#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214666.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_2214666_Fobs loop_ _publ_author_name 'Akriche, Samah' 'Rzaigui, Mohamed' _publ_section_title ; 2-Amino-3-carboxypyridinium dihydrogenphosphate ; _journal_coeditor_code GW2015 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3460 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.434 _cell_angle_gamma 90.000 _cell_length_a 12.8768 _cell_length_b 4.6580 _cell_length_c 15.9779 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.7115 _[local]_cod_data_source_file gw2015Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cad4 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.15 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 1343.44 1250.01 5.37 o 4 0 0 812.62 930.81 5.16 o 6 0 0 2524.83 2711.09 13.61 o 8 0 0 976.29 895.99 5.06 o 10 0 0 824.61 794.93 11.76 o 12 0 0 600.86 592.38 5.06 o 14 0 0 232.00 218.43 3.75 o 16 0 0 26.94 27.97 2.47 o 1 1 0 8507.17 7967.36 32.38 o 2 1 0 298.03 218.19 1.31 o 3 1 0 549.63 573.60 2.28 o 4 1 0 7.41 5.69 1.44 o 5 1 0 0.02 -1.48 1.48 o 6 1 0 1455.91 1528.36 5.95 o 7 1 0 840.06 849.64 3.40 o 8 1 0 532.95 549.87 2.77 o 9 1 0 90.79 89.15 1.56 o 10 1 0 418.48 436.26 2.88 o 11 1 0 1289.37 1274.38 5.09 o 12 1 0 19.88 20.22 2.32 o 13 1 0 0.29 0.11 2.70 o 14 1 0 1.95 7.70 3.50 o 15 1 0 62.29 54.03 1.85 o 16 1 0 8.16 10.93 3.28 o 17 1 0 0.57 0.85 3.37 o 0 2 0 175.24 164.83 1.85 o 1 2 0 0.30 1.81 1.43 o 2 2 0 684.29 760.81 3.05 o 3 2 0 412.11 389.27 2.62 o 4 2 0 163.53 128.83 1.46 o 5 2 0 2631.21 2738.56 18.28 o 6 2 0 1.25 2.95 1.82 o 7 2 0 6.79 8.45 2.06 o 8 2 0 52.49 53.65 1.50 o 9 2 0 922.32 907.06 4.02 o 10 2 0 285.30 284.04 3.10 o 11 2 0 1.33 2.50 2.44 o 12 2 0 220.63 206.20 2.49 o 13 2 0 64.06 67.66 1.86 o 14 2 0 20.63 19.58 1.76 o 15 2 0 252.58 265.11 3.21 o 16 2 0 27.08 30.74 3.86 o 17 2 0 40.38 37.40 2.12 o 1 3 0 444.58 451.11 3.24 o 2 3 0 977.25 927.28 3.71 o 3 3 0 426.85 439.21 2.57 o 4 3 0 33.39 41.83 1.25 o 5 3 0 607.40 600.00 3.13 o 6 3 0 1131.56 1143.40 5.37 o 7 3 0 1336.12 1360.66 5.40 o 8 3 0 1124.39 1160.71 4.75 o 9 3 0 1.20 -2.27 2.27 o 10 3 0 122.30 120.37 2.04 o 11 3 0 57.21 55.38 1.74 o 12 3 0 45.67 49.10 1.80 o 13 3 0 62.10 64.23 1.98 o 14 3 0 3.52 4.73 3.21 o 15 3 0 0.47 1.39 3.46 o 0 4 0 201.39 195.85 3.44 o 1 4 0 98.02 90.70 1.73 o 2 4 0 5.47 6.09 2.35 o 3 4 0 837.58 805.59 3.98 o 4 4 0 2.55 3.68 2.89 o 5 4 0 353.06 351.30 2.87 o 6 4 0 110.79 118.52 2.11 