#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:43:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181281 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/59/2235978.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_2235978_Fobs loop_ _publ_author_name 'Song, Yanxi' 'Chidan Kumar, C. S.' 'Chandraju, S.' 'Naveen, S.' 'Li, Hongqi' _publ_section_title ; 4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-ium picrate monohydrate ; _journal_coeditor_code SJ5246 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2486 _journal_volume 68 _journal_year 2012 _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 93.029 _cell_angle_gamma 90.000 _cell_length_a 21.1441 _cell_length_b 8.2997 _cell_length_c 28.5278 _exptl_crystal_F_000 2224.00 _reflns_d_resolution_high 0.8394 _cod_data_source_file sj5246Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 120328a_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.26 _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 4 0 0 6281.39 7498.33 133.98 o 6 0 0 42826.82 38992.86 586.16 o 8 0 0 2982.41 3363.21 95.92 o 10 0 0 1.13 35.02 18.27 o 12 0 0 24428.28 27424.87 476.54 o 14 0 0 2293.29 2180.23 98.96 o 16 0 0 1094.18 1097.73 77.65 o 18 0 0 30.83 33.50 31.97 o 20 0 0 32.15 19.79 33.50 o 22 0 0 973.35 1033.78 106.58 o 24 0 0 313.38 234.47 63.95 o 1 1 0 2291.14 2384.90 36.56 o 3 1 0 46152.92 45851.10 323.69 o 5 1 0 20152.40 20225.82 183.96 o 7 1 0 2986.40 2777.07 55.98 o 9 1 0 8841.28 8451.00 128.62 o 11 1 0 1.45 21.71 12.35 o 13 1 0 1505.41 1328.78 52.72 o 15 1 0 935.62 1125.80 82.98 o 17 1 0 196.26 159.33 44.91 o 19 1 0 1042.54 836.27 73.84 o 21 1 0 0.18 -1.81 22.53 o 23 1 0 69.90 61.48 31.16 o 25 1 0 0.05 10.66 26.91 o 0 2 0 58793.53 53958.64 533.93 o 2 2 0 83970.59 84624.48 539.32 o 4 2 0 1424.36 1606.48 23.99 o 6 2 0 30.38 94.15 8.56 o 8 2 0 6249.18 6334.08 83.90 o 10 2 0 11920.30 12923.51 178.11 o 12 2 0 2.14 15.07 11.05 o 14 2 0 1500.85 1406.57 56.94 o 16 2 0 19.24 11.21 19.03 o 18 2 0 39.57 -3.33 19.72 o 20 2 0 10.24 -29.58 19.72 o 22 2 0 6.28 -8.46 24.20 o 24 2 0 15.00 15.43 27.44 o 1 3 0 9538.27 8238.42 67.49 o 3 3 0 3262.49 2518.57 31.25 o 5 3 0 11978.63 11497.00 83.09 o 7 3 0 3106.31 3075.14 39.94 o 9 3 0 86.17 132.44 12.16 o 11 3 0 398.25 442.79 30.44 o 13 3 0 1475.18 1636.17 48.57 o 15 3 0 131.71 