#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180843 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/74/2017419.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_2017419_Fobs loop_ _publ_author_name 'Bensegueni, Med Abdellatif' 'Cherouana, Aouatef' 'Bendjeddou, Lamia' 'Lecomte, Claude' 'Dahaoui, Slimane' _publ_section_title ; Influence of anion substitution on hydrogen-bonding patterns of salt compounds: cytosinium hydrogen sulfate and cytosinium perchlorate ; _journal_coeditor_code BD3008 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o607 _journal_page_last o611 _journal_volume 65 _journal_year 2009 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.791 _cell_angle_gamma 90.000 _cell_length_a 14.6760 _cell_length_b 7.4350 _cell_length_c 7.5740 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.6599 _cod_data_source_file bd3008Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.32 _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+1/2' 'x+1/2, y+1/2, 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 11 1 -11 150.79 100.25 38.56 o 4 2 -11 21.71 51.41 35.99 o 6 2 -11 2.09 3.86 29.56 o 8 2 -11 26.95 32.13 32.13 o 10 2 -11 4.08 -15.42 28.27 o 12 2 -11 2.31 -21.85 41.13 o 7 3 -11 293.48 241.62 52.69 o 9 3 -11 72.38 50.12 30.85 o 11 1 -10 5.19 29.56 23.13 o 13 1 -10 11.43 28.27 24.42 o -2 2 -10 24.65 32.13 30.85 o 0 2 -10 54.16 74.54 30.85 o 2 2 -10 95.54 91.25 30.85 o 4 2 -10 110.53 86.11 29.56 o 6 2 -10 64.11 66.83 37.27 o 8 2 -10 723.23 777.56 56.55 o 10 2 -10 209.86 228.77 39.84 o 12 2 -10 209.32 176.08 29.56 o -1 3 -10 12.66 2.57 41.13 o 1 3 -10 51.41 42.41 28.27 o 3 3 -10 30.00 30.85 25.70 o 5 3 -10 65.29 47.55 26.99 o 7 3 -10 66.42 65.55 28.27 o 9 3 -10 23.44 -6.43 26.99 o 11 3 -10 76.36 43.70 38.56 o 13 3 -10 2.12 37.27 34.70 o 2 4 -10 115.82 125.95 32.13 o 4 4 -10 17.64 14.14 28.27 o 6 4 -10 40.57 41.13 39.84 o 8 4 -10 453.75 453.68 52.69 o 10 4 -10 94.88 55.26 39.84 o 12 4 -10 136.82 101.53 41.13 o 3 5 -10 66.25 62.98 33.42 o 5 5 -10 36.18 57.83 47.55 o 7 5 -10 10.29 7.71 29.56 o 9 5 -10 49.27 26.99 28.27 o 11 5 -10 28.27 37.27 39.84 o 13 1 -9 262.90 246.76 30.85 o -4 2 -9 76.01 95.11 30.85 o -2 2 -9 90.63 61.69 25.70 o 6 2 -9 1.67 -19.28 19.28 o 8 2 -9 1.65 -9.00 28.27 o 10 2 -9 7.22 2.57 19.28 o 12 2 -9 4.19 9.00 19.28 o -5 3 -9 115.84 82.25 42.41 o -3 3 -9 409.79 361.15 52.69 o -1 3 -9 99.26 46.27 37.27 o 1 3 -9 85.97 102.82 35.99 o 