#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/74/2217427.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_2217427_Fobs loop_ _publ_author_name 'Zhu, Bao-Yong' 'Cui, De-Liang' 'Jing, Hai-Peng' _publ_section_title ; Melaminium sulfate ; _journal_coeditor_code BT2656 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o351 _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 129.739 _cell_angle_gamma 90.000 _cell_length_a 18.5787 _cell_length_b 8.6272 _cell_length_c 12.7945 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file bt2656Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zhu in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 518.08 _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 2268.68 2223.70 114.29 o 4 0 0 48742.46 46185.51 785.77 o 6 0 0 7.14 41.60 3.94 o 8 0 0 3346.65 3335.89 38.30 o 10 0 0 2383.97 2133.47 34.55 o 12 0 0 132.03 181.43 6.25 o 14 0 0 3073.06 2945.77 64.16 o 1 1 0 183.63 91.13 3.28 o 3 1 0 4812.48 5060.43 45.68 o 5 1 0 1110.28 1199.23 10.67 o 7 1 0 184.50 125.00 3.07 o 9 1 0 295.53 251.74 4.99 o 11 1 0 29.60 15.95 2.05 o 13 1 0 1548.43 1517.52 27.15 o 15 1 0 460.41 524.04 20.84 o 0 2 0 26469.64 27960.06 505.72 o 2 2 0 2432.94 2094.25 18.42 o 4 2 0 3806.16 4100.27 31.54 o 6 2 0 3041.50 2800.18 22.65 o 8 2 0 2786.46 2884.65 24.11 o 10 2 0 864.17 853.19 9.95 o 12 2 0 991.08 1038.28 15.18 o 14 2 0 646.41 698.97 15.16 o 16 2 0 14.38 20.01 4.26 o 18 2 0 0.38 2.46 3.94 o 1 3 0 970.34 971.52 7.09 o 3 3 0 3458.39 4046.98 29.37 o 5 3 0 2245.39 2475.37 18.95 o 7 3 0 2301.49 2295.62 22.33 o 9 3 0 1628.11 1491.62 16.44 o 11 3 0 326.37 333.75 9.26 o 13 3 0 0.40 1.45 2.24 o 15 3 0 21.67 22.22 3.13 o 17 3 0 16.77 26.43 3.65 o 0 4 0 7780.18 8716.38 93.95 o 2 4 0 348.01 430.44 4.30 o 4 4 0 523.68 534.47 11.95 o 6 4 0 351.12 401.90 5.63 o 8 4 0 319.66 308.73 4.84 o 10 4 0 181.46 177.15 5.57 o 12 4 0 405.77 368.34 7.72 o 14 4 0 91.86 90.21 7.22 o 16 4 0 33.27 21.81 4.76 o 1 5 0 2766.39 2701.45 26.56 o 3 5 0 7346.45 7912.89 67.05 o 5 5 0 563.95 546.40 9.37 o 7 5 0 1380.35 1353.78 17.71 o 9 5 0 496.99 494.62 16.82 o 11 5 0 13.32 15.98 4.76 o 13 5 0 26.86 33.62 4.92 o 15 5 0 63.04 55.93 6.56 o 0 6 0 761.65 744.03 17.07 o 2 6 0 18.74 15.04 