#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216216.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_2216216_Fobs loop_ _publ_author_name 'Tutughamiarso, Maya' 'Bolte, Michael' _publ_section_title ; 1-(Pyridin-2-yl)thiourea ; _journal_coeditor_code AT2476 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4682 _journal_volume 63 _journal_year 2007 _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 97.140 _cell_angle_gamma 90.000 _cell_length_a 14.0116 _cell_length_b 6.1820 _cell_length_c 16.8726 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8234 _[local]_cod_data_source_file at2476Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MT5 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.04 _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 3 0 0 4990.00 5069.03 473.57 o 4 0 0 20876.45 25683.97 938.19 o 5 0 0 2484.18 2866.19 39.68 o 6 0 0 8.65 5.45 3.47 o 7 0 0 876.34 866.72 52.07 o 8 0 0 1311.45 1293.54 30.72 o 9 0 0 3950.90 4282.25 67.29 o 10 0 0 1054.62 1032.49 26.55 o 11 0 0 1526.51 1644.94 35.10 o 12 0 0 106.53 124.37 12.02 o 13 0 0 2132.40 2255.72 43.28 o 14 0 0 14.21 16.92 11.27 o 15 0 0 117.77 145.16 18.68 o 16 0 0 903.71 851.06 29.21 o 1 1 0 480.47 293.66 16.73 o 2 1 0 30.77 17.84 2.42 o 3 1 0 314.19 303.92 9.54 o 4 1 0 1465.41 1525.48 55.30 o 5 1 0 6434.31 6567.80 256.19 o 6 1 0 3.36 7.98 3.35 o 7 1 0 715.63 682.63 85.29 o 8 1 0 1437.58 1300.43 79.93 o 9 1 0 301.79 296.22 10.92 o 10 1 0 93.26 97.58 7.86 o 11 1 0 390.02 390.04 36.45 o 12 1 0 244.76 237.31 24.63 o 13 1 0 7.64 5.75 9.21 o 14 1 0 0.11 -3.01 10.85 o 15 1 0 166.28 161.85 16.73 o 16 1 0 95.48 100.89 13.62 o 0 2 0 912.70 849.83 27.71 o 1 2 0 277.66 285.93 8.16 o 2 2 0 1111.66 1096.70 37.34 o 3 2 0 985.96 983.27 24.76 o 4 2 0 137.28 121.83 4.98 o 5 2 0 1959.98 2079.27 220.41 o 6 2 0 3393.91 3521.41 153.35 o 7 2 0 1109.30 1009.58 48.35 o 8 2 0 133.22 143.65 6.71 o 9 2 0 512.65 497.23 32.65 o 10 2 0 938.99 883.07 50.48 o 11 2 0 64.88 79.40 7.65 o 12 2 0 32.51 30.11 8.37 o 13 2 0 89.38 100.85 9.27 o 14 2 0 909.88 905.52 42.96 o 15 2 0 47.22 65.49 9.76 o 16 2 0 41.51 49.06 11.29 o 1 3 0 1.85 5.37 2.02 o 2 3 0 1909.69 1737.19 65.48 o 3 3 0 16.86 8.10 2.52 o 4 3 0 22.66 25.43 3.29 o 5 3 0 492.38 460.39 