#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/70/2227064.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_2227064_Fobs loop_ _publ_author_name 'Wu, De-Hong' 'Wu, Qi-Qi' _publ_section_title ; 4-Ethylanilinium 4-methylbenzenesulfonate ; _journal_coeditor_code RZ2476 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2065 _journal_volume 66 _journal_year 2010 _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 95.227 _cell_angle_gamma 90.000 _cell_length_a 25.0157 _cell_length_b 5.6376 _cell_length_c 21.6387 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file rz2476Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.51 _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 73.05 155.40 4.33 o 6 0 0 38676.96 39667.05 340.03 o 8 0 0 54481.38 56941.51 688.98 o 10 0 0 3631.84 4033.26 64.81 o 12 0 0 32845.20 34797.37 526.76 o 14 0 0 441.04 371.75 20.77 o 16 0 0 2184.33 2246.80 54.18 o 18 0 0 832.10 836.56 32.35 o 20 0 0 3476.04 3272.26 87.06 o 22 0 0 818.14 711.94 36.49 o 24 0 0 85.17 112.09 37.38 o 26 0 0 506.27 452.65 52.91 o 28 0 0 0.06 259.49 209.52 o 30 0 0 306.00 316.51 54.49 o 32 0 0 4.86 34.73 34.70 o 1 1 0 3484.92 3011.86 32.44 o 3 1 0 16.07 29.55 6.11 o 5 1 0 1586.06 1696.47 68.50 o 7 1 0 3502.56 3234.74 29.96 o 9 1 0 1336.35 1638.63 19.43 o 11 1 0 2364.53 2618.99 41.45 o 13 1 0 3603.27 3777.81 92.31 o 15 1 0 869.45 727.30 38.44 o 17 1 0 804.61 755.11 30.70 o 19 1 0 2522.10 2586.01 62.17 o 21 1 0 16.53 0.54 8.47 o 23 1 0 59.27 36.87 13.42 o 25 1 0 703.84 681.45 34.90 o 27 1 0 252.55 227.22 30.40 o 29 1 0 35.51 51.58 25.51 o 31 1 0 537.57 555.39 47.99 o 0 2 0 1527.82 1746.02 44.11 o 2 2 0 4900.65 4746.31 53.35 o 4 2 0 1716.13 1845.87 28.21 o 6 2 0 2057.89 2420.69 32.92 o 8 2 0 3036.65 3312.34 43.12 o 10 2 0 565.31 860.78 23.28 o 12 2 0 82.05 105.83 12.80 o 14 2 0 19.73 27.45 11.13 o 16 2 0 517.40 513.92 26.28 o 18 2 0 209.82 228.77 22.40 o 20 2 0 709.43 697.73 34.62 o 22 2 0 83.55 95.70 17.99 o 24 2 0 139.79 165.99 23.29 o 26 2 0 70.02 64.46 18.26 o 28 2 0 1.37 16.17 18.50 o 30 2 0 42.56 81.15 47.68 o 1 3 0 361.32 399.81 12.84 o 3 3 0 4630.75 5187.99 73.59 o 5 3 0 1077.43 906.73 22.64 o 7 3 0 83.20 97.04 11.40 o 9 3 0 711.31 926.50 22.44 o 11 3 0 304.24 363.68 15.96 o 13 3 0 1346.41 1326.06 40.17 o 15 3 0 1475.67 1404.84 45.56 o 17 3 0 1671.19 1527.41 51.04 o 19 3 0 1264.73 1182.01 50.13 o 21 3 0 18.94 30.49 15.83 o 23 3 0 379.99 395.11 31.61 o 25 3 0 763.56 823.50 48.11 o 27 3 0 18.04 37.08 23.50 o 29 3 0 230.33 275.32 62.37 o 0 4 0 2176.72 2195.59 88.42 o 2 4 0 976.10 965.12 27.21 o 4 4 0 69.30 97.44 9.97 o 6 4 0 1124.89 1245.62 30.99 o 8 4 0 1033.97 1047.34 29.29 o 10 4 0 