#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:09:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180972 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205282.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_2205282_Fobs loop_ _publ_author_name 'Gao, Shan' 'Huo, Li-Hua' 'Ng, Seik Weng' _publ_section_title ; 3-Ammonio-4-methoxybenzenesulfonate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o539 _journal_page_last o540 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 62.046 _cell_angle_beta 65.341 _cell_angle_gamma 74.040 _cell_length_a 7.3211 _cell_length_b 8.2337 _cell_length_c 8.3539 _exptl_crystal_F_000 212.00 _reflns_d_resolution_high 0.7707 _cod_data_source_file is6043Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.18 _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' 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 1 0 0 732.47 685.71 6.61 o 2 0 0 740.19 662.41 6.50 o 3 0 0 74.22 93.09 1.04 o 4 0 0 295.13 330.67 3.37 o 5 0 0 63.66 58.93 0.63 o 6 0 0 29.83 29.73 0.41 o 7 0 0 263.49 260.73 5.50 o 8 0 0 0.20 -0.02 0.77 o -7 1 0 0.21 0.31 0.26 o -6 1 0 299.03 304.95 2.45 o -5 1 0 6.36 6.24 0.24 o -4 1 0 131.96 123.15 1.01 o -3 1 0 7.20 9.77 0.25 o -2 1 0 275.23 295.41 2.13 o -1 1 0 3559.73 3066.70 22.48 o 1 1 0 514.05 543.19 2.66 o 2 1 0 1588.38 1526.49 25.40 o 3 1 0 119.72 135.58 1.31 o 4 1 0 11.03 9.06 0.13 o 5 1 0 2.89 2.96 0.10 o 6 1 0 195.31 185.07 2.07 o 7 1 0 71.16 71.21 1.44 o 8 1 0 45.47 45.32 1.84 o -8 2 0 0.18 -0.01 0.39 o -7 2 0 7.05 7.97 0.32 o -6 2 0 52.36 50.66 1.13 o -5 2 0 114.14 110.40 1.09 o -4 2 0 200.25 198.43 2.96 o -3 2 0 41.37 45.83 0.75 o -2 2 0 83.77 69.77 2.38 o -1 2 0 113.50 117.18 0.95 o 0 2 0 1155.80 1127.82 8.04 o 1 2 0 548.87 618.74 3.11 o 2 2 0 104.73 113.20 0.63 o 3 2 0 96.21 88.98 0.61 o 4 2 0 44.15 47.98 0.78 o 5 2 0 36.73 34.39 0.73 o 6 2 0 336.55 335.54 4.04 o 7 2 0 387.43 392.98 5.33 o 8 2 0 134.99 139.79 2.29 o -7 3 0 0.01 0.35 0.32 o -6 3 0 42.83 42.78 1.09 o -5 3 0 8.21 8.44 0.35 o -4 3 0 447.35 438.38 3.45 o -3 3 0 347.24 322.54 2.85 o -2 3 0 838.97 847.23 6.26 o -1 3 0 