#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014630.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_2014630_Fobs loop_ _publ_author_name 'Aucott, Stephen M.' 'Dale, Sophie H.' 'Elsegood, Mark R. J.' 'Holmes, Kathryn E.' 'Gilby, Liam M.' 'Kelly, Paul F.' _publ_section_title ; Polymorphism in ammonium 2,4,6-trimethylbenzenesulfonate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o134 _journal_page_last o137 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.368 _cell_angle_gamma 90.000 _cell_length_a 13.7562 _cell_length_b 8.4253 _cell_length_c 9.4761 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.7440 _[local]_cod_data_source_file bm1599Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pk5 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 223.33 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1944.05 1984.51 38.12 o 3 0 0 532.23 540.42 10.52 o 4 0 0 4569.30 4512.67 67.04 o 5 0 0 110.25 123.04 2.22 o 6 0 0 2526.16 2440.57 35.85 o 7 0 0 2706.98 2526.74 37.19 o 8 0 0 151.26 147.65 2.72 o 9 0 0 522.46 530.53 8.26 o 10 0 0 2624.30 2473.08 43.46 o 11 0 0 2493.52 2517.86 37.31 o 12 0 0 57.03 67.56 2.51 o 13 0 0 1235.38 1212.01 34.59 o 14 0 0 82.22 85.30 4.50 o 15 0 0 91.34 87.68 4.75 o 16 0 0 185.59 186.33 7.43 o 17 0 0 243.43 246.96 9.25 o 1 1 0 3879.69 3922.01 50.91 o 2 1 0 1352.04 1342.83 17.53 o 3 1 0 1.60 0.58 0.32 o 4 1 0 1014.30 931.24 10.66 o 5 1 0 171.88 210.56 2.42 o 6 1 0 10.99 15.26 0.57 o 7 1 0 1024.96 1087.24 11.47 o 8 1 0 159.16 168.10 2.13 o 9 1 0 21.23 17.64 1.09 o 10 1 0 91.63 93.15 2.46 o 11 1 0 0.11 -0.89 0.89 o 12 1 0 135.81 129.33 3.90 o 13 1 0 7.84 5.78 1.07 o 14 1 0 9.08 6.19 2.05 o 15 1 0 354.20 357.72 8.38 o 16 1 0 3.80 7.61 1.75 o 17 1 0 21.22 24.85 2.22 o 0 2 0 735.50 820.84 13.73 o 1 2 0 1229.34 1375.34 16.09 o 2 2 0 151.81 105.96 1.70 o 3 2 0 3570.79 3428.43 44.34 o 4 2 0 3400.86 3387.29 43.84 o 5 2 0 1690.75 1743.82 22.75 o 6 2 0 501.49 511.28 6.99 o 7 2 0 1173.50 1211.32 16.03 o 8 2 0 5.74 -0.02 0.57 o 9 2 0 1.85 2.36 0.66 o 10 2 0 503.86 469.21 6.70 o 11 2 0 773.41 788.41 10.82 o 12 2 0 129.62 125.60 2.51 o 13 2 0 74.59 73.69 