3 3 -9 135.23 127.24 37.27 o 5 3 -9 981.51 884.23 53.98 o 7 3 -9 126.77 133.66 34.70 o 9 3 -9 421.96 472.96 38.56 o 11 3 -9 630.96 611.77 51.41 o 13 3 -9 166.38 131.09 28.27 o -4 4 -9 24.82 23.13 29.56 o -2 4 -9 65.36 33.42 28.27 o 0 4 -9 38.65 30.85 34.70 o 2 4 -9 26.02 19.28 34.70 o 4 4 -9 182.51 199.21 29.56 o 6 4 -9 29.36 24.42 33.42 o 8 4 -9 251.60 251.90 39.84 o 10 4 -9 80.93 69.40 26.99 o 12 4 -9 34.76 12.85 23.13 o -1 5 -9 158.57 142.66 34.70 o 1 5 -9 328.51 341.87 42.41 o 3 5 -9 135.40 129.81 32.13 o 5 5 -9 24.64 26.99 28.27 o 7 5 -9 16.39 10.28 26.99 o 9 5 -9 124.34 110.53 41.13 o 11 5 -9 199.29 172.22 33.42 o 13 5 -9 72.72 56.55 34.70 o 0 6 -9 49.57 46.27 30.85 o 2 6 -9 120.64 118.24 33.42 o 4 6 -9 25.38 48.84 32.13 o 6 6 -9 173.59 141.37 34.70 o 8 6 -9 20.56 1.29 30.85 o 10 6 -9 154.56 113.10 34.70 o 12 6 -9 4.69 -14.14 26.99 o 13 1 -8 23.30 12.85 21.85 o -8 2 -8 435.47 345.72 43.70 o -6 2 -8 192.37 183.79 32.13 o -4 2 -8 120.07 132.38 26.99 o 8 2 -8 414.92 403.56 35.99 o 10 2 -8 541.31 511.52 38.56 o 12 2 -8 365.20 295.60 28.27 o -7 3 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102.34 102.82 37.27 o 6 6 -8 261.32 242.91 42.41 o 8 6 -8 107.76 145.23 39.84 o 10 6 -8 10.24 25.70 25.70 o 12 6 -8 128.86 92.54 37.27 o -1 7 -8 124.50 118.24 44.98 o 1 7 -8 162.57 205.64 38.56 o 3 7 -8 52.90 35.99 41.13 o 5 7 -8 22.38 2.57 28.27 o 7 7 -8 96.24 83.54 29.56 o 9 7 -8 43.65 14.14 39.84 o 11 7 -8 40.85 2.57 23.13 o 4 8 -8 112.26 133.66 50.12 o 6 8 -8 160.17 106.67 46.27 o -7 1 -7 136.38 128.52 30.85 o -5 1 -7 831.74 726.15 44.98 o 11 1 -7 45.22 37.27 12.85 o 13 1 -7 712.05 690.16 43.70 o -10 2 -7 171.11 197.92 44.98 o -8 2 -7 203.44 210.80 25.06 o -6 2 -7 69.61 44.74 15.93 o -4 2 -7 16.95 11.57 15.42 o 8 2 -7 54.84 44.98 14.14 o 10 2 -7 138.00 111.81 16.71 o 12 2 -7 11.43 10.28 17.99 o -9 3 -7 38.13 51.41 28.27 o -7 3 -7 35.38 30.38 16.28 o -5 3 -7 52.55 56.34 19.52 o -3 3 -7 632.93 589.92 44.98 o -1 3 -7 347.66 366.29 30.85 o 1 3 -7 3033.19 3123.09 132.38 o 3 3 -7 5.14 28.27 16.71 o 5 3 -7 627.27 618.19 41.13 o 7 3 -7 1128.75 1064.16 56.55 o 9 3 -7 40.97 38.56 14.14 o 11 3 -7 922.23 998.62 55.26 o 13 3 -7 133.82 98.96 19.28 o -8 4 -7 10.69 13.15 27.63 o -6 4 -7 64.64 50.88 32.13 o -4 4 -7 2.76 10.28 28.27 o -2 4 -7 98.62 109.24 23.13 o 0 4 -7 195.96 203.07 29.56 o 2 4 -7 107.69 96.39 29.56 o 4 4 -7 507.56 533.37 41.13 o 6 4 -7 60.20 42.41 21.85 o 8 4 -7 303.46 272.47 25.70 