#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221187.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_2221187_Fobs loop_ _publ_author_name 'Rahmani, Hossein' 'Pirelahi, Hooshang' 'Ng, Seik Weng' _publ_section_title ; 4-Methyl-2,4,6-triphenyl-4H-thiopyran ; _journal_coeditor_code SJ2578 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o603 _journal_volume 65 _journal_year 2009 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.987 _cell_angle_gamma 90.000 _cell_length_a 9.8737 _cell_length_b 22.5282 _cell_length_c 9.2288 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file sj2578Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 189.28 _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' 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 2 -11 394.79 390.74 42.43 o 2 4 -11 50.94 15.18 16.12 o 3 5 -11 14.98 15.10 16.06 o 2 6 -11 62.70 59.60 22.58 o 8 6 -11 228.98 252.65 22.87 o 3 7 -11 58.41 52.58 22.57 o 4 8 -11 324.47 313.44 38.37 o 8 8 -11 769.41 804.07 39.73 o 3 9 -11 56.36 32.45 18.45 o 4 10 -11 204.72 208.18 33.64 o 7 11 -11 547.80 590.85 35.72 o 0 0 -10 47.33 28.22 16.48 o 1 1 -10 367.76 376.87 43.65 o 11 1 -10 444.35 545.13 33.96 o 0 2 -10 62.55 74.27 15.85 o 2 2 -10 45.50 28.20 15.13 o 1 3 -10 8.58 15.54 14.09 o 3 3 -10 197.22 182.07 28.19 o 11 3 -10 124.80 141.48 19.92 o 0 4 -10 199.85 142.55 28.51 o 2 4 -10 643.91 670.50 50.21 o 8 4 -10 763.96 808.25 35.83 o 10 4 -10 418.83 423.48 29.43 o 1 5 -10 379.30 393.79 40.75 o 3 5 -10 456.18 455.68 41.43 o 11 5 -10 364.98 415.22 30.89 o 0 6 -10 153.62 153.35 29.79 o 2 6 -10 218.93 197.84 30.46 o 4 6 -10 142.34 163.94 27.46 o 8 6 -10 52.73 65.91 12.74 o 10 6 -10 321.20 346.41 26.72 o 1 7 -10 10.63 3.34 13.03 o 3 7 -10 125.79 161.25 28.06 o 9 7 -10 241.01 219.93 15.05 o 0 8 -10 126.70 109.51 27.46 o 2 8 -10 115.93 130.00 26.41 o 4 8 -10 377.60 415.00 40.94 o 8 8 -10 298.59 321.02 23.97 o 10 8 -10 163.10 184.86 22.15 o 1 9 -10 181.08 145.14 29.31 o 7 9 -10 84.58 114.20 16.79 o 9 9 -10 472.10 507.44 23.08 o 2 10 -10 278.97 217.11 32.96 o 4 10 -10 475.19 466.78 42.41 o 8 10 -10 220.76 237.67 25.01 o 10 10 -10 154.03 173.33 14.64 o 1 11 -10 425.46 478.91 31.68 o 3 11 -10 53.69 59.20 13.67 o 5 11 -10 118.15 74.44 21.66 