6.25 8.09 7.22 o 12 4 0 354.80 425.28 21.23 o 14 4 0 6.74 32.07 20.96 o 16 4 0 71.84 99.41 22.45 o 18 4 0 37.16 53.63 16.95 o 20 4 0 29.83 75.16 31.69 o 22 4 0 57.02 65.45 22.13 o 24 4 0 230.18 352.44 49.16 o 26 4 0 18.37 6.83 31.12 o 1 5 0 280.18 315.50 19.58 o 3 5 0 227.70 230.47 23.25 o 5 5 0 0.45 31.70 19.25 o 7 5 0 4.90 11.57 10.63 o 9 5 0 974.57 836.77 33.48 o 11 5 0 244.41 227.96 19.67 o 13 5 0 42.94 74.92 16.83 o 15 5 0 24.45 22.22 15.71 o 17 5 0 8.39 91.02 41.50 o 19 5 0 41.83 60.62 29.93 o 21 5 0 70.59 56.25 41.99 o 23 5 0 69.14 129.79 53.04 o 0 6 0 129.54 167.61 27.48 o 2 6 0 263.90 249.93 24.84 o 4 6 0 254.05 231.22 29.86 o 6 6 0 508.29 489.64 34.46 o 8 6 0 55.17 41.17 17.15 o 10 6 0 615.88 529.37 53.40 o 12 6 0 714.89 623.01 69.06 o 14 6 0 473.88 422.88 54.99 o 16 6 0 73.57 28.22 62.70 o 18 6 0 308.38 315.39 72.50 o 1 7 0 49.18 26.11 29.53 o 3 7 0 2.56 1.33 24.77 o 5 7 0 85.43 93.06 56.04 o 7 7 0 128.08 76.82 57.50 o 9 7 0 0.46 -16.68 44.33 o -31 1 1 83.17 110.03 47.73 o -29 1 1 301.92 304.08 34.97 o -27 1 1 1.32 -5.89 15.25 o -25 1 1 2.19 20.03 13.44 o -23 1 1 9.91 4.70 10.25 o -21 1 1 153.71 210.24 18.72 o -19 1 1 53.74 112.64 14.96 o -17 1 1 145.29 153.25 15.28 o -15 1 1 737.29 586.07 17.40 o -13 1 1 5868.67 5834.62 90.43 o -11 1 1 686.01 870.12 15.02 o -9 1 1 1123.75 1106.61 15.73 o -7 1 1 1671.08 1237.76 18.62 o -5 1 1 2050.00 1736.15 23.08 o -3 1 1 2443.89 2473.64 36.46 o -1 1 1 21965.35 22673.88 278.35 o 1 1 1 36.80 49.79 5.20 o 3 1 1 5995.67 6115.52 39.35 o 5 1 1 60396.14 57957.38 341.05 o 7 1 1 46288.84 45415.95 477.50 o 9 1 1 16070.48 16449.28 196.89 o 11 1 1 1785.91 1911.14 55.71 o 13 1 1 3300.71 3316.80 60.73 o 15 1 1 751.35 872.38 26.79 o 17 1 1 878.37 706.10 27.83 o 19 1 1 56.01 87.31 14.80 o 21 1 1 1.06 9.91 10.15 o 23 1 1 58.14 71.37 14.62 o 25 1 1 227.14 246.44 22.17 o 27 1 1 0.83 12.37 18.48 o 29 1 1 835.89 728.63 52.31 o 31 1 1 242.32 201.44 46.10 o -30 2 1 370.34 387.89 68.11 o -28 2 1 1.64 21.05 19.54 o -26 2 1 1500.81 1477.93 62.04 o -24 2 1 901.12 883.68 41.50 o -22 2 1 15.98 37.35 14.44 o -20 2 1 585.40 628.24 31.34 o -18 2 1 1126.52 1209.49 50.50 o -16 2 1 564.08 675.19 27.22 o -14 2 1 1896.63 1539.87 29.17 o -12 2 1 770.08 680.62 15.67 o -10 2 1 23.20 66.69 6.75 o -8 2 1 239.88 311.14 11.73 o -6 2 1 991.50 957.05 19.21 o -4 2 1 77.67 42.62 5.19 o -2 2 1 22537.78 21074.87 237.32 o 0 2 1 1555.48 1232.02 21.06 o 2 2 1 1190.43 1409.45 20.20 o 4 2 1 272.46 270.62 9.13 o 6 2 1 322.87 214.20 9.81 o 8 2 1 7392.58 8890.45 99.75 o 10 2 1 5854.66 6353.27 72.97 o 12 2 1 1614.94 1598.40 38.47 o 14 2 1 439.10 418.82 20.26 o 16 2 1 1278.64 1336.37 43.80 o 18 2 1 5167.01 5153.87 