810.39 905.13 6.61 o 0 3 0 3.13 8.14 0.19 o 1 3 0 4.85 2.71 0.15 o 2 3 0 545.95 549.47 3.91 o 3 3 0 24.02 25.80 0.24 o 4 3 0 169.15 161.92 1.06 o 5 3 0 38.99 38.51 0.83 o 6 3 0 287.60 285.77 3.57 o 7 3 0 0.26 0.56 0.66 o 8 3 0 95.79 96.55 1.87 o -7 4 0 23.41 23.76 0.67 o -6 4 0 39.14 39.40 0.67 o -5 4 0 133.33 131.27 1.45 o -4 4 0 562.76 555.59 4.44 o -3 4 0 226.14 216.14 1.83 o -2 4 0 3.99 9.79 1.76 o -1 4 0 112.45 149.98 1.27 o 0 4 0 61.72 71.60 1.00 o 1 4 0 16.43 16.41 0.38 o 2 4 0 196.25 196.47 1.27 o 3 4 0 145.59 131.05 0.79 o 4 4 0 362.72 361.82 1.98 o 5 4 0 102.43 99.31 2.49 o 6 4 0 42.79 42.20 1.01 o 7 4 0 6.66 7.91 1.26 o 8 4 0 17.00 18.77 1.67 o -6 5 0 4.67 5.89 0.75 o -5 5 0 47.07 46.68 1.15 o -4 5 0 242.86 240.12 2.82 o -3 5 0 56.42 55.17 0.74 o -2 5 0 372.40 362.05 2.93 o -1 5 0 7.08 5.01 0.47 o 0 5 0 8.10 9.09 0.28 o 1 5 0 52.58 55.01 0.50 o 2 5 0 2.97 4.64 0.23 o 3 5 0 366.42 365.66 3.20 o 4 5 0 43.53 46.66 0.71 o 5 5 0 445.51 431.10 2.44 o 6 5 0 0.10 0.40 0.46 o 7 5 0 3.49 3.70 0.80 o -6 6 0 0.70 1.18 0.52 o -5 6 0 79.78 87.52 1.28 o -4 6 0 22.44 21.24 1.03 o -3 6 0 128.84 136.76 1.42 o -2 6 0 481.91 427.94 3.55 o -1 6 0 145.66 126.24 1.25 o 0 6 0 18.88 17.41 0.56 o 1 6 0 80.29 76.59 0.78 o 2 6 0 79.23 78.72 0.75 o 3 6 0 2.74 2.74 0.68 o 4 6 0 188.18 183.81 2.09 o 5 6 0 29.96 31.68 0.59 o 6 6 0 23.34 23.90 0.74 o 7 6 0 45.07 42.02 1.27 o -5 7 0 24.16 30.87 0.80 o -4 7 0 13.90 12.86 0.84 o -3 7 0 101.42 91.12 1.15 o -2 7 0 78.11 62.29 0.90 o -1 7 0 32.55 40.67 0.69 o 0 7 0 12.30 13.82 0.45 o 1 7 0 57.10 56.25 0.62 o 2 7 0 8.90 9.12 0.32 o 3 7 0 58.58 56.34 0.64 o 4 7 0 211.18 214.31 1.66 o 5 7 0 0.90 1.39 0.81 o 6 7 0 105.76 107.19 2.64 o -3 8 0 38.29 37.73 0.84 o -2 8 0 51.42 54.44 0.91 o -1 8 0 1.79 0.94 0.60 o 0 8 0 86.48 83.82 0.88 o 1 8 0 46.31 49.51 0.78 o 2 8 0 41.49 39.13 0.61 o 3 8 0 93.52 96.80 0.91 o 4 8 0 5.07 5.83 0.32 o 5 8 0 128.68 136.09 2.40 o -1 9 0 43.48 46.67 0.92 o 0 9 0 105.25 107.21 1.31 o 1 9 0 63.11 67.01 0.90 o 2 9 0 74.12 74.83 0.91 o 3 9 0 1.85 2.10 0.44 o -4 -8 1 46.01 44.99 0.90 o -3 -8 1 103.78 104.42 1.12 o -2 -8 1 