17.58 o 6 3 0 188.79 193.68 8.18 o 7 3 0 85.62 60.87 6.28 o 8 3 0 97.15 94.53 5.93 o 9 3 0 1.56 9.65 8.43 o 10 3 0 99.45 125.05 8.99 o 11 3 0 976.97 852.37 52.63 o 12 3 0 12.77 16.39 7.62 o 13 3 0 22.59 17.12 7.88 o 14 3 0 0.22 3.33 8.41 o 15 3 0 772.17 731.78 17.50 o 0 4 0 0.87 3.25 4.03 o 1 4 0 0.24 -2.13 2.84 o 2 4 0 1005.97 1001.10 62.95 o 3 4 0 2065.31 2291.34 31.85 o 4 4 0 7.24 6.96 3.20 o 5 4 0 243.94 206.76 11.04 o 6 4 0 974.44 962.30 34.86 o 7 4 0 355.15 358.85 8.67 o 8 4 0 23.78 29.95 5.91 o 9 4 0 150.33 151.51 12.07 o 10 4 0 1444.02 1481.95 40.09 o 11 4 0 1.95 2.14 8.68 o 12 4 0 203.36 222.64 16.76 o 13 4 0 51.76 60.34 10.63 o 14 4 0 342.53 310.57 15.26 o 1 5 0 217.46 202.34 6.38 o 2 5 0 1388.87 1386.66 36.10 o 3 5 0 114.20 128.84 5.71 o 4 5 0 504.32 502.89 21.86 o 5 5 0 162.11 183.91 7.23 o 6 5 0 32.05 44.19 5.62 o 7 5 0 334.61 374.53 7.78 o 8 5 0 14.29 15.85 6.49 o 9 5 0 50.94 48.75 8.77 o 10 5 0 74.79 97.65 11.20 o 11 5 0 47.49 45.80 8.50 o 12 5 0 160.66 156.46 8.36 o 0 6 0 1456.55 1423.40 99.54 o 1 6 0 26.07 34.11 5.23 o 2 6 0 256.46 250.57 7.75 o 3 6 0 1.46 3.51 5.18 o 4 6 0 908.08 922.64 16.81 o 5 6 0 505.04 505.42 15.62 o 6 6 0 7.81 15.64 7.15 o 7 6 0 20.92 21.55 7.15 o 8 6 0 0.45 2.09 7.12 o 9 6 0 903.69 875.49 31.89 o 10 6 0 80.82 94.28 15.55 o 1 7 0 146.37 134.17 9.26 o 2 7 0 0.12 3.14 7.53 o 3 7 0 23.06 22.75 7.10 o 4 7 0 49.95 43.52 7.61 o 5 7 0 556.11 514.35 40.06 o 6 7 0 14.60 14.15 10.46 o -16 1 1 311.70 301.34 15.52 o -15 1 1 0.02 1.51 11.89 o -14 1 1 280.84 314.18 13.02 o -13 1 1 1072.56 1066.22 20.56 o -12 1 1 525.44 586.33 14.91 o -11 1 1 82.18 90.34 8.26 o -10 1 1 286.22 276.65 27.41 o -9 1 1 740.94 775.87 22.69 o -8 1 1 867.35 1005.44 53.00 o -7 1 1 1443.89 1707.69 40.13 o -6 1 1 696.39 570.12 75.13 o -5 1 1 2306.05 2732.52 39.85 o -4 1 1 21.71 14.87 4.54 o -3 1 1 23820.14 24650.00 170.31 o -2 1 1 723.49 747.09 24.66 o -1 1 1 1055.49 806.46 48.20 o 0 1 1 1588.90 1266.13 74.51 o 1 1 1 1673.84 1572.36 22.12 o 2 1 1 1017.23 821.45 34.55 o 3 1 1 983.76 933.89 36.81 o 4 1 1 2570.49 2542.39 65.68 o 5 1 1 0.02 3.13 2.39 o 6 1 1 7.28 19.97 3.55 o 7 1 1 329.58 308.60 7.68 o 8 1 1 75.02 77.78 9.10 o 9 1 1 231.24 254.86 20.38 o 10 1 1 182.53 186.56 17.44 o 11 1 1 663.95 644.06 