#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202083.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_2202083_Fobs loop_ _publ_author_name 'Rajagopal, K.' 'Tamilselvi, V.' 'Krishnakumar, R. V.' 'Natarajan, S.' _publ_section_title ; Pyridinium oxalate(1--) oxalic acid dihydrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o742 _journal_page_last o744 _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 84.363 _cell_angle_beta 79.543 _cell_angle_gamma 74.711 _cell_length_a 6.9917 _cell_length_b 9.5390 _cell_length_c 10.0977 _exptl_crystal_F_000 308.00 _reflns_d_resolution_high 0.8418 _[local]_cod_data_source_file na6224Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PRIOX IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.97 _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 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0 19.81 24.10 0.70 o 7 2 0 6.80 7.37 0.52 o 8 2 0 34.05 35.11 0.99 o -7 3 0 0.51 1.67 0.73 o -6 3 0 19.88 20.36 0.64 o -5 3 0 10.58 9.88 0.49 o -4 3 0 2.34 1.73 0.59 o -3 3 0 45.99 55.88 1.21 o -2 3 0 2.64 2.68 0.24 o -1 3 0 79.69 86.57 1.14 o 0 3 0 1.71 2.74 0.14 o 1 3 0 933.78 868.21 13.20 o 2 3 0 0.68 0.27 0.26 o 3 3 0 368.21 392.87 2.56 o 4 3 0 2.98 3.49 0.29 o 5 3 0 41.03 47.22 1.24 o 6 3 0 151.08 165.09 2.41 o 7 3 0 2.63 2.47 0.45 o 8 3 0 47.33 44.68 1.34 o -6 4 0 13.68 15.22 0.63 o -5 4 0 11.27 13.02 0.56 o -4 4 0 214.29 234.65 2.77 o -3 4 0 16.32 17.52 0.49 o -2 4 0 196.66 192.39 2.06 o -1 4 0 2.77 1.39 0.23 o 0 4 0 241.64 262.60 1.73 o 1 4 0 0.08 0.59 0.33 o 2 4 0 569.45 603.75 3.02 o 3 4 0 110.58 116.21 1.53 o 4 4 0 12.51 12.46 0.39 o 5 4 0 224.70 255.40 2.79 o 6 4 0 0.00 -0.49 0.49 o 7 4 0 1.39 3.27 0.44 o 8 4 0 3.64 4.96 0.53 o -6 5 0 8.20 8.81 0.59 o -5 5 0 0.20 1.43 0.76 o -4 5 0 406.89 442.24 4.08 o -3 5 0 0.45 1.36 0.56 o -2 5 0 9.82 11.35 0.39 o -1 5 0 16.86 18.40 0.58 o 0 5 0 1730.33 2009.42 18.95 o 1 5 0 2.06 2.90 0.25 o 2 5 0 10.51 13.39 0.40 o 3 5 0 105.69 109.61 1.55 o 4 5 0 60.87 54.54 1.29 o 5 5 0 2.01 1.36 0.61 o 6 5 0 13.57 13.89 0.55 o 7 5 0 18.14 17.60 0.62 o -5 6 0 4.90 5.44 0.54 o -4 6 0 160.78 177.42 2.84 o -3 6 0 0.79 0.70 0.62 o -2 6 0 135.88 135.15 2.10 o -1 6 0 28.03 27.34 0.78 o 0 6 0 1154.78 1274.22 3.92 o 1 6 0 0.80 1.11 0.46 o 2 6 0 99.93 104.59 1.58 o 3 6 0 37.07 36.43 1.05 o 4 6 0 139.46 142.76 2.08 o 5 6 0 2.57 2.09 0.71 o 6 6 0 0.45 2.32 0.73 o 7 6 