#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/90/2229019.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_2229019_Fobs loop_ _publ_author_name 'Berrah, Fadila' 'Ouakkaf, Amira' 'Bouacida, Sofiane' 'Roisnel, Thierry' _publ_section_title ; 2-Amino-3-carboxypyrazin-1-ium nitrate monohydrate ; _journal_coeditor_code CV5043 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o525 _journal_page_last o526 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.872 _cell_angle_beta 100.588 _cell_angle_gamma 106.194 _cell_length_a 5.1277 _cell_length_b 7.6368 _cell_length_c 12.1571 _exptl_crystal_F_000 228.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file cv5043Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 54.33 _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 2 0 0 244.88 253.35 4.62 o 3 0 0 0.62 0.89 0.19 o 4 0 0 0.93 0.70 0.39 o 5 0 0 112.68 110.99 4.69 o 6 0 0 7.81 9.58 1.62 o -6 1 0 0.01 0.78 0.90 o -5 1 0 2.69 2.35 0.89 o -4 1 0 85.76 93.94 4.09 o -3 1 0 644.47 716.39 24.93 o -2 1 0 514.85 566.53 13.89 o -1 1 0 69.90 65.62 0.94 o 0 1 0 14.58 11.23 0.22 o 1 1 0 519.38 475.12 6.31 o 2 1 0 0.37 2.23 0.45 o 3 1 0 57.97 60.26 1.63 o 4 1 0 70.92 70.88 2.51 o 5 1 0 21.30 21.48 1.99 o -6 2 0 23.78 23.51 1.47 o -5 2 0 27.48 28.04 1.99 o -4 2 0 10.09 9.85 1.03 o -3 2 0 34.75 44.40 2.32 o -2 2 0 958.74 980.39 20.47 o -1 2 0 179.59 154.44 1.96 o 0 2 0 39.15 45.91 0.63 o 1 2 0 705.81 718.70 9.54 o 2 2 0 167.13 177.48 3.41 o 3 2 0 119.11 124.74 3.08 o 4 2 0 52.21 53.99 2.15 o 5 2 0 104.42 102.37 5.12 o -6 3 0 103.35 101.88 4.79 o -5 3 0 49.64 51.65 2.79 o -4 3 0 3.13 5.09 0.59 o -3 3 0 24.26 30.36 0.84 o -2 3 0 543.94 535.20 7.08 o -1 3 0 285.87 283.53 3.81 o 0 3 0 1668.88 1682.84 22.31 o 1 3 0 438.71 412.41 5.65 o 2 3 0 994.25 1056.73 18.89 o 3 3 0 12.79 13.29 0.75 o 4 3 0 42.48 42.82 2.73 o 5 3 0 9.94 9.81 1.65 o -6 4 0 15.12 13.05 1.24 o -5 4 0 1.98 0.31 0.50 o -4 4 0 25.66 27.33 4.92 o -3 4 0 155.26 148.27 2.61 o -2 4 0 1.29 1.61 0.17 o -1 4 0 0.51 0.39 0.11 o 0 4 0 82.15 84.01 1.47 o 1 4 0 97.39 99.04 1.61 o 2 4 0 16.60 18.72 0.74 o 3 4 0 1.85 1.68 0.48 o 4 4 0 0.12 1.11 0.79 o -6 5 0 8.56 6.70 