#------------------------------------------------------------------------------ #$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $ #$Revision: 1088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225231.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_2225231_Fobs loop_ _publ_author_name 'Temel, Ersin' 'Tokg\"oz, Beratiye' 'Yaz\?ic\?ilar, Turan Kaya' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; 2,2'-Bipyridin-1-ium 3-nitrobenzenesulfonate ; _journal_coeditor_code FJ2270 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o563 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.085 _cell_angle_beta 89.121 _cell_angle_gamma 87.939 _cell_length_a 5.9527 _cell_length_b 7.4674 _cell_length_c 17.8800 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.8110 _[local]_cod_data_source_file fj2270Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\ORTURAN3_DENE\ORTURAN3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.64 _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 1 0 0 157.49 189.63 2.45 o 2 0 0 1069.73 993.05 5.21 o 3 0 0 836.91 923.56 12.42 o 4 0 0 4.38 5.13 0.40 o 5 0 0 20.22 22.51 0.45 o 6 0 0 83.76 85.09 1.38 o 7 0 0 2.06 3.15 0.48 o -7 1 0 3.93 4.56 0.50 o -6 1 0 53.26 54.89 0.91 o -5 1 0 47.42 48.67 0.65 o -4 1 0 146.10 161.25 2.68 o -3 1 0 29.67 34.09 0.52 o -2 1 0 274.53 278.92 2.26 o -1 1 0 226.17 225.17 2.21 o 0 1 0 226.48 239.28 8.28 o 1 1 0 11.10 12.36 0.48 o 2 1 0 291.74 281.27 1.85 o 3 1 0 7.40 5.89 0.37 o 4 1 0 204.69 227.05 1.42 o 5 1 0 259.18 254.31 2.54 o 6 1 0 1.67 1.57 0.51 o 7 1 0 3.82 4.67 0.44 o -7 2 0 0.44 0.78 0.40 o -6 2 0 83.66 85.89 2.72 o -5 2 0 8.36 7.40 0.42 o -4 2 0 60.93 52.83 0.74 o -3 2 0 5.34 3.80 0.38 o -2 2 0 23.66 38.07 0.47 o -1 2 0 3545.58 3361.00 19.91 o 0 2 0 15572.93 13180.66 469.02 o 1 2 0 824.04 738.39 14.11 o 2 2 0 79.59 70.14 0.85 o 3 2 0 17.13 9.57 0.40 o 4 2 0 46.19 38.39 0.76 o 5 2 0 503.21 521.62 4.84 o 6 2 0 3.13 4.02 0.44 o 7 2 0 44.64 46.00 0.67 o -6 3 0 63.17 62.35 1.02 o -5 3 0 17.15 16.14 0.39 o -4 3 0 57.88 57.29 0.48 o -3 3 0 60.84 62.52 1.00 o -2 3 0 2257.66 2217.27 41.68 o -1 3 0 39.96 43.75 0.64 o 0 3 0 84.68 78.44 2.85 o 1 3 0 264.60 293.84 9.91 o 2 3 0 63.17 79.15 1.65 o 3 3 0 140.29 134.40 2.77 o 4 3 0 51.32 50.60 1.23 o 5 3 0 2.45 1.98 0.35 o 6 3 0 66.89 61.25 0.91 o 7 3 0 6.73 6.03 0.63 o -6 4 0 2.34 2.15 0.54 o -5 4 0 1.15 1.72 0.36 o -4 4 0 3.35 2.83 0.36 o -3 4 0 148.33 137.72 