#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:05:34 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180958 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/38/2203814.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_2203814_Fobs loop_ _publ_author_name 'Davies, Sian C.' 'Smith, Matt C.' 'Evans, David J.' _publ_section_title ; 1,2-Bis(diphenylthioarsinoyl)ethane ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m771 _journal_page_last m772 _journal_volume 60 _journal_year 2004 _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 107.213 _cell_angle_gamma 90.000 _cell_length_a 15.9757 _cell_length_b 9.1684 _cell_length_c 17.6348 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.7115 _cod_data_source_file tk6162Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Matt23 June 2002' _shelx_refln_list_code 4 _shelx_f_calc_maximum 488.13 _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 2 0 0 1841.27 1942.82 51.92 o 4 0 0 238275.31 236998.72 5068.28 o 6 0 0 7117.97 7816.65 184.70 o 8 0 0 56417.05 56156.92 1258.82 o 10 0 0 213.42 186.11 56.96 o 12 0 0 8845.64 8395.70 229.85 o 14 0 0 16.08 24.08 30.46 o 16 0 0 1973.85 2290.14 145.18 o 18 0 0 587.39 800.06 201.03 o 20 0 0 145.34 150.67 176.64 o 1 1 0 21518.72 22764.71 1250.83 o 3 1 0 5003.38 4931.89 123.24 o 5 1 0 13676.34 14290.46 289.78 o 7 1 0 11824.53 11274.79 188.71 o 9 1 0 3289.54 3360.20 180.40 o 11 1 0 10646.71 10670.29 232.06 o 13 1 0 2313.13 2313.08 162.94 o 15 1 0 3185.99 3166.55 330.92 o 17 1 0 414.10 245.74 179.21 o 19 1 0 791.96 840.01 164.15 o 21 1 0 15.68 116.59 135.51 o 0 2 0 2025.69 2010.94 84.97 o 2 2 0 1418.70 1515.85 63.78 o 4 2 0 1187.59 1246.55 51.69 o 6 2 0 702.77 570.69 58.52 o 8 2 0 4086.79 4225.15 121.47 o 10 2 0 6014.23 6142.02 198.64 o 12 2 0 1909.88 2022.63 109.00 o 14 2 0 324.40 122.56 93.84 o 16 2 0 980.85 1280.81 273.66 o 18 2 0 83.69 245.69 208.94 o 20 2 0 216.46 100.89 103.46 o 1 3 0 5100.29 4956.81 285.45 o 3 3 0 221.71 201.76 73.21 o 5 3 0 1494.96 1455.59 61.52 o 7 3 0 279.38 183.75 138.48 o 9 3 0 226.65 128.50 61.69 o 11 3 0 336.17 416.97 210.73 o 13 3 0 672.72 552.78 102.96 o 15 3 0 1.07 98.20 115.23 o 17 3 0 6.10 71.90 80.99 o 19 3 0 30.79 75.27 91.34 o 0 4 0 1428.43 1430.27 87.59 o 2 4 0 112.90 103.31 45.62 o 4 4 0 4588.28 4540.14 319.03 o 6 4 0 996.84 922.08 295.12 o 8 4 0 5106.22 5053.14 147.45 o 10 4 0 575.15 790.84 82.60 o 12 4 0 2711.37 2774.14 138.00 o 14 4 0 281.49 337.72 116.76 o 16 4 0 1302.50 1453.12 148.96 o 18 4 0 178.15 497.26 163.32 o 20 4 0 232.82 203.93 225.59 o 1 5 0 21307.24 20172.30 719.72 o 3 5 0 22606.88 22864.12 1366.82 o 5 5 0 9302.03 9170.92 708.94 o 7 5 0 6912.79 6970.47 196.57 o 9 5 0 6506.65 6331.46 222.34 o 11 5 0 4581.07 4471.29 327.69 o 13 5 0 1016.09 933.24 127.42 o 