153.09 25.68 o 17 3 0 117.55 138.47 28.53 o 19 3 0 0.29 13.12 20.81 o 21 3 0 16.89 53.76 27.74 o 23 3 0 146.96 201.91 42.84 o 0 4 0 2581.17 2473.53 135.50 o 2 4 0 631.78 1001.64 24.92 o 4 4 0 3969.89 3704.55 50.62 o 6 4 0 2017.33 2000.56 32.09 o 8 4 0 157.52 174.15 13.01 o 10 4 0 375.13 347.28 18.36 o 12 4 0 288.34 380.54 25.43 o 14 4 0 11.54 -8.88 11.65 o 16 4 0 202.83 231.29 29.01 o 18 4 0 6.29 -20.32 13.55 o 20 4 0 1.31 -8.55 18.74 o 22 4 0 66.72 86.93 45.68 o 1 5 0 228.89 188.34 15.64 o 3 5 0 81.50 82.71 14.51 o 5 5 0 128.18 207.57 15.91 o 7 5 0 819.30 975.32 46.15 o 9 5 0 154.53 167.15 21.06 o 11 5 0 888.11 917.53 47.98 o 13 5 0 65.87 67.24 19.63 o 15 5 0 54.13 132.55 38.06 o 17 5 0 13.75 -21.01 14.01 o 19 5 0 2.76 -0.59 17.99 o 21 5 0 3.04 19.49 24.48 o 0 6 0 294.85 333.67 41.11 o 2 6 0 262.29 296.56 35.45 o 4 6 0 16.38 20.92 16.66 o 6 6 0 730.33 723.24 38.71 o 8 6 0 106.51 147.86 22.29 o 10 6 0 2035.71 2224.36 63.66 o 12 6 0 3.14 13.73 17.22 o 14 6 0 30.03 42.13 19.83 o 16 6 0 774.11 828.06 88.59 o 18 6 0 0.01 -7.96 18.70 o 1 7 0 285.86 404.57 33.09 o 3 7 0 685.34 601.85 48.12 o 5 7 0 172.68 160.45 30.33 o 7 7 0 5.52 6.45 18.21 o 9 7 0 197.65 171.02 31.16 o 11 7 0 77.59 158.10 31.16 o 13 7 0 0.02 -3.69 20.37 o 15 7 0 0.18 -19.67 20.55 o 17 7 0 2.02 -19.34 19.89 o 0 8 0 736.22 677.51 83.74 o 2 8 0 154.52 207.62 35.96 o 4 8 0 40.15 25.81 21.12 o 6 8 0 108.70 134.41 30.09 o 8 8 0 182.56 208.42 35.53 o 10 8 0 1.36 34.92 25.15 o 12 8 0 3.17 6.72 22.05 o 14 8 0 98.57 91.45 32.08 o 1 9 0 15.43 -1.32 33.50 o 3 9 0 12.87 14.17 33.50 o 5 9 0 2.11 51.77 41.11 o 7 9 0 14.80 15.46 32.73 o 9 9 0 26.71 4.54 25.15 o -25 1 1 15.01 -7.61 38.06 o -23 1 1 22.85 -5.35 22.98 o -21 1 1 184.17 155.20 33.32 o -19 1 1 101.02 171.78 34.40 o -17 1 1 12.19 24.49 19.29 o -15 1 1 1464.93 1354.34 58.02 o -13 1 1 157.38 139.21 23.13 o -11 1 1 7086.74 7329.71 125.33 o -9 1 1 10330.79 10216.19 146.88 o -7 1 1 17978.18 16836.16 165.20 o -5 1 1 17346.73 16281.06 167.37 o -3 1 1 3884.72 4341.25 42.15 o -1 1 1 5652.23 4752.47 48.93 o 1 1 1 12926.62 12369.25 108.07 o 3 1 1 52176.01 50422.92 315.84 o 5 1 1 6416.24 5013.66 51.36 o 7 1 1 6050.81 5191.84 73.59 o 9 1 1 455.92 317.05 31.97 o 11 1 1 277.28 275.54 26.23 o 13 1 1 1447.61 1315.49 60.90 o 15 1 1 59.01 84.25 21.89 o 17 1 1 235.46 309.42 70.80 o 