#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232823.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_2232823_Fobs loop_ _publ_author_name 'Starosta, Wojciech' 'Leciejewicz, Janusz' _publ_section_title ; catena-Poly[[(6-carboxypyrazine-2-carboxylato)lithium]-\m-aqua] ; _journal_coeditor_code KP2364 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1708 _journal_page_last m1709 _journal_volume 67 _journal_year 2011 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.861 _cell_angle_gamma 90.000 _cell_length_a 3.5346 _cell_length_b 12.5187 _cell_length_c 8.3583 _exptl_crystal_F_000 196.00 _reflns_d_resolution_high 0.7095 _[local]_cod_data_source_file kp2364Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Lipyrd21 in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.12 _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' '-x, -y, -z' 'x, -y-1/2, 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 2 0 0 744.39 744.42 4.60 o 3 0 0 0.01 -0.26 1.41 o 4 0 0 1.51 0.89 0.64 o 1 1 0 1444.42 1401.21 4.34 o 2 1 0 18.67 16.22 0.64 o 3 1 0 2.54 1.53 1.53 o 4 1 0 2.91 2.94 2.04 o 0 2 0 3.53 8.05 0.38 o 1 2 0 905.46 695.88 3.32 o 2 2 0 5.67 7.03 0.38 o 3 2 0 27.64 23.89 0.89 o 4 2 0 3.36 3.83 0.51 o 2 3 0 38.99 38.71 1.53 o 3 3 0 11.67 9.96 0.51 o 4 3 0 5.01 7.54 0.64 o 0 4 0 521.13 490.19 2.94 o 1 4 0 20.73 19.16 0.77 o 2 4 0 63.97 44.71 1.79 o 3 4 0 18.32 17.50 0.77 o 4 4 0 0.24 0.26 1.92 o 1 5 0 107.73 103.23 1.92 o 2 5 0 336.39 322.07 3.45 o 3 5 0 57.67 52.76 2.17 o 4 5 0 27.18 23.38 1.28 o 0 6 0 361.59 394.12 3.19 o 1 6 0 214.08 196.23 2.56 o 2 6 0 81.30 72.18 2.04 o 3 6 0 35.78 33.09 1.28 o 4 6 0 6.42 5.37 0.64 o 1 7 0 44.13 35.26 1.53 o 2 7 0 39.45 36.92 1.53 o 3 7 0 2.16 1.28 1.53 o 4 7 0 2.77 2.81 0.64 o 0 8 0 3.73 -0.13 1.15 o 1 8 0 103.63 101.56 2.17 o 2 8 0 0.35 2.17 1.15 o 3 8 0 2.81 3.58 0.51 o 4 8 0 0.01 -0.26 1.92 o 1 9 0 27.55 29.00 1.02 o 2 9 0 38.01 36.67 1.41 o 3 9 0 0.10 -0.26 1.66 o 4 9 0 3.64 5.11 0.64 o 0 10 0 635.57 627.91 5.11 o 1 10 0 15.43 13.54 0.77 o 2 10 0 122.99 115.62 2.81 o 3 10 0 0.82 2.81 2.94 o 4 10 