o 10 4 -7 60.88 59.12 17.99 o 12 4 -7 8.01 -2.57 16.71 o -7 5 -7 83.20 67.82 19.52 o -5 5 -7 314.66 271.18 43.70 o -3 5 -7 509.37 529.67 46.27 o -1 5 -7 845.08 822.54 55.26 o 1 5 -7 373.86 313.59 32.13 o 3 5 -7 67.71 93.82 25.70 o 5 5 -7 129.37 141.37 26.99 o 7 5 -7 176.75 169.65 25.70 o 9 5 -7 52.97 61.69 26.99 o 11 5 -7 87.96 118.24 23.13 o 13 5 -7 203.74 155.51 28.27 o -6 6 -7 92.88 78.53 26.54 o -4 6 -7 63.00 44.02 24.88 o -2 6 -7 155.33 146.52 29.56 o 0 6 -7 68.87 56.55 29.56 o 2 6 -7 103.04 93.82 23.13 o 4 6 -7 67.98 61.69 29.56 o 6 6 -7 256.31 278.89 38.56 o 8 6 -7 71.75 50.12 21.85 o 10 6 -7 160.92 158.08 26.99 o 12 6 -7 50.71 25.70 33.42 o -5 7 -7 158.45 156.82 35.13 o -3 7 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1215.40 1188.83 51.41 o 10 2 -6 42.18 46.27 14.14 o 12 2 -6 170.69 113.10 19.28 o -11 3 -6 19.56 10.97 18.61 o -9 3 -6 1.20 -20.00 21.85 o -7 3 -6 21.11 23.29 15.13 o -5 3 -6 17.57 20.67 9.93 o -3 3 -6 307.27 319.07 22.72 o -1 3 -6 78.83 71.97 16.71 o 1 3 -6 341.92 330.30 25.70 o 3 3 -6 72.19 77.11 19.28 o 5 3 -6 152.77 176.08 21.85 o 7 3 -6 289.48 254.47 24.42 o 9 3 -6 16.08 14.14 11.57 o 11 3 -6 89.91 68.12 12.85 o 13 3 -6 27.92 10.28 15.42 o -10 4 -6 80.55 92.87 20.43 o -8 4 -6 186.33 194.08 24.49 o -6 4 -6 164.99 168.19 18.13 o -4 4 -6 437.14 413.09 20.36 o -2 4 -6 1070.75 998.62 53.98 o 0 4 -6 138.44 146.52 21.85 o 2 4 -6 2010.19 2043.50 89.97 o 4 4 -6 791.65 703.02 39.84 o 6 4 -6 1437.73 1466.44 66.83 o 8 4 -6 1142.21 1110.43 56.55 o 10 4 -6 52.72 30.85 19.28 o 12 4 -6 154.91 136.23 23.13 o -9 5 -6 121.40 88.91 24.00 o -7 5 -6 133.07 108.11 19.75 o -5 5 -6 412.67 400.34 21.07 o -3 5 -6 84.07 57.83 25.70 o -1 5 -6 92.79 109.24 20.56 o 1 5 -6 82.62 82.25 17.99 o 3 5 -6 10.96 3.86 15.42 o 5 5 -6 113.36 101.53 19.28 o 7 5 -6 64.84 32.13 20.56 o 9 5 -6 54.87 24.42 20.56 o 11 5 -6 33.71 32.13 16.71 o 13 5 -6 214.30 185.07 28.27 o -8 6 -6 125.29 71.11 21.10 o -6 6 -6 346.39 377.19 21.06 o -4 6 -6 252.16 252.84 24.49 o -2 6 -6 179.38 212.06 35.99 o 0 6 -6 251.29 239.05 34.70 o 2 6 -6 302.12 335.44 32.13 o 4 6 -6 513.69 484.53 35.99 o 6 6 -6 41.30 32.13 16.71 o 8 6 -6 169.94 150.37 30.85 o 10 6 -6 219.02 183.79 26.99 o 12 6 -6 97.17 55.26 28.27 o -7 7 -6 76.04 63.69 19.43 o -5 7 -6 130.11 113.89 19.54 o -3 7 -6 252.63 249.00 19.26 o -1 7 -6 152.77 151.66 26.99 o 1 7 -6 21.65 20.56 21.85 o 3 7 -6 74.90 60.41 28.27 o 5 7 -6 0.10 5.14 25.70 o 7 7 -6 