#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/96/2209640.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_2209640_Fobs loop_ _publ_author_name 'Xiao, Hai-Lian' 'Wang, Ke-Fei' 'Jian, Fang-Fang' _publ_section_title ; (4-Pyridyl)methyl N-phenylthiocarbamate ; _journal_coeditor_code RZ2044 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2852 _journal_page_last o2853 _journal_volume 62 _journal_year 2006 _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 118.160 _cell_angle_gamma 90.000 _cell_length_a 9.4370 _cell_length_b 16.7140 _cell_length_c 17.9070 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.7836 _[local]_cod_data_source_file rz2044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 494.85 _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 0 400.37 370.27 12.04 o 2 0 0 35044.16 32029.10 167.58 o 3 0 0 2056.66 1915.58 52.18 o 4 0 0 7706.70 7775.73 121.42 o 5 0 0 607.93 576.98 25.09 o 6 0 0 79.99 66.23 16.06 o 7 0 0 923.17 941.24 39.13 o 8 0 0 5.80 33.11 36.12 o 9 0 0 97.01 14.05 50.17 o 10 0 0 25.61 69.24 25.09 o 1 1 0 10524.17 9852.87 69.24 o 2 1 0 12661.50 11704.23 103.36 o 3 1 0 1358.12 1322.55 36.12 o 4 1 0 0.22 25.09 19.07 o 5 1 0 2393.36 2293.89 64.22 o 6 1 0 0.47 17.06 24.08 o 7 1 0 360.77 343.18 28.10 o 8 1 0 25.13 29.10 36.12 o 9 1 0 12.76 10.03 40.14 o 10 1 0 52.78 61.21 51.18 o 0 2 0 1.80 2.01 4.01 o 1 2 0 12332.45 11125.24 82.28 o 2 2 0 1474.18 1413.86 39.13 o 3 2 0 3.26 -20.07 20.07 o 4 2 0 75.25 64.22 13.04 o 5 2 0 914.97 805.77 29.10 o 6 2 0 1.02 9.03 24.08 o 7 2 0 211.06 179.62 26.09 o 8 2 0 52.48 12.04 37.13 o 9 2 0 0.11 15.05 38.13 o 10 2 0 4.00 17.06 47.16 o 1 3 0 1188.39 1075.70 30.10 o 2 3 0 21.49 10.03 12.04 o 3 3 0 1820.28 1740.98 44.15 o 4 3 0 28.85 29.10 21.07 o 5 3 0 55.54 84.29 14.05 o 6 3 0 230.39 204.70 20.07 o 7 3 0 97.90 115.40 23.08 o 8 3 0 82.11 46.16 34.12 o 9 3 0 27.54 49.17 41.14 o 10 3 0 23.22 23.08 47.16 o 0 4 0 142.55 179.62 9.03 o 1 4 0 1.80 4.01 12.04 o 2 4 0 355.14 313.08 13.04 o 3 4 0 683.16 619.13 19.07 o 4 4 0 859.30 824.84 26.09 o 5 4 0 0.67 13.04 22.08 o 6 4 0 265.13 290.00 23.08 o 7 4 0 1068.89 1103.79 42.14 o 8 4 0 123.60 116.40 24.08 o 9 4 0 24.72 -49.17 49.17 o 10 4 0 1.26 40.14 38.13 o 1 5 0 10.96 5.02 