19 1 1 9.73 34.85 24.20 o 21 1 1 31.16 24.42 25.77 o 23 1 1 0.04 -15.73 25.12 o -24 2 1 36.54 30.62 39.59 o -22 2 1 21.99 12.18 27.41 o -20 2 1 0.70 -8.02 38.06 o -18 2 1 206.89 188.86 54.81 o -16 2 1 1833.89 1696.74 115.71 o -14 2 1 279.31 384.62 36.41 o -12 2 1 1.95 8.09 9.94 o -10 2 1 1738.20 2026.85 46.44 o -8 2 1 785.60 871.35 39.72 o -6 2 1 13079.52 12950.36 110.56 o -4 2 1 9123.44 8467.44 67.42 o -2 2 1 190.33 313.77 13.84 o 0 2 1 16389.88 15168.27 150.11 o 2 2 1 129.87 107.57 6.86 o 4 2 1 55.33 24.16 4.67 o 6 2 1 1079.82 1254.54 24.28 o 8 2 1 613.69 660.32 20.36 o 10 2 1 238.65 131.70 15.82 o 12 2 1 512.82 704.34 44.28 o 14 2 1 1746.73 1638.44 61.84 o 16 2 1 390.19 439.52 74.60 o 18 2 1 440.60 656.65 68.51 o 20 2 1 2.99 -8.25 25.12 o 22 2 1 172.72 182.22 36.85 o 24 2 1 27.92 46.67 32.82 o -23 3 1 79.41 41.09 22.60 o -21 3 1 265.15 319.79 35.70 o -19 3 1 227.55 181.95 33.17 o -17 3 1 172.14 120.25 35.02 o -15 3 1 2.02 -6.16 12.14 o -13 3 1 736.83 761.99 39.53 o -11 3 1 34.85 63.68 16.21 o -9 3 1 218.20 131.11 11.10 o -7 3 1 18163.40 18223.28 138.26 o -5 3 1 3656.42 3562.42 39.91 o -3 3 1 62.05 28.14 4.61 o -1 3 1 1733.79 1188.24 19.02 o 1 3 1 18.21 61.76 6.42 o 3 3 1 6313.43 6339.83 57.69 o 5 3 1 5.76 38.93 6.34 o 7 3 1 2110.42 1588.97 30.45 o 9 3 1 693.36 753.12 23.02 o 11 3 1 1742.25 1951.36 49.90 o 13 3 1 464.87 446.15 31.00 o 15 3 1 468.80 476.97 34.12 o 17 3 1 0.98 -16.10 17.74 o 19 3 1 0.94 -19.27 17.12 o 21 3 1 0.02 -21.32 22.05 o 23 3 1 32.64 8.82 31.21 o -22 4 1 252.29 280.83 54.05 o -20 4 1 690.98 733.73 62.92 o -18 4 1 31.41 9.35 16.89 o -16 4 1 502.66 465.93 31.79 o -14 4 1 202.89 181.84 30.77 o -12 4 1 13.90 12.22 10.94 o -10 4 1 120.89 147.43 15.70 o -8 4 1 6767.17 6592.12 68.62 o -6 4 1 11.62 3.84 6.16 o -4 4 1 74.96 97.83 7.49 o -2 4 1 186.05 185.59 10.55 o 0 4 1 557.62 503.07 15.71 o 2 4 1 11.42 7.74 5.26 o 4 4 1 3.80 17.51 11.80 o 6 4 1 3581.77 3733.53 41.61 o 8 4 1 888.23 1103.97 26.02 o 10 4 1 328.27 375.01 19.26 o 12 4 1 148.31 143.00 19.62 o 14 4 1 353.57 466.81 33.89 o 16 4 1 242.36 209.59 26.59 o 18 4 1 2.28 -12.94 21.21 o 20 4 1 2.37 11.46 18.88 o 22 4 1 44.03 76.69 29.99 o -21 5 1 189.54 202.63 68.51 o -19 5 1 62.30 53.16 21.51 o -17 5 1 0.14 -5.18 15.54 o -15 5 1 3.38 -13.32 21.44 o -13 5 1 372.44 321.41 46.33 o -11 5 1 1238.58 1316.43 