#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011067.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_2011067_Fobs loop_ _publ_author_name 'Ferguson, George' 'Glidewell, Christopher' 'Low, John Nicolson' 'Wardell, James L.' _publ_section_title ; A second monoclinic polymorph of S-(4-tolyl) 4-toluenethiosulfonate at 150 and 293K ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 692 _journal_page_last 694 _journal_volume 56 _journal_year 2000 _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 92.557 _cell_angle_gamma 90.000 _cell_length_a 13.1835 _cell_length_b 6.5050 _cell_length_c 15.2171 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8389 _[local]_cod_data_source_file sk1374Iasup2.hkl _[local]_cod_data_source_block Ia #BEGIN Tags that were not found in dictionaries: _shelx_title ' John's S thingy' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.66 _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 1 0 0 169.78 -0.99 0.99 o 2 0 0 7195.73 6401.71 302.49 o 3 0 0 217.65 179.86 8.42 o 5 0 0 17007.78 16403.91 490.52 o 6 0 0 268.33 254.68 12.70 o 7 0 0 8056.49 8585.19 430.75 o 8 0 0 3330.46 3666.90 188.95 o 9 0 0 246.98 317.03 17.65 o 10 0 0 332.05 434.27 24.99 o 11 0 0 54.94 48.89 7.83 o 12 0 0 1278.56 1316.39 69.51 o 14 0 0 78.50 86.93 12.70 o 15 0 0 429.71 394.96 35.66 o 1 1 0 6448.64 5935.43 137.61 o 2 1 0 5.16 19.20 2.12 o 3 1 0 5252.41 4696.92 224.16 o 4 1 0 21321.82 20590.82 607.44 o 5 1 0 221.33 205.80 6.19 o 6 1 0 4006.13 4167.21 201.65 o 7 1 0 368.18 324.27 10.49 o 8 1 0 501.06 620.01 18.43 o 9 1 0 76.68 99.52 5.37 o 10 1 0 167.16 183.91 13.73 o 11 1 0 1138.27 1246.28 35.91 o 12 1 0 1873.22 1977.23 82.79 o 13 1 0 13.19 15.20 6.88 o 14 1 0 422.97 422.80 25.72 o 15 1 0 31.73 34.46 9.97 o 0 2 0 18235.22 16992.37 623.67 o 1 2 0 623.34 596.33 22.81 o 2 2 0 452.71 435.06 12.15 o 3 2 0 2260.54 2278.67 81.16 o 4 2 0 712.05 802.32 27.99 o 5 2 0 1547.29 1452.53 44.45 o 6 2 0 736.93 666.02 22.82 o 7 2 0 4927.75 5358.32 243.56 o 8 2 0 1080.07 1105.54 33.12 o 9 2 0 47.37 45.44 3.65 o 10 2 0 17.62 13.88 4.56 o 11 2 0 2.34 5.70 4.16 o 12 2 0 504.04 528.70 24.88 o 13 2 0 868.71 960.58 35.28 o 14 2 0 329.37 319.75 21.02 o 15 2 0 505.25 509.33 31.97 o 1 3 0 126.61 76.54 2.70 o 2 3 0 542.59 465.25 15.64 o 3 3 0 293.76 379.50 10.65 o 4 3 0 58.92 