9.71 9.75 0.41 o -1 -8 1 26.64 26.80 0.64 o 0 -8 1 9.73 12.49 0.52 o 1 -8 1 146.79 154.69 1.37 o 2 -8 1 0.53 0.74 0.55 o 3 -8 1 76.37 83.39 1.41 o -5 -7 1 161.37 159.26 2.62 o -4 -7 1 45.31 44.62 0.93 o -3 -7 1 1.36 2.03 0.27 o -2 -7 1 67.44 66.62 0.80 o -1 -7 1 48.81 46.41 0.62 o 0 -7 1 21.46 22.32 1.08 o 1 -7 1 3.59 3.64 0.45 o 2 -7 1 78.98 77.95 1.15 o 3 -7 1 47.03 46.56 0.84 o 4 -7 1 17.51 16.96 0.82 o -6 -6 1 89.26 90.94 1.42 o -5 -6 1 222.96 208.54 11.10 o -4 -6 1 145.62 142.48 1.12 o -3 -6 1 154.55 154.38 1.15 o -2 -6 1 6.98 8.37 0.27 o -1 -6 1 321.13 314.10 2.20 o 0 -6 1 313.48 302.42 2.13 o 1 -6 1 37.40 38.51 0.62 o 2 -6 1 148.45 129.02 1.34 o 3 -6 1 76.37 68.39 1.07 o 4 -6 1 46.79 44.93 0.80 o 5 -6 1 61.86 64.45 1.14 o -7 -5 1 18.49 21.54 1.09 o -6 -5 1 130.69 132.49 1.70 o -5 -5 1 19.17 19.16 0.61 o -4 -5 1 132.05 140.09 0.89 o -3 -5 1 37.78 33.59 0.39 o -2 -5 1 56.18 52.63 0.50 o -1 -5 1 1207.31 1190.69 7.39 o 0 -5 1 87.69 82.29 0.69 o 1 -5 1 246.30 246.01 2.14 o 2 -5 1 204.11 182.97 1.66 o 3 -5 1 197.16 196.26 1.80 o 4 -5 1 13.81 13.72 0.50 o 5 -5 1 3.68 4.81 0.47 o 6 -5 1 117.96 119.51 1.39 o -7 -4 1 132.08 137.49 2.28 o -6 -4 1 0.27 0.27 0.66 o -5 -4 1 112.08 118.33 1.39 o -4 -4 1 18.14 15.78 0.21 o -3 -4 1 181.63 181.98 1.07 o -2 -4 1 137.12 128.49 1.46 o -1 -4 1 3.90 3.62 0.25 o 0 -4 1 127.80 127.47 0.94 o 1 -4 1 66.03 64.86 0.69 o 2 -4 1 317.12 300.57 2.42 o 3 -4 1 148.20 149.53 1.37 o 4 -4 1 149.54 144.23 1.48 o 5 -4 1 64.08 63.38 0.84 o 6 -4 1 113.99 115.68 1.29 o 7 -4 1 5.39 5.62 0.60 o -7 -3 1 20.66 20.20 1.54 o -6 -3 1 105.63 111.68 2.19 o -5 -3 1 5.21 3.63 0.56 o -4 -3 1 13.10 16.41 0.42 o -3 -3 1 13.05 11.02 0.16 o -2 -3 1 28.84 19.80 0.24 o -1 -3 1 1438.71 1541.99 9.23 o 0 -3 1 32.56 42.27 0.66 o 1 -3 1 0.73 0.71 0.42 o 2 -3 1 251.50 251.01 1.99 o 3 -3 1 26.99 32.84 0.53 o 4 -3 1 399.59 392.13 3.20 o 5 -3 1 373.06 376.22 3.10 o 6 -3 1 540.30 540.69 4.44 o 7 -3 1 6.06 7.13 0.87 o 8 -3 1 18.05 19.46 0.55 o -7 -2 1 85.11 87.02 1.64 o -6 -2 1 15.36 15.73 0.75 o -5 -2 1 341.26 328.99 3.92 o -4 -2 1 10.39 8.05 0.45 o -3 -2 1 118.16 121.99 1.17 