.27 909.57 8.62 o 0 2 2 242.16 224.30 4.56 o 1 2 2 188.71 249.37 4.87 o 2 2 2 106.63 121.60 3.81 o 3 2 2 239.72 289.00 5.51 o 4 2 2 32.48 35.41 1.59 o 5 2 2 39.18 43.90 1.70 o 6 2 2 35.67 39.56 1.38 o 7 2 2 2.95 4.99 0.75 o 8 2 2 1.45 0.42 2.54 o 9 2 2 0.45 -2.76 2.76 o 10 2 2 42.97 46.16 1.91 o 11 2 2 148.16 146.45 5.51 o 12 2 2 4.97 3.61 3.39 o 13 2 2 15.76 13.80 1.06 o 14 2 2 4.73 4.24 1.06 o 15 2 2 68.67 73.70 2.97 o 16 2 2 52.64 52.47 2.45 o 17 2 2 16.39 16.05 1.39 o -16 3 2 1.95 2.03 4.05 o -15 3 2 13.35 12.05 1.28 o -14 3 2 14.40 13.86 1.18 o -13 3 2 1.72 -3.84 3.84 o -12 3 2 2.44 2.46 3.52 o -11 3 2 7.66 6.51 0.96 o -10 3 2 18.52 18.58 1.07 o -9 3 2 50.75 45.20 2.25 o -8 3 2 5.71 8.66 0.97 o -7 3 2 64.57 72.28 2.89 o -6 3 2 97.66 102.76 3.97 o -5 3 2 1.87 0.33 2.90 o -4 3 2 20.57 23.45 1.29 o -3 3 2 4.70 2.36 3.00 o -2 3 2 14.38 18.87 0.96 o -1 3 2 4.19 1.91 2.66 o 0 3 2 19.87 25.46 1.27 o 1 3 2 20.59 23.97 1.06 o 2 3 2 80.76 104.54 3.71 o 3 3 2 4.38 5.41 3.18 o 4 3 2 17.50 16.44 0.96 o 5 3 2 75.26 75.21 2.66 o 6 3 2 1.00 2.02 0.85 o 7 3 2 40.00 36.72 1.60 o 8 3 2 137.46 136.57 5.63 o 9 3 2 3.17 3.82 3.39 o 10 3 2 279.06 272.27 8.28 o 11 3 2 71.97 70.60 2.76 o 12 3 2 132.50 125.71 5.42 o 13 3 2 22.10 19.32 1.27 o 14 3 2 5.92 3.40 1.17 o -12 4 2 2.62 1.28 4.71 o -11 4 2 1.92 -4.48 4.48 o -10 4 2 0.07 3.42 4.06 o -9 4 2 3.33 -1.18 4.28 o -8 4 2 1.09 2.04 3.75 o -7 4 2 4.29 0.00 4.18 o -6 4 2 11.97 13.65 1.19 o -5 4 2 4.22 5.16 3.55 o -4 4 2 6.34 7.73 1.07 o -3 4 2 14.62 16.35 1.18 o -2 4 2 0.06 -3.83 3.83 o -1 4 2 0.16 -0.32 3.72 o 0 4 2 31.45 28.74 1.91 o 1 4 2 1.24 -0.75 1.17 o 2 4 2 15.68 13.79 1.17 o 3 4 2 4.38 3.39 1.06 o 4 4 2 0.15 -2.54 3.82 o 5 4 2 229.60 208.18 7.43 o 6 4 2 2.76 -1.48 4.35 o 7 4 2 129.33 119.83 5.63 o 8 4 2 2.99 -3.72 4.57 o 9 4 2 0.82 -1.60 4.35 o 10 4 2 26.71 19.32 1.49 o 11 4 2 4.08 7.33 4.67 o -3 5 2 11.31 10.13 1.49 o -2 5 2 13.85 11.91 1.49 o -1 5 2 1.35 -5.20 5.20 o 0 5 2 1.72 6.05 4.88 o 1 5 2 0.31 3.82 4.66 o 2 5 2 10.05 -0.64 5.20 o -19 1 3 2.65 3.62 1.18 o -18 1 3 122.71 139.58 5.32 o -17 1 3 6.86 7.04 3.73 o -16 1 3 22.33 23.55 1.06 o -15 1 3 53.63 57.95 2.34 o -14 1 3 8.79 4.04 3.19 o -13 1 3 386.04 358.83 7.46 o -12 1 3 540.65 506.80 8.53 o -11 1 3 544.34 519.71 8.20 o -10 1 3 41.86 40.95 1.60 o -9 1 3 278.12 296.38 5.77 o -8 1 3 52.02 45.80 2.03 o -7 1 3 958.36 1037.36 9.08 o -6 1 3 93.49 96.14 3.21 o -5 1 3 595.09 721.02 6.76 o -4 1 3 333.84 367.92 4.73 o -3 1 3 447.77 516.27 5.17 o -2 1 3 443.23 435.90 4.60 o -1 1 3 3975.01 4459.82 13.63 o 0 1 3 92.12 80.06 2.45 o 1 1 3 40.22 58.97 2.33 o 2 1 3 14.64 18.66 0.85 o 3 1 3 200.00 235.98 4.14 o 4 1 3 306.41 286.55 4.77 o 5 1 3 393.57 423.12 5.93 o 6 1 3 393.46 380.74 5.93 o 7 1 3 40.34 32.13 1.38 o 8 1 3 31.59 22.16 0.96 o 9 1 3 0.15 1.91 2.23 o 10 1 3 39.85 30.12 1.17 o 11 1 3 88.60 77.23 2.87 o 12 1 3 101.56 81.59 3.60 o 13 1 3 0.04 2.66 2.97 o 14 1 3 4.24 4.99 3.29 o 15 1 3 0.56 -1.49 3.51 o 16 1 3 33.77 34.93 1.27 o 17 1 3 33.44 37.91 1.38 o -18 2 3 0.08 2.03 4.16 o -17 2 3 29.77 33.80 1.49 o -16 2 3 2.86 -0.54 3.83 o -15 2 3 61.87 65.90 2.24 o -14 2 3 135.84 139.18 5.55 o -13 2 3 38.75 37.13 1.39 o -12 2 3 31.47 32.76 1.60 o -11 2 3 38.82 36.72 1.82 o -10 2 3 28.24 28.08 1.07 o -9 2 3 2.26 1.49 2.56 o -8 2 3 375.67 428.25 7.38 o -7 2 3 108.86 104.77 4.07 o -5 2 3 950.34 1122.43 10.43 o -4 2 3 57.23 57.85 2.36 o -3 2 3 388.44 436.98 6.33 o -2 2 3 43.63 54.27 2.25 o -1 2 3 2544.64 3409.01 16.28 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