#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/07/2220767.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_2220767_Fobs loop_ _publ_author_name 'Hanusek, Ji\RS)-S-[1-(3-Chlorophenyl)-2-oxopyrrolidin-3-yl]thiouronium bromide ; _journal_coeditor_code FB2122 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o411 _journal_page_last o412 _journal_volume 65 _journal_year 2009 _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 117.329 _cell_angle_gamma 90.000 _cell_length_a 15.7380 _cell_length_b 6.4250 _cell_length_c 15.0530 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file fb2122Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_F_calc_maximum 268.27 _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 2 0 0 1957.42 2173.15 26.52 o 3 0 0 11241.04 11919.41 184.00 o 4 0 0 1327.99 1331.92 37.82 o 5 0 0 310.98 304.94 9.59 o 6 0 0 17293.70 17464.04 367.62 o 7 0 0 6129.15 5381.03 169.88 o 8 0 0 170.68 163.58 19.90 o 9 0 0 22.36 20.33 14.21 o 10 0 0 1050.00 1018.26 47.08 o 11 0 0 2.36 -4.83 14.27 o 12 0 0 62.23 55.61 11.53 o 13 0 0 280.63 347.87 37.36 o 14 0 0 78.65 128.79 22.09 o 15 0 0 249.40 188.74 65.36 o 16 0 0 86.96 50.91 27.52 o 17 0 0 1.53 44.06 190.09 o 18 0 0 53.39 64.04 50.64 o 1 1 0 138.26 158.67 4.88 o 2 1 0 1596.50 1670.13 21.21 o 3 1 0 527.14 570.68 11.68 o 4 1 0 6839.50 6626.95 166.80 o 5 1 0 1015.16 1007.59 26.38 o 6 1 0 8985.06 9079.70 156.74 o 7 1 0 493.60 497.56 14.58 o 8 1 0 153.20 163.88 9.17 o 9 1 0 1097.31 1111.51 29.63 o 10 1 0 476.76 493.77 18.47 o 11 1 0 1819.77 1682.61 45.21 o 12 1 0 200.14 224.74 18.01 o 13 1 0 147.45 168.68 22.87 o 14 1 0 34.45 32.42 10.92 o 15 1 0 366.16 350.71 21.09 o 16 1 0 289.72 335.41 19.92 o 17 1 0 91.23 92.98 59.99 o 18 1 0 20.47 35.69 86.30 o 0 2 0 736.57 736.85 21.03 o 1 2 0 15145.85 16381.38 163.21 o 2 2 0 19190.26 20217.15 199.64 o 3 2 0 5996.75 6079.34 65.42 o 4 2 0 2170.36 2009.81 26.64 o 5 2 0 9901.84 10065.76 230.07 o 6 2 0 622.55 592.83 33.16 o 7 2 0 92.88 111.31 7.71 o 8 2 0 1363.98 1357.59 37.74 o 9 2 0 637.62 644.85 18.67 o 10 2 0 516.82 501.45 18.76 o 11 2 0 1927.66 1978.58 44.54 o 12 2 0 45.78 61.60 14.89 o 13 2 0 279.46 249.24 18.24 o 14 2 0 24.35 14.40 39.70 o 15 2 0 34.27 19.26 18.58 o 16 2 0 38.13 -5.15 38.48 o 17 2 0 2.86 22.20 39.03 o 1 3 0 1610.09 1694.26 33.49 o 2 3 0 158.68 161.52 10.44 o 3 3 0 52.71 54.73 16.65 o 4 3 0 1330.63 1218.75 22.95 o 5 3 0 24.20 31.24 9.69 o 6 3 0 96.56 134.12 11.14 o 7 3 0 3155.01 3335.69 79.97 o 8 3 0 1816.41 1620.63 104.98 o 9 3 0 1671.20 1637.09 58.27 o 10 3 0 299.66 289.80 12.83 o 11 3 0 433.00 418.53 21.74 o 12 3 0 589.64 628.04 34.12 o 13 3 0 91.62 87.47 19.17 o 14 3 0 436.13 444.49 34.28 o 15 3 0 293.62 309.13 188.84 o 16 3 0 1.91 -24.66 54.28 o 0 4 0 2742.89 2836.11 129.57 o 1 4 0 622.55 693.67 20.92 o 2 4 0 461.95 453.07 27.72 o 3 4 0 3117.76 3208.35 