26.00 o 12 1 1 267.12 295.05 33.95 o 13 1 1 359.87 379.75 29.56 o 14 1 1 240.82 259.46 14.14 o 15 1 1 88.68 92.34 11.03 o 16 1 1 1.96 10.93 10.80 o -16 2 1 46.04 58.41 10.01 o -15 2 1 0.04 -5.10 9.94 o -14 2 1 258.18 257.58 10.91 o -13 2 1 205.16 224.41 13.22 o -12 2 1 60.36 61.78 7.75 o -11 2 1 227.05 268.33 20.54 o -10 2 1 6.78 7.16 6.11 o -9 2 1 469.06 490.98 10.83 o -8 2 1 1681.43 1452.91 104.21 o -7 2 1 2184.35 2599.22 85.22 o -6 2 1 869.00 937.07 14.79 o -5 2 1 93.23 58.85 4.54 o -4 2 1 1.43 5.79 2.25 o -3 2 1 91.78 91.29 4.07 o -2 2 1 26.43 26.39 2.38 o -1 2 1 590.50 597.60 23.06 o 0 2 1 14.02 10.70 1.41 o 1 2 1 501.11 468.36 8.18 o 2 2 1 8687.53 7998.97 373.83 o 3 2 1 501.64 490.25 18.10 o 4 2 1 362.48 347.48 8.25 o 5 2 1 20.56 34.52 4.24 o 6 2 1 1090.49 1116.03 19.80 o 7 2 1 394.84 401.58 8.98 o 8 2 1 236.36 210.55 6.71 o 9 2 1 69.58 74.56 5.06 o 10 2 1 145.96 162.83 7.12 o 11 2 1 37.74 34.24 5.59 o 12 2 1 158.35 154.47 9.42 o 13 2 1 75.67 70.99 8.24 o 14 2 1 16.77 36.30 8.20 o 15 2 1 382.15 375.38 15.14 o 16 2 1 112.26 123.72 11.35 o -15 3 1 0.96 4.95 9.41 o -14 3 1 56.53 46.57 9.03 o -13 3 1 150.80 146.89 9.08 o -12 3 1 205.14 189.91 9.57 o -11 3 1 134.71 132.59 8.19 o -10 3 1 124.57 108.83 8.37 o -9 3 1 30.37 21.84 6.11 o -8 3 1 991.03 1077.97 40.33 o -7 3 1 98.16 115.13 7.57 o -6 3 1 579.18 488.70 33.38 o -5 3 1 357.44 387.96 23.30 o -4 3 1 640.12 720.05 24.07 o -3 3 1 69.15 83.85 3.98 o -2 3 1 0.98 0.01 2.57 o -1 3 1 1090.53 1006.40 46.40 o 0 3 1 3895.00 4214.62 112.40 o 1 3 1 0.54 3.72 2.30 o 2 3 1 359.18 390.32 12.29 o 3 3 1 12.08 33.61 3.21 o 4 3 1 235.42 249.96 11.98 o 5 3 1 0.16 -0.92 3.26 o 6 3 1 47.37 45.05 5.37 o 7 3 1 198.57 180.39 7.10 o 8 3 1 38.56 46.42 5.76 o 9 3 1 156.51 132.91 10.14 o 10 3 1 46.14 49.81 6.74 o 11 3 1 222.24 227.26 13.34 o 12 3 1 565.10 473.77 13.23 o 13 3 1 143.78 127.83 8.56 o 14 3 1 8.94 7.45 8.72 o 15 3 1 10.18 25.01 14.05 o -14 4 1 0.21 9.05 13.14 o -13 4 1 54.71 53.32 9.67 o -12 4 1 0.32 5.63 7.70 o -11 4 1 410.05 384.76 40.56 o -10 4 1 109.84 112.44 10.15 o -9 4 1 13.38 15.92 8.79 o -8 4 1 6.96 6.99 7.57 o -7 4 1 154.03 177.23 7.72 o -6 4 1 50.52 61.49 5.55 o -5 4 1 400.29 411.81 30.93 o -4 4 1 107.51 102.33 5.65 o -3 4 1 678.03 748.28 26.64 o -2 