12.04 o 2 5 0 66.65 71.24 9.03 o 3 5 0 8286.80 8597.55 126.43 o 4 5 0 152.03 193.67 15.05 o 5 5 0 1.08 10.03 22.08 o 6 5 0 258.90 256.88 23.08 o 7 5 0 823.70 799.75 39.13 o 8 5 0 69.79 61.21 44.15 o 9 5 0 10.15 20.07 42.14 o 10 5 0 17.85 17.06 41.14 o 0 6 0 23.83 41.14 7.02 o 1 6 0 6167.24 6677.95 98.34 o 2 6 0 146.50 160.55 11.04 o 3 6 0 226.93 263.91 17.06 o 4 6 0 169.76 167.58 16.06 o 5 6 0 391.59 364.25 23.08 o 6 6 0 333.74 347.19 26.09 o 7 6 0 1.64 -23.08 38.13 o 8 6 0 0.01 -27.09 36.12 o 9 6 0 13.79 31.11 40.14 o 10 6 0 0.44 -35.12 48.17 o 1 7 0 175.63 173.60 12.04 o 2 7 0 1017.10 1220.19 36.12 o 3 7 0 395.11 410.41 20.07 o 4 7 0 306.38 365.26 21.07 o 5 7 0 542.25 540.86 28.10 o 6 7 0 1.62 27.09 27.09 o 7 7 0 21.82 28.10 31.11 o 8 7 0 102.92 113.39 25.09 o 9 7 0 0.04 16.06 46.16 o 10 7 0 6.38 -18.06 43.15 o 0 8 0 13634.97 14390.47 163.56 o 1 8 0 95.79 93.32 12.04 o 2 8 0 10129.77 10792.10 152.52 o 3 8 0 1.24 14.05 19.07 o 4 8 0 207.32 186.64 20.07 o 5 8 0 216.60 208.72 22.08 o 6 8 0 695.76 678.33 34.12 o 7 8 0 248.70 278.96 28.10 o 8 8 0 4.04 19.07 40.14 o 9 8 0 7.25 33.11 38.13 o 1 9 0 350.01 384.32 19.07 o 2 9 0 422.81 439.51 22.08 o 3 9 0 26.03 8.03 21.07 o 4 9 0 13.22 0.00 28.10 o 5 9 0 10.41 10.03 29.10 o 6 9 0 330.74 272.94 28.10 o 7 9 0 314.94 334.15 32.11 o 8 9 0 1.96 -15.05 43.15 o 9 9 0 6.69 -46.16 46.16 o 0 10 0 2786.21 2791.60 83.29 o 1 10 0 26.03 30.10 24.08 o 2 10 0 13.98 -10.03 20.07 o 3 10 0 43.48 37.13 14.05 o 4 10 0 78.88 100.34 17.06 o 5 10 0 286.40 303.04 27.09 o 6 10 0 47.16 16.06 34.12 o 7 10 0 135.31 155.53 25.09 o 8 10 0 0.96 -10.03 43.15 o 9 10 0 26.89 64.22 44.15 o 1 11 0 22.99 21.07 25.09 o 2 11 0 835.92 892.07 32.11 o 3 11 0 61.06 24.08 31.11 o 4 11 0 46.01 36.12 29.10 o 5 11 0 9.91 54.19 16.06 o 6 11 0 146.76 140.48 25.09 o 7 11 0 8.80 19.07 36.12 o 8 11 0 10.68 -32.11 47.16 o 9 11 0 0.36 -30.10 55.19 o 0 12 0 3108.67 3000.31 80.28 o 1 12 0 645.47 577.99 30.10 o 2 12 0 0.18 -15.05 27.09 o 3 12 0 13.64 42.14 25.09 o 4 12 0 271.80 257.89 24.08 o 5 12 0 249.36 211.73 27.09 o 6 12 0 11.88 44.15 30.10 o 7 12 0 47.92 30.10 38.13 o 8 12 0 39.81 17.06 50.17 o 1 13 0 4055.85 3985.70 98.34 o 2 13 0 18.25 16.06 31.11 o 3 13 0 1306.27 1271.37 44.15 o 4 13 0 56.38 56.19 