o 7 11 -10 63.56 67.88 14.78 o 9 11 -10 10.54 27.81 14.38 o 2 12 -10 196.55 174.41 20.69 o 4 12 -10 301.48 267.59 34.79 o 6 12 -10 193.57 201.29 21.84 o 8 12 -10 327.35 321.15 37.96 o 3 13 -10 115.39 122.85 26.69 o 5 13 -10 139.43 149.40 28.27 o 7 13 -10 255.50 286.50 24.72 o 4 14 -10 343.95 430.34 43.41 o 6 14 -10 222.16 235.18 23.98 o 8 14 -10 26.02 34.30 9.08 o 3 15 -10 223.60 187.39 32.75 o 5 15 -10 173.90 207.24 18.75 o 7 15 -10 158.42 195.27 16.00 o 6 16 -10 24.41 16.63 11.26 o -1 1 -9 371.64 373.62 77.14 o 1 1 -9 100.46 104.43 15.79 o 9 1 -9 53.80 68.04 9.06 o 11 1 -9 198.13 221.21 16.26 o -2 2 -9 59.51 65.94 14.64 o 0 2 -9 52.51 62.43 13.39 o 2 2 -9 1098.89 1116.08 60.44 o 8 2 -9 760.57 829.28 24.33 o 10 2 -9 346.84 355.88 23.58 o 12 2 -9 196.79 229.12 17.58 o -1 3 -9 265.85 300.30 24.50 o 1 3 -9 1011.34 1043.78 59.17 o 3 3 -9 253.73 233.52 28.66 o 7 3 -9 93.74 100.51 13.13 o 9 3 -9 473.51 500.14 20.34 o 11 3 -9 4.06 4.52 6.70 o -2 4 -9 163.33 189.86 21.41 o 0 4 -9 391.35 404.79 39.51 o 2 4 -9 414.39 334.23 34.48 o 8 4 -9 87.65 75.59 8.57 o 10 4 -9 289.26 310.45 17.33 o -1 5 -9 709.59 743.56 36.73 o 1 5 -9 184.19 242.01 30.99 o 3 5 -9 308.39 242.49 29.81 o 7 5 -9 309.71 306.28 20.96 o 9 5 -9 72.46 81.60 9.48 o 11 5 -9 64.74 81.80 17.05 o -2 6 -9 393.76 436.32 43.90 o 0 6 -9 317.71 277.97 34.34 o 2 6 -9 37.30 16.14 12.42 o 4 6 -9 456.61 374.23 36.37 o 6 6 -9 265.26 288.31 19.61 o 8 6 -9 158.85 194.73 12.80 o 10 6 -9 203.63 164.13 20.22 o -1 7 -9 177.65 171.42 29.61 o 1 7 -9 766.50 769.80 51.69 o 3 7 -9 414.66 408.39 36.65 o 7 7 -9 1052.94 1097.28 30.01 o 9 7 -9 739.55 775.30 27.18 o 11 7 -9 17.03 -4.24 8.67 o -2 8 -9 144.21 155.65 21.72 o 0 8 -9 1407.89 1568.74 79.51 o 2 8 -9 374.16 356.41 36.69 o 4 8 -9 728.47 749.76 49.81 o 6 8 -9 194.03 202.86 17.61 o 8 8 -9 342.55 355.93 17.50 o 10 8 -9 397.75 396.44 29.27 o -1 9 -9 232.42 295.82 25.87 o 1 9 -9 57.93 56.52 19.71 o 3 9 -9 80.59 99.07 22.47 o 5 9 -9 15.86 17.49 8.16 o 7 9 -9 28.60 32.98 7.40 o 9 9 -9 129.20 126.79 11.99 o 11 9 -9 185.49 252.52 26.34 o 0 10 -9 24.21 5.68 8.72 o 2 10 -9 130.20 140.06 25.19 o 4 10 -9 4.29 2.66 11.00 o 6 10 -9 167.89 160.89 12.31 o 8 10 -9 97.82 113.40 11.48 o 10 10 -9 251.56 272.15 19.87 o -1 11 -9 589.84 