#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017758.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_2017758_Fobs loop_ _publ_author_name 'Sridhar, Balasubramanian' 'Ravikumar, Krishnan' _publ_section_title ; Supramolecular hydrogen-bonded networks in cytosinium nicotinate monohydrate and cytosinium isonicotinate cytosine dihydrate ; _journal_coeditor_code SF3134 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o414 _journal_page_last o417 _journal_volume 66 _journal_year 2010 _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 104.374 _cell_angle_gamma 90.000 _cell_length_a 7.5314 _cell_length_b 18.2710 _cell_length_c 8.4249 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file sf3134Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AD92m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.65 _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 0 950.42 904.32 12.39 o 4 0 0 3.88 3.91 0.35 o 6 0 0 137.48 131.02 3.16 o 8 0 0 14.94 14.00 1.15 o 1 1 0 1451.93 1569.00 16.25 o 2 1 0 263.58 292.98 3.15 o 3 1 0 91.65 85.51 0.98 o 4 1 0 890.93 900.64 8.76 o 5 1 0 675.07 680.82 7.30 o 6 1 0 29.14 29.55 1.28 o 7 1 0 261.98 256.36 4.16 o 8 1 0 326.06 327.99 5.37 o 0 2 0 2037.57 2022.16 30.64 o 1 2 0 8389.31 8608.37 117.23 o 2 2 0 0.01 0.20 2.62 o 3 2 0 414.21 345.96 4.01 o 4 2 0 22.43 18.50 0.42 o 5 2 0 136.18 135.75 2.15 o 6 2 0 224.75 218.83 3.10 o 7 2 0 0.49 0.30 0.39 o 8 2 0 128.20 127.83 3.81 o 1 3 0 124.16 100.78 1.13 o 2 3 0 0.66 0.46 2.83 o 3 3 0 75.69 84.78 1.05 o 4 3 0 26.00 25.10 0.52 o 5 3 0 37.46 39.03 0.77 o 6 3 0 5.98 6.81 0.54 o 7 3 0 138.27 141.58 2.58 o 8 3 0 197.99 203.58 3.63 o 0 4 0 3853.90 3984.28 53.91 o 1 4 0 15.57 17.58 0.31 o 2 4 0 795.31 833.99 9.34 o 3 4 0 436.10 425.99 5.12 o 4 4 0 163.89 148.20 1.75 o 5 4 0 69.34 64.05 1.13 o 6 4 0 12.89 12.60 0.59 o 7 4 0 114.28 113.75 1.97 o 8 4 0 36.73 36.47 1.18 o 1 5 0 246.06 269.00 2.70 o 2 5 0 32.37 37.49 0.57 o 3 5 0 1.00 0.82 0.31 o 4 5 0 341.64 340.46 4.10 o 5 5 0 8.60 5.85 0.31 o 6 5 0 6.79 5.76 0.33 o 7 5 0 12.05 11.18 0.63 o 8 5 0 0.06 -0.20 0.38 o 0 6 0 884.23 832.52 11.35 o 1 6 0 1831.86 1739.56 16.73 o 2 6 0 843.90 883.22 9.09 o 3 6 0 195.54 200.47 2.49 o 4 6 0 44.35 44.89 0.85 o 5 6 0 32.15 33.53 0.72 o 6 6 0 10.81 11.66 0.57 o 7 6 0 9.82 10.08 0.62 o 8 6 0 25.49 23.35 1.04 o 1 7 0 19.00 16.88 0.33 o 2 7 0 4.83 4.86 0.25 o 3 7 0 5.20 5.14 0.28 o 4 7 0 1.90 2.65 0.28 o 5 7 0 157.30 150.58 2.06 o 6 7 0 78.82 75.05 1.21 o 7 7 0 151.74 149.67 2.48 o 8 7 0 7.28 6.28 0.62 o 0 8 0 4092.92 4583.90 61.97 o 1 8 0 1933.20 2170.20 20.93 o 2 8 0 46.82 39.56 0.53 o 3 8 0 210.21 200.29 2.49 o 4 8 0 1.37 1.62 0.28 o 5 8 0 91.31 92.55 1.42 o 6 8 0 0.11 0.58 0.36 o 7 8 0 44.92 41.72 1.33 o 8 8 0 23.21 23.81 1.16 o 1 9 0 29.61 32.44 0.56 o 2 9 0 163.01 142.36 1.55 o 3 9 0 82.73 75.08 