55.39 o -9 5 1 51.39 80.45 16.78 o -7 5 1 4267.07 4283.02 139.90 o -5 5 1 75.39 95.21 14.52 o -3 5 1 641.72 665.80 24.60 o -1 5 1 61.97 79.57 8.88 o 1 5 1 3000.74 2707.71 37.91 o 3 5 1 637.72 787.91 26.11 o 5 5 1 397.53 425.08 16.80 o 7 5 1 52.74 25.97 8.18 o 9 5 1 138.18 109.24 17.81 o 11 5 1 1343.71 1410.56 49.99 o 13 5 1 93.11 139.90 24.02 o 15 5 1 0.18 -19.35 14.01 o 17 5 1 22.20 25.69 24.36 o 19 5 1 130.17 144.05 36.46 o 21 5 1 3.46 13.49 44.15 o -20 6 1 9.06 20.15 22.76 o -18 6 1 2.81 2.46 19.87 o -16 6 1 275.83 287.28 33.92 o -14 6 1 763.54 1024.69 56.52 o -12 6 1 1945.88 2076.17 142.95 o -10 6 1 2177.45 2094.30 61.75 o -8 6 1 656.88 631.59 42.04 o -6 6 1 118.13 95.78 18.66 o -4 6 1 1146.86 1385.48 58.13 o -2 6 1 296.60 254.51 22.00 o 0 6 1 101.58 86.82 14.21 o 2 6 1 44.93 90.94 16.30 o 4 6 1 169.32 112.43 16.78 o 6 6 1 187.31 142.17 43.39 o 8 6 1 5.43 1.10 12.28 o 10 6 1 1257.25 1274.51 48.63 o 12 6 1 400.13 301.08 41.54 o 14 6 1 188.09 240.40 29.60 o 16 6 1 107.06 137.94 26.39 o 18 6 1 62.00 77.23 23.74 o -17 7 1 139.84 232.65 40.27 o -15 7 1 36.83 68.04 27.44 o -13 7 1 43.15 43.88 24.20 o -11 7 1 92.36 71.95 27.44 o -9 7 1 86.62 142.39 31.22 o -7 7 1 919.33 876.59 59.68 o -5 7 1 1826.90 1899.39 133.22 o -3 7 1 253.96 312.87 79.17 o -1 7 1 5.55 0.02 21.17 o 1 7 1 365.48 351.25 25.94 o 3 7 1 175.39 177.48 29.69 o 5 7 1 35.82 19.10 18.82 o 7 7 1 14.94 -21.32 28.93 o 9 7 1 513.93 679.52 54.78 o 11 7 1 32.21 3.37 22.08 o 13 7 1 122.45 95.78 29.24 o 15 7 1 14.16 7.14 22.30 o 17 7 1 13.12 -8.32 23.13 o -14 8 1 138.59 222.94 50.24 o -12 8 1 40.69 44.47 25.57 o -10 8 1 443.63 331.64 43.59 o -8 8 1 217.86 286.10 40.53 o -6 8 1 158.20 161.66 32.91 o -4 8 1 0.13 -16.75 57.09 o -2 8 1 452.20 386.73 69.97 o 0 8 1 16.65 44.91 24.76 o 2 8 1 63.09 40.80 26.36 o 4 8 1 644.62 668.22 54.12 o 6 8 1 135.83 156.90 32.72 o 8 8 1 327.20 413.31 137.79 o 10 8 1 139.38 106.21 33.50 o 12 8 1 162.36 138.60 33.32 o 14 8 1 105.56 80.06 40.35 o -9 9 1 53.98 102.39 31.09 o -7 9 1 220.64 189.23 38.35 o -5 9 1 506.40 727.76 94.40 o -3 9 1 14.99 1.10 33.50 o -1 9 1 8.31 27.23 45.68 o 1 9 1 199.31 208.84 40.36 o 3 9 1 11.31 30.36 27.41 o 5 9 1 2.21 -27.41 30.45 o 7 9 1 3.93 25.88 39.59 o 9 9 1 33.66 70.49 28.51 o -24 0 2 2.02 -10.66 36.54 o -22 0 2 441.57 277.10 60.90 o -20 0 2 66.20 106.58 44.15 