1.97 o 4 6 0 1566.26 1591.85 20.45 o 6 6 0 418.75 413.95 8.66 o 8 6 0 15.00 21.08 8.53 o 10 6 0 380.37 409.36 11.51 o 12 6 0 260.06 276.08 12.47 o 14 6 0 115.78 126.62 9.18 o 1 7 0 26.10 32.33 2.96 o 3 7 0 2505.50 2516.62 30.15 o 5 7 0 4860.62 4952.14 52.58 o 7 7 0 717.46 772.43 25.11 o 9 7 0 1924.74 1956.46 30.67 o 11 7 0 180.23 225.37 11.81 o 13 7 0 201.71 209.30 11.97 o 0 8 0 5653.56 5435.13 81.51 o 2 8 0 123.99 117.22 5.33 o 4 8 0 734.87 788.70 14.27 o 6 8 0 142.22 145.65 9.19 o 8 8 0 0.90 -0.16 2.79 o 10 8 0 852.81 892.99 25.44 o 12 8 0 237.19 224.89 12.63 o 1 9 0 182.44 175.29 15.75 o 3 9 0 1194.17 1137.40 26.27 o 5 9 0 224.39 228.00 11.81 o 7 9 0 12.69 3.77 3.61 o 9 9 0 81.91 102.01 9.02 o 11 9 0 115.55 95.46 9.18 o 0 10 0 31.36 26.90 5.08 o 2 10 0 110.46 119.40 8.69 o 4 10 0 102.98 97.42 8.20 o 6 10 0 45.31 38.21 6.23 o 8 10 0 8.11 21.98 5.41 o 1 11 0 520.61 545.36 19.52 o 3 11 0 88.21 69.05 7.71 o -19 1 1 106.21 108.25 9.18 o -17 1 1 5.21 5.58 3.44 o -15 1 1 358.22 370.44 17.39 o -13 1 1 53.24 56.41 8.36 o -11 1 1 378.75 360.09 16.65 o -9 1 1 1302.51 1409.15 15.72 o -7 1 1 2114.08 1980.49 22.49 o -5 1 1 881.03 777.01 12.10 o -3 1 1 6623.43 6800.47 52.53 o -1 1 1 8.92 4.42 0.74 o 1 1 1 2938.23 2821.44 49.56 o 3 1 1 83.67 101.00 2.72 o 5 1 1 644.72 712.86 9.37 o 7 1 1 454.91 471.23 7.74 o 9 1 1 1645.57 1603.08 15.77 o 11 1 1 447.01 422.92 7.11 o 13 1 1 421.66 447.53 9.68 o 15 1 1 1.50 2.95 2.79 o -18 2 1 58.80 71.01 7.38 o -16 2 1 577.39 234.32 10.34 o -14 2 1 1198.43 1179.19 15.72 o -12 2 1 91.43 93.98 5.84 o -10 2 1 5120.99 4846.94 38.23 o -8 2 1 3114.07 3389.80 29.49 o -6 2 1 118.79 63.63 1.78 o -4 2 1 20239.51 19879.43 170.25 o -2 2 1 3523.12 3145.17 26.91 o 0 2 1 15511.19 16060.78 171.58 o 2 2 1 374.29 413.26 6.94 o 4 2 1 4.73 11.03 1.21 o 6 2 1 6509.78 6175.03 52.52 o 8 2 1 410.94 419.79 6.29 o 10 2 1 3296.80 3239.19 28.20 o 12 2 1 1706.67 1803.97 27.41 o 14 2 1 164.84 163.20 9.35 o 16 2 1 430.05 462.64 16.57 o -17 3 1 32.95 30.25 3.42 o -15 3 1 170.19 165.82 6.20 o -13 3 1 2588.22 2560.28 38.95 o -11 3 1 42.73 46.36 2.68 o -9 3 1 288.73 251.20 4.47 o -7 3 1 2921.74 2638.08 20.24 o -5 3 1 20092.90 21964.97 148.59 o -3 3 1 4664.34 4330.72 29.07 o -1 3 1 10891.15 