1.13 o 4 9 0 130.22 122.14 1.70 o 5 9 0 51.88 49.35 0.92 o 6 9 0 98.48 94.65 1.49 o 7 9 0 45.84 44.64 1.26 o 0 10 0 855.60 1022.50 14.13 o 1 10 0 1958.46 2180.90 20.96 o 2 10 0 210.77 192.38 2.04 o 3 10 0 0.55 0.97 0.31 o 4 10 0 82.77 82.18 1.40 o 5 10 0 0.60 0.69 0.28 o 6 10 0 12.84 12.50 0.57 o 7 10 0 3.89 3.45 0.33 o 1 11 0 392.25 388.85 3.98 o 2 11 0 158.94 152.12 1.71 o 3 11 0 185.64 176.79 2.31 o 4 11 0 199.62 204.48 2.68 o 5 11 0 0.01 -0.28 0.39 o 6 11 0 15.32 14.73 0.57 o 7 11 0 60.61 62.33 1.29 o 0 12 0 1820.86 2118.85 28.95 o 1 12 0 2.49 2.44 0.30 o 2 12 0 459.09 462.78 4.98 o 3 12 0 530.88 534.41 6.31 o 4 12 0 27.25 28.71 0.71 o 5 12 0 171.31 173.08 2.40 o 6 12 0 18.14 18.03 0.66 o 7 12 0 12.36 12.67 0.62 o 1 13 0 5.72 3.99 0.25 o 2 13 0 173.74 162.51 2.16 o 3 13 0 4.46 4.68 0.28 o 4 13 0 382.16 394.72 4.81 o 5 13 0 311.68 317.73 4.05 o 6 13 0 5.91 6.28 0.46 o 0 14 0 0.28 0.00 0.40 o 1 14 0 153.15 152.39 1.84 o 2 14 0 0.89 0.89 0.26 o 3 14 0 212.37 215.36 2.73 o 4 14 0 96.52 98.09 1.59 o 5 14 0 0.21 0.23 0.28 o 6 14 0 1.98 2.33 0.37 o 1 15 0 27.41 27.37 0.62 o 2 15 0 8.62 6.60 0.31 o 3 15 0 2.93 3.22 0.32 o 4 15 0 4.61 4.57 0.42 o 5 15 0 9.39 9.50 0.62 o 6 15 0 1.57 2.44 0.34 o 0 16 0 156.50 137.77 2.87 o 1 16 0 187.49 173.78 2.95 o 2 16 0 2.57 3.16 0.35 o 3 16 0 120.37 124.55 2.43 o 4 16 0 43.61 45.51 1.39 o 5 16 0 31.80 31.08 1.04 o 1 17 0 40.10 40.73 0.93 o 2 17 0 2.81 2.98 0.35 o 3 17 0 0.23 0.17 0.35 o 4 17 0 14.07 15.33 0.69 o 5 17 0 0.96 0.69 0.35 o 0 18 0 5.39 4.10 1.04 o 1 18 0 153.33 131.64 2.10 o 2 18 0 0.12 0.00 0.35 o 3 18 0 18.87 18.63 0.97 o 4 18 0 5.60 5.10 0.69 o 1 19 0 6.86 8.44 0.69 o 2 19 0 20.71 21.31 0.76 o 3 19 0 16.16 17.41 0.69 o 4 19 0 46.75 57.88 1.92 o 0 20 0 242.85 216.47 7.98 o 1 20 0 9.47 9.43 0.69 o 2 20 0 6.13 7.04 0.69 o 3 20 0 18.94 19.71 0.91 o 1 21 0 22.94 23.95 1.20 o 2 21 0 2.71 2.73 0.35 o -7 0 1 128.20 133.21 3.43 o -5 0 1 127.18 140.92 2.15 o -3 0 1 7.26 5.48 0.35 o -1 0 1 156.55 185.24 2.92 o 1 0 1 560.21 574.07 10.81 o 3 0 1 47.25 43.23 0.75 o 5 0 1 213.54 213.64 3.72 o 7 0 1 165.50 161.34 4.15 o -8 1 1 45.96 45.52 1.39 o -7 1 1 14.95 13.89 0.69 o -6 1 1 39.02 35.60 0.83 o -5 1 1 133.44 127.34 1.47 o -4 1 1 142.18 134.54 1.47 o -3 1 1 332.31 316.00 3.19 o -2 1 1 77.48 89.45 0.98 o -1 1 1 371.83 325.18 3.19 o 0 1 1 56.07 36.90 0.96 o 1 1 1 1338.61 1518.03 19.37 o 2 1 1 507.25 541.71 5.65 o 3 1 1 175.16 198.02 2.04 o 4 1 1 4.74 4.53 0.25 o 5 1 1 58.92 53.66 0.84 o 6 1 1 106.38 104.89 1.78 o 7 1 1 5.45 4.96 0.69 o 8 1 1 35.55 32.99 1.18 o -8 2 1 8.98 8.16 0.90 o -7 2 1 1.71 1.73 0.35 o -6 2 1 97.43 95.60 1.60 o -5 2 1 115.95 95.80 1.66 o -4 2 1 650.28 671.11 6.62 o -3 2 1 191.70 177.88 1.90 o -2 2 1 1084.36 984.33 9.50 o -1 2 1 324.00 301.34 2.94 o 0 2 1 843.10 864.09 12.82 o 1 2 1 1487.46 1756.20 24.78 o 2 2 1 