59.71 o 4 4 0 1877.02 1778.33 65.94 o 5 4 0 7.78 -8.04 12.52 o 6 4 0 33.89 42.24 11.82 o 7 4 0 84.15 82.05 11.59 o 8 4 0 203.82 202.32 24.64 o 9 4 0 932.16 915.98 77.12 o 10 4 0 301.24 297.57 21.79 o 11 4 0 18.20 14.92 14.71 o 12 4 0 210.82 182.62 30.34 o 13 4 0 129.93 109.76 40.77 o 14 4 0 10.40 44.78 48.69 o 15 4 0 3.27 -65.85 51.07 o 1 5 0 61.64 79.37 21.71 o 2 5 0 1224.59 1207.43 30.53 o 3 5 0 181.09 261.34 25.68 o 4 5 0 573.47 625.99 23.75 o 5 5 0 1350.87 1456.96 33.71 o 6 5 0 3458.17 3444.76 56.12 o 7 5 0 1920.98 1961.74 46.03 o 8 5 0 33.71 60.90 24.68 o 9 5 0 558.41 533.76 42.12 o 10 5 0 1026.92 914.70 98.43 o 11 5 0 960.44 873.76 103.27 o 12 5 0 579.99 486.82 57.22 o 13 5 0 592.50 405.36 118.97 o 14 5 0 25.40 161.96 120.57 o 0 6 0 7.97 20.70 25.36 o 1 6 0 67.69 93.73 41.93 o 2 6 0 130.08 69.91 17.38 o 3 6 0 720.48 596.17 28.31 o 4 6 0 2.38 27.38 16.35 o 5 6 0 1.85 14.66 37.99 o 6 6 0 150.39 193.00 31.03 o 7 6 0 7.61 18.16 19.94 o 8 6 0 100.53 94.40 21.23 o 9 6 0 228.98 251.53 76.57 o 10 6 0 193.72 260.81 34.90 o 11 6 0 105.39 113.12 33.23 o 12 6 0 59.36 49.08 72.40 o 1 7 0 70.21 25.77 66.18 o 2 7 0 113.39 75.50 32.45 o 3 7 0 192.52 198.35 48.23 o 4 7 0 53.42 -75.08 50.05 o 5 7 0 80.25 76.99 31.51 o 6 7 0 411.74 413.15 68.40 o 7 7 0 111.72 122.19 113.94 o 8 7 0 591.67 693.49 93.26 o 9 7 0 584.72 685.14 99.89 o 0 8 0 216.82 296.46 77.86 o 1 8 0 135.10 55.73 127.44 o 2 8 0 243.65 295.95 120.92 o 3 8 0 510.59 557.02 62.60 o 4 8 0 260.52 231.20 47.85 o 5 8 0 79.23 104.14 80.90 o -18 1 1 100.39 139.93 79.94 o -17 1 1 40.92 -62.01 41.34 o -16 1 1 303.40 288.75 33.17 o -15 1 1 248.23 272.65 39.06 o -14 1 1 524.82 542.32 30.72 o -13 1 1 995.33 1034.54 48.48 o -12 1 1 1958.50 1825.54 67.56 o -11 1 1 237.38 216.92 19.16 o -10 1 1 627.00 626.97 15.03 o -9 1 1 1031.34 1048.99 19.91 o -8 1 1 86.75 77.18 11.47 o -7 1 1 4088.68 4433.38 73.54 o -6 1 1 2.55 -6.03 8.11 o -5 1 1 1957.39 1871.25 32.97 o -4 1 1 4147.98 4099.49 45.41 o -3 1 1 4035.76 4051.66 45.70 o -2 1 1 3553.89 3656.88 39.12 o -1 1 1 9341.57 9474.90 101.49 o 0 1 1 1859.98 2039.35 25.58 o 1 1 1 1104.95 1256.18 20.43 o 2 1 1 12596.13 13290.74 238.22 o 3 1 1 8863.39 8781.24 256.27 o 4 1 1 4515.24 4374.37 290.02 o 5 1 1 8055.28 8219.85 173.61 o 6 1 1 3908.32 3811.94 64.04 o 7 1 1 3321.81 3313.28 61.02 o 8 1 1 6813.81 6582.04 126.01 o 9 1 1 4808.32 4585.14 95.75 o 10 1 1 852.87 928.61 17.64 o 11 1 1 1833.76 1836.60 34.61 o 12 1 1 974.10 944.71 26.43 o 13 1 1 14.57 -4.35 12.16 o 14 1 1 273.29 300.56 16.43 o 15 1 1 331.05 369.08 30.21 o 16 1 1 23.88 28.11 20.32 o 17 1 1 3.98 -22.00 24.83 o -18 2 1 48.84 41.52 30.21 o -17 2 1 35.53 14.64 81.87 o -16 2 1 54.41 19.69 20.76 o -15 2 1 113.56 33.43 19.51 o -14 2 1 23.04 54.66 21.25 o -13 2 1 200.21 275.24 19.69 o -12 2 1 700.65 702.86 20.21 o -11 2 1 949.17 943.12 22.10 o -10 2 1 923.66 1009.16 