10751.66 81.66 o 1 3 1 5458.14 5637.21 47.59 o 3 3 1 6586.15 6436.78 73.29 o 5 3 1 322.23 230.35 6.19 o 7 3 1 8620.58 8605.19 72.42 o 9 3 1 4290.84 3993.11 47.98 o 11 3 1 256.59 239.06 8.15 o 13 3 1 275.49 295.44 12.30 o 15 3 1 187.38 207.98 11.15 o -18 4 1 36.28 25.26 4.92 o -16 4 1 1127.73 1137.98 27.42 o -14 4 1 26.94 26.85 3.36 o -12 4 1 2458.22 2305.83 36.76 o -10 4 1 7473.64 7598.51 74.63 o -8 4 1 382.20 439.95 6.11 o -6 4 1 7029.58 7587.35 53.45 o -4 4 1 2315.70 1994.40 16.87 o -2 4 1 190.46 238.28 3.34 o 0 4 1 325.88 198.71 3.42 o 2 4 1 4106.05 4477.21 32.85 o 4 4 1 3389.14 3297.58 26.80 o 6 4 1 1253.68 1139.25 11.00 o 8 4 1 3342.78 3332.37 31.87 o 10 4 1 2538.29 2499.99 26.17 o 12 4 1 2590.25 2588.10 46.69 o 14 4 1 0.39 -2.62 2.62 o 16 4 1 46.77 37.06 5.90 o -17 5 1 0.87 2.13 3.28 o -15 5 1 18.01 26.24 4.92 o -13 5 1 1759.27 1739.08 35.16 o -11 5 1 67.00 59.09 4.92 o -9 5 1 3817.24 3719.12 58.98 o -7 5 1 97.07 100.50 3.24 o -5 5 1 3132.17 3539.83 29.53 o -3 5 1 410.86 313.71 4.31 o -1 5 1 2471.44 2645.11 25.23 o 1 5 1 2048.47 2060.37 18.40 o 3 5 1 2213.89 2318.44 26.38 o 5 5 1 36.67 47.70 2.58 o 7 5 1 2890.01 3008.08 29.74 o 9 5 1 1020.65 979.62 18.42 o 11 5 1 83.34 60.36 6.07 o 13 5 1 245.62 227.02 11.48 o 15 5 1 120.22 116.78 9.18 o -16 6 1 967.57 966.89 26.59 o -14 6 1 402.95 444.92 16.57 o -12 6 1 1204.01 1144.73 27.26 o -10 6 1 139.87 167.14 9.19 o -8 6 1 80.11 66.75 6.07 o -6 6 1 120.95 129.09 4.69 o -4 6 1 1764.73 1751.72 27.37 o -2 6 1 238.23 219.29 5.01 o 0 6 1 4212.90 4103.51 37.69 o 2 6 1 512.92 487.90 9.38 o 4 6 1 90.95 93.66 3.56 o 6 6 1 1287.88 1317.62 16.21 o 8 6 1 54.74 34.99 5.00 o 10 6 1 690.47 726.84 20.84 o 12 6 1 37.58 26.73 4.92 o 14 6 1 1.06 0.00 3.28 o -15 7 1 63.17 65.27 7.54 o -13 7 1 28.89 34.60 5.41 o -11 7 1 2.99 3.12 2.95 o -9 7 1 624.78 661.33 19.69 o -7 7 1 733.65 730.86 20.19 o -5 7 1 6383.74 6298.97 64.42 o -3 7 1 14.50 4.54 2.26 o -1 7 1 15.26 24.86 2.61 o 1 7 1 210.32 199.31 6.26 o 3 7 1 46.08 49.32 4.59 o 5 7 1 189.14 188.42 5.44 o 7 7 1 3096.11 2965.01 40.75 o 9 7 1 196.74 175.35 10.17 o 11 7 1 86.01 62.00 7.05 o 13 7 1 70.31 77.08 8.04 o -12 8 1 140.49 141.38 10.33 o -10 8 1 484.16 432.49 16.57 o -8 8 1 403.14 346.83 14.27 o -6 