1.92 o 14 2 0 725.50 737.41 11.02 o 15 2 0 287.19 288.80 7.13 o 16 2 0 18.36 20.14 2.04 o 1 3 0 2887.61 3133.77 32.49 o 2 3 0 1262.91 1376.12 18.02 o 3 3 0 1580.25 1600.05 20.92 o 4 3 0 203.79 234.39 3.45 o 5 3 0 78.72 76.87 1.63 o 6 3 0 5.07 3.16 0.55 o 7 3 0 781.58 791.57 10.70 o 8 3 0 244.36 241.89 3.77 o 9 3 0 172.68 155.66 3.49 o 10 3 0 84.15 77.78 1.88 o 11 3 0 0.86 1.19 0.79 o 12 3 0 71.98 64.36 2.74 o 13 3 0 58.84 63.08 1.88 o 14 3 0 1.86 1.87 0.94 o 15 3 0 41.80 43.94 2.47 o 16 3 0 0.18 -1.18 1.40 o 0 4 0 101.21 85.71 1.85 o 1 4 0 1599.67 1526.94 15.98 o 2 4 0 89.23 88.49 1.27 o 3 4 0 43.23 33.20 1.11 o 4 4 0 224.73 206.51 3.20 o 5 4 0 47.87 49.11 1.36 o 6 4 0 11.29 7.51 0.77 o 7 4 0 503.37 520.96 7.32 o 8 4 0 578.78 591.94 8.29 o 9 4 0 19.14 18.68 1.03 o 10 4 0 196.44 202.46 3.47 o 11 4 0 578.19 593.74 8.49 o 12 4 0 115.84 121.85 3.11 o 13 4 0 0.51 0.65 0.96 o 14 4 0 355.18 365.44 5.96 o 15 4 0 85.74 84.22 2.32 o 16 4 0 6.40 3.88 1.59 o 17 4 0 99.82 117.77 5.51 o 1 5 0 951.43 1021.59 10.85 o 2 5 0 595.78 605.12 6.57 o 3 5 0 125.79 125.01 1.91 o 4 5 0 22.37 21.36 1.03 o 5 5 0 358.49 387.53 5.65 o 6 5 0 222.92 201.78 3.36 o 7 5 0 53.18 58.27 1.75 o 8 5 0 124.98 114.10 3.53 o 9 5 0 104.32 98.09 2.23 o 10 5 0 57.80 55.95 1.78 o 11 5 0 128.47 130.16 2.71 o 12 5 0 342.27 336.13 5.35 o 13 5 0 116.89 114.41 2.78 o 14 5 0 32.45 31.70 1.67 o 15 5 0 0.53 1.28 1.14 o 0 6 0 689.94 684.76 10.56 o 1 6 0 40.27 40.59 1.39 o 2 6 0 337.71 333.21 4.25 o 3 6 0 672.42 649.22 8.99 o 4 6 0 1050.39 1080.23 14.54 o 5 6 0 298.81 285.62 4.45 o 6 6 0 1387.83 1381.43 18.50 o 7 6 0 782.18 785.40 10.90 o 8 6 0 5.48 5.60 0.95 o 9 6 0 0.94 0.32 0.89 o 10 6 0 53.35 53.31 1.81 o 11 6 0 171.49 165.64 3.23 o 12 6 0 4.74 2.61 1.05 o 13 6 0 166.56 163.92 3.34 o 14 6 0 158.82 164.81 3.43 o 1 7 0 31.86 18.90 0.86 o 2 7 0 112.40 113.65 2.29 o 3 7 0 122.66 116.21 3.01 o 4 7 0 197.98 179.47 3.17 o 5 7 0 40.80 36.41 1.52 o 6 7 0 61.16 61.19 1.80 o 7 7 0 56.14 56.24 1.77 o 8 7 0 5.57 5.67 0.98 o 9 7 0 0.97 0.85 1.06 o 10 7 0 119.40 112.98 2.59 o 11 7 0 19.00 22.48 1.36 o 12 7 0 9.16 8.30 1.21 o 13 7 0 109.22 116.05 6.27 o 0 8 0 