117.29 o 20 2 1 101.47 118.50 18.45 o 22 2 1 26.37 35.20 14.97 o 24 2 1 994.79 938.34 45.12 o 26 2 1 651.37 581.82 36.63 o 28 2 1 33.88 61.70 23.03 o 30 2 1 237.57 278.58 46.75 o -29 3 1 30.36 -2.97 20.87 o -27 3 1 161.14 245.19 43.34 o -25 3 1 57.94 53.81 27.93 o -23 3 1 2.78 -2.58 15.17 o -21 3 1 7.13 13.53 12.30 o -19 3 1 224.95 250.08 22.55 o -17 3 1 1904.06 1924.94 56.23 o -15 3 1 15.30 29.36 15.84 o -13 3 1 1043.82 1011.18 27.41 o -11 3 1 45.94 59.53 9.45 o -9 3 1 725.21 767.75 20.63 o -7 3 1 3573.89 3770.90 59.03 o -5 3 1 447.36 456.46 14.43 o -3 3 1 496.14 668.84 17.09 o -1 3 1 2822.81 3024.81 54.24 o 1 3 1 3496.54 3784.04 64.74 o 3 3 1 818.07 1030.80 23.39 o 5 3 1 36.63 123.97 12.47 o 7 3 1 4266.02 4540.00 67.94 o 9 3 1 49.62 47.62 7.30 o 11 3 1 24.17 46.97 8.17 o 13 3 1 345.08 392.37 21.27 o 15 3 1 3.29 13.13 9.35 o 17 3 1 2033.74 1804.42 56.15 o 19 3 1 167.45 224.82 32.26 o 21 3 1 211.71 268.81 25.06 o 23 3 1 32.43 51.78 17.92 o 25 3 1 50.48 59.09 20.55 o 27 3 1 290.31 293.18 39.05 o 29 3 1 2.30 29.81 28.20 o -26 4 1 334.13 360.99 49.53 o -24 4 1 45.79 55.87 28.87 o -22 4 1 171.91 224.86 36.05 o -20 4 1 934.68 920.58 49.62 o -18 4 1 630.76 609.08 47.38 o -16 4 1 220.82 222.98 20.08 o -14 4 1 3809.46 3487.49 88.90 o -12 4 1 1646.66 1300.81 35.98 o -10 4 1 223.51 171.48 13.10 o -8 4 1 94.75 155.49 12.65 o -6 4 1 202.56 255.55 14.49 o -4 4 1 643.21 829.75 27.97 o -2 4 1 407.87 388.26 17.47 o 0 4 1 1582.32 1486.12 40.61 o 2 4 1 1180.87 1160.50 29.03 o 4 4 1 116.69 135.83 14.26 o 6 4 1 1.84 15.44 10.85 o 8 4 1 19.75 -2.96 6.50 o 10 4 1 203.62 227.79 15.21 o 12 4 1 1098.88 1123.80 32.30 o 14 4 1 288.20 308.45 21.92 o 16 4 1 394.16 403.61 26.34 o 18 4 1 87.15 123.15 23.14 o 20 4 1 23.49 6.15 14.97 o 22 4 1 162.57 202.42 27.48 o 24 4 1 300.47 337.73 43.32 o 26 4 1 91.61 117.76 49.81 o -23 5 1 73.55 127.47 46.39 o -21 5 1 24.44 30.40 33.95 o -19 5 1 169.57 166.04 31.92 o -17 5 1 484.16 488.51 46.17 o -15 5 1 174.89 208.94 24.28 o -13 5 1 403.51 474.33 29.96 o -11 5 1 353.30 384.07 23.14 o -9 5 1 128.83 153.54 17.25 o -7 5 1 1484.43 1413.30 42.27 o -5 5 1 2805.57 2775.68 87.07 o -3 5 1 543.20 557.41 26.82 o -1 5 1 666.79 678.06 28.99 o 1 5 1 1180.97 1239.92 38.48 o 3 5 1 35.82 49.87 11.07 o 5 5 1 2214.85 1998.01 52.17 o 7 5 1 712.37 723.16 27.79 o 9 5 1 1.18 0.59 7.88 o 11 5 1 526.92 462.15 22.81 o 13 5 1 551.83 464.78 30.23 o 15 5 1 30.00 36.09 14.22 o 17 5 1 1176.35 1110.38 71.35 o 19 5 1 196.95 218.75 37.35 o 21 5 1 28.06 9.48 31.24 o 23 5 1 315.78 414.12 72.88 o -18 6 1 126.06 57.65 59.26 o -16 6 1 116.69 199.67 49.95 o -14 6 1 0.02 60.14 53.84 o -12 6 1 6.63 11.13 48.87 o -10 6 1 0.70 8.30 16.93 o -8 6 1 57.47 37.49 17.17 o -6 6 1 989.76 838.87 36.72 o -4 6 1 115.78 116.01 18.85 o -2 6 1 0.14 -3.16 10.20 o 0 6 1 18.01 38.43 19.63 o 2 6 1 8.13 15.18 18.80 o 4 6 1 4.99 19.13 17.75 o 6 6 1 655.99 578.80 35.33 o 8 6 1 222.81 215.51 23.97 o 10 6 1 121.94 148.49 31.18 o 12 6 1 122.60 150.26 24.46 o 14 6 1 7.32 -4.60 20.86 o 16 6 1 375.68 309.84 92.85 o 18 6 1 370.15 394.30 64.03 o -9 7 1 22.28 -16.97 37.90 o -7 7 1 20.44 18.73 45.36 o -5 7 1 14.44 46.24 51.21 o -3 7 1 39.49 31.30 32.95 o -1 7 1 7.43 2.98 23.59 o 1 7 1 0.88 1.18 19.28 o 3 7 1 6.26 -10.35 21.62 o 5 7 1 4.99 -9.22 37.75 o 9 7 1 36.71 23.85 46.24 o -32 0 2 1278.92 1242.48 110.96 o -30 0 2 907.74 752.43 78.12 o -28 0 2 193.03 200.14 41.15 o -26 0 2 693.15 697.20 62.45 o -24 0 2 36.89 45.27 42.50 o -22 0 2 12.00 20.55 32.92 o -20 0 2 797.40 692.17 67.58 o -18 0 2 32.58 150.08 16.07 o -16 0 2 352.44 465.67 20.19 o -14 0 2 6631.20 7477.15 139.00 o -12 0 2 2752.35 3060.20 172.71 o -10 0 2 15896.30 18005.04 873.19 o -8 0 2 20027.40 20070.82 458.49 o -6 0 2 12362.21 12860.89 183.96 o -4 0 2 427.67 409.99 6.75 o 4 0 2 16407.44 14839.72 508.33 o 6 0 2 286.90 471.53 14.01 o 8 0 2 189.32 144.94 10.26 o 10 0 2 531.57 254.36 21.71 o 12 0 2 37432.22 37332.70 564.97 o 14 0 2 7856.91 7209.37 132.29 o 16 0 2 26.42 11.85 8.93 o 18 0 2 1378.18 1404.69 42.77 o 20 0 2 853.16 958.90 60.56 o 22 0 2 78.10 152.81 92.03 o 24 0 2 275.27 308.97 42.85 o 26 0 2 402.91 439.38 70.23 o 28 0 2 276.29 301.49 47.67 o 30 0 2 159.95 127.23 42.53 o 32 0 2 55.84 53.19 37.33 o -31 1 2 238.34 272.48 46.34 o -29 1 2 87.04 121.88 44.48 o -27 1 2 207.44 194.79 29.40 o -25 1 2 431.57 454.03 28.68 o -23 1 2 184.91 167.96 18.48 o -21 1 2 4.84 19.89 10.89 o -19 1 2 4124.64 4173.95 121.83 o -17 1 2 281.35 329.75 15.89 o -15 1 2 1211.69 1288.19 25.03 o -13 1 2 657.37 631.07 14.76 o -11 1 2 1922.76 2030.54 32.35 o -9 1 2 1937.93 1537.42 24.10 o -7 1 2 6889.66 7061.68 71.27 o -5 1 2 181.30 168.10 7.73 o -3 1 2 2640.25 3157.08 70.85 o -1 1 2 35840.73 35505.95 197.83 o 1 1 2 13430.17 13080.04 78.14 o 3 1 2 30591.13 31114.71 198.78 o 5 1 2 65025.30 64546.66 371.12 o 7 1 2 11355.21 12489.90 357.06 o 9 1 2 409.25 404.05 14.24 o 11 1 2 18344.79 19288.20 257.92 o 13 1 2 1318.97 1113.77 28.83 o 15 1 2 90.06 120.01 12.14 o 17 1 2 4217.37 4221.27 85.41 o 19 1 2 1413.39 1490.54 47.22 o 21 1 2 9.00 3.23 9.53 o 23 1 2 431.82 467.16 27.04 o 25 1 2 893.11 827.88 46.67 o 27 1 2 1.42 27.24 18.83 o 29 1 2 175.86 207.89 33.11 o 31 1 2 141.50 221.12 48.93 o -30 2 2 300.72 330.18 58.19 o -28 2 2 0.47 7.68 14.14 o -26 2 2 16.41 34.59 23.77 o -24 2 2 61.46 66.54 22.35 o -22 2 2 0.19 7.29 10.71 o -20 2 2 549.44 