0.82 o -2 4 0 5.14 8.28 0.38 o -1 4 0 2554.76 2512.59 46.80 o 0 4 0 3.49 4.38 0.30 o 1 4 0 854.57 800.30 22.36 o 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0.34 o 0 8 0 5.53 5.35 0.35 o 1 8 0 24.02 23.69 0.68 o 2 8 0 37.30 36.54 0.79 o 3 8 0 0.01 0.27 0.34 o 0 9 0 1.17 2.21 0.45 o -3 -8 1 15.98 18.31 0.90 o -2 -8 1 52.85 54.75 1.28 o -1 -8 1 14.59 13.90 0.36 o 0 -8 1 1.93 1.95 0.40 o 1 -8 1 1.11 1.44 0.31 o 2 -8 1 0.18 1.16 0.40 o 3 -8 1 30.59 26.22 1.69 o -4 -7 1 5.59 5.63 0.37 o -3 -7 1 12.92 13.45 0.66 o -2 -7 1 3.07 2.51 0.34 o -1 -7 1 0.03 0.23 0.28 o 0 -7 1 9.65 10.29 0.46 o 1 -7 1 3.53 3.47 0.31 o 2 -7 1 22.34 20.63 0.68 o 3 -7 1 0.08 0.67 0.35 o 4 -7 1 2.88 3.27 0.44 o -5 -6 1 5.58 5.07 0.37 o -4 -6 1 32.04 33.47 1.22 o -3 -6 1 6.41 8.16 0.36 o -2 -6 1 350.91 357.67 10.83 o -1 -6 1 87.70 90.80 1.92 o 0 -6 1 39.86 40.88 1.32 o 1 -6 1 12.52 13.03 0.57 o 2 -6 1 35.05 37.52 1.24 o 3 -6 1 60.25 61.97 1.89 o 4 -6 1 41.36 39.95 1.08 o 5 -6 1 6.51 5.92 0.39 o -6 -5 1 7.86 8.85 0.47 o -5 -5 1 4.05 4.26 0.33 o -4 -5 1 169.50 174.29 5.03 o -3 -5 1 1.44 1.25 0.30 o -2 -5 1 64.07 64.58 1.80 o -1 -5 1 13.77 16.87 0.56 o 0 -5 1 32.32 34.12 1.27 o 1 -5 1 6.70 7.98 0.35 o 2 -5 1 49.06 51.41 0.59 o 3 -5 1 0.51 0.76 0.35 o 4 -5 1 3.54 2.64 0.36 o 5 -5 1 1.62 1.94 0.36 o -6 -4 1 85.89 88.84 1.54 o -5 -4 1 166.94 169.41 2.29 o -4 -4 1 264.00 267.09 4.40 o -3 -4 1 13.43 13.36 0.33 o -2 -4 1 151.64 147.62 3.66 o -1 -4 1 24.76 21.27 0.81 o 0 -4 1 37.13 43.36 1.84 o 1 -4 1 290.84 289.56 6.20 o 2 -4 1 369.71 373.71 4.65 o 3 -4 1 180.39 183.20 3.17 o 4 -4 1 320.49 322.74 1.82 o 5 -4 1 7.21 8.84 0.46 o 6 -4 1 0.11 0.71 0.38 o -6 -3 1 4.21 4.71 0.37 o -5 -3 1 21.68 22.46 0.45 o -4 -3 1 909.69 897.92 11.73 o -3 -3 1 310.09 301.37 4.75 o -2 -3 1 1021.33 979.03 17.86 o -1 -3 1 183.47 178.15 4.49 o 0 -3 1 100.82 111.00 3.14 o 1 -3 1 234.25 224.21 4.37 o 2 -3 1 76.83 83.12 1.84 o 3 -3 1 37.07 31.10 0.46 o 4 -3 1 0.56 0.20 0.34 o 5 -3 1 44.44 44.20 0.58 o 6 -3 1 7.21 7.45 0.41 o -7 -2 1 6.35 6.48 0.51 o -6 -2 1 0.01 0.29 0.45 o -5 -2 1 638.01 650.49 7.96 o -4 -2 1 16.95 15.19 0.36 o -3 -2 1 115.65 127.14 1.76 o -2 -2 1 364.77 395.21 3.44 o -1 -2 1 496.99 437.15 9.13 o 0 -2 1 3026.41 2827.61 77.35 o 1 -2 1 848.13 858.30 9.12 o 2 -2 1 66.17 67.02 0.99 o 3 -2 1 562.36 583.52 4.83 o 4 -2 1 318.18 326.69 1.06 o 5 -2 1 33.29 34.88 0.79 o 6 -2 1 12.95 14.04 0.53 o 7 -2 1 32.14 31.95 0.61 o -7 -1 1 