20.07 o 5 13 0 133.96 13.04 48.17 o 6 13 0 4.00 -35.12 35.12 o 7 13 0 12.91 31.11 46.16 o 8 13 0 2.65 41.14 45.16 o 0 14 0 1856.85 1798.18 54.19 o 1 14 0 378.39 391.35 30.10 o 2 14 0 85.86 105.36 21.07 o 3 14 0 598.95 494.70 32.11 o 4 14 0 433.83 408.40 31.11 o 5 14 0 229.52 276.95 29.10 o 6 14 0 2.01 20.07 39.13 o 7 14 0 16.86 38.13 25.09 o 8 14 0 2.65 -12.04 46.16 o 1 15 0 71.70 68.23 21.07 o 2 15 0 649.41 573.97 33.11 o 3 15 0 93.21 98.34 24.08 o 4 15 0 193.01 190.66 29.10 o 5 15 0 412.02 462.59 36.12 o 6 15 0 1.91 -31.11 46.16 o 7 15 0 30.87 -40.14 59.20 o 0 16 0 5.76 -37.13 37.13 o 1 16 0 112.70 61.21 45.16 o 2 16 0 100.76 84.29 23.08 o 3 16 0 39.74 89.31 22.08 o 4 16 0 3.07 19.07 38.13 o 5 16 0 0.21 51.18 32.11 o 6 16 0 7.61 -47.16 47.16 o 7 16 0 9.11 36.12 25.09 o 1 17 0 20.53 34.12 21.07 o 2 17 0 38.02 32.11 37.13 o 3 17 0 439.06 460.58 37.13 o 4 17 0 80.63 59.20 28.10 o 5 17 0 5.91 -5.02 37.13 o 6 17 0 41.95 12.04 52.18 o 0 18 0 22.35 38.13 44.15 o 1 18 0 52.60 38.13 40.14 o 2 18 0 115.66 128.44 29.10 o 3 18 0 96.12 123.42 28.10 o 4 18 0 25.30 43.15 43.15 o 5 18 0 11.86 6.02 49.17 o 1 19 0 2.45 31.11 38.13 o 2 19 0 317.62 325.12 37.13 o 3 19 0 0.06 -6.02 44.15 o 4 19 0 60.06 85.29 28.10 o -10 1 1 77.33 32.11 33.11 o -9 1 1 6.68 23.08 35.12 o -8 1 1 85.25 69.24 25.09 o -7 1 1 333.57 318.09 27.09 o -6 1 1 0.45 -8.03 27.09 o -5 1 1 736.87 765.63 26.09 o -4 1 1 1135.83 1032.55 32.11 o -3 1 1 6597.26 6211.35 89.31 o -2 1 1 1362.76 1227.22 33.11 o -1 1 1 4726.43 4466.35 44.15 o 0 1 1 302.66 300.03 6.39 o 1 1 1 5155.43 4822.58 55.19 o 2 1 1 12793.77 12170.84 113.39 o 3 1 1 156.27 136.47 11.04 o 4 1 1 2456.21 2448.42 60.21 o 5 1 1 0.41 5.02 23.08 o 6 1 1 59.03 70.24 17.06 o 7 1 1 0.24 18.06 33.11 o 8 1 1 9.51 -26.09 44.15 o 9 1 1 34.29 32.11 24.08 o 10 1 1 22.38 37.13 28.10 o -10 2 1 2.77 -45.16 45.16 o -9 2 1 87.59 118.41 25.09 o -8 2 1 21.98 40.14 33.11 o -7 2 1 148.18 169.58 22.08 o -6 2 1 32.30 59.20 15.05 o -5 2 1 1673.30 1535.28 46.16 o -4 2 1 7422.01 7457.63 117.40 o -3 2 1 1842.75 1731.95 49.17 o -2 2 1 31172.83 28582.25 160.55 o -1 2 1 25.74 13.04 8.03 o 0 2 1 1624.01 1694.98 20.58 o 1 2 1 144.07 139.48 7.02 o 2 2 1 604.95 668.30 19.07 o 3 2 1 643.10 619.13 18.06 o 4 2 1 74.24 