15 5 0 1355.48 1362.18 146.51 o 17 5 0 326.41 96.28 96.41 o 19 5 0 704.35 392.94 282.09 o 0 6 0 21947.29 19576.57 658.43 o 2 6 0 202.52 174.02 62.88 o 4 6 0 15996.85 15858.96 739.77 o 6 6 0 311.75 385.43 101.27 o 8 6 0 9114.74 8924.82 249.50 o 10 6 0 131.37 137.62 95.17 o 12 6 0 2397.32 2367.07 215.09 o 14 6 0 165.62 102.50 100.36 o 16 6 0 884.07 814.90 290.18 o 18 6 0 241.76 231.31 179.41 o 1 7 0 2787.68 2377.47 114.52 o 3 7 0 6421.77 6482.36 347.69 o 5 7 0 378.62 196.49 92.23 o 7 7 0 6518.29 6642.17 212.49 o 9 7 0 223.83 195.41 145.63 o 11 7 0 4914.83 5024.57 202.97 o 13 7 0 47.29 163.37 171.23 o 15 7 0 975.07 1170.42 168.03 o 17 7 0 90.99 332.48 183.32 o 0 8 0 2251.39 2283.28 183.80 o 2 8 0 0.78 112.58 120.99 o 4 8 0 1640.44 1552.70 219.12 o 6 8 0 74.39 191.58 144.57 o 8 8 0 608.28 608.17 277.94 o 10 8 0 3.41 121.88 100.14 o 12 8 0 699.10 691.78 149.21 o 14 8 0 6.30 123.87 141.63 o 16 8 0 177.40 90.61 98.40 o 1 9 0 103.72 140.29 98.70 o 3 9 0 240.90 248.79 167.32 o 5 9 0 251.15 274.03 130.14 o 7 9 0 591.76 514.03 200.45 o 9 9 0 52.31 150.22 174.10 o 11 9 0 252.94 214.33 163.44 o 13 9 0 0.18 104.92 128.43 o 15 9 0 154.01 415.11 195.74 o 0 10 0 2042.67 2098.33 227.88 o 2 10 0 128.18 71.12 73.66 o 4 10 0 1028.12 951.76 147.12 o 6 10 0 0.38 33.81 43.05 o 8 10 0 1084.58 953.20 164.35 o 10 10 0 29.88 69.18 81.92 o 12 10 0 221.10 130.74 164.98 o 1 11 0 1034.77 790.33 277.84 o 3 11 0 751.95 276.93 164.68 o 5 11 0 1253.62 1147.98 213.07 o 7 11 0 467.52 733.17 185.56 o 9 11 0 520.85 310.84 187.68 o 11 11 0 205.85 114.29 118.73 o 0 12 0 1170.84 1042.25 289.53 o 2 12 0 63.85 43.88 55.70 o 4 12 0 735.79 393.01 271.26 o 6 12 0 24.32 63.71 79.91 o -21 1 1 30.08 118.22 129.91 o -19 1 1 241.07 323.53 208.71 o -17 1 1 318.53 221.76 160.42 o -15 1 1 16.45 132.15 112.40 o -13 1 1 125.86 127.92 59.98 o -11 1 1 16.97 29.02 33.56 o -9 1 1 336.61 293.58 80.64 o -7 1 1 215.49 182.26 76.48 o -5 1 1 2223.22 2099.41 54.19 o -3 1 1 299.91 299.40 22.75 o -1 1 1 10128.16 10778.34 286.28 o 1 1 1 446.08 496.78 73.61 o 3 1 1 1402.83 1119.03 50.94 o 5 1 1 13659.98 14249.71 298.85 o 7 1 1 5776.88 5685.87 154.25 o 9 1 1 3767.47 3668.21 143.97 o 11 1 1 3522.35 3537.27 104.60 o 13 1 1 211.20 138.58 111.90 o 15 1 1 495.86 143.42 125.10 o 17 1 1 2.05 252.90 163.85 o 19 1 1 117.45 280.78 197.00 o 21 1 1 16.96 49.90 65.78 o -20 2 1 432.32 309.10 221.53 o -18 2 1 25.32 102.63 106.86 o -16 2 1 3030.01 3220.36 239.29 o -14 2 1 584.78 568.12 151.83 o -12 2 1 11379.15 11121.04 287.79 o -10 2 1 1077.78 1085.23 70.71 o -8 2 1 25953.24 24773.96 575.30 o -6 2 1 5454.12 5899.47 146.92 o -4 2 1 29984.71 29685.93 671.10 o -2 2 1 170.23 162.43 109.78 o 0 2 1 65294.45 66267.53 4034.42 o 2 2 1 1870.80 1928.59 61.74 o 4 2 1 3724.10 3976.10 136.13 o 6 2 1 3902.02 3618.81 