0 11.86 13.46 0.62 o -4 7 0 11.50 13.51 0.64 o -3 7 0 239.18 269.05 3.39 o -2 7 0 147.01 139.38 2.29 o -1 7 0 428.40 432.92 3.63 o 0 7 0 91.33 94.00 1.24 o 1 7 0 233.62 238.38 2.59 o 2 7 0 46.24 32.38 0.96 o 3 7 0 57.67 58.07 1.43 o 4 7 0 40.66 37.37 1.10 o 5 7 0 8.19 7.09 0.48 o 6 7 0 480.98 508.03 4.66 o 7 7 0 0.85 0.52 0.69 o -4 8 0 13.14 16.22 0.70 o -3 8 0 47.74 44.42 1.29 o -2 8 0 26.97 22.54 0.67 o -1 8 0 29.98 26.70 0.80 o 0 8 0 4.46 4.71 0.30 o 1 8 0 661.47 660.00 4.65 o 2 8 0 58.24 50.88 1.43 o 3 8 0 69.97 70.26 1.62 o 4 8 0 0.00 -0.24 0.42 o 5 8 0 143.56 142.05 2.54 o 6 8 0 110.97 117.77 2.45 o 7 8 0 7.47 7.16 0.60 o -3 9 0 5.57 6.13 0.56 o -2 9 0 76.23 65.79 1.94 o -1 9 0 23.66 21.96 0.69 o 0 9 0 32.61 32.15 1.95 o 1 9 0 7.26 5.19 0.50 o 2 9 0 10.28 10.62 0.55 o 3 9 0 279.07 267.30 3.27 o 4 9 0 0.05 0.45 0.59 o 5 9 0 13.81 15.71 0.64 o 6 9 0 15.25 14.43 0.69 o -1 10 0 36.00 29.85 0.95 o 0 10 0 55.59 52.75 2.18 o 1 10 0 6.42 5.52 0.51 o 2 10 0 15.02 14.72 0.64 o 3 10 0 130.13 123.95 2.44 o 4 10 0 14.83 13.32 0.64 o 5 10 0 2.99 4.83 0.51 o 1 11 0 8.07 8.12 0.61 o 2 11 0 16.85 17.79 0.68 o 3 11 0 26.14 22.85 0.74 o -3 -11 1 24.03 20.39 0.73 o -2 -11 1 0.18 -0.07 0.35 o -1 -11 1 2.04 2.03 0.84 o -5 -10 1 2.73 1.24 0.85 o -4 -10 1 6.47 6.30 0.53 o -3 -10 1 10.16 10.41 0.58 o -2 -10 1 173.99 167.75 2.84 o -1 -10 1 142.55 126.05 2.54 o 0 -10 1 0.55 -0.11 0.65 o 1 -10 1 0.24 -0.57 0.57 o -6 -9 1 159.35 154.46 2.89 o -5 -9 1 14.89 13.82 0.65 o -4 -9 1 13.72 12.13 0.61 o -3 -9 1 6.07 5.92 0.49 o -2 -9 1 757.75 750.13 5.31 o -1 -9 1 18.05 16.12 0.62 o 0 -9 1 76.31 75.16 1.68 o 1 -9 1 107.91 97.88 2.17 o 2 -9 1 50.21 46.82 1.46 o 3 -9 1 45.64 44.63 1.38 o -6 -8 1 46.56 49.00 1.49 o -5 -8 1 38.97 39.81 1.10 o -4 -8 1 365.99 370.33 3.73 o -3 -8 1 0.21 0.32 0.50 o -2 -8 1 18.69 16.83 0.56 o -1 -8 1 0.06 0.49 0.53 o 0 -8 1 47.29 47.30 0.89 o 1 -8 1 169.55 155.46 2.50 o 2 -8 1 112.57 110.40 2.17 o 3 -8 1 44.83 47.97 1.47 o 4 -8 1 0.14 1.68 0.82 o -7 -7 1 0.41 -0.36 0.58 o -6 -7 1 16.58 17.57 0.65 o -5 -7 1 4.61 6.30 0.49 o -4 -7 1 26.08 26.07 0.82 o -3 -7 1 197.36 198.73 2.46 o -2 -7 1 75.31 69.62 1.45 o -1 -7 1 73.00 72.07 1.53 o 0 -7 1 11.32 12.87 0.34 o 1 -7 1 64.21 60.11 1.50 o 2 -7 1 43.85 41.04 1.20 o 3 -7 1 0.22 -0.20 0.43 o 4 -7 1 164.81 185.15 3.07 o -7 -6 1 9.07 9.46 0.57 o -6 -6 1 16.31 17.41 0.62 o -5 -6 1 0.16 0.59 0.56 o -4 -6 1 6.61 