8 1 29.44 35.92 5.25 o -4 8 1 2049.81 1877.81 25.05 o -2 8 1 2018.04 1944.25 25.66 o 0 8 1 322.97 302.61 8.35 o 2 8 1 23.36 21.73 2.84 o 4 8 1 2011.03 2017.34 26.79 o 6 8 1 556.24 535.06 19.44 o 8 8 1 20.89 13.61 4.26 o 10 8 1 387.13 385.69 16.24 o 12 8 1 79.36 79.54 8.36 o -11 9 1 56.88 53.96 7.22 o -9 9 1 12.65 23.45 5.25 o -7 9 1 375.36 361.41 15.26 o -5 9 1 234.42 214.39 11.32 o -3 9 1 286.66 313.49 13.45 o -1 9 1 103.79 110.40 7.38 o 1 9 1 61.16 65.97 4.52 o 3 9 1 376.00 379.77 10.07 o 5 9 1 137.12 138.43 9.35 o 7 9 1 586.49 563.95 19.69 o 9 9 1 332.16 347.12 15.75 o -8 10 1 16.40 15.42 5.08 o -6 10 1 259.75 242.61 13.12 o -4 10 1 93.23 118.09 9.02 o -2 10 1 574.11 547.05 18.54 o 0 10 1 354.56 369.82 10.44 o 2 10 1 21.05 20.83 4.76 o 4 10 1 0.05 1.48 3.12 o 6 10 1 230.44 241.12 13.12 o -3 11 1 225.75 237.51 13.12 o -1 11 1 488.74 578.16 20.02 o 1 11 1 168.90 185.84 11.48 o -20 0 2 137.54 166.48 11.15 o -18 0 2 122.25 121.21 8.69 o -16 0 2 345.40 367.97 16.73 o -14 0 2 1008.87 1050.14 29.06 o -12 0 2 728.11 762.29 12.57 o -10 0 2 760.55 755.48 15.68 o -8 0 2 628.95 667.20 9.84 o -6 0 2 15193.97 15039.54 143.53 o -4 0 2 8632.13 8465.91 309.75 o -2 0 2 9028.44 8151.72 114.83 o 0 0 2 7666.28 8198.98 144.44 o 2 0 2 268401.84 259436.70 8754.41 o 4 0 2 4264.26 4530.76 49.74 o 6 0 2 23343.40 22838.46 458.39 o 8 0 2 23.78 31.44 2.76 o 10 0 2 1577.88 1536.30 22.95 o 12 0 2 434.32 462.91 11.52 o 14 0 2 58.46 47.23 5.41 o -19 1 2 232.80 264.37 9.10 o -17 1 2 861.24 895.34 22.98 o -15 1 2 7.83 10.02 2.02 o -13 1 2 4447.34 4503.27 46.48 o -11 1 2 12.93 8.59 1.70 o -9 1 2 1342.76 1346.30 10.79 o -7 1 2 20.41 7.26 1.02 o -5 1 2 2007.54 2079.31 17.78 o -3 1 2 32903.46 33854.29 317.97 o -1 1 2 4599.86 5046.37 51.63 o 1 1 2 17957.46 17883.27 136.75 o 3 1 2 3396.82 3800.33 32.85 o 5 1 2 952.02 949.76 10.00 o 7 1 2 24.16 1.73 0.91 o 9 1 2 2220.56 2176.13 20.58 o 11 1 2 808.00 737.94 12.65 o 13 1 2 523.66 533.41 13.01 o 15 1 2 107.23 164.83 9.84 o -18 2 2 0.08 -0.82 2.46 o -16 2 2 264.11 246.14 7.36 o -14 2 2 34.22 40.07 7.22 o -12 2 2 302.61 245.79 5.88 o -10 2 2 535.82 592.12 6.07 o -8 2 2 3.15 0.06 0.56 o -6 2 2 6309.25 6350.55 55.00 o -4 2 2 21737.98 22358.69 151.50 o -2 2 2 148.98 124.85 