4 1 1549.33 1566.07 32.47 o -1 4 1 13.48 16.96 3.91 o 0 4 1 75.81 67.23 3.44 o 1 4 1 1506.09 1582.39 64.68 o 2 4 1 630.78 597.25 24.06 o 3 4 1 661.18 706.79 14.91 o 4 4 1 209.01 226.88 6.93 o 5 4 1 984.78 957.81 45.26 o 6 4 1 98.63 117.60 5.42 o 7 4 1 295.68 319.21 9.71 o 8 4 1 81.35 72.44 8.20 o 9 4 1 854.67 832.31 24.62 o 10 4 1 92.05 78.17 9.72 o 11 4 1 325.34 263.89 12.89 o 12 4 1 48.50 62.06 11.17 o 13 4 1 6.87 12.05 11.79 o 14 4 1 323.31 270.05 16.79 o -12 5 1 138.10 146.20 9.59 o -11 5 1 652.09 646.70 12.09 o -10 5 1 3.83 15.57 7.94 o -9 5 1 107.35 100.91 9.04 o -8 5 1 5.12 1.82 8.81 o -7 5 1 1624.45 1505.35 63.06 o -6 5 1 0.83 8.40 5.25 o -5 5 1 653.58 691.62 29.07 o -4 5 1 384.09 398.26 14.10 o -3 5 1 2958.50 3066.62 78.58 o -2 5 1 86.15 95.28 6.12 o -1 5 1 379.52 329.08 15.85 o 0 5 1 246.38 254.25 5.83 o 1 5 1 950.71 922.89 37.37 o 2 5 1 1587.19 1666.22 48.62 o 3 5 1 195.31 199.50 6.21 o 4 5 1 120.74 124.22 5.62 o 5 5 1 451.14 461.03 18.12 o 6 5 1 2719.93 2856.63 99.22 o 7 5 1 1429.10 1415.78 52.35 o 8 5 1 184.62 177.99 8.47 o 9 5 1 401.30 423.94 18.52 o 10 5 1 415.93 374.60 11.64 o 11 5 1 30.66 36.87 7.50 o 12 5 1 3.42 -4.84 8.66 o -10 6 1 2.13 9.14 8.58 o -9 6 1 243.83 228.41 21.59 o -8 6 1 0.80 -0.88 9.14 o -7 6 1 5.45 7.15 6.55 o -6 6 1 599.71 579.31 29.39 o -5 6 1 0.99 -3.04 5.83 o -4 6 1 160.03 165.99 8.21 o -3 6 1 7.71 7.32 5.79 o -2 6 1 60.01 57.65 6.89 o -1 6 1 29.04 24.05 4.89 o 0 6 1 101.16 97.83 6.36 o 1 6 1 10.02 10.00 6.00 o 2 6 1 390.17 378.28 14.17 o 3 6 1 126.02 116.30 6.70 o 4 6 1 29.92 24.55 5.73 o 5 6 1 84.68 86.39 7.28 o 6 6 1 323.32 307.59 16.69 o 7 6 1 33.07 18.21 6.93 o 8 6 1 41.20 39.32 9.55 o 9 6 1 76.15 71.12 8.98 o -6 7 1 127.65 111.54 7.56 o -5 7 1 111.20 97.05 9.13 o -4 7 1 13.57 14.86 6.62 o -3 7 1 31.18 38.41 7.25 o -2 7 1 44.01 52.16 6.50 o -1 7 1 82.25 88.02 8.26 o 0 7 1 5.72 13.52 7.56 o 1 7 1 4.87 6.63 8.49 o 2 7 1 7.81 15.43 6.82 o 3 7 1 600.59 562.07 14.65 o 4 7 1 2.99 2.53 7.02 o 5 7 1 4.67 -3.02 7.81 o -16 0 2 125.74 136.60 19.29 o -15 0 2 369.64 317.39 20.02 o -14 0 2 1248.11 1365.48 32.44 o -13 0 2 82.43 104.03 15.20 o -12 0 2 45.11 51.55 13.50 o -11 0 2 229.61 244.25 16.53 o -10 0 2 2824.27 2893.57 53.96 o -9 0 2 6.82 5.94 5.72 o -8 0 2 452.65 