1242.04 1410.14 14.56 o 3 2 1 130.98 148.90 1.71 o 4 2 1 230.65 249.56 3.01 o 5 2 1 19.14 16.52 0.44 o 6 2 1 56.83 52.30 1.15 o 7 2 1 182.95 174.87 3.12 o 8 2 1 7.41 7.98 0.90 o -8 3 1 4.36 4.33 0.52 o -7 3 1 2.96 2.87 0.38 o -6 3 1 289.82 289.68 3.63 o -5 3 1 55.95 49.41 0.93 o -4 3 1 1115.94 1147.80 11.18 o -3 3 1 328.84 331.67 3.51 o -2 3 1 1967.65 1884.60 19.35 o -1 3 1 1226.15 1241.47 11.95 o 0 3 1 177.64 160.80 1.71 o 1 3 1 1644.90 1963.17 20.74 o 2 3 1 5863.71 6795.31 76.76 o 3 3 1 2322.06 2830.05 29.17 o 4 3 1 1507.60 1755.95 19.62 o 5 3 1 35.92 32.91 0.67 o 6 3 1 40.44 38.78 0.93 o 7 3 1 147.17 142.15 2.67 o 8 3 1 63.91 61.56 1.60 o -8 4 1 32.12 30.47 1.04 o -7 4 1 31.60 31.40 0.93 o -6 4 1 70.90 75.33 1.40 o -5 4 1 793.59 822.45 9.39 o -4 4 1 70.30 56.49 1.29 o -3 4 1 427.50 449.26 4.75 o -2 4 1 532.38 519.62 5.42 o -1 4 1 22.35 22.74 0.25 o 0 4 1 1609.85 1668.42 17.22 o 1 4 1 786.20 881.31 9.13 o 2 4 1 1984.38 2147.77 22.16 o 3 4 1 1247.46 1477.94 15.31 o 4 4 1 0.46 1.29 0.26 o 5 4 1 80.06 74.18 1.45 o 6 4 1 111.79 102.80 1.78 o 7 4 1 11.62 11.17 0.62 o 8 4 1 30.93 28.36 1.20 o -8 5 1 49.91 48.27 1.39 o -7 5 1 3.68 2.71 0.42 o -6 5 1 22.11 21.06 0.59 o -5 5 1 18.16 20.89 0.57 o -4 5 1 1943.88 1955.48 21.93 o -3 5 1 205.24 190.34 2.16 o -2 5 1 623.84 685.13 7.19 o -1 5 1 3328.49 3215.89 37.28 o 0 5 1 542.49 495.97 4.81 o 1 5 1 68.80 66.71 1.20 o 2 5 1 4980.32 5976.61 61.28 o 3 5 1 198.07 244.30 3.12 o 4 5 1 136.73 166.14 1.97 o 5 5 1 9.44 11.70 0.40 o 6 5 1 8.08 6.57 0.41 o 7 5 1 102.76 100.18 1.86 o 8 5 1 33.58 31.06 1.18 o -8 6 1 0.30 0.81 0.44 o -7 6 1 20.38 18.89 0.70 o -6 6 1 95.43 102.38 1.49 o -5 6 1 54.71 47.09 0.93 o -4 6 1 1400.06 1452.12 16.27 o -3 6 1 1571.48 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182.04 2.72 o 3 16 1 439.26 454.76 6.08 o 4 16 1 0.84 0.97 0.31 o 5 16 1 53.61 54.49 1.39 o -5 17 1 18.99 21.04 1.04 o -4 17 1 200.41 208.38 3.03 o -3 17 1 43.08 36.82 0.93 o -2 17 1 56.62 50.08 1.50 o -1 17 1 55.96 55.01 1.15 o 0 17 1 55.22 48.65 0.85 o 1 17 1 94.16 88.31 1.55 o 2 17 1 133.72 141.52 2.50 o 3 17 1 37.24 39.49 1.10 o 4 17 1 4.25 4.67 0.56 o 5 17 1 15.00 16.95 0.75 o -5 18 1 7.43 6.81 0.69 o -4 18 1 50.59 51.15 1.39 o -3 18 1 86.57 80.77 1.73 o -2 18 1 0.14 0.87 0.35 o -1 18 1 4.91 4.64 0.42 o 0 18 1 25.07 29.00 1.04 o 1 18 1 100.58 88.83 1.73 o 2 18 1 0.04 -0.52 0.35 o 3 18 1 7.93 7.04 0.69 o 4 18 1 2.71 2.13 0.35 o -4 19 1 0.04 0.00 0.35 o -3 19 1 27.23 24.71 1.04 o -2 19 1 21.42 22.70 0.82 o -1 19 1 50.49 46.21 1.02 o 0 19 1 55.13 55.28 1.40 o 1 19 1 196.02 181.90 3.12 o 2 19 1 2.27 2.64 0.35 o 3 19 1 5.36 5.68 0.69 o -3 20 1 34.97 35.90 1.10 o -2 20 1 0.35 1.21 0.35 o -1 20 1 0.01 0.35 0.35 o 0 20 1 2.81 4.23 0.62 o 1 20 1 10.34 11.37 0.69 o 2 20 1 26.21 29.84 1.04 o 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