#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180836 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/67/2016794.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_2016794_Fobs loop_ _publ_author_name 'Sridhar, Balasubramanian' 'Ravikumar, Krishnan' _publ_section_title ; Supramolecular hydrogen-bonded networks in cytosinium succinate and cytosinium 4-nitrobenzoate cytosine monohydrate ; _journal_coeditor_code DN3096 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o566 _journal_page_last o569 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.480 _cell_angle_gamma 90.000 _cell_length_a 15.6662 _cell_length_b 6.6959 _cell_length_c 18.7256 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file dn3096Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AD62 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.47 _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' '-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 2 0 0 1286.98 1153.02 15.10 o 4 0 0 28876.60 23806.82 879.86 o 6 0 0 2076.97 2547.90 28.47 o 8 0 0 1471.66 1385.81 15.91 o 10 0 0 426.69 335.17 5.44 o 12 0 0 1.99 3.61 0.71 o 14 0 0 107.29 121.33 2.98 o 16 0 0 193.45 170.78 5.14 o 18 0 0 894.80 1038.83 19.89 o 1 1 0 15.84 12.34 0.24 o 3 1 0 852.07 675.73 5.88 o 5 1 0 2272.54 2176.75 18.49 o 7 1 0 525.55 557.00 5.17 o 9 1 0 6108.26 6216.00 52.27 o 11 1 0 203.27 181.15 2.26 o 13 1 0 533.13 507.25 6.37 o 15 1 0 319.75 300.89 4.46 o 17 1 0 0.00 -0.54 0.82 o 0 2 0 2897.78 2663.70 29.65 o 2 2 0 1528.57 1442.21 11.51 o 4 2 0 641.83 617.33 5.17 o 6 2 0 974.96 989.38 8.14 o 8 2 0 229.48 230.44 2.52 o 10 2 0 7.70 6.18 0.69 o 12 2 0 56.87 48.67 1.27 o 14 2 0 144.21 140.07 2.64 o 16 2 0 83.08 86.04 2.15 o 1 3 0 2096.91 2160.49 17.19 o 3 3 0 2884.24 3185.56 25.16 o 5 3 0 4333.48 4600.80 36.18 o 7 3 0 4.82 3.80 0.42 o 9 3 0 826.18 756.86 10.01 o 11 3 0 2.60 1.55 0.82 o 13 3 0 6.26 4.66 0.63 o 15 3 0 23.65 23.51 1.23 o 0 4 0 2781.44 2565.82 28.98 o 2 4 0 5109.65 5827.25 45.71 o 4 4 0 1508.05 1609.04 13.13 o 6 4 0 674.27 727.15 9.09 o 8 4 0 606.05 583.44 7.95 o 10 4 0 1225.20 1191.46 12.23 o 12 4 0 563.38 555.73 6.39 o 14 4 0 169.31 185.57 3.39 o 1 5 0 13.53 26.58 0.74 o 3 5 0 282.34 294.78 3.29 o 5 5 0 1108.39 1109.04 