631.32 31.81 o -18 2 2 2790.98 2653.68 68.64 o -16 2 2 429.08 435.15 21.05 o -14 2 2 113.11 152.16 17.17 o -12 2 2 83.64 47.90 9.14 o -10 2 2 257.28 226.30 11.76 o -8 2 2 2766.87 2691.35 89.29 o -6 2 2 835.58 1131.80 20.80 o -4 2 2 96.63 136.51 7.29 o -2 2 2 4568.99 4899.52 74.86 o 0 2 2 462.59 494.29 9.89 o 2 2 2 1096.25 1132.96 16.98 o 4 2 2 2991.64 2582.48 36.57 o 6 2 2 8383.24 9589.59 104.63 o 8 2 2 2161.48 2667.44 35.30 o 10 2 2 1770.83 1997.71 42.25 o 12 2 2 747.94 703.70 24.59 o 14 2 2 1.95 2.99 8.29 o 16 2 2 1751.56 1686.96 49.79 o 18 2 2 615.50 552.26 30.00 o 20 2 2 119.95 131.89 18.97 o 22 2 2 288.01 228.60 22.06 o 24 2 2 265.39 261.73 25.31 o 26 2 2 0.86 -7.87 17.61 o 28 2 2 274.95 211.91 32.69 o 30 2 2 68.77 46.58 24.22 o -29 3 2 13.86 36.35 29.53 o -27 3 2 626.53 692.86 55.84 o -25 3 2 625.75 721.61 55.91 o -23 3 2 6.50 42.71 23.17 o -21 3 2 106.54 92.13 16.58 o -19 3 2 876.42 817.27 37.04 o -17 3 2 708.53 628.62 30.19 o -15 3 2 1642.08 1856.57 62.99 o -13 3 2 1648.08 1793.33 43.68 o -11 3 2 3.02 17.00 10.83 o -9 3 2 30.03 11.01 6.29 o -7 3 2 1516.61 1118.77 27.96 o -5 3 2 10.85 10.60 5.47 o -3 3 2 1183.26 1442.85 31.18 o -1 3 2 213.45 176.54 17.56 o 1 3 2 16.03 62.39 7.02 o 3 3 2 6739.91 6890.14 94.41 o 5 3 2 1914.21 2203.92 41.42 o 7 3 2 14.99 50.81 9.18 o 9 3 2 195.07 121.44 8.99 o 11 3 2 115.35 55.84 6.82 o 13 3 2 816.14 617.46 30.78 o 15 3 2 3841.42 3872.80 89.11 o 17 3 2 948.60 1059.20 62.34 o 19 3 2 154.43 193.74 21.25 o 21 3 2 28.24 63.22 25.64 o 23 3 2 338.48 350.24 30.31 o 25 3 2 138.29 185.60 27.15 o 27 3 2 185.06 224.28 35.17 o 29 3 2 308.48 253.70 61.68 o -26 4 2 158.00 234.68 50.33 o -24 4 2 112.45 112.50 34.79 o -22 4 2 13.34 12.01 17.84 o -20 4 2 223.63 209.15 34.91 o -18 4 2 34.05 52.24 23.64 o -16 4 2 1.09 -8.31 9.77 o -14 4 2 186.32 257.08 26.86 o -12 4 2 126.11 130.69 20.92 o -10 4 2 28.56 30.64 9.03 o -8 4 2 2381.70 2392.84 51.34 o -6 4 2 895.04 884.53 26.40 o -4 4 2 75.77 107.26 10.73 o -2 4 2 1250.93 1217.32 36.64 o 0 4 2 1966.70 1935.06 42.45 o 2 4 2 688.29 559.79 20.60 o 4 4 2 580.74 654.97 21.39 o 6 4 2 678.92 761.98 24.53 o 8 4 2 104.64 110.50 11.23 o 10 4 2 125.17 108.89 14.42 o 12 4 2 959.25 884.92 33.56 o 14 4 2 209.52 210.11 19.54 o 16 4 2 68.78 78.30 15.67 o 18 4 2 390.82 335.65 31.85 o 20 4 2 0.30 2.25 13.95 o 22 4 2 195.72 253.37 32.59 o 24 4 2 296.91 333.64 46.61 o 26 4 2 356.89 380.76 63.12 o -23 5 2 2.31 -35.51 36.23 o -21 5 2 12.29 27.95 38.85 o -19 5 2 1.27 -19.44 21.19 o -17 5 2 83.88 101.63 26.97 o -15 5 2 258.25 311.51 34.65 o -13 5 2 475.70 516.07 48.01 o -11 5 2 83.20 113.37 17.91 o -9 5 2 1048.87 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