544.65 38.99 o 1 11 -9 147.58 131.69 18.41 o 3 11 -9 26.28 38.91 10.29 o 5 11 -9 24.03 14.25 7.29 o 7 11 -9 622.80 608.55 27.95 o 9 11 -9 274.26 294.21 24.65 o 0 12 -9 801.31 827.93 40.25 o 2 12 -9 127.85 165.51 20.02 o 4 12 -9 423.08 435.04 38.83 o 6 12 -9 319.54 358.35 17.91 o 8 12 -9 93.03 108.93 11.77 o 10 12 -9 328.66 329.35 21.97 o 1 13 -9 432.98 494.82 29.94 o 3 13 -9 104.83 83.53 14.05 o 5 13 -9 1068.49 1051.15 35.61 o 7 13 -9 90.90 98.07 11.94 o 9 13 -9 289.95 311.87 18.30 o 0 14 -9 70.26 69.97 18.49 o 2 14 -9 5.70 13.91 9.71 o 4 14 -9 12.69 12.41 7.10 o 6 14 -9 50.50 54.08 9.37 o 8 14 -9 119.31 124.89 12.93 o 1 15 -9 12.60 15.01 9.98 o 3 15 -9 77.75 19.97 15.16 o 5 15 -9 119.38 113.12 10.86 o 7 15 -9 284.44 325.26 19.41 o 9 15 -9 77.99 85.65 15.08 o 2 16 -9 249.09 295.37 36.64 o 4 16 -9 238.64 247.74 14.58 o 6 16 -9 329.01 393.14 29.03 o 8 16 -9 477.00 498.11 23.33 o 3 17 -9 95.02 106.30 13.99 o 5 17 -9 823.50 886.69 27.13 o 7 17 -9 130.82 106.71 17.89 o 2 18 -9 48.73 32.78 19.04 o 4 18 -9 94.95 111.10 17.80 o 6 18 -9 65.04 79.48 15.56 o 5 19 -9 47.14 91.65 12.34 o -4 0 -8 157.13 193.09 30.50 o -2 0 -8 45.86 49.28 17.34 o 0 0 -8 1588.37 1524.03 69.98 o 2 0 -8 260.03 256.41 28.12 o 6 0 -8 29.90 31.91 7.71 o 8 0 -8 898.81 900.40 36.92 o 10 0 -8 20.00 14.61 9.09 o 12 0 -8 1095.73 1151.87 53.12 o -3 1 -8 845.72 813.12 54.31 o -1 1 -8 275.65 314.53 22.95 o 1 1 -8 447.70 416.67 24.33 o 5 1 -8 168.13 143.14 11.80 o 7 1 -8 417.53 406.66 15.69 o 9 1 -8 380.82 390.71 17.63 o 11 1 -8 415.29 388.46 27.72 o -4 2 -8 24.82 33.66 12.80 o -2 2 -8 175.85 162.55 18.40 o 0 2 -8 150.13 146.79 16.44 o 2 2 -8 349.91 382.85 32.96 o 6 2 -8 533.98 554.72 43.16 o 8 2 -8 178.47 161.34 8.80 o 10 2 -8 29.32 22.79 7.13 o 12 2 -8 59.99 34.82 10.07 o -3 3 -8 357.99 336.63 25.47 o -1 3 -8 151.90 158.26 17.49 o 1 3 -8 105.63 121.80 15.09 o 3 3 -8 79.14 88.14 18.68 o 5 3 -8 491.60 546.02 23.82 o 7 3 -8 674.61 682.63 16.99 o 9 3 -8 217.04 211.07 13.84 o 11 3 -8 322.00 339.50 19.02 o -4 4 -8 350.55 337.16 29.24 o -2 4 -8 127.06 143.20 17.59 o 0 4 -8 217.12 209.48 19.02 o 2 4 -8 477.40 395.98 33.47 o 4 4 -8 102.23 108.57 10.78 o 6 4 -8 1164.57 1133.19 40.41 o 8 4 -8 1295.35 1266.49 26.71 o 10 4 -8 153.19 159.71 22.36 o 12 4 -8 