10.18 o 7 5 0 842.88 889.74 10.88 o 9 5 0 1608.51 1687.07 18.14 o 11 5 0 296.00 300.39 4.53 o 13 5 0 15.45 13.03 1.09 o 0 6 0 874.08 807.32 14.65 o 2 6 0 116.65 103.31 2.12 o 4 6 0 163.06 130.17 2.46 o 6 6 0 11.38 9.53 1.00 o 8 6 0 62.55 60.55 2.98 o 10 6 0 41.83 42.96 2.75 o 12 6 0 0.56 -0.24 0.85 o 1 7 0 96.59 103.78 2.59 o 3 7 0 196.14 193.42 3.32 o 5 7 0 808.14 702.43 16.09 o 7 7 0 17.03 15.23 1.24 o -17 1 1 21.18 17.37 1.15 o -15 1 1 7.37 7.03 0.80 o -13 1 1 1018.62 971.89 11.00 o -11 1 1 71.54 57.46 1.12 o -9 1 1 7171.57 7335.48 61.54 o -7 1 1 362.74 335.31 3.53 o -5 1 1 7626.64 7687.39 65.99 o -3 1 1 369.96 239.94 2.09 o -1 1 1 3959.07 3709.00 29.13 o 1 1 1 16964.22 15857.32 386.02 o 3 1 1 8245.62 8341.68 69.75 o 5 1 1 6.42 5.20 0.27 o 7 1 1 438.13 461.84 4.40 o 9 1 1 571.78 597.81 5.68 o 11 1 1 119.75 117.08 1.88 o 13 1 1 483.12 461.63 6.24 o 15 1 1 141.90 139.14 2.71 o 17 1 1 334.88 320.37 5.62 o -16 2 1 2.32 4.01 0.79 o -14 2 1 13.41 11.34 0.89 o -12 2 1 1.25 0.62 0.45 o -10 2 1 357.32 386.51 5.83 o -8 2 1 105.51 110.55 1.93 o -6 2 1 1747.82 1829.19 14.64 o -4 2 1 10.45 15.86 0.39 o -2 2 1 242.00 300.17 2.64 o 0 2 1 1341.72 1301.97 10.40 o 2 2 1 710.81 758.13 6.80 o 4 2 1 105.92 144.17 1.61 o 6 2 1 1692.82 1755.90 15.15 o 8 2 1 379.67 379.58 3.80 o 10 2 1 184.11 187.97 2.80 o 12 2 1 7.65 13.67 1.98 o 14 2 1 65.31 64.51 1.78 o 16 2 1 146.63 162.29 3.09 o -17 3 1 4.62 4.95 0.89 o -15 3 1 22.74 16.96 1.07 o -13 3 1 73.57 77.28 1.70 o -11 3 1 173.42 144.55 2.55 o -9 3 1 526.90 504.37 8.18 o -7 3 1 464.27 547.57 5.23 o -5 3 1 141.93 165.25 1.77 o -3 3 1 285.66 316.89 2.92 o -1 3 1 8625.99 9508.15 74.06 o 1 3 1 2197.06 2241.06 17.82 o 3 3 1 294.71 357.31 3.24 o 5 3 1 152.68 185.52 2.13 o 7 3 1 259.37 275.62 3.33 o 9 3 1 555.33 526.75 5.75 o 11 3 1 6.07 7.79 0.66 o 13 3 1 70.55 72.99 1.84 o 15 3 1 12.76 13.90 1.05 o -14 4 1 394.74 404.21 6.27 o -12 4 1 192.17 198.69 3.01 o -10 4 1 97.66 103.94 1.93 o -8 4 1 248.50 243.71 3.17 o -6 4 1 37.21 29.47 0.85 o -4 4 1 3651.75 3922.39 31.02 o -2 4 1 386.84 367.99 3.47 o 0 4 1 1940.89 2098.91 16.88 o 2 4 1 538.64 547.05 4.86 o 4 4 1 2804.10 3020.43 25.82 o 6 4 1 343.94 338.70 3.61 o 8 4 1 14.87 18.06 1.50 o 10 4 1 255.33 246.67 3.39 o 12 4 1 3.24 4.89 