25.37 2.25 o 5 3 0 45.33 49.34 5.36 o 6 3 0 437.79 382.09 11.63 o 7 3 0 1005.11 835.52 28.57 o 8 3 0 317.83 351.01 10.71 o 9 3 0 423.76 413.18 12.01 o 10 3 0 123.05 111.78 7.08 o 11 3 0 328.26 312.09 11.18 o 12 3 0 414.33 409.66 19.05 o 13 3 0 347.64 336.11 16.42 o 14 3 0 693.89 682.98 32.24 o 0 4 0 679.99 510.87 18.84 o 1 4 0 354.03 321.55 15.57 o 2 4 0 183.55 202.70 9.12 o 3 4 0 407.98 444.19 12.36 o 4 4 0 81.05 113.16 9.07 o 5 4 0 922.71 874.97 63.88 o 6 4 0 219.79 221.86 17.17 o 7 4 0 1416.14 1502.20 50.58 o 8 4 0 122.80 119.14 8.48 o 9 4 0 0.03 -1.47 4.06 o 10 4 0 1.82 2.17 6.10 o 11 4 0 25.54 17.07 4.30 o 12 4 0 237.68 211.36 13.22 o 13 4 0 312.58 300.31 20.55 o 1 5 0 2008.49 1981.53 59.79 o 2 5 0 212.37 227.26 7.73 o 3 5 0 7.56 6.66 3.63 o 4 5 0 487.98 440.05 19.41 o 5 5 0 82.88 77.81 7.48 o 6 5 0 1413.45 1445.74 55.87 o 7 5 0 708.52 745.07 28.16 o 8 5 0 122.54 111.13 7.97 o 9 5 0 65.34 71.08 12.63 o 10 5 0 43.89 32.11 8.95 o 11 5 0 714.54 686.61 27.24 o 0 6 0 2862.73 3064.51 99.79 o 1 6 0 3.49 10.49 2.75 o 2 6 0 414.79 409.38 14.95 o 3 6 0 5.92 3.92 3.28 o 4 6 0 170.93 167.21 9.85 o 5 6 0 531.04 535.66 28.43 o 6 6 0 13.97 18.29 4.79 o 7 6 0 642.07 665.95 27.36 o 8 6 0 388.94 401.97 24.94 o 9 6 0 8.63 6.12 8.34 o 1 7 0 288.69 296.69 17.63 o 2 7 0 33.99 43.08 12.74 o 3 7 0 167.45 133.03 11.89 o 4 7 0 139.00 122.26 9.10 o 5 7 0 24.14 17.35 6.61 o 6 7 0 504.77 504.23 32.86 o -15 1 1 105.22 101.86 13.42 o -14 1 1 23.21 22.24 8.01 o -13 1 1 44.69 39.32 7.61 o -12 1 1 34.45 40.15 5.84 o -11 1 1 386.92 371.37 23.22 o -10 1 1 554.44 497.21 16.14 o -9 1 1 9.78 11.21 5.85 o -8 1 1 1.84 -3.47 3.47 o -7 1 1 7.14 12.34 4.97 o -6 1 1 4163.86 4273.85 157.30 o -5 1 1 931.53 936.83 25.53 o -4 1 1 205.97 176.68 6.76 o -3 1 1 52.80 77.75 3.74 o -2 1 1 9372.12 8592.58 266.49 o -1 1 1 1198.75 1082.50 33.83 o 0 1 1 126.12 113.24 3.21 o 1 1 1 1493.94 1429.88 33.84 o 2 1 1 9886.54 9206.10 297.01 o 3 1 1 514.32 554.84 14.11 o 4 1 1 2.18 1.46 2.45 o 5 1 1 1109.04 1185.11 41.46 o 6 1 1 977.29 1071.59 74.26 o 7 1 1 61.13 82.73 9.45 o 8 1 1 160.88 162.88 7.91 o 9 1 1 87.45 96.88 4.99 o 10 1 1 168.31 165.22 8.77 o 11 1 1 27.08 38.18 8.33 o 12 1 1 1.79 2.23 4.60 o 13 1 1 80.82 81.74 9.39 o 14 1 1 2.53 -2.43 7.79 o 15 1 1 5.04 4.49 5.62 o -14 2 1 106.57 62.72 8.16 o -13 2 1 39.29 35.72 5.86 o -12 