o -2 -2 1 3312.75 3411.60 19.97 o -1 -2 1 24.56 38.96 0.67 o 0 -2 1 2811.52 2710.83 28.44 o 1 -2 1 575.17 542.78 3.94 o 2 -2 1 5.42 10.36 0.35 o 3 -2 1 70.92 68.13 0.66 o 4 -2 1 268.58 273.85 2.24 o 5 -2 1 481.86 478.71 3.76 o 6 -2 1 5.87 6.18 0.55 o 7 -2 1 0.02 0.06 0.51 o 8 -2 1 12.01 12.18 0.57 o -7 -1 1 85.18 89.89 2.18 o -6 -1 1 0.86 1.72 0.62 o -5 -1 1 38.77 37.39 0.83 o -4 -1 1 23.42 21.47 0.56 o -3 -1 1 1.33 5.84 0.32 o -2 -1 1 1.07 4.46 1.78 o -1 -1 1 1666.62 1824.76 9.27 o 0 -1 1 1748.20 1709.10 10.34 o 1 -1 1 1.08 1.10 0.18 o 2 -1 1 77.18 52.90 0.48 o 3 -1 1 405.34 412.85 3.08 o 4 -1 1 7.31 3.98 0.19 o 5 -1 1 196.50 202.92 1.72 o 6 -1 1 186.51 182.47 1.63 o 7 -1 1 48.68 47.22 0.82 o 8 -1 1 20.56 19.74 0.81 o -7 0 1 0.65 0.89 0.72 o -6 0 1 97.13 97.18 0.95 o -5 0 1 17.13 18.15 0.29 o -4 0 1 4.01 4.44 0.33 o -3 0 1 0.77 0.16 0.05 o -2 0 1 50.92 45.04 0.30 o -1 0 1 806.09 872.60 5.82 o 1 0 1 198.45 233.96 1.65 o 2 0 1 548.54 590.39 4.17 o 3 0 1 983.29 1081.13 11.80 o 4 0 1 458.10 496.29 3.66 o 5 0 1 190.84 202.27 2.23 o 6 0 1 195.52 184.02 1.58 o 7 0 1 1.72 1.84 0.26 o 8 0 1 235.06 222.98 2.83 o -7 1 1 5.79 6.83 0.79 o -6 1 1 90.53 80.01 0.80 o -5 1 1 83.63 78.38 1.04 o -4 1 1 77.70 68.91 2.74 o -3 1 1 629.78 776.56 7.53 o -2 1 1 1594.30 1515.18 10.88 o -1 1 1 195.02 206.70 1.47 o 0 1 1 2097.83 1852.44 13.21 o 1 1 1 739.31 798.12 5.38 o 2 1 1 134.91 132.19 0.80 o 3 1 1 12.07 17.91 0.18 o 4 1 1 26.22 29.84 0.33 o 5 1 1 42.98 50.88 1.51 o 6 1 1 24.06 27.12 0.42 o 7 1 1 150.72 145.71 1.06 o 8 1 1 102.55 103.40 1.81 o -7 2 1 40.21 37.88 0.79 o -6 2 1 204.37 193.80 1.70 o -5 2 1 218.14 233.76 1.94 o -4 2 1 6.63 8.29 0.43 o -3 2 1 614.38 662.13 4.91 o -2 2 1 149.07 142.42 1.15 o -1 2 1 354.43 399.19 5.29 o 0 2 1 1168.13 1066.31 7.58 o 1 2 1 193.48 177.33 1.07 o 2 2 1 817.27 820.75 4.12 o 3 2 1 10.02 7.65 0.18 o 4 2 1 11.02 9.98 0.13 o 5 2 1 11.31 11.71 0.18 o 6 2 1 0.88 0.85 0.13 o 7 2 1 164.87 157.50 1.38 o 8 2 1 0.02 0.12 0.72 o -7 3 1 18.65 17.59 0.44 o -6 3 1 88.58 88.16 0.93 o -5 3 1 3.01 3.31 0.32 o -4 3 1 657.43 666.06 5.11 o -3 3 1 549.67 538.73 4.07 o -2 3 1 91.81 82.69 0.79 o -1 3 1 22.21 28.98 0.88 o 0 3 1 863.05 888.48 6.41 o 1 3 1 33.14 27.65 1.54 o 2 3 1 591.39 564.79 2.91 o 3 3 1 141.46 136.41 0.98 o 4 3 1 610.29 645.74 10.54 o 5 3 1 47.86 50.29 0.40 o 6 3 1 194.80 192.87 1.20 o 7 3 1 16.90 16.98 0.77 o 8 3 1 17.29 17.01 0.89 o -7 4 1 11.88 13.95 0.47 o -6 4 1 21.55 22.63 0.58 o -5 4 1 23.94 23.86 0.75 o -4 4 1 1366.39 1364.20 19.20 o -3 4 1 465.75 448.42 4.83 o -2 4 1 385.98 397.34 3.14 o -1 4 1 18.50 19.05 0.32 o 0 4 1 2.55 5.51 0.49 o 1 4 1 0.19 0.33 0.15 o 2 4 1 158.37 157.94 1.03 o 3 4 1 1040.72 1107.89 7.57 o 4 4 1 427.54 451.30 3.67 o 5 4 1 27.34 25.51 0.32 o 6 4 1 39.82 41.82 1.30 o 7 4 1 35.07 35.59 0.96 o 8 4 1 224.33 226.51 3.21 o -6 5 1 74.93 77.94 1.01 o -5 5 1 121.47 117.67 1.39 o -4 5 1 193.08 194.41 2.26 o -3 5 1 109.28 104.71 1.41 o -2 5 1 80.36 82.68 2.82 o -1 5 1 0.08 0.34 0.25 o 0 5 1 29.24 27.69 0.41 o 1 5 1 0.56 2.62 0.23 o 2 5 1 455.12 449.91 2.98 o 3 5 1 57.76 61.11 0.63 o 4 5 1 561.58 560.58 3.04 o 5 5 1 125.70 127.76 0.82 o 6 5 1 4.76 4.75 0.11 o 7 5 1 67.46 70.61 1.39 o 8 5 1 25.83 25.24 1.04 o -6 6 1 16.84 18.12 0.62 o -5 6 1 1.39 1.33 0.45 o -4 6 1 98.36 96.02 1.25 o -3 6 1 8.46 7.83 0.44 o -2 6 1 71.25 68.17 0.85 o -1 6 1 24.40 27.06 0.69 o 0 6 1 6.17 6.12 0.31 o 1 6 1 20.79 19.28 0.38 o 2 6 1 93.65 93.41 0.77 o 3 6 1 925.97 917.84 7.54 o 4 6 1 108.74 105.24 0.93 o 5 6 1 74.84 73.48 0.62 o 6 6 1 144.86 149.70 2.93 o 7 6 1 14.48 14.14 0.64 o -5 7 1 37.59 40.15 0.97 o -4 7 1 0.55 0.19 0.58 o -3 7 1 2.78 3.88 0.57 o -2 7 1 93.44 90.62 1.09 o -1 7 1 1.28 0.43 0.44 o 0 7 1 362.61 334.00 2.82 o 1 7 1 3.68 3.40 0.29 o 2 7 1 486.81 477.16 3.38 o 3 7 1 150.41 150.38 1.21 o 4 7 1 45.00 44.08 0.55 o 5 7 1 163.49 161.87 1.28 o 6 7 1 108.88 106.87 1.93 o 7 7 1 63.38 66.24 2.19 o -4 8 1 1.33 2.57 0.82 o -3 8 1 1.37 1.16 0.53 o -2 8 1 26.03 25.65 0.95 o -1 8 1 176.08 168.61 1.73 o 0 8 1 39.48 40.81 0.84 o 1 8 1 102.81 104.36 1.10 o 2 8 1 5.57 6.17 0.34 o 3 8 1 13.02 13.78 0.37 o 4 8 1 91.49 88.96 1.51 o 5 8 1 27.35 27.36 0.48 o 6 8 1 46.80 45.48 1.39 o -2 9 1 3.16 3.46 0.66 o -1 9 1 57.42 