0.71 o 14 4 1 1203.20 1218.81 13.98 o -13 5 1 27.52 29.11 1.42 o -11 5 1 1143.09 1246.64 14.83 o -9 5 1 164.06 162.93 4.44 o -7 5 1 2266.87 2352.71 29.50 o -5 5 1 258.01 254.64 3.38 o -3 5 1 208.94 179.71 2.29 o -1 5 1 575.42 641.03 6.15 o 1 5 1 14.03 9.26 0.53 o 3 5 1 341.12 325.75 3.90 o 5 5 1 1069.89 1072.42 10.70 o 7 5 1 18.36 18.26 1.04 o 9 5 1 68.05 71.00 1.99 o 11 5 1 402.60 396.36 6.11 o 13 5 1 159.51 163.63 3.23 o -12 6 1 64.68 65.56 2.30 o -10 6 1 1228.54 1260.79 15.92 o -8 6 1 386.68 385.41 6.80 o -6 6 1 434.05 399.83 6.01 o -4 6 1 3159.20 3043.92 31.05 o -2 6 1 130.22 125.51 2.36 o 0 6 1 530.10 457.35 5.75 o 2 6 1 161.88 126.96 2.40 o 4 6 1 175.22 218.18 3.42 o 6 6 1 212.22 227.27 4.47 o 8 6 1 1.21 1.64 0.85 o 10 6 1 47.15 49.51 2.00 o -7 7 1 39.36 31.70 1.70 o -5 7 1 15.89 13.64 1.48 o -3 7 1 0.55 -0.48 0.71 o -1 7 1 359.34 390.21 6.04 o 1 7 1 0.02 1.16 0.89 o 3 7 1 227.49 209.18 3.51 o 5 7 1 45.28 32.58 1.58 o 7 7 1 65.58 60.42 2.12 o -18 0 2 83.00 87.80 3.75 o -16 0 2 25.33 21.72 1.93 o -14 0 2 414.19 427.30 7.69 o -12 0 2 44.02 47.65 1.65 o -10 0 2 912.32 887.89 10.59 o -8 0 2 0.14 0.35 0.39 o -6 0 2 201.44 219.30 3.46 o -4 0 2 313.70 289.56 3.52 o -2 0 2 32.29 190.10 2.67 o 0 0 2 0.26 13.43 1.07 o 2 0 2 210.15 212.78 2.64 o 4 0 2 82.48 61.58 1.30 o 6 0 2 3139.47 3001.24 47.21 o 8 0 2 276.92 301.08 4.08 o 10 0 2 1346.92 1324.14 42.06 o 12 0 2 25.81 21.43 1.24 o 14 0 2 270.93 267.16 10.26 o 16 0 2 692.45 718.89 14.42 o -17 1 2 214.63 202.19 3.54 o -15 1 2 19.37 11.14 0.90 o -13 1 2 15.95 19.38 0.98 o -11 1 2 660.13 639.34 8.22 o -9 1 2 125.42 110.31 1.90 o -7 1 2 4476.04 4384.87 36.91 o -5 1 2 5013.20 4869.56 39.99 o -3 1 2 3073.97 3169.91 24.87 o -1 1 2 5695.61 5836.99 50.06 o 1 1 2 7754.74 7891.92 70.99 o 3 1 2 13828.53 13443.81 105.16 o 5 1 2 2067.96 2127.42 16.91 o 7 1 2 2370.75 2555.08 20.34 o 9 1 2 5.28 4.77 0.42 o 11 1 2 198.63 198.24 3.07 o 13 1 2 997.16 985.07 11.26 o 15 1 2 4.17 5.31 0.80 o 17 1 2 157.12 151.95 3.56 o -16 2 2 1.77 1.14 0.68 o -14 2 2 845.94 862.06 10.05 o -12 2 2 605.23 618.47 6.67 o -10 2 2 72.93 62.44 1.13 o -8 2 2 5998.46 6118.16 51.41 o -6 2 2 352.65 349.23 3.15 o -4 2 2 2775.62 2866.59 22.60 o -2 2 2 1.25 2.45 0.38 o 0 2 2 3917.47 4082.82 32.00 o 2 