0 1.52 1.02 2.04 o 1 11 0 573.70 527.11 5.11 o 2 11 0 5.34 4.34 0.51 o 3 11 0 8.03 10.35 1.02 o 0 12 0 234.48 239.28 3.70 o 1 12 0 0.48 0.26 1.41 o 2 12 0 0.02 0.51 1.53 o 3 12 0 4.68 1.53 2.04 o 1 13 0 0.78 1.79 1.53 o 2 13 0 8.28 13.16 1.02 o 3 13 0 4.83 6.00 0.64 o 0 14 0 6.06 2.94 0.51 o 1 14 0 13.45 12.78 0.51 o 2 14 0 11.37 16.22 1.15 o 3 14 0 0.21 1.79 1.92 o 1 15 0 0.23 -0.77 1.66 o 2 15 0 1.40 1.02 1.92 o 0 16 0 9.78 12.65 0.64 o 1 16 0 3.25 3.83 0.51 o 2 16 0 6.46 6.26 0.64 o 1 17 0 1.15 -0.77 1.92 o -4 0 1 7.26 6.00 0.64 o -3 0 1 57.61 50.97 2.04 o -2 0 1 6.07 0.64 1.41 o -1 0 1 1632.98 1517.72 4.47 o 1 0 1 12571.72 12775.41 38.71 o 2 0 1 163.29 182.56 2.56 o 3 0 1 235.93 231.75 3.58 o 4 0 1 3.41 4.22 0.64 o -4 1 1 10.69 11.11 0.64 o -3 1 1 15.02 10.86 0.51 o -2 1 1 205.70 189.33 2.56 o -1 1 1 24.27 22.87 1.02 o 0 1 1 646.05 841.66 36.86 o 1 1 1 879.74 736.50 3.45 o 2 1 1 881.99 811.62 4.85 o 3 1 1 10.96 10.86 0.51 o 4 1 1 8.83 9.71 0.64 o -4 2 1 0.29 1.28 1.92 o -3 2 1 1.12 1.02 1.41 o -2 2 1 9.90 11.63 0.51 o -1 2 1 90.18 121.11 1.66 o 0 2 1 426.18 517.60 1.98 o 1 2 1 120.78 93.64 1.53 o 2 2 1 178.12 157.78 2.43 o 3 2 1 0.54 2.43 1.53 o 4 2 1 5.96 5.24 0.64 o -4 3 1 3.16 1.79 1.92 o -3 3 1 29.39 27.34 1.28 o -2 3 1 54.51 49.95 1.66 o -1 3 1 441.21 407.02 2.81 o 0 3 1 356.68 428.02 11.24 o 1 3 1 143.16 118.17 1.79 o 2 3 1 7.43 6.77 0.38 o 3 3 1 12.08 11.63 0.51 o 4 3 1 3.21 4.85 0.64 o -4 4 1 2.45 1.79 1.92 o -3 4 1 53.89 48.29 1.66 o -2 4 1 71.00 65.79 1.92 o -1 4 1 460.09 421.33 2.94 o 0 4 1 67.84 68.29 1.08 o 1 4 1 107.01 89.94 1.66 o 2 4 1 22.56 19.04 0.89 o 3 4 1 1.13 0.77 1.53 o 4 4 1 5.89 4.98 0.64 o -4 5 1 0.08 0.77 1.92 o -3 5 1 47.74 43.18 1.66 o -2 5 1 222.34 197.12 2.81 o -1 5 1 822.48 863.36 4.47 o 0 5 1 159.55 199.14 6.77 o 2 5 1 0.17 -1.15 1.15 o 3 5 1 49.01 43.82 1.79 o 4 5 1 12.44 11.24 0.64 o -4 6 1 0.42 -1.41 2.04 o -3 6 1 0.57 0.64 1.53 o -2 6 1 133.30 122.52 2.43 o -1 6 1 132.03 120.60 2.17 o 0 6 1 924.44 1056.60 34.17 o 1 6 1 114.40 101.44 2.04 o 2 6 1 14.52 14.05 0.51 o 3 6 1 31.38 26.45 1.15 o 4 6 1 9.91 9.20 0.64 