139.94 o 8 2 1 1116.46 1183.98 64.09 o 10 2 1 7502.40 7377.61 487.10 o 12 2 1 167.84 323.43 82.05 o 14 2 1 1749.82 1894.25 184.33 o 16 2 1 349.93 275.12 174.00 o 18 2 1 1380.58 1498.11 236.70 o 20 2 1 5.14 134.55 139.51 o -21 3 1 213.16 157.95 159.29 o -19 3 1 489.54 136.61 140.82 o -17 3 1 2231.52 3010.49 243.98 o -15 3 1 1844.16 1799.88 190.83 o -13 3 1 5557.16 5921.09 278.97 o -11 3 1 11267.35 11211.61 287.28 o -9 3 1 11623.01 11007.58 267.63 o -7 3 1 10750.13 10170.24 242.67 o -5 3 1 6979.58 6640.71 408.20 o -3 3 1 13333.10 13705.69 574.92 o -1 3 1 14666.78 13822.20 321.80 o 1 3 1 1187.47 1308.80 123.51 o 3 3 1 10507.29 10157.12 428.94 o 5 3 1 2192.16 2112.69 75.12 o 7 3 1 13600.38 13279.15 315.75 o 9 3 1 3680.30 3618.96 126.03 o 11 3 1 9225.25 9255.29 251.26 o 13 3 1 507.83 260.33 140.87 o 15 3 1 2893.12 2701.99 228.36 o 17 3 1 146.66 264.06 177.15 o 19 3 1 648.06 672.79 261.66 o -20 4 1 246.70 188.76 178.78 o -18 4 1 30.51 85.20 98.35 o -16 4 1 744.73 957.08 188.28 o -14 4 1 54.59 111.98 103.97 o -12 4 1 1212.72 1416.01 154.65 o -10 4 1 8.76 93.86 99.88 o -8 4 1 4442.34 4416.68 132.83 o -6 4 1 4117.62 4036.01 117.69 o -4 4 1 9624.66 9309.50 221.76 o -2 4 1 13747.59 12705.16 377.04 o 0 4 1 21432.09 21078.97 636.16 o 2 4 1 6934.23 6985.86 485.72 o 4 4 1 7712.58 6989.84 348.12 o 6 4 1 1385.10 1112.03 132.23 o 8 4 1 7621.41 7462.00 468.56 o 10 4 1 3853.83 3900.78 194.76 o 12 4 1 1264.44 1094.50 169.82 o 14 4 1 758.86 765.37 176.92 o 16 4 1 184.97 216.50 162.26 o 18 4 1 441.25 531.87 232.92 o 20 4 1 4.64 88.72 106.06 o -19 5 1 52.42 241.28 203.19 o -17 5 1 103.51 145.33 140.72 o -15 5 1 121.15 179.59 143.59 o -13 5 1 551.32 436.17 161.63 o -11 5 1 225.54 142.94 112.98 o -9 5 1 1257.61 1290.21 93.49 o -7 5 1 165.98 188.84 72.05 o -5 5 1 3364.00 3088.61 161.98 o -3 5 1 146.02 114.52 52.40 o -1 5 1 10825.37 10189.69 242.42 o 1 5 1 355.04 362.28 118.65 o 3 5 1 7226.11 6832.47 240.76 o 5 5 1 272.85 107.64 63.28 o 7 5 1 2753.86 2752.78 173.70 o 9 5 1 10.62 115.55 98.55 o 11 5 1 642.60 547.51 157.95 o 13 5 1 44.38 79.61 86.51 o 15 5 1 50.05 57.97 70.26 o 17 5 1 12.70 95.07 107.09 o 19 5 1 14.74 72.75 90.46 o -18 6 1 27.88 50.06 65.80 o -16 6 1 20.47 59.35 73.99 o -14 6 1 21.81 103.49 102.96 o -12 6 1 271.69 155.51 127.70 o -10 6 1 186.51 154.90 120.21 o -8 6 1 2.46 69.70 64.44 o -6 6 1 1586.84 1444.91 96.21 o -4 6 1 565.10 467.53 194.35 o -2 6 1 3334.04 3226.38 108.15 o 0 6 1 1268.05 1212.14 71.67 o 2 6 1 3766.77 3759.35 123.51 o 4 6 1 2008.02 1980.71 103.18 o 6 6 1 208.78 105.88 74.59 o 8 6 1 1411.14 1505.19 299.48 o 10 6 1 5.19 48.19 57.79 o 12 6 1 17.01 50.41 61.52 o 14 6 1 0.15 53.61 66.23 o 16 6 1 0.38 48.12 62.45 o 18 6 1 1.19 88.37 104.47 o -17 7 1 152.12 178.33 169.82 o -15 7 1 176.33 306.58 201.61 o -13 7 1 