181.03 144.10 20.90 o -3 5 -8 267.85 274.45 24.74 o -1 5 -8 32.01 46.91 11.74 o 1 5 -8 594.50 507.34 38.92 o 3 5 -8 1727.56 1580.40 70.20 o 5 5 -8 511.35 546.62 24.76 o 7 5 -8 205.30 201.47 11.77 o 9 5 -8 465.43 449.15 18.04 o 11 5 -8 573.51 579.71 35.94 o -2 6 -8 761.20 753.75 35.66 o 0 6 -8 366.98 337.70 34.15 o 2 6 -8 77.41 54.63 16.45 o 4 6 -8 145.47 151.77 14.57 o 6 6 -8 846.28 850.43 34.83 o 8 6 -8 32.50 35.06 7.42 o 10 6 -8 327.11 332.29 25.85 o 12 6 -8 105.29 81.88 17.45 o -3 7 -8 176.58 177.92 31.03 o -1 7 -8 127.21 118.28 23.82 o 3 7 -8 49.49 60.95 12.98 o 5 7 -8 84.75 93.13 11.68 o 7 7 -8 112.50 95.95 9.28 o 9 7 -8 124.17 118.48 10.64 o 11 7 -8 84.03 66.24 15.58 o -2 8 -8 122.79 92.40 19.55 o 0 8 -8 119.26 88.83 20.72 o 2 8 -8 914.10 892.21 51.72 o 4 8 -8 256.54 203.00 27.94 o 6 8 -8 242.79 236.49 13.07 o 8 8 -8 92.09 83.27 9.45 o 10 8 -8 248.13 251.24 15.14 o -3 9 -8 2.74 -1.30 8.05 o -1 9 -8 607.06 604.73 34.70 o 1 9 -8 258.58 187.63 26.82 o 3 9 -8 457.76 401.22 18.74 o 5 9 -8 199.21 208.38 17.40 o 7 9 -8 1133.09 1183.52 31.69 o 9 9 -8 89.89 97.97 10.50 o 11 9 -8 216.59 205.54 23.74 o -2 10 -8 139.61 158.38 34.27 o 0 10 -8 11.80 8.03 11.94 o 2 10 -8 953.34 897.88 35.86 o 4 10 -8 782.30 773.36 27.16 o 6 10 -8 48.04 57.57 9.06 o 8 10 -8 1907.28 1871.26 44.28 o 10 10 -8 183.39 165.10 13.43 o -3 11 -8 156.70 181.87 31.80 o -1 11 -8 331.72 350.21 26.41 o 1 11 -8 63.14 59.62 12.69 o 3 11 -8 62.96 58.26 7.64 o 5 11 -8 311.64 335.13 18.31 o 7 11 -8 766.16 763.60 25.37 o 9 11 -8 94.18 108.61 17.90 o 11 11 -8 644.63 684.72 26.39 o -2 12 -8 30.84 25.01 11.31 o 0 12 -8 254.98 276.85 24.32 o 2 12 -8 384.41 370.37 16.55 o 4 12 -8 105.51 125.30 20.81 o 6 12 -8 235.14 235.34 24.05 o 8 12 -8 187.71 156.09 12.73 o 10 12 -8 192.75 222.35 15.86 o -1 13 -8 147.36 134.54 23.49 o 1 13 -8 29.88 32.84 15.42 o 3 13 -8 514.72 511.14 19.23 o 5 13 -8 44.62 59.03 7.71 o 7 13 -8 366.06 407.81 21.63 o 9 13 -8 283.98 297.71 16.99 o -2 14 -8 677.21 736.45 48.28 o 0 14 -8 684.14 663.49 33.88 o 2 14 -8 73.66 88.39 9.70 o 4 14 -8 196.92 246.26 31.43 o 6 14 -8 490.27 508.48 21.32 o 8 14 -8 210.20 192.81 14.66 o 10 14 -8 306.98 345.34 19.09 o -1 15 -8 212.43 200.36 22.18 o 1 15 -8 51.05 59.14 9.19 o 3 15 -8 713.94 719.67 