61.69 1.18 o 0 9 1 12.40 13.10 0.51 o 1 9 1 207.61 214.44 1.76 o 2 9 1 1.34 1.80 0.42 o 3 9 1 2.41 2.69 0.36 o 4 9 1 36.54 37.05 0.78 o -2 -8 2 184.37 185.15 1.62 o -1 -8 2 0.06 0.17 0.53 o 0 -8 2 18.49 18.47 0.56 o 1 -8 2 0.83 1.60 0.43 o 2 -8 2 14.12 12.39 0.53 o -4 -7 2 5.31 4.99 0.92 o -3 -7 2 234.21 250.63 1.90 o -2 -7 2 27.45 26.22 0.46 o -1 -7 2 145.81 150.51 1.26 o 0 -7 2 10.49 11.26 0.40 o 1 -7 2 123.21 127.68 1.14 o 2 -7 2 0.37 0.80 0.50 o 3 -7 2 3.93 3.50 0.56 o 4 -7 2 94.59 102.30 1.55 o -5 -6 2 40.09 44.67 1.34 o -4 -6 2 50.28 50.39 1.09 o -3 -6 2 4.71 4.12 0.28 o -2 -6 2 52.62 56.67 0.64 o -1 -6 2 117.74 108.80 1.08 o 0 -6 2 45.08 45.37 0.59 o 1 -6 2 69.70 70.25 1.00 o 2 -6 2 142.28 138.59 1.56 o 3 -6 2 54.97 61.71 0.91 o 4 -6 2 70.40 63.07 0.98 o 5 -6 2 73.30 69.64 1.09 o -6 -5 2 3.44 3.18 0.95 o -5 -5 2 129.60 125.06 1.60 o -4 -5 2 33.52 31.16 0.65 o -3 -5 2 13.93 19.31 0.37 o -2 -5 2 6.35 6.39 0.35 o -1 -5 2 1.17 0.83 0.22 o 0 -5 2 59.76 57.40 0.59 o 1 -5 2 13.08 12.21 0.34 o 2 -5 2 130.94 125.90 1.36 o 3 -5 2 143.73 124.94 1.32 o 4 -5 2 299.25 264.86 2.41 o 5 -5 2 116.89 122.98 1.40 o 6 -5 2 11.87 14.70 1.52 o -6 -4 2 38.55 41.74 1.77 o -5 -4 2 48.49 49.42 0.83 o -4 -4 2 18.67 12.86 0.48 o -3 -4 2 186.70 173.38 1.05 o -2 -4 2 189.21 203.41 1.78 o -1 -4 2 223.96 227.18 1.55 o 0 -4 2 1.87 3.36 0.44 o 1 -4 2 145.53 134.70 1.22 o 2 -4 2 85.53 81.25 0.94 o 3 -4 2 144.04 126.53 1.23 o 4 -4 2 117.29 118.97 1.22 o 5 -4 2 1.59 1.24 0.41 o 6 -4 2 32.79 34.69 0.81 o 7 -4 2 50.08 50.05 0.87 o -7 -3 2 85.29 89.44 1.84 o -6 -3 2 61.03 58.28 1.32 o -5 -3 2 34.73 32.21 0.91 o -4 -3 2 72.38 67.16 0.83 o -3 -3 2 19.87 23.26 0.31 o -2 -3 2 184.94 204.70 1.54 o -1 -3 2 39.28 48.22 0.41 o 0 -3 2 165.03 160.32 1.08 o 1 -3 2 506.63 517.43 4.46 o 2 -3 2 0.00 0.15 0.29 o 3 -3 2 193.61 173.06 1.51 o 4 -3 2 14.98 10.92 0.38 o 5 -3 2 10.10 10.12 0.93 o 6 -3 2 66.11 66.50 0.98 o 7 -3 2 7.81 7.78 0.59 o 8 -3 2 30.17 31.55 0.71 o -7 -2 2 43.80 46.81 1.87 o -6 -2 2 14.01 14.50 1.30 o -5 -2 2 0.04 0.43 0.96 o -4 -2 2 295.05 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