398.79 160.70 143.31 o -11 7 1 115.56 143.06 121.35 o -9 7 1 2675.30 2902.06 213.50 o -7 7 1 17.36 79.00 81.75 o -5 7 1 3121.62 2980.53 167.57 o -3 7 1 72.55 64.29 63.43 o -1 7 1 6273.66 5809.79 175.69 o 1 7 1 12.30 83.26 82.55 o 3 7 1 8320.25 7924.49 913.02 o 5 7 1 25.10 87.04 89.38 o 7 7 1 4107.97 4295.53 241.76 o 9 7 1 13.54 87.74 90.11 o 11 7 1 659.45 736.12 193.87 o 13 7 1 0.36 49.30 61.90 o 15 7 1 303.17 171.55 160.57 o 17 7 1 2.91 140.52 147.85 o -16 8 1 623.73 598.00 285.92 o -14 8 1 101.45 82.15 95.17 o -12 8 1 1391.84 1470.30 221.69 o -10 8 1 80.25 46.35 57.76 o -8 8 1 3658.16 3930.96 249.70 o -6 8 1 25.60 140.62 115.07 o -4 8 1 2452.03 2558.10 183.67 o -2 8 1 168.07 173.22 124.77 o 0 8 1 1421.10 1274.31 156.67 o 2 8 1 320.65 403.90 140.57 o 4 8 1 345.18 345.45 157.77 o 6 8 1 552.63 655.96 176.21 o 8 8 1 843.24 823.61 193.80 o 10 8 1 1529.15 1664.30 215.49 o 12 8 1 247.54 143.09 138.88 o 14 8 1 887.44 791.57 263.35 o 16 8 1 248.54 131.55 142.43 o -15 9 1 151.27 111.62 127.62 o -13 9 1 424.71 562.10 258.04 o -11 9 1 526.14 612.81 231.41 o -9 9 1 1535.84 1625.21 228.01 o -7 9 1 738.07 604.77 199.92 o -5 9 1 2220.39 2293.26 217.45 o -3 9 1 642.12 706.17 175.86 o -1 9 1 2849.54 2900.12 228.51 o 1 9 1 4.81 32.37 42.02 o 3 9 1 2188.19 2310.92 216.14 o 5 9 1 8.33 62.73 73.18 o 7 9 1 2132.13 2442.47 234.43 o 9 9 1 17.45 48.04 61.64 o 11 9 1 1103.68 1057.56 247.96 o 13 9 1 77.65 184.15 175.01 o 15 9 1 401.79 278.95 228.36 o -12 10 1 278.91 101.07 116.86 o -10 10 1 157.99 247.91 191.68 o -8 10 1 660.31 972.62 225.44 o -6 10 1 863.87 799.45 223.47 o -4 10 1 1272.85 1376.41 213.15 o -2 10 1 1141.79 1212.72 208.81 o 0 10 1 2628.26 3230.69 254.54 o 2 10 1 1507.84 1750.73 225.64 o 4 10 1 1736.45 2179.24 238.06 o 6 10 1 610.06 481.64 228.59 o 8 10 1 501.04 455.66 236.98 o 10 10 1 156.96 55.77 72.30 o 12 10 1 32.76 82.10 100.54 o -11 11 1 39.40 97.82 115.02 o -9 11 1 20.12 99.68 115.07 o -7 11 1 69.55 155.53 153.67 o -5 11 1 27.91 108.85 118.53 o -3 11 1 43.75 53.81 68.12 o -1 11 1 23.72 59.20 73.28 o 1 11 1 9.98 160.19 147.85 o 3 11 1 29.67 91.75 104.09 o 5 11 1 0.01 87.01 100.44 o 7 11 1 40.80 338.80 223.70 o 9 11 1 4.77 99.73 115.50 o -8 12 1 3.03 102.66 120.72 o -6 12 1 183.25 132.76 145.46 o -4 12 1 19.73 53.13 69.70 o -2 12 1 152.51 311.62 224.20 o 0 12 1 270.48 464.78 257.51 o 2 12 1 202.01 253.96 201.99 o 4 12 1 228.40 123.21 136.36 o 6 12 1 23.36 108.27 124.04 o -20 0 2 646.41 567.69 254.94 o -18 0 2 559.13 643.59 190.30 o -16 0 2 1716.37 1701.69 188.66 o -14 0 2 1764.80 1904.38 164.15 o -12 0 2 3632.06 3705.27 184.15 o -10 0 2 3816.72 3846.01 164.17 o -8 0 2 2384.84 2310.72 108.70 o -6 0 2 64563.86 65899.98 2044.04 o -4 0 2 11897.03 12618.91 423.24 o -2 0 2 72932.49 74005.85 2246.83 o 0 0 2 1770.47 2076.66 74.62 o 