69.24 12.04 o 5 2 1 24.34 27.09 24.08 o 6 2 1 32.36 54.19 16.06 o 7 2 1 46.73 34.12 20.07 o 8 2 1 108.06 169.58 25.09 o 9 2 1 26.29 55.19 37.13 o 10 2 1 1.43 41.14 35.12 o -10 3 1 1.20 49.17 39.13 o -9 3 1 54.68 66.23 21.07 o -8 3 1 255.99 215.74 26.09 o -7 3 1 1053.53 972.34 41.14 o -6 3 1 147.20 120.41 19.07 o -5 3 1 502.88 530.82 23.08 o -4 3 1 548.39 578.99 22.08 o -3 3 1 3414.55 3384.63 70.24 o -2 3 1 116.97 128.44 8.03 o -1 3 1 7558.91 7103.42 74.26 o 0 3 1 5653.98 5429.81 47.66 o 1 3 1 55.46 70.24 7.02 o 2 3 1 81.23 82.28 9.03 o 3 3 1 30.81 10.03 15.05 o 4 3 1 468.52 457.57 23.08 o 5 3 1 214.78 202.70 19.07 o 6 3 1 106.46 84.29 19.07 o 7 3 1 5.17 -4.01 34.12 o 8 3 1 55.65 13.04 41.14 o 9 3 1 5.71 25.09 44.15 o 10 3 1 11.02 -51.18 51.18 o -10 4 1 5.26 55.19 40.14 o -9 4 1 62.80 24.08 38.13 o -8 4 1 404.70 360.24 31.11 o -7 4 1 48.80 56.19 20.07 o -6 4 1 462.78 457.57 27.09 o -5 4 1 77.75 45.16 29.10 o -4 4 1 0.25 15.05 18.06 o -3 4 1 1553.19 1531.26 41.14 o -2 4 1 0.04 -1.00 13.04 o -1 4 1 806.37 722.48 23.08 o 0 4 1 5.37 9.66 5.16 o 1 4 1 119.54 140.48 9.03 o 2 4 1 153.53 135.47 10.03 o 3 4 1 997.33 1025.53 29.10 o 4 4 1 125.34 119.41 14.05 o 5 4 1 128.19 138.48 17.06 o 6 4 1 350.03 300.03 26.09 o 7 4 1 30.75 -15.05 39.13 o 8 4 1 2.25 -44.15 44.15 o 9 4 1 23.88 -49.17 49.17 o 10 4 1 44.55 35.12 48.17 o -10 5 1 6.54 -57.20 57.20 o -9 5 1 112.03 94.32 26.09 o -8 5 1 56.67 -25.09 42.14 o -7 5 1 18.60 39.13 20.07 o -6 5 1 874.05 767.64 34.12 o -5 5 1 186.80 218.75 17.06 o -4 5 1 2.57 8.03 19.07 o -3 5 1 413.79 447.54 17.06 o -2 5 1 496.10 467.61 15.05 o -1 5 1 1953.28 1923.61 48.17 o 0 5 1 9.99 18.38 5.53 o 1 5 1 1726.48 1670.74 48.17 o 2 5 1 664.62 705.42 20.07 o 3 5 1 647.03 696.39 23.08 o 4 5 1 354.73 346.19 21.07 o 5 5 1 26.18 57.20 14.05 o 6 5 1 4.35 0.00 29.10 o 7 5 1 52.79 46.16 41.14 o 8 5 1 93.31 27.09 40.14 o 9 5 1 43.10 68.23 48.17 o 10 5 1 2.64 24.08 46.16 o -10 6 1 0.34 6.02 45.16 o -9 6 1 259.15 262.90 32.11 o -8 6 1 203.67 183.63 27.09 o -7 6 1 30.73 22.08 38.13 o -6 6 1 40.61 44.15 28.10 o -5 6 1 337.49 299.03 21.07 o -4 6 1 2247.54 2244.72 61.21 o -3 6 1 287.75 328.13 17.06 o -2 6 1 3734.78 3687.68 78.27 o -1 6 1 552.87 565.95 18.06 o 0 6 1 744.98 730.14 15.24 o 1 6 1 625.72 