7.30 0.40 o -3 -6 1 0.08 1.54 0.29 o -2 -6 1 126.91 126.08 1.74 o -1 -6 1 290.31 316.10 2.76 o 0 -6 1 22.45 20.16 0.43 o 1 -6 1 365.99 353.91 3.04 o 2 -6 1 4.00 5.22 0.38 o 3 -6 1 39.64 42.42 1.22 o 4 -6 1 215.06 228.42 3.12 o 5 -6 1 47.91 45.37 1.30 o -7 -5 1 0.03 -0.43 0.54 o -6 -5 1 18.16 17.82 0.57 o -5 -5 1 3.57 5.09 0.41 o -4 -5 1 5.75 6.72 0.38 o -3 -5 1 220.81 230.49 2.26 o -2 -5 1 4.95 4.96 0.29 o -1 -5 1 644.86 737.87 3.69 o 0 -5 1 166.49 187.20 1.86 o 1 -5 1 340.53 354.95 2.80 o 2 -5 1 16.39 17.17 0.51 o 3 -5 1 98.67 108.71 1.88 o 4 -5 1 64.74 71.62 1.75 o 5 -5 1 66.13 67.79 1.86 o 6 -5 1 4.65 4.47 0.56 o -7 -4 1 3.38 3.70 0.47 o -6 -4 1 42.53 46.38 1.27 o -5 -4 1 3.22 4.44 0.35 o -4 -4 1 38.57 39.90 1.06 o -3 -4 1 55.10 51.02 1.06 o -2 -4 1 2381.49 2608.49 28.31 o -1 -4 1 785.19 861.29 3.61 o 0 -4 1 59.70 56.09 1.21 o 1 -4 1 406.86 433.42 2.69 o 2 -4 1 101.17 108.60 1.55 o 3 -4 1 3.49 2.69 0.32 o 4 -4 1 2.64 2.96 0.41 o 5 -4 1 22.15 23.19 0.68 o 6 -4 1 1.86 1.14 0.81 o -8 -3 1 5.31 5.78 0.59 o -7 -3 1 1.79 2.39 0.74 o -6 -3 1 300.60 310.81 3.30 o -5 -3 1 4.29 4.69 0.38 o -4 -3 1 12.30 24.35 0.73 o -3 -3 1 5.20 5.54 0.26 o -2 -3 1 2690.23 2845.40 26.87 o -1 -3 1 63.36 67.35 0.90 o 0 -3 1 262.90 263.82 1.26 o 1 -3 1 99.64 115.95 1.25 o 2 -3 1 524.20 535.26 2.99 o 3 -3 1 39.73 37.21 1.02 o 4 -3 1 132.58 120.84 1.92 o 5 -3 1 68.21 66.84 1.69 o 6 -3 1 2.66 9.08 0.54 o 7 -3 1 1.41 1.81 0.80 o -7 -2 1 33.25 35.30 1.00 o -6 -2 1 0.07 0.55 0.54 o -5 -2 1 28.87 29.05 0.87 o -4 -2 1 1403.03 1426.75 5.39 o -3 -2 1 58.62 81.75 1.17 o -2 -2 1 42.95 34.21 0.68 o -1 -2 1 1.73 0.66 0.25 o 0 -2 1 3044.75 3133.67 15.46 o 1 -2 1 17.96 21.87 0.54 o 2 -2 1 214.03 184.73 1.67 o 3 -2 1 5.67 7.72 0.32 o 4 -2 1 798.48 753.60 4.44 o 5 -2 1 91.25 81.98 1.75 o 6 -2 1 2.24 5.52 0.45 o 7 -2 1 27.76 23.40 0.69 o -7 -1 1 41.58 42.46 1.30 o -6 -1 1 0.08 -0.50 0.50 o -5 -1 1 21.86 24.22 0.70 o -4 -1 1 64.56 67.11 1.22 o -3 -1 1 28.48 27.00 0.71 o -2 -1 1 160.71 145.59 1.25 o -1 -1 1 488.20 481.97 7.55 o 0 -1 1 71.92 92.20 0.48 o 1 -1 1 783.70 787.24 10.03 o 2 -1 1 2273.34 2163.04 21.00 o 3 -1 1 0.96 1.23 0.23 o 4 -1 1 382.44 397.12 2.70 o 5 -1 1 8.42 9.70 0.42 o 6 -1 1 0.29 1.50 0.69 o 7 -1 1 59.75 53.06 1.46 o -7 0 1 5.01 5.91 0.49 o -6 0 1 1.75 2.08 0.38 o -5 0 1 98.13 94.34 1.63 o -4 0 1 0.00 -0.08 0.24 o -3 0 1 147.73 155.37 1.53 o -2 0 1 130.79 113.60 1.03 o -1 0 1 57.59 55.50 0.58 o 0 0 1 238.90 201.33 2.21 o 1 0 1 29.86 37.19 0.43 o 2 0 1 1604.59 1614.50 16.52 o 3 0 1 356.34 374.82 2.38 o 4 0 1 1504.13 1474.95 5.48 o 5 0 1 1.40 1.76 0.56 o 6 0 1 87.89 76.18 1.75 o 7 0 1 29.65 29.22 0.84 o -7 1 1 0.12 -0.13 0.40 o -6 1 1 22.89 19.04 0.59 o -5 1 1 71.13 65.17 1.36 o -4 1 1 5.93 4.61 0.28 o -3 1 1 53.87 38.61 0.80 o -2 1 1 2096.63 1988.40 19.22 o -1 1 1 2602.11 2309.54 17.13 o 0 1 1 208.24 182.73 0.62 o 1 1 1 26.37 34.37 0.45 o 2 1 1 34.00 42.52 0.72 o 3 1 1 419.18 469.31 2.66 o 4 1 1 479.85 497.18 3.17 o 5 1 1 1.46 1.82 0.57 o 6 1 1 29.38 27.74 0.78 o 7 1 1 21.51 20.12 0.67 o 8 1 1 1.31 2.85 0.88 o -7 2 1 5.52 6.16 0.45 o -6 2 1 18.03 18.53 0.56 o -5 2 1 20.99 22.05 0.64 o -4 2 1 28.62 27.74 0.78 o -3 2 1 67.15 75.12 1.18 o -2 2 1 6138.88 6177.99 40.20 o -1 2 1 524.33 558.92 2.30 o 0 2 1 59.60 54.82 0.67 o 1 2 1 2273.58 2320.54 18.71 o 2 2 1 584.51 633.62 2.61 o 3 2 1 12.62 18.37 0.55 o 4 2 1 19.40 18.76 0.59 o 5 2 1 13.72 16.83 0.48 o 6 2 1 26.10 26.40 0.83 o 7 2 1 0.52 -0.12 0.38 o 8 2 1 1.38 2.38 0.84 o -6 3 1 17.28 18.42 0.61 o -5 3 1 5.50 5.46 0.41 o -4 3 1 5.44 4.82 0.34 o -3 3 1 35.18 37.53 0.99 o -2 3 1 586.00 588.37 3.14 o -1 3 1 37.80 43.70 0.85 o 0 3 1 138.47 143.83 0.93 o 1 3 1 20.40 20.92 0.56 o 2 3 1 130.38 125.29 1.30 o 3 3 1 2.66 3.17 0.23 o 4 3 1 53.83 50.24 1.10 o 5 3 1 21.25 21.12 0.62 o 6 3 1 207.17 216.68 2.76 o 7 3 1 3.45 4.61 0.48 o 8 3 1 1.05 0.00 0.02 o -6 4 1 5.04 5.28 0.49 o -5 4 1 59.57 61.87 1.63 o -4 4 1 5.29 5.78 0.42 o -3 4 1 3.20 3.50 0.34 o -2 4 1 150.60 135.87 1.73 o -1 4 1 4.08 3.27 0.24 o 0 4 1 2503.30 2887.70 20.35 o 1 4 1 0.01 0.83 0.32 o 2 4 1 393.32 430.69 2.55 o 3 4 1 1.49 0.56 0.37 o 4 4 1 597.72 640.11 3.76 o 5 4 1 5.28 5.40 0.40 o 6 4 1 7.14 9.08 0.49 o 7 4 1 5.32 5.24 0.50 o 8 4 1 16.29 18.34 0.72 o -6 5 1 2.24 2.97 0.92 o -5 5 1 61.91 66.26 1.84 o -4 5 1 9.83 9.40 0.49 o -3 5 1 126.71 145.54 2.18 o -2 5 1 33.63 35.73 0.93 o -1 5 1 0.52 1.30 0.42 o 0 5 1 73.90 78.86 0.89 o 1 5 1 2.62 2.70 0.24 o 2 5 1 135.08 151.57 1.75 o 3 5 1 34.95 33.45 0.93 o 4 5 1 356.52 363.46 2.96 o 5 5 1 4.13 3.42 0.38 o 6 5 1 107.39 113.13 2.13 o 7 5 1 0.58 0.12 0.43 o 8 5 1 21.77 20.77 0.76 o -5 6 1 0.83 1.17 0.43 o -4 6 1 0.03 -0.59 0.59 o -3 6 1 390.58 418.24 3.83 o -2 6 1 0.01 -0.04 0.23 o -1 6 1 280.70 269.75 2.65 o 0 6 1 157.08 161.19 1.42 o 1 6 1 145.28 173.79 2.04 o 2 