o -4 7 1 8.09 8.30 0.64 o -3 7 1 2.15 0.38 1.53 o -2 7 1 0.51 0.38 0.38 o -1 7 1 42.17 43.44 1.66 o 0 7 1 32.09 22.15 0.89 o 1 7 1 11.95 12.39 0.51 o 2 7 1 35.32 32.32 1.28 o 3 7 1 4.45 6.26 0.51 o 4 7 1 1.22 2.43 1.92 o -4 8 1 0.19 -0.64 0.64 o -3 8 1 6.24 5.62 0.51 o -2 8 1 0.17 -1.15 1.28 o -1 8 1 0.31 1.28 0.38 o 0 8 1 58.23 55.14 1.26 o 1 8 1 23.33 19.55 0.77 o 2 8 1 42.31 40.50 1.79 o 3 8 1 0.05 -1.79 1.79 o 4 8 1 1.39 -1.02 2.04 o -4 9 1 0.06 2.17 2.04 o -3 9 1 21.20 20.70 0.77 o -2 9 1 3.17 4.47 0.38 o -1 9 1 95.85 88.02 2.17 o 0 9 1 121.63 137.10 1.81 o 1 9 1 18.10 18.27 0.77 o 2 9 1 1.48 0.64 1.41 o 3 9 1 8.81 12.14 0.89 o 4 9 1 2.51 3.19 0.64 o -4 10 1 10.22 9.45 0.64 o -3 10 1 13.56 18.40 1.02 o -2 10 1 6.00 7.54 0.51 o -1 10 1 122.01 111.27 2.56 o 0 10 1 46.89 44.27 1.26 o 1 10 1 353.97 327.05 3.96 o 2 10 1 2.07 0.38 1.53 o 3 10 1 73.72 94.03 3.83 o -3 11 1 4.05 5.49 1.02 o -2 11 1 3.53 2.43 1.66 o -1 11 1 0.16 -0.77 1.28 o 0 11 1 432.41 417.51 3.16 o 1 11 1 63.59 59.15 2.30 o 2 11 1 373.55 339.95 4.73 o 3 11 1 10.26 13.93 1.15 o -3 12 1 1.36 4.73 3.45 o -2 12 1 2.54 0.13 1.66 o -1 12 1 26.60 24.53 1.02 o 0 12 1 0.01 1.21 1.21 o 1 12 1 126.96 122.26 2.94 o 2 12 1 6.56 5.11 0.51 o 3 12 1 6.09 2.43 2.17 o -3 13 1 0.81 -0.51 1.92 o -2 13 1 25.87 19.67 1.15 o -1 13 1 7.92 8.69 0.51 o 0 13 1 16.88 19.38 0.52 o 1 13 1 3.74 3.19 0.51 o 2 13 1 1.74 2.17 3.19 o 3 13 1 3.45 2.68 0.64 o -3 14 1 8.76 10.60 0.64 o -2 14 1 1.35 3.83 3.32 o -1 14 1 20.32 20.31 0.89 o 0 14 1 16.04 19.23 0.58 o 1 14 1 1.67 0.64 1.66 o 2 14 1 3.83 3.58 3.45 o -2 15 1 18.15 18.01 0.64 o -1 15 1 1.36 1.79 1.79 o 0 15 1 0.41 1.08 1.41 o 1 15 1 0.02 1.15 1.66 o 2 15 1 0.38 1.28 1.92 o -2 16 1 25.07 31.56 1.28 o -1 16 1 4.35 4.09 0.51 o 0 16 1 14.93 13.36 0.49 o 1 16 1 6.90 5.49 0.64 o -1 17 1 26.64 27.08 1.02 o 0 17 1 0.42 -0.69 1.31 o 1 17 1 1.48 -1.53 1.92 o -4 0 2 95.62 103.10 3.58 o -3 0 2 3.41 3.58 0.38 o -2 0 2 710.79 676.84 4.34 o -1 0 2 335.37 293.32 2.30 o 0 0 2 416.61 555.94 46.25 o 1 0 2 0.07 1.79 1.02 o 2 0 2 1095.12 1017.05 5.62 o 3 0 2 176.74 186.27 3.45 o 4 0 