644.21 20.07 o 2 6 1 9485.07 9510.69 130.45 o 3 6 1 3308.09 3260.21 85.29 o 4 6 1 11.93 -24.08 24.08 o 5 6 1 7.25 9.03 27.09 o 6 6 1 255.33 225.78 25.09 o 7 6 1 1188.44 1197.11 48.17 o 8 6 1 11.58 23.08 42.14 o 9 6 1 0.04 37.13 46.16 o -10 7 1 14.61 -18.06 51.18 o -9 7 1 80.92 61.21 47.16 o -8 7 1 322.85 352.21 33.11 o -7 7 1 0.83 19.07 31.11 o -6 7 1 47.40 53.18 17.06 o -5 7 1 431.74 437.50 26.09 o -4 7 1 558.98 615.11 26.09 o -3 7 1 202.84 205.71 17.06 o -2 7 1 47.01 39.13 11.04 o -1 7 1 3393.26 3386.64 76.26 o 0 7 1 109.18 99.15 7.42 o 1 7 1 2096.13 2282.85 66.23 o 2 7 1 613.60 586.01 23.08 o 3 7 1 5387.63 5595.23 117.40 o 4 7 1 34.76 26.09 26.09 o 5 7 1 35.98 -12.04 33.11 o 6 7 1 530.23 504.73 32.11 o 7 7 1 252.03 211.73 28.10 o 8 7 1 71.66 5.02 42.14 o 9 7 1 21.17 16.06 43.15 o -10 8 1 13.53 -24.08 47.16 o -9 8 1 73.32 58.20 46.16 o -8 8 1 419.41 448.54 33.11 o -7 8 1 276.39 270.93 29.10 o -6 8 1 791.55 718.47 36.12 o -5 8 1 1258.83 1260.33 40.14 o -4 8 1 110.39 125.43 17.06 o -3 8 1 4065.97 3968.64 99.34 o -2 8 1 598.90 666.29 23.08 o -1 8 1 98.12 104.36 13.04 o 0 8 1 2624.47 2794.65 52.49 o 1 8 1 497.59 395.36 19.07 o 2 8 1 821.82 849.92 28.10 o 3 8 1 56.16 81.28 15.05 o 4 8 1 625.62 583.00 28.10 o 5 8 1 169.20 150.52 22.08 o 6 8 1 209.37 191.66 25.09 o 7 8 1 11.25 -43.15 43.15 o 8 8 1 77.01 106.37 27.09 o 9 8 1 1.28 23.08 38.13 o -9 9 1 26.65 -16.06 54.19 o -8 9 1 50.45 59.20 25.09 o -7 9 1 106.63 86.30 24.08 o -6 9 1 359.65 383.32 29.10 o -5 9 1 2582.55 2484.54 69.24 o -4 9 1 88.86 110.38 18.06 o -3 9 1 552.24 542.87 25.09 o -2 9 1 1943.12 1960.74 58.20 o -1 9 1 180.89 182.63 15.05 o 0 9 1 195.76 232.66 11.69 o 1 9 1 11.95 27.09 10.03 o 2 9 1 1728.89 1648.67 47.16 o 3 9 1 5.83 28.10 21.07 o 4 9 1 281.31 281.97 23.08 o 5 9 1 131.78 145.50 22.08 o 6 9 1 36.69 39.13 34.12 o 7 9 1 49.71 49.17 45.16 o 8 9 1 1.63 20.07 46.16 o 9 9 1 0.25 12.04 41.14 o -9 10 1 10.01 -23.08 46.16 o -8 10 1 0.11 49.17 41.14 o -7 10 1 8.44 -13.04 39.13 o -6 10 1 341.66 319.10 28.10 o -5 10 1 150.04 183.63 23.08 o -4 10 1 4.59 6.02 23.08 o -3 10 1 335.59 355.22 22.08 o -2 10 1 497.63 479.65 23.08 o -1 10 1 0.30 23.08 18.06 o 0 10 1 2434.19 2413.71 45.05 o 1 10 1 0.13 -7.02 20.07 o 2 10 1 71.61 56.19 16.06 