38.69 o 5 15 -8 496.11 479.37 18.23 o 7 15 -8 384.36 371.56 19.37 o 9 15 -8 130.24 127.13 13.20 o 0 16 -8 166.54 162.03 19.62 o 2 16 -8 58.48 59.54 12.95 o 4 16 -8 193.85 205.87 29.59 o 6 16 -8 22.50 11.95 6.78 o 8 16 -8 417.61 386.11 20.18 o -1 17 -8 152.24 146.27 20.47 o 1 17 -8 140.81 196.19 14.62 o 3 17 -8 256.29 240.53 14.18 o 5 17 -8 107.39 103.10 10.20 o 7 17 -8 120.55 117.05 12.71 o 9 17 -8 49.12 60.84 10.75 o 0 18 -8 218.22 258.92 24.48 o 2 18 -8 32.42 35.13 9.66 o 4 18 -8 319.14 361.26 16.80 o 6 18 -8 987.66 969.22 32.37 o 8 18 -8 162.45 171.86 15.07 o 1 19 -8 132.26 135.26 20.57 o 3 19 -8 389.84 457.55 19.46 o 5 19 -8 818.12 872.01 30.85 o 7 19 -8 206.80 226.28 17.17 o 2 20 -8 88.23 123.10 20.23 o 4 20 -8 201.66 226.55 14.70 o 6 20 -8 46.71 48.08 10.17 o 3 21 -8 320.88 361.78 18.77 o 5 21 -8 185.27 217.68 17.02 o -5 1 -7 220.37 244.68 30.33 o -3 1 -7 70.62 95.84 20.54 o -1 1 -7 173.57 185.91 16.97 o 1 1 -7 2522.73 2466.19 61.63 o 3 1 -7 99.38 92.06 7.30 o 5 1 -7 686.24 646.82 17.46 o 7 1 -7 1744.14 1794.66 25.39 o 9 1 -7 363.50 329.91 24.46 o 11 1 -7 125.77 124.17 12.68 o -4 2 -7 363.05 402.57 29.61 o -2 2 -7 334.98 332.15 22.05 o 0 2 -7 277.05 277.42 19.30 o 2 2 -7 2194.23 2090.91 77.19 o 4 2 -7 1075.80 1078.77 22.39 o 6 2 -7 1284.78 1268.12 28.79 o 8 2 -7 151.51 130.46 7.73 o 10 2 -7 301.62 312.45 17.21 o 12 2 -7 40.91 45.51 10.08 o -5 3 -7 455.96 464.07 30.05 o -3 3 -7 287.60 289.31 21.85 o -1 3 -7 555.77 545.63 26.85 o 1 3 -7 4671.08 4583.50 94.84 o 3 3 -7 321.55 330.19 15.56 o 5 3 -7 175.04 181.00 15.01 o 7 3 -7 1228.67 1273.49 24.39 o 9 3 -7 0.43 3.38 3.30 o 11 3 -7 100.03 94.16 11.67 o -4 4 -7 52.46 61.48 13.98 o -2 4 -7 688.33 605.25 29.29 o 0 4 -7 427.91 468.87 24.10 o 2 4 -7 1767.06 1728.59 44.77 o 4 4 -7 31.40 37.80 7.16 o 6 4 -7 1088.81 1057.14 26.18 o 8 4 -7 288.77 282.80 10.91 o 10 4 -7 89.68 95.15 11.13 o 12 4 -7 20.45 50.17 15.08 o -5 5 -7 3.76 2.23 11.74 o -3 5 -7 749.38 787.45 34.46 o -1 5 -7 356.08 343.58 21.83 o 1 5 -7 181.10 169.13 22.71 o 3 5 -7 207.58 196.45 11.42 o 5 5 -7 566.62 517.89 24.43 o 7 5 -7 227.88 238.96 9.97 o 9 5 -7 290.88 275.00 11.54 o 11 5 -7 42.76 44.22 13.64 o -4 6 -7 323.48 306.21 25.70 o -2 6 -7 170.75 223.95 19.00 o 0 6 -7 1312.08 1265.37 