2 0 2 119323.76 121174.20 3677.71 o 4 0 2 14009.22 14689.88 481.71 o 6 0 2 61859.38 61146.10 1918.59 o 8 0 2 1277.39 1374.63 91.92 o 10 0 2 31069.38 29761.25 987.51 o 12 0 2 827.26 741.31 119.43 o 14 0 2 3310.97 3709.32 220.35 o 16 0 2 107.18 143.92 125.18 o 18 0 2 1432.08 1585.91 236.15 o 20 0 2 186.74 49.22 65.09 o -21 1 2 492.43 865.53 256.83 o -19 1 2 12.99 223.22 170.97 o -17 1 2 2776.42 2759.23 238.51 o -15 1 2 0.57 87.84 87.16 o -13 1 2 7222.67 7304.86 286.18 o -11 1 2 1.95 62.55 51.62 o -9 1 2 10355.54 10739.34 255.01 o -7 1 2 6786.89 8086.65 277.79 o -5 1 2 12497.35 12273.71 288.04 o -3 1 2 19210.50 21018.41 472.97 o -1 1 2 65476.78 67348.24 1447.76 o 1 1 2 50289.20 51656.20 1119.51 o 3 1 2 7788.01 8189.08 194.78 o 5 1 2 15213.22 15049.28 355.55 o 7 1 2 16395.92 16255.43 380.77 o 9 1 2 13240.32 13105.76 537.59 o 11 1 2 6160.26 5854.36 178.46 o 13 1 2 1685.88 1794.14 166.26 o 15 1 2 1966.99 1855.30 197.43 o 17 1 2 1375.13 1417.22 211.21 o 19 1 2 117.88 52.83 67.89 o -20 2 2 12.71 112.86 122.10 o -18 2 2 605.75 622.21 208.26 o -16 2 2 160.74 36.33 47.36 o -14 2 2 3443.36 3379.06 209.79 o -12 2 2 617.88 528.49 118.78 o -10 2 2 1641.51 1739.73 114.90 o -8 2 2 4231.43 4082.41 163.14 o -6 2 2 3907.10 4105.11 155.31 o -4 2 2 9247.90 9091.34 304.77 o -2 2 2 77.54 57.84 41.19 o 0 2 2 46302.68 49149.14 1517.79 o 2 2 2 1911.07 2200.83 96.33 o 4 2 2 21.48 27.53 29.85 o 6 2 2 493.40 511.06 68.65 o 8 2 2 12.34 37.18 39.48 o 10 2 2 6635.10 6452.70 267.03 o 12 2 2 27.94 65.47 68.29 o 14 2 2 2502.71 2516.98 202.24 o 16 2 2 60.94 161.35 135.05 o 18 2 2 713.36 1177.27 223.20 o 20 2 2 31.18 120.79 131.58 o -21 3 2 0.38 127.22 137.37 o -19 3 2 9.77 68.95 82.88 o -17 3 2 92.59 58.87 71.54 o -15 3 2 83.19 88.50 90.31 o -13 3 2 0.52 79.55 80.44 o -11 3 2 4.24 54.82 57.39 o -9 3 2 266.14 85.22 68.50 o -7 3 2 2659.32 2786.51 127.87 o -5 3 2 566.22 398.50 66.93 o -3 3 2 9415.56 9244.00 314.09 o -1 3 2 1688.77 2025.10 89.78 o 1 3 2 289.68 126.84 59.48 o 3 3 2 1908.54 2442.69 110.97 o 5 3 2 51.39 59.20 51.42 o 7 3 2 73.28 14.56 19.17 o 9 3 2 113.68 126.34 90.16 o 11 3 2 475.44 495.92 131.45 o 13 3 2 349.37 90.64 90.39 o 15 3 2 103.24 141.50 127.12 o 17 3 2 18.84 104.82 112.40 o 19 3 2 27.73 217.98 185.49 o -20 4 2 109.75 101.52 117.19 o -18 4 2 563.30 304.57 206.85 o -16 4 2 312.60 428.36 188.08 o -14 4 2 2015.10 2147.60 192.54 o -12 4 2 2118.69 1991.94 174.55 o -10 4 2 8121.55 7841.92 311.14 o -8 4 2 3420.98 3323.87 155.89 o -6 4 2 5679.17 5650.13 212.29 o -4 4 2 6202.24 6039.46 217.55 o -2 4 2 3812.37 3631.43 144.98 o 0 4 2 43.99 35.29 35.07 o 2 4 2 441.63 532.93 72.22 o 4 4 2 295.59 304.04 75.25 o 6 4 2 1252.46 1199.02 100.64 o 8 4 2 746.44 682.56 116.51 o 10 4 2 2163.83 2571.17 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