6 1 46.42 46.95 1.11 o 3 6 1 46.64 57.92 1.33 o 4 6 1 10.00 9.01 0.43 o 5 6 1 7.11 7.60 0.44 o 6 6 1 0.39 0.62 0.60 o 7 6 1 3.76 3.00 0.86 o -4 7 1 1.44 0.96 0.66 o -3 7 1 132.83 141.43 2.53 o -2 7 1 326.93 308.24 3.40 o -1 7 1 61.27 62.94 1.54 o 0 7 1 14.34 14.54 0.34 o 1 7 1 458.32 478.76 3.68 o 2 7 1 27.00 30.71 0.93 o 3 7 1 612.46 606.65 4.14 o 4 7 1 1.41 1.46 0.65 o 5 7 1 50.04 44.68 1.25 o 6 7 1 8.81 8.68 0.59 o 7 7 1 2.69 2.53 0.89 o -4 8 1 6.82 8.27 0.61 o -3 8 1 5.93 6.48 0.53 o -2 8 1 379.11 375.56 4.01 o -1 8 1 29.91 31.79 0.91 o 0 8 1 17.35 17.74 0.94 o 1 8 1 159.93 163.45 2.39 o 2 8 1 14.42 11.13 0.49 o 3 8 1 259.76 254.90 2.99 o 4 8 1 4.13 4.35 0.44 o 5 8 1 276.59 273.14 3.31 o 6 8 1 70.01 71.51 1.97 o 7 8 1 16.54 15.50 0.71 o -3 9 1 1.71 2.71 0.88 o -2 9 1 10.34 8.64 0.57 o -1 9 1 3.74 3.30 0.46 o 0 9 1 194.53 203.43 2.05 o 1 9 1 0.18 0.07 0.35 o 2 9 1 112.72 113.82 2.14 o 3 9 1 10.63 10.06 0.55 o 4 9 1 61.78 59.80 1.75 o 5 9 1 48.45 45.59 1.39 o 6 9 1 76.20 78.90 2.12 o -1 10 1 3.77 3.22 0.91 o 0 10 1 167.72 161.87 2.00 o 1 10 1 11.89 11.83 0.58 o 2 10 1 127.04 124.67 2.38 o 3 10 1 13.49 12.60 0.59 o 4 10 1 284.33 265.27 3.58 o 5 10 1 2.71 2.56 0.93 o 1 11 1 63.86 60.20 1.70 o 2 11 1 0.27 -0.72 0.72 o 3 11 1 34.83 31.64 0.98 o 4 11 1 45.16 43.39 1.36 o -4 -10 2 1.00 0.84 0.70 o -3 -10 2 16.90 16.67 0.66 o -2 -10 2 55.74 60.85 1.81 o -1 -10 2 150.28 148.19 2.75 o 0 -10 2 14.06 15.12 0.66 o 1 -10 2 19.12 14.67 0.67 o -5 -9 2 154.06 148.27 2.75 o -4 -9 2 11.19 12.13 0.58 o -3 -9 2 11.67 9.54 0.56 o -2 -9 2 20.05 19.49 0.65 o -1 -9 2 254.64 237.73 3.19 o 0 -9 2 0.15 1.52 0.52 o 1 -9 2 10.22 9.12 0.56 o 2 -9 2 8.35 7.40 0.54 o -6 -8 2 4.04 3.82 0.53 o -5 -8 2 0.02 0.66 0.64 o -4 -8 2 193.02 185.36 2.73 o -3 -8 2 189.78 187.40 2.65 o -2 -8 2 26.24 28.01 0.89 o -1 -8 2 31.95 30.49 0.96 o 0 -8 2 39.70 38.91 1.15 o 1 -8 2 87.15 81.33 1.86 o 2 -8 2 26.49 26.10 0.79 o 3 -8 2 2.89 2.52 0.48 o 4 -8 2 15.47 15.78 0.69 o -7 -7 2 1.01 0.59 0.70 o -6 -7 2 2.01 0.36 0.63 o -5 -7 2 12.81 13.51 0.57 o -4 -7 2 777.46 779.70 5.24 o -3 -7 2 108.79 112.17 1.91 o -2 -7 2 19.15 19.78 0.54 o -1 -7 2 1.65 2.11 0.61 o 0 -7 2 230.12 216.11 1.81 o 1 -7 2 50.95 45.59 1.35 o 2 -7 2 52.24 45.98 1.23 o 3 -7 2 0.10 0.14 0.44 o 4 -7 2 46.37 46.99 1.50 o -7 -6 2 0.18 0.69 0.69 o -6 -6 2 65.07 65.84 1.83 o -5 -6 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