60.92 60.15 0.70 o -6 -1 1 0.84 1.55 0.39 o -5 -1 1 3.55 4.30 0.41 o -4 -1 1 274.47 274.51 2.50 o -3 -1 1 104.47 89.86 0.84 o -2 -1 1 251.39 241.45 2.31 o -1 -1 1 972.95 971.43 12.40 o 0 -1 1 107.66 115.78 4.37 o 1 -1 1 8015.04 7394.70 94.21 o 2 -1 1 71.67 59.48 0.68 o 3 -1 1 19.41 12.80 0.48 o 4 -1 1 92.25 98.82 1.12 o 5 -1 1 151.55 153.75 2.39 o 6 -1 1 0.51 0.81 0.41 o 7 -1 1 8.58 6.54 0.55 o -7 0 1 5.30 5.80 0.44 o -6 0 1 51.96 52.60 0.52 o -5 0 1 333.67 345.97 2.42 o -4 0 1 4.26 6.49 0.35 o -3 0 1 36.33 36.21 0.56 o -2 0 1 12.38 13.65 0.52 o -1 0 1 3789.22 3527.81 13.70 o 1 0 1 3008.33 2854.34 16.23 o 2 0 1 95.07 79.85 0.99 o 3 0 1 3.37 3.15 0.43 o 4 0 1 10.21 9.85 0.41 o 5 0 1 6.35 6.84 0.50 o 6 0 1 187.39 191.86 4.55 o 7 0 1 36.49 34.91 0.70 o -7 1 1 45.42 41.38 0.69 o -6 1 1 2.06 2.43 0.36 o -5 1 1 277.18 282.49 2.19 o -4 1 1 15.89 13.88 0.43 o -3 1 1 270.27 257.68 0.98 o -2 1 1 200.36 199.96 3.44 o -1 1 1 820.13 874.25 11.80 o 0 1 1 1476.33 1565.76 36.40 o 1 1 1 5297.19 4925.36 41.49 o 2 1 1 890.11 863.15 3.82 o 3 1 1 393.75 466.56 4.70 o 4 1 1 24.39 21.43 0.88 o 5 1 1 47.66 41.10 0.53 o 6 1 1 2.98 1.42 0.45 o 7 1 1 0.85 2.42 0.56 o -7 2 1 7.37 7.81 0.54 o -6 2 1 16.89 17.55 0.59 o -5 2 1 44.60 49.82 0.69 o -4 2 1 164.38 174.06 1.73 o -3 2 1 316.94 329.83 2.78 o -2 2 1 9.85 12.81 0.40 o -1 2 1 30498.00 25765.24 588.52 o 0 2 1 5403.64 5038.87 222.35 o 1 2 1 241.57 261.21 7.14 o 2 2 1 3335.31 3225.21 54.22 o 3 2 1 37.48 34.33 0.52 o 4 2 1 0.03 0.24 0.37 o 5 2 1 8.01 7.97 0.48 o 6 2 1 119.34 120.10 0.79 o 7 2 1 13.81 16.26 0.60 o -6 3 1 7.57 7.20 0.38 o -5 3 1 202.03 204.77 3.13 o -4 3 1 63.31 58.67 0.76 o -3 3 1 120.06 115.06 0.92 o -2 3 1 730.63 735.89 6.76 o -1 3 1 3.92 4.41 0.33 o 0 3 1 344.27 313.01 9.68 o 1 3 1 58.62 47.08 1.39 o 2 3 1 147.67 134.08 2.44 o 3 3 1 3.04 9.81 0.59 o 4 3 1 740.73 717.69 9.46 o 5 3 1 7.81 7.83 0.44 o 6 3 1 12.96 14.96 0.70 o 7 3 1 11.58 11.23 0.49 o -6 4 1 18.10 15.83 0.41 o -5 4 1 1.05 0.97 0.31 o -4 4 1 1.42 0.83 0.38 o -3 4 1 1.22 1.94 0.31 o -2 4 1 1035.09 1064.10 16.62 o -1 4 1 2374.00 2370.34 54.27 o 0 4 1 110.21 135.15 4.24 o 1 4 1 474.07 481.56 15.09 o 2 4 1 604.75 633.29 16.33 o 3 4 1 247.67 245.76 4.88 o 4 4 1 179.39 176.42 3.21 o 5 4 1 66.80 67.26 1.16 o 6 4 1 0.02 0.53 0.47 o -6 5 1 27.45 22.73 0.44 o -5 5 1 0.63 0.62 0.34 o -4 5 1 17.87 18.51 0.56 o -3 5 1 23.79 21.83 0.37 o -2 5 1 441.54 432.79 6.09 o -1 5 1 37.53 32.26 0.80 o 0 5 