o 3 10 1 1.48 -6.02 23.08 o 4 10 1 7.71 22.08 26.09 o 5 10 1 55.99 74.26 22.08 o 6 10 1 3.01 -12.04 32.11 o 7 10 1 21.08 60.21 40.14 o 8 10 1 2.34 37.13 47.16 o 9 10 1 37.61 0.00 53.18 o -9 11 1 50.14 84.29 29.10 o -8 11 1 33.78 -45.16 45.16 o -7 11 1 27.87 9.03 41.14 o -6 11 1 298.49 280.97 28.10 o -5 11 1 329.37 281.97 25.09 o -4 11 1 154.28 174.60 20.07 o -3 11 1 257.45 242.83 21.07 o -2 11 1 255.94 214.74 20.07 o -1 11 1 3022.69 2795.61 74.26 o 0 11 1 34.40 21.51 17.70 o 1 11 1 0.60 -8.03 23.08 o 2 11 1 177.21 191.66 20.07 o 3 11 1 613.72 631.17 30.10 o 4 11 1 27.70 -34.12 35.12 o 5 11 1 321.34 359.23 30.10 o 6 11 1 43.71 74.26 23.08 o 7 11 1 0.47 10.03 38.13 o 8 11 1 25.47 11.04 47.16 o -9 12 1 3.20 55.19 27.09 o -8 12 1 12.46 -38.13 47.16 o -7 12 1 17.73 48.17 40.14 o -6 12 1 106.36 110.38 25.09 o -5 12 1 19.50 -27.09 40.14 o -4 12 1 118.18 88.30 21.07 o -3 12 1 78.78 52.18 17.06 o -2 12 1 1134.37 1133.90 38.13 o -1 12 1 119.54 129.44 17.06 o 0 12 1 1318.10 1227.98 27.31 o 1 12 1 467.67 434.49 26.09 o 2 12 1 138.46 135.47 20.07 o 3 12 1 102.46 112.39 20.07 o 4 12 1 7.08 -33.11 35.12 o 5 12 1 140.03 131.45 25.09 o 6 12 1 12.26 14.05 39.13 o 7 12 1 54.19 83.29 28.10 o 8 12 1 0.00 -17.06 43.15 o -8 13 1 1.19 0.00 44.15 o -7 13 1 20.98 66.23 41.14 o -6 13 1 8.84 32.11 35.12 o -5 13 1 75.26 68.23 22.08 o -4 13 1 134.84 164.57 22.08 o -3 13 1 41.25 54.19 20.07 o -2 13 1 890.71 909.13 36.12 o -1 13 1 0.08 42.14 16.06 o 0 13 1 641.96 589.30 32.61 o 1 13 1 18.64 25.09 27.09 o 2 13 1 2066.23 2108.25 64.22 o 3 13 1 0.02 11.04 27.09 o 4 13 1 337.59 376.29 29.10 o 5 13 1 199.16 201.69 27.09 o 6 13 1 18.75 -40.14 40.14 o 7 13 1 30.49 75.26 25.09 o 8 13 1 2.57 -6.02 48.17 o -8 14 1 13.46 12.04 49.17 o -7 14 1 4.83 -47.16 47.16 o -6 14 1 20.15 50.17 23.08 o -5 14 1 418.46 372.28 33.11 o -4 14 1 157.29 178.61 24.08 o -3 14 1 165.06 159.55 23.08 o -2 14 1 93.03 63.22 21.07 o -1 14 1 350.54 349.20 29.10 o 0 14 1 701.14 683.97 24.47 o 1 14 1 1150.17 1189.09 43.15 o 2 14 1 42.37 25.09 39.13 o 3 14 1 2.24 31.11 35.12 o 4 14 1 49.01 57.20 22.08 o 5 14 1 583.48 594.04 41.14 o 6 14 1 18.90 8.03 25.09 o 7 14 1 46.11 34.12 43.15 o -7 15 1 58.36 -34.12 50.17 o 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