#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204397.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_2204397_Fobs loop_ _publ_author_name 'Sun, Hai-Qing' 'Yu, Wen-Tao' 'Yuan, Duo-Rong' 'Wang, Xin-Qing' 'Gang, Xue' _publ_section_title ; Tris(allylthiourea-\kS)chlorozinc(II) chloride ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1431 _journal_page_last m1433 _journal_volume 60 _journal_year 2004 _space_group_IT_number 146 _symmetry_space_group_name_Hall 'R 3' _symmetry_space_group_name_H-M 'R 3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.0498 _cell_length_b 11.0498 _cell_length_c 16.0416 _exptl_crystal_F_000 750.00 _reflns_d_resolution_high 0.7110 _[local]_cod_data_source_file tk6186Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0430 in R3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.11 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 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 0 1 -22 118.21 79.24 26.86 o -2 2 -22 67.33 74.93 38.69 o 1 2 -22 18.88 36.23 40.86 o -1 3 -22 48.41 84.87 32.42 o 0 0 -21 474.73 521.68 52.25 o 1 1 -21 296.82 250.45 41.31 o -1 2 -21 217.90 266.20 39.25 o 2 2 -21 95.82 100.82 41.42 o -3 3 -21 285.99 320.65 44.17 o 0 3 -21 145.27 160.20 27.07 o -5 4 -21 97.04 118.12 33.65 o -2 4 -21 132.55 99.88 46.06 o 1 4 -21 346.11 369.52 54.27 o -4 5 -21 316.36 298.45 61.63 o -1 5 -21 157.09 139.41 55.19 o -1 1 -20 372.16 335.22 42.41 o -3 2 -20 227.37 247.40 45.39 o 0 2 -20 161.34 195.23 27.38 o -5 3 -20 65.57 89.50 39.51 o -2 3 -20 82.07 125.75 31.20 o 1 3 -20 118.63 121.54 33.38 o -7 4 -20 49.61 7.22 37.19 o -4 4 -20 386.85 345.72 44.05 o -1 4 -20 88.15 138.01 35.83 o 2 4 -20 369.30 377.74 50.05 o -6 5 -20 27.54 56.26 35.69 o -3 5 -20 177.86 182.48 38.43 o 0 5 -20 310.67 342.39 32.24 o -5 6 -20 176.31 116.79 37.89 o -2 6 -20 118.30 90.34 41.15 o -4 7 -20 79.48 46.05 37.74 o 0 1 -19 106.99 132.26 27.21 o -2 2 -19 169.89 228.96 35.03 o 1 2 -19 203.07 198.86 33.12 o -4 3 -19 122.57 84.07 36.79 o -1 3 -19 24.28 4.36 29.56 o 2 3 -19 15.10 0.95 32.01 o -6 4 -19 45.13 84.73 32.01 o -3 4 -19 76.12 103.00 36.65 o 0 4 -19 16.49 0.83 25.07 o 3 4 -19 46.33 8.04 34.19 o -8 5 -19 1.47 -16.34 35.14 o -5 5 -19 38.89 41.68 30.65 o -2 5 -19 15.55 78.46 30.51 o 1 5 -19 119.78 155.33 39.79 o -7 6 -19 41.46 73.70 31.88 o -4 6 -19 68.20 80.24 34.33 o -1 6 -19 173.00 168.58 44.97 o 2 6 -19 89.41 63.49 38.83 o -6 7 -19 68.90 30.92 33.79 o -3 7 -19 116.62 124.54 40.33 o 0 7 -19 3.93 9.11 22.84 o -5 8 -19 2.75 48.22 31.87 o -2 8 -19 9.11 5.58 33.37 o 0 0 -18 256.71 301.17 39.13 o 1 1 -18 355.60 356.24 48.96 o -1 2 -18 130.90 143.08 27.12 o 2 2 -18 136.19 155.76 39.11 o -3 3 -18 362.02 338.78 44.05 o 0 3 -18 147.41 154.22 21.34 o 3 3 -18 38.46 25.34 37.19 o -5 4 -18 239.66 220.84 36.81 o -2 4 -18 36.85 22.89 34.87 o 1 4 -18 39.23 51.90 29.70 o 4 4 -18 42.77 36.37 28.74 o -7 