227.25 191.50 29.56 o 9 7 -6 34.67 61.69 30.85 o 11 7 -6 217.27 141.37 28.27 o -4 8 -6 352.11 383.42 28.72 o -2 8 -6 40.44 36.63 19.99 o 0 8 -6 280.96 300.91 28.00 o 2 8 -6 432.33 392.71 32.38 o 4 8 -6 214.77 210.78 33.42 o 6 8 -6 259.77 282.75 39.84 o 8 8 -6 231.42 182.50 42.41 o 10 8 -6 11.49 30.85 32.13 o 12 8 -6 22.89 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1740.99 1724.77 78.40 o 3 3 -5 3526.26 3430.26 132.38 o 5 3 -5 1560.52 1575.68 64.26 o 7 3 -5 3591.85 3455.96 138.80 o 9 3 -5 647.77 622.05 33.42 o 11 3 -5 795.82 795.55 37.27 o -12 4 -5 4.09 17.77 18.61 o -10 4 -5 51.80 58.48 24.54 o -8 4 -5 19.15 31.68 11.58 o -6 4 -5 114.22 108.23 12.57 o -4 4 -5 170.85 164.57 12.77 o -2 4 -5 524.45 504.38 24.88 o 0 4 -5 486.93 528.23 33.42 o 2 4 -5 6.56 -3.86 10.28 o 4 4 -5 659.52 664.46 34.70 o 6 4 -5 50.13 39.84 12.85 o 8 4 -5 71.79 71.97 16.71 o 10 4 -5 5.90 11.57 15.42 o 12 4 -5 97.65 95.11 19.28 o -11 5 -5 85.14 73.66 23.30 o -9 5 -5 230.01 240.48 18.07 o -7 5 -5 113.42 120.55 11.37 o -5 5 -5 552.41 570.18 23.57 o -3 5 -5 325.09 329.05 21.58 o -1 5 -5 662.78 595.06 39.84 o 1 5 -5 167.90 131.09 23.13 o 3 5 -5 456.18 421.55 33.42 o 5 5 -5 792.02 776.27 42.41 o 7 5 -5 557.53 519.23 33.42 o 9 5 -5 444.54 389.42 33.42 o 11 5 -5 879.88 840.53 50.12 o 13 5 -5 77.44 66.83 20.56 o -10 6 -5 75.15 53.15 20.36 o -8 6 -5 131.48 134.65 17.23 o -6 6 -5 160.80 152.62 15.49 o -4 6 -5 212.21 196.35 16.42 o -2 6 -5 24.49 5.14 16.71 o 0 6 -5 85.68 73.26 17.99 o 2 6 -5 214.02 196.64 29.56 o 4 6 -5 223.08 217.20 28.27 o 6 6 -5 196.83 215.92 24.42 o 8 6 -5 454.10 390.71 30.85 o 10 6 -5 202.85 183.79 26.99 o 12 6 -5 40.35 33.42 17.99 o -9 7 -5 88.49 72.03 28.92 o -7 7 -5 80.25 69.27 15.87 o -5 7 -5 408.93 400.47 24.96 o -3 7 -5 122.91 114.98 20.37 o -1 7 -5 269.28 230.18 21.30 o 1 7 -5 58.95 54.05 14.97 o 3 7 -5 16.61 10.28 24.42 o 5 7 -5 707.60 663.17 51.41 o 7 7 -5 28.09 12.85 19.28 o 9 7 -5 454.93 474.25 35.99 o 11 7 -5 158.05 114.38 32.13 o -6 8 -5 315.18 324.32 26.62 o -4 8 -5 42.42 20.29 14.95 o -2 8 -5 174.97 179.42 29.56 o 0 8 -5 40.33 35.75 18.77 o 2 8 -5 118.51 104.72 19.02 o 4 8 -5 249.51 241.62 30.85 o 6 8 -5 326.89 281.46 38.56 o 8 8 -5 83.53 91.25 24.42 o 10 8 -5 15.67 2.57 21.85 o 12 8 -5 174.21 136.23 38.56 o -3 9 -5 379.23 379.22 23.33 o -1 9 -5 368.05 340.57 33.85 o 1 9 -5 45.70 68.12 38.56 o 3 9 -5 591.02 631.04 52.69 o 5 9 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