376.14 17.19 o -7 0 2 887.11 828.89 25.99 o -6 0 2 2783.44 2971.44 57.88 o 2 0 2 7103.51 6591.06 970.22 o 3 0 2 10970.72 11039.89 607.48 o 4 0 2 666.11 674.47 92.71 o 5 0 2 0.81 5.37 3.29 o 6 0 2 708.84 582.28 99.61 o 7 0 2 2793.78 3001.94 68.75 o 8 0 2 13.89 5.52 8.36 o 9 0 2 682.90 664.41 15.30 o 10 0 2 278.14 234.30 25.73 o 11 0 2 434.68 445.26 19.09 o 12 0 2 6212.39 5731.11 81.41 o 13 0 2 455.84 472.86 20.75 o 14 0 2 946.39 956.47 28.98 o 15 0 2 13.76 3.43 10.31 o 16 0 2 1790.38 1696.96 41.92 o -16 1 2 0.23 -7.09 10.00 o -15 1 2 244.04 233.87 14.65 o -14 1 2 754.82 802.38 40.89 o -13 1 2 0.32 17.47 10.23 o -12 1 2 896.72 929.79 37.95 o -11 1 2 388.91 394.80 12.42 o -10 1 2 196.82 223.44 10.64 o -9 1 2 2026.56 2100.38 104.20 o -8 1 2 1844.44 2194.74 30.81 o -7 1 2 1268.63 1174.80 88.65 o -6 1 2 5112.33 5418.87 503.75 o -5 1 2 3568.82 3323.80 57.60 o -4 1 2 3706.51 3043.78 319.03 o -3 1 2 29255.87 30903.36 1196.03 o -2 1 2 690.61 627.57 38.01 o -1 1 2 86.71 85.24 5.65 o 0 1 2 3888.28 3534.32 254.95 o 1 1 2 4472.92 4109.91 119.92 o 2 1 2 3261.71 3218.96 104.15 o 3 1 2 17.84 13.37 2.14 o 4 1 2 3098.58 3015.08 26.40 o 5 1 2 457.91 413.36 25.29 o 6 1 2 973.20 811.65 71.78 o 7 1 2 3351.96 3637.77 230.81 o 8 1 2 100.60 120.69 5.85 o 9 1 2 60.00 66.98 6.37 o 10 1 2 1162.59 1166.51 76.69 o 11 1 2 1819.25 1679.07 61.94 o 12 1 2 15.96 17.85 7.68 o 13 1 2 538.79 566.85 54.29 o 14 1 2 97.65 94.44 12.46 o 15 1 2 587.02 626.99 16.69 o 16 1 2 326.90 355.03 33.79 o -16 2 2 94.36 105.84 8.60 o -15 2 2 3.75 -0.21 7.93 o -14 2 2 464.86 479.77 11.01 o -13 2 2 1.58 -2.41 6.99 o -12 2 2 11.86 6.80 6.71 o -11 2 2 243.10 244.78 8.25 o -10 2 2 11.23 5.16 6.00 o -9 2 2 10.51 11.82 4.75 o -8 2 2 135.71 138.45 7.38 o -7 2 2 221.27 211.09 7.59 o -6 2 2 12.45 33.91 5.74 o -5 2 2 2.94 11.87 4.19 o -4 2 2 1258.08 1216.79 50.54 o -3 2 2 682.96 733.05 14.16 o -2 2 2 133.19 131.83 6.71 o -1 2 2 649.74 538.02 25.19 o 0 2 2 3434.20 3383.55 112.22 o 1 2 2 91.44 85.59 6.45 o 2 2 2 783.22 686.68 29.23 o 3 2 2 633.81 608.74 28.46 o 4 2 2 189.71 160.87 5.73 o 5 2 2 1416.79 1419.49 23.75 o 6 2 2 1701.79 1922.28 38.78 o 7 2 2 488.39 506.24 14.85 o 8 2 2 361.51 300.74 22.39 o 9 2 2 743.71 770.57 16.31 o 10 2 2 379.56 388.38 16.04 o 11 2 2 330.54 