598.28 479.92 14.97 o 1 8 0 0.09 -0.37 0.90 o 2 8 0 125.99 101.79 2.22 o 3 8 0 128.96 129.38 2.57 o 4 8 0 77.71 74.99 1.95 o 5 8 0 1.12 0.30 0.81 o 6 8 0 96.00 87.51 2.16 o 7 8 0 171.83 173.85 3.28 o 8 8 0 58.06 56.41 1.88 o 9 8 0 0.02 -0.42 0.94 o 10 8 0 50.32 47.85 1.89 o 11 8 0 39.47 44.56 1.92 o 1 9 0 132.78 112.00 3.74 o 2 9 0 11.83 20.84 1.86 o 3 9 0 0.62 -0.79 1.01 o 4 9 0 8.24 6.20 1.04 o 5 9 0 81.35 87.05 2.20 o 6 9 0 80.69 82.19 2.18 o 7 9 0 20.17 23.15 1.39 o 8 9 0 8.24 8.92 1.17 o 9 9 0 0.02 -0.71 1.03 o 0 10 0 3.16 3.34 2.02 o 1 10 0 6.34 3.15 2.30 o 2 10 0 3.96 0.68 1.52 o 3 10 0 77.48 76.93 3.36 o 4 10 0 12.31 12.69 1.86 o 5 10 0 11.99 11.63 1.51 o 6 10 0 6.76 7.43 1.19 o 7 10 0 29.09 30.38 2.58 o -17 1 1 58.09 57.95 3.49 o -16 1 1 102.48 110.47 3.83 o -15 1 1 90.10 88.96 3.39 o -14 1 1 8.44 9.87 1.57 o -13 1 1 1045.66 1029.82 16.82 o -12 1 1 1311.81 1285.27 17.18 o -11 1 1 71.52 80.92 1.92 o -10 1 1 402.56 409.10 5.23 o -9 1 1 3040.48 2965.32 30.92 o -8 1 1 1151.18 1186.00 12.54 o -7 1 1 157.83 165.82 2.07 o -6 1 1 1385.99 1321.61 13.89 o -5 1 1 636.51 629.43 8.72 o -4 1 1 53.15 48.14 1.21 o -3 1 1 408.92 359.14 5.41 o -2 1 1 10631.11 11025.35 263.58 o -1 1 1 5632.13 5983.37 94.08 o 0 1 1 1097.23 1176.28 21.80 o 1 1 1 4457.70 4641.32 57.62 o 2 1 1 3471.75 3617.59 44.89 o 3 1 1 6775.60 7238.26 98.45 o 4 1 1 78.60 57.36 0.89 o 5 1 1 441.87 371.88 4.07 o 6 1 1 2232.79 2199.75 22.93 o 7 1 1 44.41 53.28 1.31 o 8 1 1 441.35 416.40 4.64 o 9 1 1 1213.40 1183.58 12.56 o 10 1 1 297.20 288.88 3.85 o 11 1 1 613.01 600.14 8.36 o 12 1 1 776.90 776.16 10.67 o 13 1 1 355.90 367.81 5.54 o 14 1 1 49.42 55.07 2.72 o 15 1 1 60.31 64.58 2.97 o 16 1 1 374.87 384.97 9.03 o 17 1 1 33.71 37.01 3.84 o -17 2 1 2.43 -1.72 2.33 o -16 2 1 1.93 0.13 1.57 o -15 2 1 52.38 50.01 2.22 o -14 2 1 4.37 3.06 0.92 o -13 2 1 13.59 13.48 1.32 o -12 2 1 111.82 101.38 2.24 o -11 2 1 58.07 54.15 1.67 o -10 2 1 405.38 433.88 6.25 o -9 2 1 272.71 284.59 4.31 o -8 2 1 174.22 181.60 2.94 o -7 2 1 736.35 818.96 10.98 o -6 2 1 37.48 40.69 1.17 o -5 2 1 196.48 199.59 2.99 o -4 2 1 537.03 628.96 10.86 o -3 2 1 423.57 441.83 8.47 o -2 2 1 2354.62 2510.29 29.25 o -1 2 1 1177.21 1223.05 12.78 o 0 2 1 14.33 16.38 0.56 o 1 2 1 246.35 259.40 3.34 o 2 2 1 730.11 761.23 8.74 o 3 2 1 78.00 94.83 1.44 o 4 2 1 765.61 856.82 9.87 o 5 2 1 1983.77 2124.85 24.12 o 6 2 1 3793.35 4073.14 52.71 o 7 2 1 157.54 157.80 2.21 o 8 2 1 2.42 4.68 0.50 o 9 2 1 56.33 45.34 1.40 o 10 2 1 1.58 -0.57 0.68 o 11 2 1 82.09 78.19 2.60 o 12 2 1 244.72 238.29 3.89 o 13 2 1 0.67 0.14 0.84 o 14 2 1 11.24 11.93 1.09 o 15 2 1 57.61 60.38 3.19 o 16 2 1 72.70 72.84 3.29 o -16 3 1 52.70 55.52 2.30 o -15 3 1 21.67 22.96 1.53 o -14 3 1 3.48 2.34 1.30 o -13 3 1 297.69 301.93 4.88 o -12 3 1 190.62 182.11 3.24 o -11 3 1 0.31 0.26 0.79 o -10 3 1 187.36 182.07 3.14 o -9 3 1 283.78 250.95 3.94 o -8 3 1 892.58 982.07 13.21 o -7 3 1 3.58 6.52 0.70 o -6 3 1 356.09 333.98 4.80 o -5 3 1 472.77 465.28 8.65 o -4 3 1 76.41 68.51 1.44 o -3 3 1 4.60 1.11 0.41 o -2 3 1 844.04 826.12 9.82 o -1 3 1 1011.20 1065.98 11.20 o 0 3 1 332.90 322.17 4.40 o 1 3 1 1620.61 1527.55 17.57 o 2 3 1 3201.14 3148.73 35.76 o 3 3 1 997.26 1057.47 12.13 o 4 3 1 150.77 191.25 2.93 o 5 3 1 1321.61 1398.00 18.39 o 6 3 1 206.94 185.94 2.93 o 7 3 1 14.24 16.59 1.47 o 8 3 1 78.44 68.43 1.66 o 9 3 1 320.95 323.24 4.83 o 10 3 1 126.27 134.25 2.53 o 11 3 1 117.85 102.93 2.65 o 12 3 1 429.05 426.72 6.33 o 13 3 1 110.52 115.03 2.48 o 14 3 1 88.35 89.26 2.24 o 15 3 1 23.57 25.17 1.82 o 16 3 1 139.32 142.62 4.57 o -17 4 1 4.52 2.88 2.17 o -16 4 1 22.28 22.60 1.46 o -15 4 1 41.20 40.96 1.84 o -14 4 1 54.93 51.51 2.83 o -13 4 1 92.54 85.37 2.19 o -12 4 1 109.78 103.09 2.32 o -11 4 1 357.36 354.24 5.42 o -10 4 1 516.61 515.50 7.43 o -9 4 1 205.05 204.20 4.52 o -8 4 1 0.55 1.86 0.92 o -7 4 1 187.77 188.03 3.13 o -6 4 1 159.08 155.96 2.67 o -5 4 1 42.72 43.44 1.44 o -4 4 1 1.78 1.71 0.55 o -3 4 1 703.22 746.12 8.97 o -2 4 1 1331.66 1589.16 16.62 o -1 4 1 3949.89 4495.12 46.57 o 0 4 1 2806.20 3158.61 32.80 o 1 4 1 89.44 53.22 1.63 o 2 4 1 214.28 243.21 2.90 o 3 4 1 211.88 222.95 2.87 o 4 4 1 928.44 959.15 12.80 o 5 4 1 127.64 128.84 2.68 o 6 4 1 0.10 0.00 0.58 o 7 4 1 83.39 71.45 1.74 o 8 4 1 35.43 33.85 1.39 o 9 4 1 0.25 