60.70 o 2 6 -7 1611.00 1595.38 37.89 o 4 6 -7 272.20 269.89 14.12 o 6 6 -7 2078.81 1997.00 41.24 o 8 6 -7 75.22 83.01 8.65 o 10 6 -7 116.73 106.93 16.41 o 12 6 -7 138.42 171.26 22.46 o -5 7 -7 252.99 261.33 25.48 o -3 7 -7 8.91 12.98 8.45 o -1 7 -7 34.48 24.97 13.59 o 1 7 -7 979.43 958.41 49.49 o 3 7 -7 1358.20 1356.90 34.36 o 5 7 -7 1461.45 1425.77 46.58 o 7 7 -7 137.46 136.58 16.77 o 9 7 -7 1013.82 1019.66 37.15 o 11 7 -7 368.48 331.24 27.53 o -4 8 -7 148.17 163.61 20.46 o -2 8 -7 211.04 184.06 18.98 o 0 8 -7 287.23 296.81 29.86 o 2 8 -7 1221.61 1237.36 57.16 o 4 8 -7 1093.18 1055.11 30.38 o 6 8 -7 588.32 590.03 19.93 o 8 8 -7 346.52 354.95 18.95 o 10 8 -7 372.11 374.22 17.69 o 12 8 -7 295.96 365.16 31.20 o -3 9 -7 19.98 29.45 11.96 o -1 9 -7 570.71 488.27 26.75 o 1 9 -7 53.73 37.45 8.08 o 3 9 -7 686.06 710.91 24.19 o 5 9 -7 134.65 127.53 13.86 o 7 9 -7 286.69 288.63 14.26 o 9 9 -7 241.78 231.04 13.87 o 11 9 -7 163.81 185.01 22.55 o -4 10 -7 175.01 149.67 20.51 o -2 10 -7 608.64 581.19 32.31 o 0 10 -7 87.85 61.79 10.73 o 2 10 -7 291.22 244.02 20.34 o 4 10 -7 211.70 219.38 14.11 o 6 10 -7 78.73 61.62 8.00 o 8 10 -7 158.28 162.55 11.91 o 10 10 -7 59.34 68.15 9.68 o -3 11 -7 244.53 197.86 21.57 o -1 11 -7 167.96 190.95 18.91 o 1 11 -7 1439.46 1361.21 31.87 o 3 11 -7 610.84 610.86 19.23 o 5 11 -7 184.96 194.71 10.83 o 7 11 -7 266.09 260.21 14.26 o 9 11 -7 486.10 458.67 24.89 o 11 11 -7 103.11 106.11 25.33 o -4 12 -7 84.26 110.90 18.53 o -2 12 -7 233.22 209.04 20.94 o 0 12 -7 372.19 353.09 15.89 o 2 12 -7 542.91 534.89 18.54 o 4 12 -7 676.04 667.24 24.94 o 6 12 -7 1359.19 1317.74 63.23 o 8 12 -7 14.37 6.21 5.33 o 10 12 -7 374.37 386.66 19.12 o -3 13 -7 163.39 181.94 25.62 o -1 13 -7 179.65 180.32 13.08 o 1 13 -7 75.53 66.64 9.43 o 3 13 -7 1266.47 1205.22 29.34 o 5 13 -7 1040.94 1042.79 25.68 o 7 13 -7 80.97 65.43 9.04 o 9 13 -7 480.32 440.98 31.38 o 11 13 -7 289.30 319.72 18.54 o -2 14 -7 29.11 7.22 13.47 o 0 14 -7 63.24 65.32 8.85 o 2 14 -7 10.70 13.78 7.39 o 4 14 -7 226.42 216.34 11.87 o 6 14 -7 808.57 798.26 26.21 o 8 14 -7 264.21 280.28 15.88 o 10 14 -7 43.14 38.67 8.91 o -3 15 -7 13.79 8.42 9.91 o -1 15 -7 1.58 8.59 5.63 o 1 15 -7 446.82 429.14 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