2 2 940.66 952.37 7.75 o 4 2 2 23504.05 25093.41 253.27 o 6 2 2 857.65 796.24 7.88 o 8 2 2 2100.20 2227.06 20.92 o 10 2 2 3687.81 3908.41 36.22 o 12 2 2 44.17 43.10 1.52 o 14 2 2 546.06 518.75 6.72 o 16 2 2 1.16 0.74 0.73 o -17 3 2 16.26 18.08 1.36 o -15 3 2 67.47 68.62 2.19 o -13 3 2 58.47 66.74 1.89 o -11 3 2 214.61 205.01 2.87 o -9 3 2 316.87 305.86 3.67 o -7 3 2 3.35 4.57 0.34 o -5 3 2 2646.11 2837.63 22.51 o -3 3 2 665.88 703.05 5.93 o -1 3 2 775.52 833.36 6.92 o 1 3 2 5435.75 6212.64 48.57 o 3 3 2 22.82 11.53 0.77 o 5 3 2 461.18 415.20 5.05 o 7 3 2 418.84 444.74 4.88 o 9 3 2 56.71 50.80 1.23 o 11 3 2 45.28 42.82 1.24 o 13 3 2 79.69 78.58 1.93 o 15 3 2 8.64 10.06 0.99 o -16 4 2 95.37 99.78 2.49 o -14 4 2 525.56 528.96 6.27 o -12 4 2 97.51 103.21 2.02 o -10 4 2 313.15 314.57 3.95 o -8 4 2 40.90 40.96 1.13 o -6 4 2 100.14 90.20 1.61 o -4 4 2 101.13 91.80 1.29 o -2 4 2 5.59 6.67 0.58 o 0 4 2 146.67 136.32 1.81 o 2 4 2 157.86 161.35 1.81 o 4 4 2 158.72 138.89 3.03 o 6 4 2 880.35 839.65 8.80 o 8 4 2 403.29 405.54 5.57 o 10 4 2 1520.32 1548.01 15.27 o 12 4 2 334.33 347.18 4.51 o 14 4 2 75.06 73.12 2.06 o -13 5 2 469.63 469.33 5.77 o -11 5 2 427.24 436.73 6.33 o -9 5 2 1929.75 2040.24 23.36 o -7 5 2 133.11 136.15 2.94 o -5 5 2 64.02 63.01 1.37 o -3 5 2 13.77 12.22 0.60 o -1 5 2 0.23 1.19 0.38 o 1 5 2 121.42 123.80 1.91 o 3 5 2 186.03 201.19 2.77 o 5 5 2 4297.46 4208.10 40.65 o 7 5 2 492.41 471.86 6.07 o 9 5 2 1487.01 1480.54 16.22 o 11 5 2 1.05 1.48 0.75 o 13 5 2 664.89 665.82 8.52 o -12 6 2 4.79 6.23 1.12 o -10 6 2 546.29 585.08 8.52 o -8 6 2 13.37 12.52 1.12 o -6 6 2 904.85 949.09 13.25 o -4 6 2 808.95 779.34 10.37 o -2 6 2 2.16 5.02 1.59 o 0 6 2 1236.32 1192.61 12.97 o 2 6 2 1319.56 1362.19 17.41 o 4 6 2 17.36 17.65 1.03 o 6 6 2 1072.61 1104.42 12.48 o 8 6 2 4.89 10.09 0.96 o 10 6 2 339.45 358.61 5.30 o -7 7 2 152.14 139.67 3.40 o -5 7 2 7.85 2.89 0.83 o -3 7 2 148.82 157.73 4.58 o -1 7 2 189.31 190.49 3.68 o 1 7 2 2.18 3.41 1.68 o 3 7 2 399.25 378.26 5.29 o 5 7 2 80.81 92.24 2.52 o 7 7 2 69.94 70.98 2.31 o -17 1 3 103.43 94.86 2.27 o -15 1 3 146.93 159.08 2.87 o -13 1 3 187.83 186.86 2.67 o -11 1 3 84.18 75.91 1.28 o -9 1 3 142.22 133.95 2.48 o -7 1 3 2001.69 2028.68 16.15 o -5 1 3 9830.39 