2 76.26 88.15 3.70 o -4 1 2 3.67 2.56 2.17 o -3 1 2 48.43 45.10 2.04 o -2 1 2 0.77 2.30 0.38 o -1 1 2 269.86 284.13 2.30 o 0 1 2 103.04 129.57 2.04 o 1 1 2 134.19 114.98 1.79 o 2 1 2 242.67 217.95 2.81 o 3 1 2 202.10 189.97 3.45 o 4 1 2 7.60 2.43 2.30 o -4 2 2 1.10 -0.77 1.92 o -3 2 2 0.27 1.66 1.41 o -2 2 2 11.22 15.20 0.64 o -1 2 2 197.64 223.31 2.17 o 0 2 2 618.16 818.40 10.35 o 1 2 2 27.36 26.96 1.15 o 2 2 2 188.73 180.77 2.68 o 3 2 2 2.65 2.81 1.53 o 4 2 2 3.90 3.07 0.64 o -4 3 2 2.74 2.81 0.51 o -3 3 2 2.17 0.13 1.53 o -2 3 2 21.27 23.51 1.02 o -1 3 2 524.64 661.89 3.58 o 0 3 2 959.57 1203.25 13.61 o 1 3 2 32.53 39.86 1.41 o 2 3 2 14.65 12.14 0.51 o 3 3 2 3.17 2.81 1.53 o 4 3 2 5.88 7.41 0.64 o -4 4 2 0.02 -0.89 2.04 o -3 4 2 5.03 4.47 0.51 o -2 4 2 421.07 375.21 3.58 o -1 4 2 246.49 270.58 2.56 o 0 4 2 451.00 493.05 14.63 o 1 4 2 54.23 54.81 1.66 o 2 4 2 0.38 1.92 1.15 o 3 4 2 1.88 -0.64 1.66 o 4 4 2 0.00 -1.79 2.04 o -4 5 2 17.79 17.89 0.64 o -3 5 2 2.61 1.53 1.53 o -2 5 2 11.37 12.65 0.64 o -1 5 2 168.21 193.42 2.43 o 0 5 2 746.07 877.31 12.97 o 1 5 2 0.01 -1.28 1.28 o 2 5 2 23.84 22.36 0.89 o 3 5 2 1.26 1.28 0.51 o 4 5 2 2.09 0.89 2.04 o -4 6 2 0.99 -2.17 2.17 o -3 6 2 0.12 -1.02 1.53 o -2 6 2 6.40 7.15 0.38 o -1 6 2 379.18 424.14 3.45 o 0 6 2 135.32 146.03 5.43 o 1 6 2 687.91 655.00 4.47 o 2 6 2 5.07 4.22 0.38 o 3 6 2 0.48 0.64 1.53 o 4 6 2 6.03 6.52 0.64 o -4 7 2 0.04 0.00 0.51 o -3 7 2 28.39 26.70 1.15 o -2 7 2 16.53 13.80 0.51 o -1 7 2 44.87 46.89 1.66 o 0 7 2 10.06 14.45 0.38 o 1 7 2 34.61 33.98 1.15 o 2 7 2 0.01 0.77 1.28 o 3 7 2 4.94 6.00 0.51 o 4 7 2 0.16 -2.17 2.17 o -4 8 2 0.30 0.38 1.79 o -3 8 2 0.36 0.89 1.53 o -2 8 2 52.13 47.40 1.92 o -1 8 2 8.03 6.77 0.38 o 0 8 2 3.28 2.06 1.34 o 1 8 2 15.10 11.63 0.38 o 2 8 2 43.10 42.67 1.92 o 3 8 2 5.53 7.03 0.77 o 4 8 2 0.14 0.13 2.04 o -4 9 2 0.02 0.38 2.04 o -2 9 2 50.11 43.18 1.92 o -1 9 2 0.34 -1.15 1.15 o 0 9 2 76.93 85.66 2.43 o 1 9 2 81.36 73.33 2.17 o 2 9 2 11.54 12.26 0.51 o 3 9 2 3.85 7.54 0.89 o 4 9 2 0.49 0.64 2.30 o -4 10 2 7.73 6.52 0.64 o -3 10 2 19.25 30.15 1.02 o -2 10 2 