o -18 0 2 6.91 -24.36 24.36 o -16 0 2 34.59 6.09 25.88 o -14 0 2 1287.79 1447.90 82.22 o -12 0 2 8891.11 8988.87 210.11 o -10 0 2 3003.65 2824.25 95.92 o -6 0 2 19636.40 17960.98 296.89 o -2 0 2 17629.53 18668.95 277.10 o 2 0 2 0.96 32.46 3.52 o 4 0 2 8.99 56.33 12.18 o 6 0 2 190.28 226.85 24.36 o 8 0 2 4.41 30.45 15.23 o 10 0 2 8374.87 9332.95 202.49 o 12 0 2 5285.93 5181.08 149.21 o 14 0 2 639.23 505.47 57.86 o 16 0 2 113.64 121.80 36.54 o 18 0 2 493.89 755.16 83.74 o 20 0 2 1282.49 1866.59 115.71 o 22 0 2 1071.61 1268.25 117.23 o 24 0 2 207.21 146.16 48.72 o -25 1 2 12.10 0.24 27.44 o -23 1 2 4.02 -29.79 30.45 o -21 1 2 91.15 90.57 51.77 o -19 1 2 198.92 217.43 35.48 o -17 1 2 1000.04 927.39 176.61 o -15 1 2 753.41 688.98 51.00 o -13 1 2 2395.09 2332.84 78.41 o -11 1 2 3413.97 3503.59 80.07 o -9 1 2 596.83 451.48 37.30 o -7 1 2 2629.59 2314.03 41.82 o -5 1 2 9901.48 10172.85 103.93 o -3 1 2 3563.88 4357.79 43.17 o -1 1 2 59.53 -11.14 7.43 o 1 1 2 31028.41 31178.56 257.18 o 3 1 2 85896.21 84302.90 523.40 o 5 1 2 8241.33 7042.38 67.01 o 7 1 2 16188.21 15847.58 134.35 o 9 1 2 418.22 378.05 40.35 o 11 1 2 81.95 52.24 15.58 o 13 1 2 875.29 1092.97 48.45 o 15 1 2 823.36 941.63 55.57 o 17 1 2 38.92 65.40 23.13 o 19 1 2 0.54 -26.61 17.74 o 21 1 2 241.79 245.49 39.79 o 23 1 2 5.87 15.77 26.85 o -24 2 2 1.11 4.80 20.71 o -22 2 2 171.06 203.76 30.44 o -20 2 2 587.74 570.28 74.60 o -18 2 2 64.77 41.03 22.05 o -16 2 2 59.01 43.67 23.60 o -14 2 2 320.62 317.61 33.32 o -12 2 2 765.86 759.48 32.63 o -10 2 2 848.39 1117.99 34.72 o -8 2 2 18708.57 18079.12 157.44 o -6 2 2 2625.33 2625.79 38.68 o -4 2 2 7941.35 7562.34 76.27 o -2 2 2 18309.28 18370.63 141.27 o 0 2 2 52245.78 51513.86 421.58 o 2 2 2 93065.20 90254.06 637.50 o 4 2 2 380.04 600.97 16.12 o 6 2 2 24230.00 22524.12 179.62 o 8 2 2 4498.84 5112.35 61.56 o 10 2 2 71.86 34.88 11.52 o 12 2 2 4915.89 5386.81 87.47 o 14 2 2 3659.12 3612.71 93.01 o 16 2 2 1046.11 964.21 77.65 o 18 2 2 27.82 36.00 42.63 o 20 2 2 498.16 488.96 52.21 o 22 2 2 5.25 27.99 27.93 o 24 2 2 5.26 -15.69 26.23 o -23 3 2 5.86 24.92 21.94 o -21 3 2 22.41 42.99 21.22 o -19 3 2 15.74 28.30 17.63 o -17 3 2 273.59 306.74 30.74 o -15 3 2 367.74 448.55 44.61 o -13 3 2 396.01 462.33 28.64 o -11 3 2 2196.41 2415.46 79.55 o -9 3 2 2840.62 2440.11 44.11 o -7 3 2 2662.39 