2 1 0.55 -0.35 5.41 o -11 2 1 4.30 10.61 4.89 o -10 2 1 861.38 920.24 30.99 o -9 2 1 304.79 304.83 15.74 o -8 2 1 126.78 145.55 7.50 o -7 2 1 2.06 5.35 2.28 o -6 2 1 61.72 125.48 8.62 o -5 2 1 257.33 273.18 15.17 o -4 2 1 377.54 400.77 20.48 o -3 2 1 22.25 29.11 4.21 o -2 2 1 37.38 40.23 3.20 o -1 2 1 380.48 361.65 11.35 o 0 2 1 14.35 15.08 1.15 o 1 2 1 319.09 285.43 16.66 o 2 2 1 1648.99 1668.31 39.30 o 3 2 1 4.51 8.66 1.30 o 4 2 1 46.06 39.36 2.31 o 5 2 1 1120.05 1180.95 31.10 o 6 2 1 2420.42 2510.17 62.21 o 7 2 1 354.06 412.22 36.53 o 8 2 1 167.32 192.17 8.10 o 9 2 1 255.20 282.28 17.15 o 10 2 1 276.13 277.66 10.69 o 11 2 1 95.75 91.03 11.78 o 12 2 1 32.92 28.03 5.23 o 13 2 1 43.38 26.27 8.61 o 14 2 1 148.22 135.51 9.98 o 15 2 1 1.88 2.93 7.26 o -14 3 1 102.19 82.63 21.59 o -13 3 1 75.98 57.92 7.88 o -12 3 1 23.31 30.90 5.72 o -11 3 1 14.39 15.35 3.36 o -10 3 1 7.40 9.72 2.87 o -9 3 1 57.13 69.26 5.53 o -8 3 1 13.68 21.60 2.74 o -7 3 1 0.19 -5.36 5.36 o -6 3 1 60.35 71.36 8.33 o -5 3 1 356.10 384.88 23.41 o -4 3 1 25.67 24.40 4.86 o -3 3 1 279.96 286.05 8.32 o -2 3 1 1183.19 1424.66 44.87 o -1 3 1 392.93 361.34 13.35 o 0 3 1 271.11 245.85 8.82 o 1 3 1 420.63 480.04 19.66 o 2 3 1 4440.16 5141.84 125.33 o 3 3 1 19.80 17.72 1.85 o 4 3 1 473.89 492.42 13.72 o 5 3 1 537.76 583.64 30.57 o 6 3 1 178.72 232.18 13.43 o 7 3 1 222.69 248.29 8.37 o 8 3 1 1.31 0.32 2.62 o 9 3 1 116.66 121.87 6.38 o 10 3 1 22.83 15.59 5.61 o 11 3 1 2.25 8.17 4.13 o 12 3 1 77.94 86.77 14.20 o 13 3 1 75.31 72.41 7.66 o 14 3 1 21.24 14.45 6.79 o -13 4 1 102.29 105.66 9.89 o -12 4 1 65.82 51.74 9.54 o -11 4 1 0.17 0.46 4.04 o -10 4 1 87.68 87.66 6.94 o -9 4 1 121.50 100.69 6.54 o -8 4 1 35.17 36.50 3.99 o -7 4 1 58.60 47.95 5.63 o -6 4 1 186.37 196.59 6.95 o -5 4 1 504.61 501.62 30.97 o -4 4 1 3.11 3.74 4.54 o -3 4 1 0.04 -0.55 2.93 o -2 4 1 615.01 733.91 31.69 o -1 4 1 222.45 240.41 11.68 o 0 4 1 405.24 422.83 14.42 o 1 4 1 23.84 18.44 2.93 o 2 4 1 0.23 -0.78 1.41 o 3 4 1 51.31 60.40 6.84 o 4 4 1 75.91 74.20 3.79 o 5 4 1 270.04 271.65 18.50 o 6 4 1 168.56 179.79 7.14 o 7 4 1 1.16 0.20 2.93 o 8 4 1 14.21 20.89 4.35 o 9 4 1 136.91 115.72 6.70 o 10 4 1 3.71 1.25 4.83 o 11 4 1 11.16 3.48 4.17 o 12 4 1 0.97 4.26 4.13 o 13 4 1 24.50 22.39 6.29 o -11 5 1 0.21 -0.34 4.43 o -10 5 1 26.57 27.46 7.18 o -9 5 