o 7 4 0 5.45 1.20 2.68 o 8 4 0 36.06 36.05 1.56 o 9 4 0 148.43 155.90 2.69 o 10 4 0 0.05 4.04 2.72 o 11 4 0 79.18 77.85 2.14 o 12 4 0 10.02 4.78 3.37 o 13 4 0 55.98 55.87 2.13 o 14 4 0 14.47 18.10 2.72 o 1 5 0 58.45 60.16 1.75 o 2 5 0 317.11 317.47 4.12 o 3 5 0 77.28 74.28 1.88 o 4 5 0 14.60 19.04 2.83 o 5 5 0 1.00 1.74 2.66 o 6 5 0 44.80 41.99 1.75 o 7 5 0 1.82 1.45 2.90 o 8 5 0 95.84 96.63 2.28 o 9 5 0 44.56 46.97 2.00 o 10 5 0 72.25 75.50 2.25 o 11 5 0 2.28 2.52 3.35 o 0 6 0 1.18 0.73 4.60 o 1 6 0 87.82 92.58 2.29 o 2 6 0 2.11 1.57 3.13 o 3 6 0 13.46 9.73 3.43 o 4 6 0 3.72 4.11 3.47 o 5 6 0 106.84 116.24 2.55 o 6 6 0 0.02 -3.51 3.51 o 7 6 0 1.13 7.16 4.18 o -17 0 1 122.87 126.08 5.11 o -15 0 1 1.65 9.40 4.99 o -13 0 1 877.86 852.58 8.87 o -11 0 1 360.37 340.46 5.33 o -9 0 1 2194.58 2129.97 16.57 o -7 0 1 3613.04 3839.57 24.50 o -5 0 1 5763.39 6107.03 25.59 o -3 0 1 60.64 48.51 1.69 o 3 0 1 7028.95 6904.75 21.89 o 5 0 1 75.11 81.19 2.09 o 7 0 1 1791.10 1843.84 15.20 o 9 0 1 820.52 757.54 6.74 o 11 0 1 158.99 157.53 4.06 o 13 0 1 27.00 24.16 3.08 o 15 0 1 80.55 81.08 4.08 o 17 0 1 103.13 108.54 4.90 o -17 1 1 1.84 -4.53 4.64 o -16 1 1 265.39 265.53 7.42 o -15 1 1 87.37 90.59 4.15 o -14 1 1 94.03 95.06 2.81 o -13 1 1 0.00 -1.94 3.39 o -12 1 1 241.72 240.58 3.49 o -11 1 1 0.42 9.76 1.98 o -10 1 1 35.70 35.44 1.93 o -9 1 1 103.60 92.80 2.75 o -8 1 1 1016.74 1036.26 5.82 o -7 1 1 1812.60 1821.06 10.87 o -6 1 1 2757.92 2825.54 14.46 o -5 1 1 18.46 22.00 1.16 o -4 1 1 897.72 781.95 4.35 o -3 1 1 3179.00 3289.53 41.08 o -2 1 1 1312.35 1232.84 6.95 o -1 1 1 649.42 723.98 3.99 o 0 1 1 1044.10 1033.52 11.24 o 1 1 1 743.38 840.66 16.71 o 2 1 1 550.18 494.47 8.69 o 3 1 1 157.55 171.17 1.70 o 4 1 1 96.04 121.27 1.60 o 5 1 1 2005.24 1944.62 11.23 o 6 1 1 1009.11 1005.72 5.84 o 7 1 1 381.14 389.63 5.52 o 8 1 1 449.06 471.53 3.71 o 9 1 1 11.05 13.96 2.10 o 10 1 1 1282.05 1251.68 7.17 o 11 1 1 122.59 115.10 2.62 o 12 1 1 431.18 432.61 7.14 o 13 1 1 2.74 -3.62 5.42 o 14 1 1 57.17 61.28 8.17 o 15 1 1 100.38 105.02 3.12 o 16 1 1 13.30 4.95 5.40 o 17 1 1 10.13 12.02 4.74 o -17 2 1 87.28 83.14 3.38 o -16 2 1 1.40 2.28 4.13 o -15 2 1 215.11 229.44 4.26 o -14 2 1 444.28 431.80 5.67 o -13 2 1 18.71 20.99 4.90 o -12 2 1 0.32 -1.31 3.52 o -11 2 1 42.95 47.24 4.91 o -10 2 1 11.85 13.76 2.17 o -9 2 1 1213.69 1158.03 6.57 o -8 2 1 28.39 33.05 1.77 o -7 2 1 89.88 100.53 2.10 o -6 2 1 694.31 683.73 6.89 o -5 2 1 46.13 27.14 1.39 o -4 2 1 1262.60 1271.13 12.34 o -3 2 1 799.36 803.26 9.57 o -2 2 1 1.26 2.98 4.84 o -1 2 1 756.52 732.25 8.56 o 0 2 1 6.78 -1.21 3.03 o 1 2 1 824.90 857.74 11.47 o 2 2 1 361.36 359.54 2.62 o 3 2 1 132.04 201.15 3.36 o 4 2 1 2236.36 2216.22 22.29 o 5 2 1 2131.62 2040.13 11.63 o 6 2 1 81.97 85.54 1.88 o 7 2 1 748.95 733.48 4.62 o 8 2 1 2.65 -0.58 4.73 o 9 2 1 40.13 35.13 1.97 o 10 2 1 21.60 23.74 2.99 o 11 2 1 8.03 6.33 2.18 o 12 2 1 169.11 160.40 3.22 o 13 2 1 254.50 266.97 4.06 o 14 2 1 3.71 6.76 4.21 o 15 2 1 46.01 51.32 2.82 o 16 2 1 243.41 254.76 4.70 o -15 3 1 213.11 210.54 4.41 o -14 3 1 0.65 -4.25 4.25 o -13 3 1 132.09 122.63 3.26 o -12 3 1 12.20 13.07 4.09 o -11 3 1 488.10 494.45 5.09 o -10 3 1 48.88 43.47 2.19 o -9 3 1 4.85 3.07 3.19 o -8 3 1 91.92 76.06 2.29 o -7 3 1 31.32 31.69 1.95 o -6 3 1 901.83 850.28 15.82 o -5 3 1 83.73 83.23 3.74 o -4 3 1 902.85 935.39 5.28 o -3 3 1 1079.62 986.11 9.00 o -2 3 1 105.91 95.60 2.05 o -1 3 1 0.33 1.50 2.52 o 0 3 1 100.29 106.39 2.01 o 1 3 1 472.17 468.23 3.58 o 2 3 1 163.58 160.25 2.81 o 3 3 1 487.79 483.71 3.81 o 4 3 1 4.71 2.64 2.87 o 5 3 1 459.48 461.15 7.24 o 6 3 1 36.48 32.82 2.55 o 7 3 1 285.60 285.92 5.51 o 8 3 1 886.98 863.70 5.85 o 9 3 1 27.82 30.31 2.13 o 10 3 1 17.21 13.76 2.80 o 11 3 1 192.54 186.68 3.51 o 12 3 1 8.34 6.38 2.62 o 13 3 1 171.97 174.17 3.76 o 14 3 1 49.99 57.98 2.83 o 15 3 1 138.30 137.53 3.78 o -14 4 1 268.04 259.63 5.22 o -13 4 1 52.25 50.20 4.70 o -12 4 1 194.70 190.36 4.06 o -11 4 1 0.25 -3.99 4.31 o -10 4 1 166.92 167.06 3.48 o -9 4 1 0.33 -2.14 3.69 o -8 4 1 80.33 73.59 3.52 o -7 4 1 137.28 114.20 6.23 o -6 4 1 29.97 29.69 1.96 o -5 4 1 7.51 1.19 4.05 o -4 4 1 751.13 695.76 6.99 o -3 4 1 44.47 40.11 2.18 o -2 4 1 244.95 241.96 3.31 o -1 4 1 47.62 52.71 2.22 o 0 4 1 719.88 722.28 5.20 o 1 4 1 2.50 0.41 6.35 o 2 4 1 775.46 750.87 5.35 o 3 4 1 110.99 118.59 2.65 o 4 4 1 505.94 494.68 4.57 o 5 4 1 1.05 5.51 3.36 o 6 4 1 1.21 5.08 3.24 o 7 4 1 20.60 24.92 1.96 o 8 4 1 173.70 176.34 3.41 o 9 4 1 1.49 4.75 3.89 o 10 4 1 4.65 9.79 4.01 o 11 4 1 1.27 6.43 4.16 o 12 4 1 166.36 168.07 3.92 o 13 4 1 17.23 17.25 5.80 o -11 5 1 79.37 75.79 3.29 o -10 5 1 10.95 15.80 4.91 o -9 5 1 27.41 27.02 2.56 o -8 5 1 5.63 5.55 3.49 o -7 5 1 82.13 82.84 2.94 o -6 5 1 71.27 69.83 2.81 o -5 5 1 1.39 2.28 4.02 o -4 5 1 100.99 101.31 2.99 o -3 5 1 197.67 186.44 5.11 o -2 5 1 0.16 6.19 3.79 o -1 5 1 49.76 43.88 2.25 o 0 5 1 1.19 -2.01 3.66 o 1 5 1 178.53 177.37 3.67 o 2 5 1 114.62 113.90 2.94 o 3 5 1 0.86 -0.80 