2828.02 36.46 o -5 3 2 298.93 190.52 10.00 o -3 3 2 25267.12 24802.57 170.23 o -1 3 2 5850.86 5606.78 58.67 o 1 3 2 21466.88 19125.89 156.90 o 3 3 2 73.70 125.77 8.81 o 5 3 2 11385.00 10343.58 84.96 o 7 3 2 3498.45 4204.57 54.39 o 9 3 2 1383.04 1171.24 28.85 o 11 3 2 772.78 1057.17 29.75 o 13 3 2 80.15 95.88 16.89 o 15 3 2 1922.79 1685.37 53.69 o 17 3 2 415.99 380.45 42.63 o 19 3 2 172.81 212.53 36.56 o 21 3 2 72.40 82.27 30.33 o 23 3 2 0.02 -30.78 21.89 o -22 4 2 6.60 40.54 28.93 o -20 4 2 202.19 270.38 41.82 o -18 4 2 951.43 905.08 103.53 o -16 4 2 434.43 439.85 30.50 o -14 4 2 304.17 269.86 23.63 o -12 4 2 1041.51 1038.98 34.55 o -10 4 2 748.50 654.10 28.18 o -8 4 2 3450.73 3418.48 44.52 o -6 4 2 75.44 118.11 10.75 o -4 4 2 11725.01 10590.34 95.36 o -2 4 2 646.53 610.96 14.70 o 0 4 2 9.80 0.94 4.73 o 2 4 2 1602.35 1460.82 25.24 o 4 4 2 4320.37 5305.12 58.54 o 6 4 2 11064.03 11663.15 91.11 o 8 4 2 930.10 1036.16 25.11 o 10 4 2 9.00 7.33 8.34 o 12 4 2 127.30 126.65 15.11 o 14 4 2 302.23 217.67 25.63 o 16 4 2 335.22 376.36 36.67 o 18 4 2 9.53 4.46 25.88 o 20 4 2 59.36 35.78 26.91 o 22 4 2 24.26 29.43 25.36 o -21 5 2 2.88 0.30 26.34 o -19 5 2 224.88 296.74 35.51 o -17 5 2 515.16 636.26 48.77 o -15 5 2 182.94 197.32 27.80 o -13 5 2 117.88 144.75 23.40 o -11 5 2 59.10 100.85 20.86 o -9 5 2 31.47 47.64 16.25 o -7 5 2 1149.48 1058.48 39.80 o -5 5 2 0.18 -6.27 7.08 o -3 5 2 966.87 1078.29 28.27 o -1 5 2 1032.83 1193.08 29.49 o 1 5 2 1435.93 1459.73 27.21 o 3 5 2 813.52 592.15 20.26 o 5 5 2 1182.77 1232.88 27.37 o 7 5 2 1608.61 1367.18 26.62 o 9 5 2 25.04 9.05 9.52 o 11 5 2 1933.44 1930.39 57.42 o 13 5 2 1257.83 1467.28 53.58 o 15 5 2 561.47 614.44 43.25 o 17 5 2 229.96 273.11 55.13 o 19 5 2 47.28 46.26 23.10 o 21 5 2 78.28 64.83 30.56 o -20 6 2 3.93 10.78 20.53 o -18 6 2 148.80 137.43 27.47 o -16 6 2 37.35 7.48 18.27 o -14 6 2 151.05 142.03 40.09 o -12 6 2 159.43 142.26 23.88 o -10 6 2 9.25 -17.34 19.29 o -8 6 2 266.29 366.10 31.00 o -6 6 2 987.08 845.76 40.32 o -4 6 2 121.36 116.59 18.19 o -2 6 2 116.82 135.65 18.09 o 0 6 2 2212.55 2307.67 63.73 o 2 6 2 1040.42 1147.52 39.00 o 4 6 2 1334.38 1477.57 44.81 o 6 6 2 38.81 29.69 17.23 o 8 6 2 3.49 -12.48 11.36 o 10 6 2 0.62 -7.19 14.24 o 12 6 2 98.87 105.04 22.82 o 14 6 2 53.49 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