1 6.56 15.71 11.30 o -8 5 1 10.04 8.63 2.79 o -7 5 1 2.81 4.09 2.34 o -6 5 1 29.43 70.73 26.34 o -5 5 1 9.00 7.83 7.34 o -4 5 1 4.28 1.89 3.82 o -3 5 1 9.51 3.42 4.41 o -2 5 1 44.50 43.14 3.73 o -1 5 1 0.37 2.69 6.84 o 0 5 1 6.54 5.68 3.21 o 1 5 1 0.60 0.54 1.70 o 2 5 1 293.97 244.95 7.75 o 3 5 1 4.40 4.33 2.22 o 4 5 1 31.36 28.20 3.06 o 5 5 1 49.10 47.06 4.53 o 6 5 1 283.05 287.18 12.99 o 7 5 1 42.12 38.09 7.34 o 8 5 1 79.95 91.42 5.70 o 9 5 1 1.72 0.89 4.90 o 10 5 1 136.55 132.76 11.98 o 11 5 1 18.91 15.38 6.11 o -9 6 1 6.49 4.54 8.66 o -8 6 1 0.76 2.87 7.38 o -7 6 1 141.82 155.28 9.85 o -6 6 1 12.13 20.71 4.49 o -5 6 1 20.75 31.16 5.71 o -4 6 1 0.58 -3.24 4.24 o -3 6 1 44.11 35.82 13.91 o -2 6 1 238.28 231.76 13.34 o -1 6 1 27.53 23.53 6.06 o 0 6 1 40.08 24.95 2.89 o 1 6 1 3.00 5.87 4.86 o 2 6 1 174.92 161.69 6.82 o 3 6 1 51.46 49.41 3.56 o 4 6 1 63.20 61.84 4.84 o 5 6 1 36.98 24.06 4.30 o 6 6 1 0.02 -1.71 4.49 o 7 6 1 25.41 39.78 6.76 o 8 6 1 46.17 55.55 11.30 o 9 6 1 78.23 74.24 12.29 o -6 7 1 63.39 40.65 24.87 o -5 7 1 34.79 25.70 7.75 o -4 7 1 18.05 21.42 6.60 o -3 7 1 18.86 17.00 5.81 o -2 7 1 69.30 40.54 5.52 o -1 7 1 40.05 31.64 10.60 o 0 7 1 32.84 23.84 4.88 o 1 7 1 39.07 36.88 3.65 o 2 7 1 16.47 19.30 7.38 o 3 7 1 1.66 -0.69 4.29 o 4 7 1 24.56 21.98 7.59 o 5 7 1 0.20 3.86 6.96 o 6 7 1 0.57 -2.55 8.90 o -15 0 2 138.69 136.55 17.56 o -14 0 2 989.35 1030.65 81.53 o -13 0 2 1284.29 1287.36 81.58 o -12 0 2 353.79 372.77 30.25 o -11 0 2 62.97 67.35 9.77 o -10 0 2 92.01 81.74 8.24 o 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190.97 6.32 o -5 1 2 1522.71 1432.62 37.03 o -4 1 2 533.46 631.94 21.68 o -3 1 2 3122.95 3080.94 81.04 o -2 1 2 8349.45 7641.12 189.67 o -1 1 2 778.17 698.62 17.46 o 0 1 2 20189.24 18449.38 513.51 o 1 1 2 1252.90 1271.97 45.30 o 2 1 2 205.60 167.89 5.52 o 3 1 2 21.20 28.18 1.46 o 4 1 2 350.86 298.53 13.73 o 5 1 2 4410.28 4407.98 131.86 o 6 1 2 3065.69 3137.11 75.71 o 7 1 2 8415.19 8806.98 253.46 o 8 1 2 18.98 30.88 4.91 o 9 1 2 41.69 34.58 7.79 o 10 1 2 1332.66 1552.69 58.36 o 11 1 2 83.45 66.87 12.04 o 12 1 2 254.08 264.74 12.61 o 13 1 2 864.14 940.62 46.23 o 14 1 2 2.47 3.75 5.29 o -15 2 2 25.72 23.01 15.67 o -14 2 2 669.95 702.51 33.47 o -13 2 2 556.30 552.61 29.05 o -12 2 2 797.78 833.33 34.11 o -11 2 2 976.32 1012.03 56.68 o -10 