10023.72 83.13 o -3 1 3 3336.86 3086.43 24.22 o -1 1 3 183.25 101.45 0.99 o 1 1 3 8229.53 8367.24 105.68 o 3 1 3 1841.59 1687.53 13.44 o 5 1 3 23993.13 25604.63 198.78 o 7 1 3 362.88 311.61 2.93 o 9 1 3 3392.40 3615.06 30.81 o 11 1 3 34.06 40.14 1.30 o 13 1 3 34.09 31.11 1.25 o 15 1 3 25.60 23.60 1.25 o 17 1 3 81.91 81.82 2.64 o -18 2 3 19.83 22.23 1.30 o -16 2 3 5.01 6.71 0.87 o -14 2 3 33.50 27.84 1.20 o -12 2 3 19.37 10.86 0.67 o -10 2 3 337.33 333.53 3.81 o -8 2 3 0.94 1.10 0.57 o -6 2 3 144.83 163.26 1.83 o -4 2 3 518.47 549.64 4.66 o -2 2 3 84.68 122.75 1.71 o 0 2 3 88.34 97.96 1.16 o 2 2 3 4230.02 4216.70 39.69 o 4 2 3 888.22 942.68 8.34 o 6 2 3 1339.55 1433.75 12.53 o 8 2 3 197.05 160.96 2.83 o 10 2 3 74.77 90.84 1.70 o 12 2 3 0.67 1.03 0.59 o 14 2 3 10.64 10.13 0.91 o 16 2 3 103.99 95.53 2.36 o -17 3 3 5.55 9.56 1.00 o -15 3 3 1.95 3.63 0.74 o -13 3 3 136.69 118.63 2.11 o -11 3 3 46.54 49.18 1.24 o -9 3 3 0.07 0.93 0.40 o -7 3 3 158.01 176.99 1.93 o -5 3 3 595.33 556.34 4.86 o -3 3 3 6021.97 6449.45 50.42 o -1 3 3 393.44 435.16 3.84 o 1 3 3 109.82 132.09 1.44 o 3 3 3 755.04 930.97 7.72 o 5 3 3 901.69 844.59 8.34 o 7 3 3 721.58 643.31 20.04 o 9 3 3 217.62 221.75 3.09 o 11 3 3 15.07 13.36 2.07 o 13 3 3 1.58 5.19 1.51 o 15 3 3 212.07 187.11 3.69 o -16 4 3 0.01 0.29 0.77 o -14 4 3 47.46 48.59 1.73 o -12 4 3 0.51 1.01 0.54 o -10 4 3 255.36 258.09 3.43 o -8 4 3 1352.54 1401.96 22.00 o -6 4 3 482.99 464.28 5.16 o -4 4 3 1163.58 1220.59 10.12 o -2 4 3 213.11 199.22 2.13 o 0 4 3 5048.02 5583.04 43.85 o 2 4 3 252.49 186.34 2.02 o 4 4 3 283.47 301.44 4.18 o 6 4 3 365.72 364.16 5.90 o 8 4 3 750.01 727.35 7.73 o 10 4 3 992.00 1003.78 10.40 o 12 4 3 204.58 207.83 4.02 o 14 4 3 29.39 32.50 1.68 o -13 5 3 0.10 0.97 0.75 o -11 5 3 5.53 4.89 0.82 o -9 5 3 661.89 684.67 9.63 o -7 5 3 84.26 82.78 1.83 o -5 5 3 1.86 2.05 0.53 o -3 5 3 397.45 450.90 5.27 o -1 5 3 387.72 326.77 3.96 o 1 5 3 388.83 353.24 4.15 o 3 5 3 4436.71 4523.16 44.05 o 5 5 3 268.29 250.21 3.34 o 7 5 3 2794.26 2971.81 30.74 o 9 5 3 102.41 109.74 2.43 o 11 5 3 180.24 175.26 3.29 o 13 5 3 52.20 54.56 1.89 o -12 6 3 0.66 0.64 0.89 o -10 6 3 40.72 41.07 1.77 o -8 6 3 39.29 49.08 1.80 o -6 6 3 156.29 134.40 2.86 o -4 6 3 321.98 290.20 4.13 o -2 6 