0.26 0.74 o 10 4 1 261.46 231.97 3.83 o 11 4 1 114.39 112.97 2.42 o 12 4 1 133.41 113.62 2.47 o 13 4 1 2.18 2.11 0.96 o 14 4 1 0.16 1.63 1.05 o 15 4 1 157.42 151.12 3.17 o 16 4 1 15.46 15.59 2.68 o -16 5 1 151.19 148.71 6.17 o -15 5 1 59.69 64.60 2.18 o -14 5 1 54.75 55.78 1.98 o -13 5 1 139.21 136.95 2.90 o -12 5 1 231.73 241.12 4.15 o -11 5 1 0.73 -0.72 1.12 o -10 5 1 0.09 -0.84 0.84 o -9 5 1 9.85 9.47 1.02 o -8 5 1 1380.41 1413.70 18.89 o -7 5 1 44.28 38.91 1.53 o -6 5 1 1256.72 1311.88 17.48 o -5 5 1 719.31 704.82 9.68 o -4 5 1 49.91 52.31 2.17 o -3 5 1 902.54 1011.00 12.10 o -2 5 1 1222.52 1126.21 11.93 o -1 5 1 479.40 448.84 4.98 o 0 5 1 111.49 126.13 1.72 o 1 5 1 479.77 437.39 4.87 o 2 5 1 489.72 504.40 5.55 o 3 5 1 40.59 41.13 1.08 o 4 5 1 565.12 540.56 7.54 o 5 5 1 4157.70 4161.70 54.07 o 6 5 1 10.48 13.54 0.92 o 7 5 1 374.04 348.51 5.25 o 8 5 1 90.90 85.87 2.06 o 9 5 1 365.85 381.51 5.75 o 10 5 1 19.25 21.11 1.38 o 11 5 1 16.75 14.70 1.12 o 12 5 1 184.74 188.99 3.49 o 13 5 1 91.63 86.29 2.70 o 14 5 1 71.51 70.49 2.18 o 15 5 1 209.88 217.88 4.70 o -14 6 1 12.36 9.10 1.31 o -13 6 1 2.67 2.06 1.26 o -12 6 1 18.09 17.46 1.79 o -11 6 1 66.94 64.73 2.02 o -10 6 1 49.15 52.15 2.45 o -9 6 1 440.16 450.18 6.73 o -8 6 1 11.54 11.00 1.31 o -7 6 1 1381.29 1414.00 18.94 o -6 6 1 91.14 97.33 3.28 o -5 6 1 7.43 7.95 0.87 o -4 6 1 38.02 39.90 1.47 o -3 6 1 37.66 41.17 1.46 o -2 6 1 3.04 5.02 0.58 o -1 6 1 260.67 254.46 3.09 o 0 6 1 458.59 489.17 5.46 o 1 6 1 468.19 468.28 5.25 o 2 6 1 4.12 2.47 0.55 o 3 6 1 111.18 120.09 2.65 o 4 6 1 1778.63 1777.16 23.49 o 5 6 1 37.96 36.88 1.52 o 6 6 1 436.44 413.95 6.13 o 7 6 1 373.24 354.45 5.41 o 8 6 1 0.03 -0.81 0.81 o 9 6 1 2.50 0.51 0.86 o 10 6 1 96.26 94.93 2.30 o 11 6 1 55.60 57.86 1.89 o 12 6 1 33.46 33.79 1.65 o 13 6 1 0.08 -0.95 1.07 o 14 6 1 53.95 55.79 3.77 o -13 7 1 71.15 69.61 2.30 o -12 7 1 72.43 77.58 2.30 o -11 7 1 1.32 -0.99 0.99 o -10 7 1 129.19 131.21 2.86 o -9 7 1 467.74 469.68 7.07 o -8 7 1 7.65 9.07 1.26 o -7 7 1 100.19 97.81 3.34 o -6 7 1 479.51 467.66 6.88 o -5 7 1 340.45 332.38 5.11 o -4 7 1 33.59 29.86 1.31 o -3 7 1 4.20 3.96 0.80 o -2 