0.91 o -5 5 0 88.49 86.91 3.06 o -4 5 0 155.62 157.51 3.83 o -3 5 0 408.63 409.15 5.99 o -2 5 0 126.76 109.86 2.01 o -1 5 0 131.29 129.44 1.98 o 0 5 0 1.40 1.23 0.27 o 1 5 0 164.22 166.33 4.82 o 2 5 0 8.50 8.62 0.84 o 3 5 0 4.71 5.68 1.19 o 4 5 0 19.37 17.74 2.10 o -6 6 0 0.01 0.73 1.01 o -5 6 0 5.32 4.47 0.68 o -4 6 0 153.58 158.91 3.92 o -3 6 0 120.70 113.59 2.13 o -2 6 0 4.09 4.80 0.48 o -1 6 0 0.34 0.38 0.17 o 0 6 0 15.70 15.02 0.56 o 1 6 0 200.52 192.23 5.70 o 2 6 0 258.84 274.45 10.93 o 3 6 0 0.67 1.69 0.99 o -5 7 0 0.01 0.01 0.44 o -4 7 0 38.29 38.21 1.70 o -3 7 0 2.13 2.17 0.33 o -2 7 0 0.19 0.23 0.20 o -1 7 0 192.68 170.28 3.14 o 0 7 0 0.29 0.50 0.30 o 1 7 0 10.74 9.08 1.03 o 2 7 0 6.39 7.83 1.47 o -5 8 0 3.99 2.81 1.81 o -4 8 0 112.10 115.78 3.79 o -3 8 0 70.05 73.89 1.86 o -2 8 0 19.66 18.45 0.75 o -1 8 0 3.46 2.24 0.40 o 0 8 0 8.45 8.62 0.81 o 1 8 0 0.77 1.40 0.93 o -4 9 0 6.34 7.41 0.53 o -3 9 0 5.50 7.31 0.74 o -2 9 0 0.41 0.25 0.41 o -1 9 0 0.78 0.49 0.45 o 0 9 0 4.01 4.28 0.93 o 0 -9 1 2.56 3.64 0.91 o 1 -9 1 21.34 20.45 1.32 o 2 -9 1 1.25 0.81 0.51 o 3 -9 1 62.83 74.36 1.95 o 4 -9 1 34.82 40.09 1.63 o -2 -8 1 14.17 15.76 2.18 o -1 -8 1 22.21 23.91 2.37 o 0 -8 1 40.34 32.02 1.90 o 1 -8 1 53.81 50.15 1.49 o 2 -8 1 73.58 74.94 1.70 o 3 -8 1 0.81 0.52 0.30 o 4 -8 1 0.00 0.64 0.46 o 5 -8 1 16.33 17.56 1.21 o -3 -7 1 28.31 28.11 2.85 o -2 -7 1 159.90 163.91 7.54 o -1 -7 1 1.96 2.91 0.95 o 0 -7 1 5.41 6.27 0.76 o 1 -7 1 24.79 21.43 0.76 o 2 -7 1 6.49 7.15 0.41 o 3 -7 1 36.56 36.92 1.08 o 4 -7 1 133.84 140.99 4.29 o 5 -7 1 2.38 2.24 0.56 o -3 -6 1 65.27 66.77 4.05 o -2 -6 1 147.40 162.11 7.14 o -1 -6 1 28.38 26.43 1.44 o 0 -6 1 149.58 154.61 2.87 o 1 -6 1 121.48 121.81 1.95 o 2 -6 1 34.04 27.09 0.69 o 3 -6 1 150.41 154.20 2.69 o 4 -6 1 78.89 79.70 2.21 o 5 -6 1 19.90 20.02 1.19 o 6 -6 1 8.02 7.54 0.85 o -4 -5 1 7.87 6.06 1.48 o -3 -5 1 42.56 45.33 2.96 o -2 -5 1 51.93 48.30 1.66 o -1 -5 1 13.54 13.22 0.77 o 0 -5 1 364.52 375.44 5.22 o 1 -5 1 65.94 78.04 1.37 o 2 -5 1 119.80 116.79 2.10 o 3 -5 1 378.04 361.75 10.88 o 4 -5 1 29.26 28.68 1.04 o 5 -5 1 21.76 19.80 1.20 o 6 -5 1 0.10 0.30 0.54 o -4 -4 1 1.08 