2 2 47.89 49.78 5.24 o -9 2 2 184.84 150.94 6.76 o -8 2 2 984.11 889.60 33.34 o -7 2 2 1941.90 1870.41 47.74 o -6 2 2 2139.48 2070.61 71.17 o -5 2 2 12.85 17.38 2.70 o -4 2 2 22.38 23.38 3.35 o -3 2 2 199.96 203.57 7.94 o -2 2 2 916.63 830.62 20.97 o -1 2 2 2213.63 2034.02 63.59 o 0 2 2 559.00 513.84 17.68 o 1 2 2 366.59 309.81 8.57 o 2 2 2 1806.84 1821.02 61.93 o 3 2 2 370.87 389.81 11.00 o 4 2 2 1451.01 1318.32 40.20 o 5 2 2 753.21 701.15 27.86 o 6 2 2 813.10 791.33 20.88 o 7 2 2 2697.57 2575.12 149.56 o 8 2 2 65.37 71.28 5.39 o 9 2 2 233.87 199.31 7.18 o 10 2 2 822.83 875.88 28.43 o 11 2 2 1317.83 1347.46 52.09 o 13 2 2 152.77 145.86 9.40 o 14 2 2 201.94 218.24 13.05 o -14 3 2 223.60 209.33 18.62 o -13 3 2 23.25 20.76 6.33 o -12 3 2 1855.59 1967.74 90.99 o -11 3 2 289.97 271.98 12.50 o -10 3 2 0.47 -4.91 5.40 o -9 3 2 349.66 356.18 13.46 o -8 3 2 1580.61 1571.48 62.97 o -7 3 2 1856.81 1998.05 59.18 o -6 3 2 41.07 48.67 7.58 o -5 3 2 670.34 603.47 21.61 o -4 3 2 732.97 683.63 24.28 o -3 3 2 1255.97 1210.93 34.41 o -2 3 2 454.98 424.18 24.18 o -1 3 2 27.96 40.61 2.99 o 0 3 2 5002.06 4815.65 115.65 o 1 3 2 2739.75 2695.02 89.30 o 2 3 2 1.48 1.55 2.68 o 3 3 2 256.45 228.79 5.83 o 4 3 2 377.99 436.78 17.66 o 5 3 2 953.08 954.16 27.24 o 6 3 2 2146.80 1997.90 70.55 o 7 3 2 478.95 465.92 17.59 o 8 3 2 2209.05 2351.93 72.67 o 9 3 2 6.49 3.30 2.81 o 10 3 2 12.48 12.24 4.47 o 11 3 2 757.01 750.32 23.64 o 12 3 2 463.38 473.86 17.81 o 13 3 2 1523.39 1660.56 69.10 o 14 3 2 217.67 167.70 22.90 o -13 4 2 146.84 116.57 15.43 o -12 4 2 16.61 21.98 13.96 o -11 4 2 668.36 727.90 24.59 o -10 4 2 79.50 65.63 5.11 o -9 4 2 18.13 18.12 3.44 o -8 4 2 475.23 458.17 28.86 o -7 4 2 422.52 426.49 18.05 o -6 4 2 1717.52 1760.52 88.06 o -5 4 2 95.51 98.74 7.13 o -4 4 2 741.25 796.08 27.12 o -3 4 2 8.82 6.15 2.57 o -2 4 2 26.98 21.68 3.06 o -1 4 2 2195.75 2314.90 54.45 o 0 4 2 7.33 4.19 2.58 o 1 4 2 1149.51 1105.83 29.38 o 2 4 2 616.52 590.62 16.64 o 3 4 2 4.40 3.97 1.76 o 4 4 2 71.43 40.29 5.04 o 5 4 2 162.58 133.05 8.08 o 6 4 2 625.59 631.73 23.73 o 7 4 2 1958.96 1943.11 64.69 o 8 4 2 112.61 110.04 5.79 o 9 4 2 166.89 166.57 8.36 o 10 4 2 119.99 115.43 9.75 o 11 4 2 689.86 674.96 29.02 o 12 4 2 440.79 447.91 21.53 o 13 4 2 25.07 15.12 9.52 o 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