5.61 o 4 5 1 11.13 13.12 2.09 o 5 5 1 109.77 103.72 4.10 o 6 5 1 5.13 3.55 3.98 o 7 5 1 128.01 129.04 4.94 o 8 5 1 69.35 70.59 2.99 o 9 5 1 11.36 6.33 4.94 o 10 5 1 0.01 -4.86 4.86 o 11 5 1 43.81 44.89 2.96 o -7 6 1 3.19 1.02 4.96 o -6 6 1 105.92 106.78 3.68 o -5 6 1 82.73 84.77 3.32 o -4 6 1 84.12 78.12 5.19 o -3 6 1 22.86 15.17 5.09 o -2 6 1 1.17 5.26 4.26 o -1 6 1 4.14 7.31 9.70 o 0 6 1 8.14 12.60 2.84 o 1 6 1 83.24 83.92 3.15 o 2 6 1 1.14 -5.24 6.01 o 3 6 1 2.78 4.91 4.50 o 4 6 1 68.31 72.76 3.20 o 5 6 1 9.65 5.67 5.17 o 6 6 1 3.40 -0.07 6.49 o -18 0 2 70.01 57.83 4.63 o -16 0 2 65.67 62.95 4.09 o -14 0 2 28.84 29.13 3.12 o -12 0 2 5.86 -0.57 4.58 o -10 0 2 4245.20 4195.18 32.06 o -8 0 2 431.86 455.56 4.89 o -6 0 2 1338.04 1378.78 10.71 o -4 0 2 3751.32 4142.21 19.21 o -2 0 2 4393.20 4897.88 38.47 o 2 0 2 15130.63 14528.69 109.71 o 4 0 2 1091.93 1082.82 8.30 o 6 0 2 6.02 9.03 3.22 o 8 0 2 1089.03 1063.83 8.64 o 10 0 2 175.97 174.63 4.16 o 12 0 2 611.88 615.77 7.49 o 14 0 2 109.99 99.91 4.23 o 16 0 2 3.59 1.36 6.26 o -17 1 2 104.87 105.38 9.14 o -16 1 2 13.60 11.84 4.70 o -15 1 2 54.65 52.93 3.58 o -14 1 2 2.06 0.22 4.41 o -13 1 2 245.04 221.61 3.63 o -12 1 2 193.62 181.51 3.19 o -11 1 2 167.35 180.31 3.02 o -10 1 2 227.81 208.27 3.03 o -9 1 2 963.01 962.29 5.38 o -8 1 2 596.76 649.66 4.20 o -7 1 2 281.58 246.51 3.73 o -6 1 2 3.25 0.14 2.41 o -5 1 2 98.22 113.48 1.69 o -4 1 2 8571.61 8900.38 63.97 o -3 1 2 2348.34 2165.00 10.12 o -2 1 2 3.04 4.44 2.00 o -1 1 2 426.81 423.24 3.01 o 0 1 2 830.76 815.87 9.84 o 1 1 2 17997.20 17326.49 94.05 o 2 1 2 11165.52 11221.46 62.93 o 3 1 2 335.78 386.52 3.61 o 4 1 2 1292.22 1312.45 7.75 o 5 1 2 97.17 106.33 2.17 o 6 1 2 373.40 358.89 4.12 o 7 1 2 754.55 782.16 5.72 o 8 1 2 32.96 27.44 1.61 o 9 1 2 1443.44 1435.71 8.21 o 10 1 2 2.56 5.10 3.44 o 11 1 2 679.70 650.46 5.23 o 12 1 2 15.30 16.98 1.84 o 13 1 2 213.19 212.18 3.62 o 14 1 2 1.26 0.45 4.08 o 15 1 2 35.86 34.73 2.59 o 16 1 2 132.27 148.26 3.72 o 17 1 2 0.09 -1.27 4.85 o -17 2 2 1.79 0.16 5.89 o -16 2 2 18.45 14.64 4.11 o -15 2 2 35.32 40.38 2.56 o -14 2 2 47.03 45.93 2.47 o -13 2 2 85.08 78.69 2.76 o -12 2 2 217.62 218.01 3.54 o -11 2 2 169.55 164.21 3.12 o -10 2 2 419.64 411.80 4.18 o -9 2 2 104.82 113.26 2.56 o -8 2 2 1.59 6.88 3.11 o -7 2 2 403.58 388.71 5.21 o -6 2 2 1267.34 1225.84 6.94 o -5 2 2 0.88 2.95 2.39 o -4 2 2 0.76 4.31 3.21 o -3 2 2 0.77 -0.51 2.20 o -2 2 2 24.11 28.79 1.27 o -1 2 2 10.00 4.87 1.68 o 0 2 2 1274.11 1278.30 