315.51 21.25 o 12 2 2 305.79 328.27 11.28 o 13 2 2 104.27 112.06 7.12 o 14 2 2 117.59 102.97 10.56 o 15 2 2 199.21 233.07 13.13 o -15 3 2 22.94 33.20 11.03 o -14 3 2 0.71 7.03 9.78 o -13 3 2 72.82 81.00 12.47 o -12 3 2 2092.16 2089.42 62.64 o -11 3 2 83.66 67.61 7.19 o -10 3 2 560.68 480.07 22.24 o -9 3 2 0.67 -2.15 7.03 o -8 3 2 1014.33 978.40 28.16 o -7 3 2 141.19 148.17 8.28 o -6 3 2 0.02 -1.99 6.17 o -5 3 2 398.91 347.33 13.56 o -4 3 2 406.88 394.88 19.10 o -3 3 2 1077.84 1054.54 42.77 o -2 3 2 355.33 376.95 14.11 o -1 3 2 3214.01 3345.95 124.91 o 0 3 2 357.58 357.00 6.01 o 1 3 2 3116.30 3078.08 60.29 o 2 3 2 248.51 251.00 11.76 o 3 3 2 3252.56 3513.23 135.13 o 4 3 2 624.77 650.34 42.53 o 5 3 2 1253.75 1174.85 63.88 o 6 3 2 58.18 58.28 5.03 o 7 3 2 264.41 287.48 20.21 o 8 3 2 1057.72 972.44 53.43 o 9 3 2 424.82 384.14 36.56 o 10 3 2 63.40 71.06 7.63 o 11 3 2 3.32 11.31 6.15 o 12 3 2 206.41 226.55 8.57 o 13 3 2 85.42 97.04 10.55 o 14 3 2 555.75 546.92 22.85 o 15 3 2 15.48 21.34 9.46 o -14 4 2 143.02 128.62 13.79 o -13 4 2 264.20 263.11 12.47 o -12 4 2 74.03 71.19 9.37 o -11 4 2 433.84 435.91 20.76 o -10 4 2 37.90 33.53 6.98 o -9 4 2 68.81 81.40 9.93 o -8 4 2 460.50 462.25 87.29 o -7 4 2 2045.78 1884.81 169.86 o -6 4 2 204.19 211.34 6.54 o -5 4 2 1304.07 1334.64 47.15 o -4 4 2 1877.09 1838.91 55.76 o -3 4 2 1249.91 1300.56 21.06 o -2 4 2 49.93 44.06 3.65 o -1 4 2 35.49 48.61 3.88 o 0 4 2 1248.70 1227.14 38.50 o 1 4 2 133.34 140.32 5.59 o 2 4 2 567.98 493.40 29.42 o 3 4 2 31.54 38.79 3.77 o 4 4 2 1066.80 1062.34 18.31 o 5 4 2 22.65 24.78 4.58 o 6 4 2 980.29 956.05 42.73 o 7 4 2 173.80 182.64 7.08 o 8 4 2 610.78 622.94 36.27 o 9 4 2 1304.51 1317.44 16.60 o 10 4 2 1004.54 977.29 33.72 o 11 4 2 4.61 -0.14 6.27 o 12 4 2 133.41 126.29 12.49 o 13 4 2 338.91 337.38 39.73 o -12 5 2 68.33 100.97 8.33 o -11 5 2 1.82 1.18 7.28 o -10 5 2 57.54 54.65 8.77 o -9 5 2 23.45 33.56 6.70 o -8 5 2 424.90 431.26 12.60 o -7 5 2 85.56 81.20 6.60 o -6 5 2 266.40 292.54 18.32 o -5 5 2 1053.39 1070.04 16.09 o -4 5 2 38.50 55.38 4.94 o -3 5 2 522.61 499.80 17.49 o -2 5 2 348.79 338.09 9.28 o -1 5 2 1.68 3.14 3.74 o 0 5 2 171.98 175.86 6.33 o 1 5 2 455.99 436.21 16.90 o 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