5 -18 70.61 48.36 30.65 o -4 5 -18 90.86 87.47 34.06 o -1 5 -18 194.15 138.20 35.16 o 2 5 -18 61.15 94.41 37.19 o -9 6 -18 24.35 53.67 42.77 o -6 6 -18 60.77 41.96 35.28 o -3 6 -18 79.20 38.01 33.38 o 0 6 -18 38.18 74.55 22.50 o 3 6 -18 262.74 222.33 39.67 o -8 7 -18 119.61 221.14 50.96 o -5 7 -18 25.71 98.07 44.54 o -2 7 -18 305.06 273.64 56.86 o 1 7 -18 49.43 -33.51 40.59 o -7 8 -18 195.48 181.95 46.88 o -4 8 -18 131.42 170.05 42.10 o -1 8 -18 50.31 54.49 36.10 o -6 9 -18 23.88 55.71 34.05 o -3 9 -18 12.45 45.90 32.96 o -1 1 -17 388.24 364.50 39.42 o -3 2 -17 821.44 857.26 49.19 o 0 2 -17 257.92 192.40 24.43 o -5 3 -17 88.36 73.30 26.98 o -2 3 -17 9.01 -21.25 28.19 o 1 3 -17 31.43 79.42 24.25 o -7 4 -17 9.29 49.99 26.56 o -4 4 -17 426.51 395.49 40.93 o -1 4 -17 53.96 41.82 29.15 o 2 4 -17 274.24 239.41 42.40 o -9 5 -17 125.70 175.37 42.92 o -6 5 -17 69.18 90.60 27.79 o -3 5 -17 60.27 63.48 32.83 o 0 5 -17 319.21 295.24 27.02 o 3 5 -17 218.04 184.42 36.67 o -8 6 -17 15.08 0.00 30.10 o -5 6 -17 337.50 349.10 39.96 o -2 6 -17 298.96 323.83 42.00 o 1 6 -17 15.26 -15.94 25.33 o 4 6 -17 122.81 129.44 44.69 o -7 7 -17 230.25 280.39 41.85 o -4 7 -17 54.74 50.81 29.29 o -1 7 -17 149.82 167.75 39.52 o 2 7 -17 30.37 3.95 29.42 o -9 8 -17 37.19 38.55 31.47 o -6 8 -17 51.85 64.57 31.60 o -3 8 -17 129.21 138.44 32.70 o 0 8 -17 47.57 74.33 25.19 o -8 9 -17 124.91 122.36 38.29 o -5 9 -17 22.69 -9.26 34.05 o -2 9 -17 47.28 15.67 41.00 o -4 10 -17 84.26 55.86 32.56 o 0 1 -16 1164.59 1233.66 36.38 o -2 2 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9 -15 11.14 59.66 32.55 o -3 9 -15 266.65 258.89 38.44 o 0 9 -15 41.44 27.72 27.24 o -8 10 -15 191.47 98.54 38.16 o -5 10 -15 132.82 181.64 39.93 o -2 10 -15 86.36 148.50 38.42 o -7 11 -15 34.89 29.83 37.32 o -4 11 -15 106.69 116.22 38.83 o -1 1 -14 898.66 985.35 41.31 o -3 2 -14 3668.80 3579.63 78.64 o 0 2 -14 1560.11 1589.08 38.34 o -5 3 -14 970.94 843.70 44.31 o -2 3 -14 349.54 371.47 30.97 o 1 3 -14 341.60 456.01 33.83 o -7 4 -14 431.43 419.81 38.20 o -4 4 -14 967.15 996.11 45.82 o -1 4 -14 1615.30 1606.90 58.16 o 2 4 -14 71.85 95.91 25.07 o -9 5 -14 282.01 239.42 41.99 o -6 5 -14 378.85 345.53 38.88 o -3 5 -14 183.34 123.36 29.03 o 0 5 -14 438.12 456.41 25.37 o 3 5 -14 882.81 888.81 49.88 o -11 6 -14 132.51 158.20 45.51 o -8 6 -14 227.45 284.09 36.12 o -5 6 -14 365.09 340.05 33.96 o -2 6 -14 903.25 902.11 45.93 o 1 6 -14 415.41 421.67 38.47 o 4 6 -14 296.63 264.23 40.22 o -10 7 -14 44.26 51.63 35.42 o -7 7 -14 911.23 846.53 52.07 o -4 7 -14 360.11 424.19 45.01 o -1 7 -14 395.07 346.48 36.97 o 2 7 -14 282.55 251.82 38.72 o 5 7 -14 57.39 44.41 41.69 o -9 8 -14 205.89 244.66 36.26 o -6 8 -14 184.04 185.50 37.89 o -3 8 -14 896.36 870.13 54.67 o 0 8 -14 335.76 322.21 40.71 o 3 8 -14 44.63 67.16 33.24 o -11 9 -14 84.64 147.82 39.92 o -8 9 -14 332.19 291.68 37.91 o -5 9 -14 464.76 