7 1 345.00 303.92 4.66 o -1 7 1 79.48 63.62 1.69 o 0 7 1 286.62 263.67 3.57 o 1 7 1 322.16 295.13 3.92 o 2 7 1 126.48 136.31 2.56 o 3 7 1 5.16 3.81 0.79 o 4 7 1 381.33 343.55 5.21 o 5 7 1 85.05 80.22 2.29 o 6 7 1 271.51 257.04 4.20 o 7 7 1 3.63 2.56 0.95 o 8 7 1 370.63 356.52 5.57 o 9 7 1 285.58 288.88 4.77 o 10 7 1 31.78 30.51 1.50 o 11 7 1 154.78 162.44 3.28 o 12 7 1 166.35 163.41 3.37 o 13 7 1 12.72 12.89 3.14 o -11 8 1 19.33 18.24 1.39 o -10 8 1 52.48 53.04 1.95 o -9 8 1 0.00 -0.11 0.98 o -8 8 1 12.02 11.61 1.15 o -7 8 1 29.82 24.25 1.36 o -6 8 1 7.77 9.52 1.02 o -5 8 1 20.42 19.53 1.16 o -4 8 1 40.89 40.69 1.57 o -3 8 1 8.28 8.12 0.94 o -2 8 1 0.52 -0.08 0.94 o -1 8 1 3.80 2.29 1.04 o 0 8 1 2.58 3.84 1.22 o 1 8 1 27.76 30.14 1.66 o 2 8 1 7.84 5.95 0.85 o 3 8 1 2.07 0.54 0.77 o 4 8 1 5.70 1.91 1.07 o 5 8 1 28.17 29.86 1.45 o 6 8 1 2.16 0.06 0.89 o 7 8 1 111.61 108.17 2.50 o 8 8 1 58.28 59.02 1.93 o 9 8 1 29.77 32.58 1.66 o 10 8 1 8.01 8.98 1.36 o 11 8 1 18.29 22.21 1.48 o -9 9 1 18.31 21.33 1.42 o -8 9 1 12.93 16.45 1.46 o -7 9 1 46.30 51.17 1.89 o -6 9 1 96.24 96.06 3.08 o -5 9 1 16.09 16.26 1.17 o -4 9 1 5.44 5.69 0.96 o -3 9 1 78.60 82.63 2.52 o -2 9 1 54.17 53.17 2.71 o -1 9 1 15.29 14.23 1.66 o 0 9 1 8.48 10.21 1.54 o 1 9 1 0.43 -0.50 1.17 o 2 9 1 5.89 3.06 1.43 o 3 9 1 20.09 20.53 1.44 o 4 9 1 91.47 92.46 2.28 o 5 9 1 86.85 89.18 2.29 o 6 9 1 72.61 78.93 2.21 o 7 9 1 1.45 0.44 1.01 o 8 9 1 49.22 48.61 1.95 o 9 9 1 80.91 79.61 2.69 o -7 10 1 106.21 112.03 3.61 o -6 10 1 11.55 13.46 1.50 o -5 10 1 24.16 23.61 1.74 o -4 10 1 10.62 11.34 1.88 o -3 10 1 10.48 8.83 1.75 o -2 10 1 5.71 4.75 1.57 o -1 10 1 15.58 14.80 1.82 o 0 10 1 15.83 13.33 1.77 o 1 10 1 0.39 -1.39 1.39 o 2 10 1 1.49 0.34 2.60 o 3 10 1 45.93 49.51 4.45 o 4 10 1 95.18 98.03 3.82 o 5 10 1 0.96 1.17 1.90 o 6 10 1 14.86 15.91 1.54 o 7 10 1 9.66 10.41 1.69 o -17 0 2 131.61 131.32 6.17 o -16 0 2 265.28 260.77 9.41 o -15 0 2 28.47 30.09 3.29 o -14 0 2 876.23 859.97 25.23 o -13 0 2 129.24 117.87 5.11 o -12 0 2 153.71 148.15 3.89 o -11 0 2 1008.61 963.98 19.08 o -10 0 2 1131.24 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