1.56 o 0 2 2 12828.75 12066.98 93.13 o 2 2 2 1749.15 1688.95 16.23 o 4 2 2 625.34 643.89 9.35 o 6 2 2 2889.54 2781.15 34.43 o 8 2 2 925.42 907.73 15.89 o 10 2 2 165.33 145.81 4.68 o 12 2 2 241.11 259.18 11.15 o 14 2 2 44.00 46.25 5.90 o 16 2 2 301.64 339.07 14.76 o -19 3 2 33.76 30.50 5.25 o -17 3 2 186.19 198.64 14.43 o -15 3 2 398.63 405.31 12.01 o -13 3 2 789.14 793.98 11.67 o -11 3 2 1172.32 1200.04 16.30 o -9 3 2 340.83 400.87 5.41 o -7 3 2 2486.72 2525.69 21.26 o -5 3 2 8508.27 9123.47 75.32 o -3 3 2 84.76 122.45 1.44 o -1 3 2 3806.32 4509.47 32.31 o 1 3 2 620.94 655.19 8.03 o 3 3 2 16.75 1.59 1.18 o 5 3 2 988.31 1020.34 22.75 o 7 3 2 1153.97 1138.71 13.99 o 9 3 2 1620.93 1583.69 18.57 o 11 3 2 11.90 12.81 2.73 o 13 3 2 300.60 339.24 13.94 o 15 3 2 13.54 13.45 4.43 o -18 4 2 99.86 90.21 7.71 o -16 4 2 0.03 1.70 1.79 o -14 4 2 120.68 119.46 4.78 o -12 4 2 479.77 443.79 9.11 o -10 4 2 677.97 694.99 11.29 o -8 4 2 491.11 523.88 8.78 o -6 4 2 146.64 163.46 2.98 o -4 4 2 979.28 1130.11 14.39 o -2 4 2 1132.45 1167.77 8.80 o 0 4 2 1582.71 1713.43 17.06 o 2 4 2 5871.97 6139.13 43.91 o 4 4 2 92.25 123.35 4.87 o 6 4 2 140.34 124.42 5.74 o 8 4 2 388.75 407.88 10.64 o 10 4 2 50.69 49.01 4.36 o 12 4 2 59.55 77.08 7.05 o 14 4 2 82.39 71.84 7.38 o -17 5 2 102.51 119.56 8.69 o -15 5 2 998.74 1007.88 24.95 o -13 5 2 109.46 112.11 6.02 o -11 5 2 38.48 38.41 2.87 o -9 5 2 905.86 923.49 13.52 o -7 5 2 1055.45 1046.34 14.08 o -5 5 2 1080.60 1154.28 10.88 o -3 5 2 1692.77 1774.69 13.73 o -1 5 2 7551.39 8215.39 75.97 o 1 5 2 1034.84 970.29 10.58 o 3 5 2 1700.16 1752.58 18.85 o 5 5 2 2360.15 2384.07 24.47 o 7 5 2 0.03 1.41 1.37 o 9 5 2 773.96 735.21 15.93 o 11 5 2 12.64 12.96 3.94 o 13 5 2 25.61 21.32 4.76 o -16 6 2 588.58 567.72 19.20 o -14 6 2 112.65 84.96 7.38 o -12 6 2 334.13 358.29 13.62 o -10 6 2 653.99 661.87 18.71 o -8 6 2 7.93 4.10 2.95 o -6 6 2 637.73 600.39 16.41 o -4 6 2 1656.78 1607.61 17.82 o -2 6 2 312.89 324.24 5.35 o 0 6 2 693.03 717.23 8.90 o 2 6 2 4.79 5.64 1.61 o 4 6 2 280.48 318.55 6.74 o 6 6 2 1289.55 1267.01 16.18 o 8 6 2 21.86 24.66 3.50 o 10 6 2 410.30 417.04 15.91 o 12 6 2 101.35 119.40 9.18 o -15 7 2 4.08 1.97 3.44 o -13 7 2 657.82 640.96 20.35 o -11 7 2 203.10 167.80 