362.23 39.16 o -2 9 -14 4.92 -5.04 32.96 o 1 9 -14 80.66 63.35 37.60 o -10 10 -14 189.44 254.31 44.57 o -7 10 -14 27.45 -9.94 31.06 o -4 10 -14 47.34 103.12 28.88 o -1 10 -14 380.24 369.72 45.69 o -9 11 -14 38.70 47.00 38.69 o -6 11 -14 212.66 219.17 39.80 o -3 11 -14 31.43 50.54 35.42 o -5 12 -14 179.87 263.30 49.20 o 0 1 -13 1275.90 1284.66 31.30 o -2 2 -13 3060.34 3143.30 66.91 o 1 2 -13 4834.34 4717.47 82.63 o -4 3 -13 4361.77 4560.65 84.47 o -1 3 -13 4926.84 4781.65 82.94 o 2 3 -13 670.21 578.68 37.70 o -6 4 -13 2656.86 2573.03 68.87 o -3 4 -13 1241.02 1343.14 48.90 o 0 4 -13 925.81 877.37 31.41 o 3 4 -13 702.88 709.74 51.63 o -8 5 -13 673.65 628.31 47.11 o -5 5 -13 456.78 445.58 37.67 o -2 5 -13 2035.03 2011.84 58.27 o 1 5 -13 737.34 683.53 40.99 o 4 5 -13 1051.22 1034.42 54.28 o -10 6 -13 279.77 304.85 37.36 o -7 6 -13 1644.70 1669.28 60.60 o -4 6 -13 883.34 957.15 46.07 o -1 6 -13 1860.93 2047.48 62.04 o 2 6 -13 1264.55 1120.53 54.06 o 5 6 -13 441.60 421.23 49.11 o -12 7 -13 264.53 227.11 43.49 o -9 7 -13 186.78 193.68 37.89 o -6 7 -13 1024.94 1009.56 48.96 o -3 7 -13 2076.06 1891.97 62.64 o 0 7 -13 1138.85 1178.31 109.99 o 3 7 -13 390.97 409.31 51.01 o -11 8 -13 120.84 83.66 35.15 o -8 8 -13 1113.51 1053.49 53.47 o -5 8 -13 803.84 730.42 48.23 o -2 8 -13 781.80 737.71 47.13 o 1 8 -13 633.83 710.55 58.43 o 4 8 -13 55.23 52.86 36.51 o -10 9 -13 452.94 490.27 58.66 o -7 9 -13 491.34 398.15 40.93 o -4 9 -13 830.79 899.27 52.33 o -1 9 -13 315.12 251.85 48.82 o 2 9 -13 29.87 12.26 29.29 o -9 10 -13 272.02 337.14 53.17 o -6 10 -13 553.66 592.15 57.05 o -3 10 -13 31.48 3.00 41.82 o 0 10 -13 505.21 499.52 37.36 o -11 11 -13 262.09 290.36 44.58 o -8 11 -13 80.92 53.54 39.65 o -5 11 -13 386.61 409.56 50.33 o -2 11 -13 530.73 485.88 51.99 o -7 12 -13 293.33 259.44 42.95 o -4 12 -13 208.35 269.05 52.06 o 0 0 -12 1406.49 1286.38 39.66 o 1 1 -12 1215.27 1227.13 41.67 o -1 2 -12 1049.99 959.41 37.66 o 2 2 -12 3120.38 3046.31 65.83 o -3 3 -12 3821.42 3908.19 72.18 o 0 3 -12 2727.20 2755.11 130.34 o 3 3 -12 583.19 492.30 32.36 o -5 4 -12 1574.05 1627.19 51.04 o -2 4 -12 3420.99 3362.46 66.75 o 1 4 -12 145.87 131.12 23.72 o 4 4 -12 693.24 619.96 39.20 o -7 5 -12 1263.33 1228.66 50.12 o -4 5 -12 63.53 54.63 20.98 o -1 5 -12 1440.17 1478.37 49.09 o 2 5 -12 796.84 744.12 42.36 o 5 5 -12 378.29 421.31 51.28 o -9 6 -12 55.10 5.45 28.88 o -6 6 -12 1191.31 1234.68 49.28 o -3 6 -12 1180.09 1155.78 45.32 o 0 6 -12 315.15 317.88 25.63 o 3 6 -12 939.49 963.13 52.08 o 6 6 -12 359.30 420.01 58.77 o -11 7 -12 141.74 155.62 29.84 o -8 7 -12 467.87 473.08 35.75 o -5 7 -12 560.51 589.51 44.78 o -2 7 -12 1953.87 2069.35 62.76 o 1 7 -12 765.14 747.80 44.40 o 4 7 -12 57.58 47.54 42.78 o -13 8 -12 189.72 153.46 42.93 o -10 8 -12 109.07 116.91 33.93 o -7 8 -12 791.99 780.81 45.09 o -4 8 -12 1876.11 1840.77 62.03 o -1 8 -12 556.70 585.31 43.54 o 2 8 -12 130.73 157.39 42.24 o 5 8 -12 113.63 128.08 44.55 o -12 9 -12 65.84 58.44 42.78 o -9 9 -12 574.32 525.60 45.31 o -6 9 -12 275.59 314.41 40.49 o -3 9 -12 4.22 8.58 21.25 o 0 9 -12 354.86 324.75 28.29 o 3 9 -12 34.77 4.36 43.18 o -11 10 -12 214.48 222.03 41.98 o -8 10 -12 83.75 87.20 40.06 o -5 10 -12 530.27 450.62 39.03 o -2 10 -12 88.27 38.01 25.48 o 1 10 -12 160.64 96.07 37.20 o -10 11 -12 83.19 47.00 44.41 o -7 11 -12 259.87 243.07 39.13 o -4 11 -12 68.61 52.31 28.47 o -1 11 -12 283.49 265.71 43.76 o -9 12 -12 10.51 42.91 35.82 o -6 12 -12 237.27 280.12 38.17 o -3 12 -12 344.84 325.49 44.59 o -8 13 -12 152.48 134.50 42.38 o -5 13 -12 117.18 53.41 47.42 o -1 1 -11 200.90 187.09 19.36 o -3 2 -11 1782.04 1728.26 46.07 o 0 2 -11 844.30 754.84 22.24 o -5 3 -11 481.75 514.58 37.55 o -2 3 -11 102.85 106.57 18.67 o 1 3 -11 94.02 92.53 17.44 o -7 4 -11 474.12 465.16 30.98 o -4 4 -11 606.80 638.99 38.53 o -1 4 -11 1430.31 1300.01 42.26 o 2 4 -11 590.33 549.19 31.55 o -9 5 -11 135.11 157.94 29.44 o -6 5 -11 519.12 467.47 33.04 o -3 5 -11 662.71 603.87 33.07 o 0 5 -11 24.70 16.85 17.30 o 3 5 -11 788.35 663.45 38.54 o -11 6 -11 33.96 64.43 33.92 o -8 6 -11 63.24 35.29 20.16 o -5 6 -11 565.40 502.12 32.36 o -2 6 -11 1333.88 1350.94 46.74 o 1 6 -11 175.98 169.84 28.08 o 4 6 -11 86.43 31.47 33.79 o -13 7 -11 61.08 68.52 35.28 o -10 7 -11 117.85 124.54 30.80 o -7 7 -11 395.93 364.54 30.97 o -4 7 -11 236.76 238.33 32.59 o -1 7 -11 389.48 382.55 31.92 o 2 7 -11 126.51 79.72 25.62 o 5 7 -11 100.70 100.96 33.93 o -12 8 -11 64.69 37.06 39.51 o -9 8 -11 21.38 64.29 24.11 o -6 8 -11 74.56 92.78 23.03 o -3 8 -11 166.31 196.54 26.85 o 0 8 -11 172.79 172.53 23.98 o 3 8 -11 106.95 139.52 38.29 o -11 9 -11 53.67 73.84 31.20 o -8 9 -11 219.45 192.89 35.03 o -5 9 -11 402.26 419.08 35.20 o -2 9 -11 87.44 108.04 28.34 o 1 9 -11 39.56 31.33 39.64 o 4 9 -11 36.70 50.67 35.42 o -10 10 -11 72.59 97.00 37.06 o -7 10 -11 199.11 236.49 32.58 o -4 10 -11 76.95 84.88 27.93 o -1 10 -11 121.46 176.59 32.70 o 2 10 -11 2.71 9.40 39.50 o -12 11 -11 4.18 32.28 36.37 o -9 11 -11 87.90 69.62 34.33 o -6 11 -11 235.22 244.01 42.80 o -3 11 -11 9.68 3.54 25.61 o 0 11 -11 29.59 -6.94 24.58 o -11 12 -11 38.14 67.84 36.92 o -8 12 -11 3.45 4.36 38.14 o -5 12 -11 17.30 29.56 36.37 o -2 12 -11 95.49 38.83 44.69 o -7 13 -11 58.99 40.32 37.74 o -4 13 -11 58.34 31.06 41.82 o 0 1 -10 1259.14 1160.53 25.40 o -2 2 -10 1697.07 1451.87 38.81 o 1 2 -10 903.29 877.73 33.27 o -4 3 -10 789.21 764.86 32.70 o -1 3 -10 3473.84 3642.19 61.15 o 2 3 -10 774.30 708.42 33.23 o -6 4 -10 1847.80 1647.92 47.69 o -3 4 -10 687.64 670.23 30.76 o 0 4 -10 251.38 260.61 18.18 o 3 4 -10 2.20 12.12 19.34 o -8 5 -10 198.93 199.57 26.72 o -5 5 -10 136.60 169.96 20.72 o -2 5 -10 197.02 209.15 24.54 o 1 5 -10 420.94 432.50 30.16 o 4 5 -10 403.21 448.30 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