74.89 56.34 2.17 o -1 10 2 31.36 31.04 1.28 o 0 10 2 57.82 54.59 1.53 o 1 10 2 47.20 41.26 1.79 o 2 10 2 75.31 71.16 2.56 o 3 10 2 21.98 27.59 1.53 o -3 11 2 59.99 82.15 3.70 o -2 11 2 0.13 -1.53 1.53 o -1 11 2 14.29 11.75 0.51 o 0 11 2 0.44 -0.64 1.15 o 1 11 2 168.10 159.69 3.19 o 2 11 2 79.72 74.99 2.68 o 3 11 2 115.91 143.72 6.26 o -3 12 2 2.64 0.89 2.04 o -2 12 2 0.19 0.64 1.66 o -1 12 2 0.67 0.64 1.53 o 0 12 2 74.44 79.46 1.81 o 1 12 2 0.00 -1.53 1.53 o 2 12 2 20.37 20.70 0.64 o 3 12 2 13.41 10.99 0.64 o -3 13 2 1.23 0.77 2.17 o -2 13 2 1.94 2.94 0.51 o -1 13 2 30.68 23.63 1.15 o 0 13 2 1.22 1.18 1.02 o 1 13 2 25.67 25.42 1.02 o 2 13 2 2.89 3.32 3.45 o 3 13 2 0.98 -0.26 2.04 o -3 14 2 1.04 3.19 2.04 o -2 14 2 35.00 45.22 2.04 o -1 14 2 2.41 1.79 0.51 o 0 14 2 21.71 24.40 2.81 o 1 14 2 9.24 11.63 0.51 o 2 14 2 0.10 -1.79 1.79 o -2 15 2 28.34 27.08 1.28 o -1 15 2 56.29 61.45 2.56 o 0 15 2 0.47 1.30 1.22 o 1 15 2 2.11 -0.51 1.79 o 2 15 2 0.05 -1.92 1.92 o -2 16 2 0.01 0.89 0.51 o -1 16 2 33.20 36.15 1.41 o 0 16 2 0.21 1.12 0.51 o 1 16 2 19.62 18.40 0.64 o -1 17 2 1.56 2.94 1.92 o 0 17 2 28.70 39.77 2.56 o -4 0 3 7.35 9.84 0.64 o -3 0 3 341.11 284.89 3.83 o -2 0 3 0.87 -1.28 1.28 o -1 0 3 1752.09 1901.11 6.00 o 0 0 3 219.62 230.62 2.30 o 1 0 3 16.04 20.57 0.89 o 2 0 3 25.61 30.92 1.28 o 3 0 3 82.77 81.38 2.56 o 4 0 3 80.37 90.19 3.96 o -4 1 3 0.04 -1.53 2.04 o -3 1 3 0.27 1.15 0.38 o -2 1 3 197.73 198.66 2.68 o -1 1 3 102.38 121.75 1.79 o 0 1 3 96.65 132.42 1.26 o 1 1 3 12.27 7.67 0.38 o 2 1 3 13.09 11.50 0.38 o 3 1 3 37.34 39.73 1.53 o 4 1 3 18.33 17.25 0.77 o -4 2 3 4.64 3.83 0.51 o -3 2 3 7.96 9.07 0.51 o -2 2 3 44.28 51.10 1.66 o -1 2 3 0.01 1.79 1.02 o 0 2 3 321.48 380.26 1.90 o 1 2 3 359.08 326.79 2.94 o 2 2 3 13.90 17.50 0.77 o 3 2 3 50.28 47.40 2.04 o 4 2 3 1.01 -0.13 2.17 o -4 3 3 1.03 3.32 1.92 o -3 3 3 18.59 19.04 1.02 o -2 3 3 0.07 0.89 1.15 o -1 3 3 2.80 -1.15 1.15 o 0 3 3 1505.84 1947.55 27.85 o 1 3 3 220.04 208.62 2.56 o 2 3 3 2.74 5.24 0.38 o 3 3 3 0.59 1.41 1.53 o 4 3 3 0.26 -0.77 2.04 o -4 4 3 19.10 18.27 0.77 o -3 4 3 1.57 2.56 