10.17 o -9 7 2 306.50 292.34 12.63 o -7 7 2 2192.11 2248.24 41.76 o -5 7 2 237.55 277.40 11.48 o -3 7 2 13233.05 13352.89 127.30 o -1 7 2 2983.89 2948.53 34.10 o 1 7 2 1903.44 1925.13 24.81 o 3 7 2 241.49 245.53 6.17 o 5 7 2 323.49 321.51 7.33 o 7 7 2 517.22 517.92 16.49 o 9 7 2 839.31 865.59 24.29 o 11 7 2 125.64 112.51 9.02 o -14 8 2 619.58 703.91 23.14 o -12 8 2 105.82 127.77 9.35 o -10 8 2 560.59 575.28 19.36 o -8 8 2 80.89 70.85 6.89 o -6 8 2 715.12 642.85 19.20 o -4 8 2 605.86 573.70 17.56 o -2 8 2 111.30 87.01 6.07 o 0 8 2 1314.51 1330.03 19.91 o 2 8 2 1800.74 1784.42 39.10 o 4 8 2 129.56 131.65 7.30 o 6 8 2 1297.05 1338.79 25.53 o 8 8 2 17.44 30.67 5.41 o 10 8 2 755.67 772.10 24.45 o -11 9 2 28.55 35.92 6.07 o -9 9 2 1476.09 1392.85 33.66 o -7 9 2 103.76 135.80 9.51 o -5 9 2 685.04 579.45 18.87 o -3 9 2 2480.84 2440.00 45.86 o -1 9 2 628.22 639.29 13.34 o 1 9 2 502.15 525.08 11.95 o 3 9 2 294.26 279.33 8.69 o 5 9 2 426.00 412.77 16.24 o 7 9 2 78.39 92.34 8.36 o -8 10 2 296.25 273.94 14.11 o -6 10 2 260.16 246.38 13.12 o -4 10 2 142.93 139.58 9.84 o -2 10 2 147.85 161.89 10.33 o 0 10 2 30.88 25.82 3.59 o 2 10 2 67.76 84.58 5.33 o 4 10 2 370.16 337.78 15.09 o 6 10 2 213.47 230.95 12.96 o -3 11 2 37.44 63.47 7.54 o -1 11 2 6.08 6.40 4.26 o -19 1 3 650.04 646.51 14.09 o -17 1 3 490.83 489.71 9.81 o -15 1 3 250.55 249.90 5.58 o -13 1 3 2432.56 2425.49 21.93 o -11 1 3 231.36 293.88 3.79 o -9 1 3 460.28 537.36 7.11 o -7 1 3 5625.00 6366.02 42.25 o -5 1 3 1520.53 1406.89 15.26 o -3 1 3 5566.19 5270.45 40.49 o -1 1 3 3081.74 3162.71 22.94 o 1 1 3 451.75 442.20 6.00 o 3 1 3 2244.24 2121.78 20.52 o 5 1 3 58.61 33.63 2.28 o 7 1 3 117.46 84.92 3.04 o 9 1 3 25.36 26.96 2.16 o 11 1 3 53.82 59.70 3.53 o 13 1 3 87.23 83.38 4.92 o 15 1 3 111.96 113.33 9.18 o -20 2 3 90.23 95.39 5.73 o -18 2 3 49.31 59.62 4.46 o -16 2 3 1443.19 1486.06 24.16 o -14 2 3 945.95 1000.39 13.38 o -12 2 3 201.31 222.14 4.85 o -10 2 3 175.13 243.19 5.20 o -8 2 3 6852.30 6810.63 45.11 o -6 2 3 3329.05 4228.04 28.65 o -4 2 3 1515.40 1306.40 10.45 o -2 2 3 1514.46 1442.84 10.40 o 0 2 3 6060.04 5590.93 59.62 o 2 2 3 4114.35 4141.22 36.34 o 4 2 3 69.75 102.38 7.20 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