3 35.99 33.42 1.12 o 0 6 3 3738.33 3482.02 32.34 o 2 6 3 740.88 683.34 7.39 o 4 6 3 634.68 603.53 8.43 o 6 6 3 2500.66 2497.38 26.24 o 8 6 3 152.21 145.49 3.05 o 10 6 3 8.13 11.00 1.05 o -7 7 3 114.16 106.60 2.72 o -5 7 3 0.97 1.55 0.74 o -3 7 3 241.38 260.16 5.95 o -1 7 3 1.36 -0.52 0.72 o 1 7 3 28.31 25.34 1.39 o 3 7 3 79.75 54.68 1.72 o 5 7 3 69.10 73.88 2.29 o 7 7 3 3.36 4.17 1.00 o -18 0 4 0.79 0.22 1.21 o -16 0 4 8.26 14.90 1.24 o -14 0 4 201.71 199.14 4.42 o -12 0 4 409.36 417.47 6.70 o -10 0 4 448.04 493.31 6.22 o -8 0 4 5772.33 6307.07 136.65 o -6 0 4 1630.89 1445.15 16.36 o -2 0 4 86.36 89.21 1.74 o 0 0 4 28048.91 24048.84 890.23 o 2 0 4 2342.85 2962.02 32.96 o 4 0 4 2366.76 2309.69 25.92 o 6 0 4 112.63 156.76 2.42 o 8 0 4 16.53 16.49 0.80 o 10 0 4 1419.68 1535.05 25.79 o 12 0 4 764.16 772.21 11.52 o 14 0 4 2941.34 3139.28 53.96 o 16 0 4 225.82 218.53 7.99 o -17 1 4 148.32 150.04 2.92 o -15 1 4 60.69 51.61 1.56 o -13 1 4 975.13 972.24 9.89 o -11 1 4 127.87 131.78 3.24 o -9 1 4 860.68 811.17 6.84 o -7 1 4 30.94 35.79 0.72 o -5 1 4 20.35 6.76 0.28 o -3 1 4 54.09 30.91 0.60 o -1 1 4 1165.25 931.30 9.01 o 1 1 4 1766.52 1682.66 13.37 o 3 1 4 1286.12 1306.95 10.53 o 5 1 4 19042.52 21484.50 166.91 o 7 1 4 552.09 526.73 4.67 o 9 1 4 1289.47 1272.18 26.63 o 11 1 4 718.65 685.37 12.03 o 13 1 4 12.73 14.28 0.97 o 15 1 4 1099.90 1112.03 14.60 o 17 1 4 317.97 352.21 6.17 o -18 2 4 4.53 6.87 1.24 o -16 2 4 4.20 4.73 0.78 o -14 2 4 5.31 3.47 0.68 o -12 2 4 87.19 88.47 1.66 o -10 2 4 188.94 169.48 2.31 o -8 2 4 375.55 383.80 3.97 o -6 2 4 436.74 410.19 3.66 o -4 2 4 1446.17 1301.40 10.51 o -2 2 4 1488.62 1424.99 11.42 o 0 2 4 254.39 219.78 2.21 o 2 2 4 1412.15 1496.09 12.02 o 4 2 4 387.27 354.39 3.49 o 6 2 4 51.20 42.99 0.84 o 8 2 4 161.88 141.12 2.49 o 10 2 4 750.00 736.56 8.73 o 12 2 4 252.99 229.34 3.95 o 14 2 4 22.60 23.58 1.21 o 16 2 4 14.74 16.30 1.15 o -17 3 4 11.26 11.83 1.07 o -15 3 4 7.79 11.48 1.02 o -13 3 4 244.00 235.18 3.27 o -11 3 4 1.80 2.05 0.49 o -9 3 4 1442.15 1483.05 14.28 o -7 3 4 658.17 717.50 6.18 o -5 3 4 898.83 941.60 7.86 o -3 3 4 963.46 961.91 8.53 o -1 3 4 3107.26 3412.20 28.73 o 1 3 4 4459.58 4802.16 37.76 o 3 3 4 12.12 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