7.12 o 1 2 2 926.24 987.23 5.41 o 2 2 2 3130.52 3298.98 15.20 o 3 2 2 293.67 274.46 2.53 o 4 2 2 1605.25 1692.96 18.38 o 5 2 2 276.45 292.82 6.73 o 6 2 2 6.16 2.78 1.75 o 7 2 2 448.79 448.74 3.81 o 8 2 2 2456.75 2494.90 13.78 o 9 2 2 0.88 0.62 3.33 o 10 2 2 195.64 196.03 5.62 o 11 2 2 51.83 52.35 2.28 o 12 2 2 84.82 75.51 2.62 o 13 2 2 93.06 92.67 2.90 o 14 2 2 6.88 6.43 4.41 o 15 2 2 28.86 26.38 3.75 o 16 2 2 34.50 35.16 8.31 o -16 3 2 79.25 78.54 3.36 o -15 3 2 71.79 69.59 3.26 o -14 3 2 3.08 12.75 4.22 o -13 3 2 100.82 104.39 3.17 o -12 3 2 46.50 44.32 4.57 o -11 3 2 64.97 62.02 2.44 o -10 3 2 87.90 88.12 2.65 o -9 3 2 0.02 2.24 3.27 o -8 3 2 440.51 446.57 7.83 o -7 3 2 1.37 7.43 3.82 o -6 3 2 262.21 295.06 3.46 o -5 3 2 767.24 810.89 5.08 o -4 3 2 188.44 188.10 3.95 o -3 3 2 72.97 73.15 2.53 o -2 3 2 1674.67 1702.51 9.43 o -1 3 2 400.31 435.01 4.17 o 0 3 2 0.27 0.60 2.74 o 1 3 2 399.71 392.62 3.39 o 2 3 2 37.92 44.15 1.72 o 3 3 2 93.24 91.87 2.07 o 4 3 2 149.20 133.30 2.44 o 5 3 2 195.63 194.12 2.86 o 6 3 2 711.70 731.42 5.13 o 7 3 2 257.85 245.90 5.51 o 8 3 2 133.70 127.92 4.90 o 9 3 2 123.74 128.49 2.89 o 10 3 2 82.78 82.74 4.55 o 11 3 2 7.89 14.29 1.91 o 12 3 2 35.70 40.05 2.39 o 13 3 2 9.19 11.79 4.45 o 14 3 2 174.27 170.67 5.43 o 15 3 2 9.08 11.74 6.02 o -14 4 2 12.24 5.91 8.62 o -13 4 2 138.72 129.43 6.57 o -12 4 2 3.10 3.60 7.93 o -11 4 2 142.31 137.86 3.54 o -10 4 2 10.03 9.16 2.83 o -9 4 2 166.71 171.58 3.47 o -8 4 2 26.76 28.55 2.17 o -7 4 2 789.38 810.27 6.17 o -6 4 2 8.53 12.06 3.68 o -5 4 2 1100.11 1074.51 12.18 o -4 4 2 25.89 27.78 1.91 o -3 4 2 2.79 0.54 3.33 o -2 4 2 26.38 27.66 1.91 o -1 4 2 1524.94 1525.93 11.44 o 0 4 2 34.09 35.88 4.65 o 1 4 2 34.32 27.43 1.91 o 2 4 2 18.53 21.13 1.82 o 3 4 2 500.38 481.45 7.96 o 4 4 2 23.84 26.81 1.95 o 5 4 2 10.81 0.45 3.92 o 6 4 2 142.17 135.88 2.98 o 7 4 2 224.84 237.31 3.69 o 8 4 2 0.00 -0.70 3.89 o 9 4 2 100.17 97.24 2.97 o 10 4 2 3.84 6.51 3.83 o 11 4 2 158.92 165.83 3.84 o 12 4 2 11.18 14.11 3.04 o 13 4 2 4.41 10.36 4.87 o -11 5 2 19.83 18.66 2.52 o -10 5 2 4.78 2.80 4.51 o -9 5 2 7.59 11.04 2.92 o -8 5 2 67.47 72.74 2.92 o -7 5 2 81.62 85.80 5.55 o -6 5 2 0.62 -3.98 3.98 o -5 5 2 78.77 80.10 7.21 o -4 5 2 179.49 169.81 3.44 o -3 5 2 15.05 16.46 4.29 o -2 5 2 90.40 90.50 4.62 o -1 5 2 24.22 25.52 2.12 o 0 5 2 136.09 136.87 3.10 o 1 5 2 8.07 4.90 4.19 o 2 5 2 47.06 51.88 2.41 o 3 5 2 38.85 38.17 5.32 o 4 5 2 164.87 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