0.19 0.67 o -3 -4 1 16.18 18.05 1.16 o -2 -4 1 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87.35 1.48 o 1 -4 2 263.77 255.34 3.76 o 2 -4 2 250.59 256.25 5.61 o 3 -4 2 66.65 62.69 3.28 o 4 -4 2 7.97 5.09 0.54 o 5 -4 2 48.28 41.81 2.53 o 6 -4 2 2.32 1.64 1.52 o -5 -3 2 0.32 1.39 1.02 o -4 -3 2 3.01 2.79 0.98 o -3 -3 2 25.03 25.46 0.87 o -2 -3 2 36.26 39.98 0.96 o -1 -3 2 72.15 72.69 1.41 o 0 -3 2 306.38 276.87 4.04 o 1 -3 2 781.82 749.39 10.44 o 2 -3 2 719.12 780.66 15.67 o 3 -3 2 479.81 517.51 11.28 o 4 -3 2 183.42 183.32 5.44 o 5 -3 2 133.80 122.08 4.93 o -5 -2 2 7.56 5.32 1.34 o -4 -2 2 0.34 0.23 0.29 o -3 -2 2 17.94 19.32 0.81 o -2 -2 2 6.32 7.69 0.35 o -1 -2 2 127.17 147.52 2.75 o 0 -2 2 1607.06 1620.36 21.46 o 1 -2 2 352.69 322.87 5.00 o 3 -2 2 185.28 204.35 7.27 o 4 -2 2 11.93 15.01 1.04 o 5 -2 2 0.73 1.61 0.61 o 6 -2 2 2.79 2.43 0.64 o -6 -1 2 0.34 0.06 1.03 o -5 -1 2 31.95 36.32 2.73 o -4 -1 2 2.13 2.68 0.33 o -3 -1 2 0.41 1.19 0.24 o -2 -1 2 17.35 19.03 0.52 o -1 -1 2 2952.20 2884.74 43.68 o 0 -1 2 393.44 366.50 4.55 o 3 -1 2 206.57 207.29 5.46 o 4 -1 2 139.59 134.89 5.22 o 5 -1 2 17.97 17.62 1.06 o 6 -1 2 1.34 0.37 0.56 o -6 0 2 4.26 1.74 1.14 o -5 0 2 0.33 1.43 0.64 o -4 0 2 55.21 56.70 1.39 o -3 0 2 5.68 3.30 0.27 o -2 0 2 0.30 0.50 0.26 o -1 0 2 224.01 200.66 3.48 o 0 0 2 160.61 153.96 2.12 o 1 0 2 561.89 543.63 13.25 o 2 0 2 322.07 323.92 8.44 o 3 0 2 4.51 5.98 0.40 o 4 0 2 674.07 695.22 17.64 o 5 0 2 433.12 450.52 11.92 o -6 1 2 6.14 6.78 1.47 o -5 1 2 23.09 23.70 1.86 o -4 1 2 0.88 1.71 0.59 o -3 1 2 16.77 14.17 0.54 o -2 1 2 39.57 39.65 0.84 o -1 1 2 1006.28 954.96 16.54 o 0 1 2 120.53 120.21 1.90 o 1 1 2 1539.57 1536.58 21.94 o 2 1 2 1508.23 1598.23 28.40 o 3 1 2 0.08 0.19 0.18 o 4 1 2 113.52 115.74 8.06 o 5 1 2 48.20 51.61 2.96 o -6 2 2 28.14 26.17 2.32 o -5 2 2 14.28 11.25 1.47 o -3 2 2 648.71 647.20 10.23 o -2 2 2 85.43 113.42 2.61 o -1 2 2 2017.43 1911.34 30.22 o 0 2 2 110.90 123.05 1.95 o 1 2 2 674.41 728.64 9.64 o 2 2 2 7.24 10.27 0.74 o 3 2 2 22.95 25.77 1.14 o 4 2 2 1.70 1.37 0.53 o 5 2 2 23.84 26.23 2.18 o -6 3 2 7.64 7.60 1.39 o 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