1 448.58 436.98 11.43 o 1 5 1 214.43 200.04 7.34 o 2 5 1 0.19 0.14 0.26 o 3 5 1 361.33 360.54 9.52 o 4 5 1 82.44 78.27 1.24 o 5 5 1 6.85 4.81 0.30 o 6 5 1 3.31 3.82 0.45 o -5 6 1 0.64 1.24 0.39 o -4 6 1 23.54 25.54 0.45 o -3 6 1 6.27 5.47 0.35 o -2 6 1 471.11 480.15 10.52 o -1 6 1 55.61 56.76 2.05 o 0 6 1 82.84 76.64 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o -3 -6 2 1.25 1.09 0.31 o -2 -6 2 72.94 70.53 1.54 o -1 -6 2 220.26 211.51 4.94 o 0 -6 2 1.66 0.67 0.32 o 1 -6 2 1.22 1.86 0.30 o 2 -6 2 37.64 32.42 1.17 o 3 -6 2 0.83 1.73 0.32 o 4 -6 2 0.03 0.64 0.34 o 5 -6 2 34.25 31.80 0.94 o -6 -5 2 25.96 27.72 0.91 o -5 -5 2 8.05 8.05 0.39 o -4 -5 2 227.90 232.87 5.13 o -3 -5 2 38.28 37.63 0.66 o -2 -5 2 47.23 45.08 1.54 o -1 -5 2 49.50 46.30 1.73 o 0 -5 2 281.61 272.60 7.90 o 1 -5 2 8.22 7.56 0.44 o 2 -5 2 47.92 46.77 0.60 o 3 -5 2 34.84 35.41 1.23 o 4 -5 2 1.84 2.15 0.35 o 5 -5 2 21.31 18.93 0.42 o -6 -4 2 0.00 0.61 0.39 o -5 -4 2 0.74 0.41 0.35 o -4 -4 2 7.78 7.88 0.33 o -3 -4 2 203.22 202.08 5.64 o -2 -4 2 20.02 20.85 0.54 o -1 -4 2 39.05 36.24 0.81 o 0 -4 2 118.30 111.98 3.14 o 1 -4 2 19.71 18.63 0.47 o 2 -4 2 3.30 4.10 0.35 o 3 -4 2 4.35 3.74 0.40 o 4 -4 2 29.31 32.80 0.85 o 5 -4 2 31.31 32.41 0.77 o 6 -4 2 0.67 1.13 0.36 o -6 -3 2 85.75 89.78 1.40 o -5 -3 2 7.58 7.45 0.33 o -4 -3 2 654.73 638.36 8.79 o -3 -3 2 86.45 83.83 1.33 o -2 -3 2 67.46 54.41 1.28 o -1 -3 2 7.54 3.79 0.30 o 0 -3 2 10.85 7.50 0.44 o 1 -3 2 6.29 4.32 0.33 o 2 -3 2 18.64 18.69 0.39 o 3 -3 2 109.83 110.32 0.92 o 4 -3 2 189.55 188.64 2.59 o 5 -3 2 99.79 102.61 1.03 o 6 -3 2 26.89 26.12 0.61 o -7 -2 2 40.27 41.75 1.76 o -6 -2 2 48.82 47.53 0.83 o -5 -2 2 42.82 41.30 0.46 o -4 -2 2 0.16 0.51 0.36 o -3 -2 2 300.86 299.38 3.44 o -2 -2 2 171.60 157.89 2.32 o -1 -2 2 7.35 8.70 0.42 o 0 -2 2 2158.47 2095.76 102.41 o 1 -2 2 179.89 176.21 2.39 o 2 -2 2 27.69 28.71 0.44 o 3 -2 2 258.90 273.00 1.57 o 4 -2 2 160.59 172.48 3.53 o 5 -2 2 13.43 12.22 0.50 o 6 -2 2 0.00 0.32 0.49 o 7 -2 2 5.15 5.46 0.54 o -7 -1 2 41.62 41.74 0.86 o -6 -1 2 54.19 55.67 0.79 o -5 -1 2 51.21 50.80 0.53 o -4 -1 2 47.24 43.27 0.43 o -3 -1 2 5.25 9.83 0.46 o -2 -1 2 313.37 301.58 2.67 o -1 -1 2 2647.41 2606.25 20.43 o 0 -1 2 151.66 178.77 5.85 o 1 -1 2 1385.56 1346.92 14.02 o 2 -1 2 31.72 35.84 0.85 o 3 -1 2 82.33 82.03 0.72 o 4 -1 2 64.94 67.14 0.80 o 5 -1 2 137.12 140.70 1.08 o 6 -1 2 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