1.53 o -2 4 3 46.91 49.06 1.66 o -1 4 3 545.72 675.82 4.09 o 0 4 3 60.65 63.83 1.26 o 1 4 3 141.78 133.38 2.17 o 2 4 3 0.09 -1.28 1.28 o 3 4 3 0.37 -1.66 1.66 o 4 4 3 0.40 1.41 1.92 o -4 5 3 56.33 63.88 2.56 o -3 5 3 79.14 79.46 2.56 o -2 5 3 13.63 14.82 0.64 o -1 5 3 5.35 4.34 0.38 o 1 5 3 355.69 345.96 3.32 o 2 5 3 24.14 21.21 1.02 o 3 5 3 24.56 23.51 0.89 o 4 5 3 0.22 1.79 1.92 o -4 6 3 88.37 89.43 3.32 o -3 6 3 3.17 1.92 1.66 o -2 6 3 2.84 -0.38 1.41 o -1 6 3 0.10 -0.26 1.15 o 0 6 3 195.11 245.88 16.99 o 1 6 3 23.58 15.84 0.51 o 2 6 3 147.02 127.63 2.68 o 3 6 3 2.43 2.81 0.51 o 4 6 3 0.18 0.64 2.04 o -4 7 3 0.78 -2.04 2.04 o -3 7 3 0.07 0.77 1.53 o -2 7 3 69.07 68.60 2.04 o -1 7 3 151.89 145.77 2.43 o 0 7 3 233.20 281.69 14.63 o 1 7 3 5.33 4.73 0.38 o 2 7 3 14.00 15.33 0.77 o 3 7 3 4.68 4.73 0.77 o 4 7 3 0.01 -2.04 2.04 o -4 8 3 0.88 0.51 1.92 o -3 8 3 2.41 -0.89 1.79 o -2 8 3 0.95 -1.41 1.41 o -1 8 3 54.58 57.49 1.79 o 0 8 3 1.33 1.42 0.36 o 1 8 3 2.57 2.17 0.38 o 2 8 3 5.71 5.11 0.51 o 3 8 3 17.57 24.78 0.89 o 4 8 3 0.60 -2.04 2.17 o -4 9 3 3.17 3.32 2.17 o -3 9 3 0.45 1.28 2.68 o -2 9 3 18.44 19.67 0.64 o -1 9 3 72.61 66.43 2.04 o 0 9 3 47.15 41.23 1.22 o 1 9 3 8.69 8.69 0.38 o 2 9 3 23.05 21.85 1.02 o 3 9 3 2.79 3.45 3.19 o -4 10 3 0.07 2.17 2.17 o -3 10 3 13.56 18.65 1.02 o -2 10 3 24.81 25.04 1.02 o -1 10 3 141.24 106.93 2.56 o 0 10 3 24.98 24.35 0.72 o 1 10 3 28.67 24.91 0.89 o 2 10 3 28.45 24.02 1.15 o 3 10 3 9.36 11.24 1.02 o -3 11 3 0.05 1.28 3.19 o -2 11 3 163.77 143.21 3.19 o -1 11 3 12.34 12.52 0.51 o 0 11 3 63.42 54.97 2.75 o 1 11 3 0.04 1.15 1.41 o 2 11 3 36.90 34.62 1.53 o 3 11 3 36.98 33.47 1.53 o -3 12 3 17.44 13.41 0.64 o -2 12 3 11.51 11.11 0.51 o -1 12 3 0.09 -0.77 1.53 o 0 12 3 2.11 -1.08 1.08 o 1 12 3 45.09 44.46 2.04 o 2 12 3 0.01 -1.79 1.79 o 3 12 3 0.60 0.64 2.04 o -3 13 3 4.87 5.11 0.64 o -2 13 3 0.70 1.53 1.66 o -1 13 3 5.36 5.62 0.51 o 0 13 3 7.56 8.51 0.36 o 1 13 3 0.92 1.41 0.51 o 2 13 3 14.57 16.22 1.15 o -2 14 3 0.94 1.79 1.79 o -1 14 3 51.10 49.19 2.04 o 0 14 3 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