37.02 o -9 2 1 170.23 159.00 12.05 o -8 2 1 24.19 28.55 8.35 o -7 2 1 1293.54 1107.76 31.03 o -6 2 1 3044.86 2936.06 63.74 o -5 2 1 7017.50 7244.53 82.54 o -4 2 1 8364.85 8634.46 96.63 o -3 2 1 129.84 140.94 11.16 o -2 2 1 20.25 33.87 6.58 o -1 2 1 5976.84 6278.83 69.12 o 0 2 1 6865.26 7322.13 83.93 o 1 2 1 3380.72 3375.18 43.30 o 2 2 1 4753.40 4675.56 61.52 o 3 2 1 767.48 695.52 15.01 o 4 2 1 3712.67 4029.00 77.65 o 5 2 1 217.16 294.22 10.16 o 6 2 1 1246.89 1154.06 44.82 o 7 2 1 76.15 66.00 8.39 o 8 2 1 369.63 372.29 11.33 o 9 2 1 526.25 561.11 18.47 o 10 2 1 1069.69 1061.56 18.28 o 11 2 1 319.39 326.11 20.04 o 12 2 1 302.93 252.06 21.70 o 13 2 1 111.59 93.49 16.53 o 14 2 1 6.15 -0.38 26.35 o 15 2 1 10.64 31.25 27.86 o 16 2 1 1.16 -4.39 56.07 o 17 2 1 143.08 205.66 39.47 o -17 3 1 155.24 191.05 57.22 o -16 3 1 132.40 191.21 41.87 o -15 3 1 192.67 291.83 48.99 o -14 3 1 56.03 56.32 30.98 o -13 3 1 42.61 38.78 26.58 o -12 3 1 818.89 788.78 28.41 o -11 3 1 1290.82 1195.38 50.38 o -10 3 1 1223.56 1215.56 35.43 o -9 3 1 125.51 113.61 22.13 o -8 3 1 886.31 887.30 21.00 o -7 3 1 421.96 421.21 26.58 o -6 3 1 1090.90 1086.09 30.19 o -5 3 1 681.91 681.92 17.24 o -4 3 1 244.91 255.11 22.52 o -3 3 1 524.93 496.71 19.34 o -2 3 1 79.24 93.44 9.77 o -1 3 1 331.01 318.94 12.60 o 0 3 1 4114.79 4040.16 49.90 o 1 3 1 2671.05 2810.21 38.19 o 2 3 1 1606.11 1687.86 26.80 o 3 3 1 3591.35 3937.09 49.17 o 4 3 1 1298.73 1211.52 23.82 o 5 3 1 1685.84 1729.58 51.11 o 6 3 1 5706.65 5621.74 137.90 o 7 3 1 6055.12 5768.01 303.46 o 8 3 1 25.71 6.65 9.17 o 9 3 1 547.60 535.99 20.47 o 10 3 1 173.56 203.96 12.05 o 11 3 1 457.91 465.41 18.64 o 12 3 1 626.05 629.08 18.33 o 13 3 1 853.49 910.53 39.86 o 14 3 1 38.49 50.27 55.19 o 15 3 1 148.69 105.24 36.08 o 16 3 1 1.58 -66.98 95.69 o -16 4 1 53.29 -30.04 43.12 o -15 4 1 259.42 393.40 45.42 o -14 4 1 23.09 -8.58 37.96 o -13 4 1 32.57 25.27 29.44 o -12 4 1 853.92 794.70 43.00 o -11 4 1 107.45 121.45 11.72 o -10 4 1 292.87 297.62 15.80 o -9 4 1 4685.37 4608.34 104.11 o -8 4 1 653.58 653.20 21.06 o -7 4 1 243.04 241.44 21.35 o -6 4 1 3169.78 3235.43 49.34 o -5 4 1 2994.19 2910.96 53.16 o -4 4 1 1540.70 1563.50 31.99 o -3 4 1 8816.36 8853.83 107.90 o -2 4 1 12533.57 12763.04 148.21 o -1 4 1 2813.09 2808.83 54.65 o 0 4 1 3171.95 3186.90 48.76 o 1 4 1 1440.41 1393.27 27.20 o 2 4 1 968.52 989.42 22.54 o 3 4 1 116.65 96.37 22.27 o 4 4 1 1380.50 1349.52 28.45 o 5 4 1 1861.91 1922.02 33.53 o 6 4 1 144.10 126.03 15.60 o 7 4 1 28.45 -11.29 13.69 o 8 4 1 191.71 220.95 13.85 o 9 4 1 729.25 651.81 34.78 o 10 4 1 21.91 54.85 13.43 o 11 4 1 60.58 49.17 22.81 o 12 4 1 87.60 51.62 29.85 o 13 4 1 276.64 258.71 34.09 o 14 4 1 9.19 8.56 45.71 o 15 4 1 213.57 247.47 53.44 o -14 5 1 29.49 15.07 91.60 o -13 5 1 196.69 145.98 135.92 o -12 5 1 5.81 -19.42 39.25 o -11 5 1 24.15 25.32 14.87 o -10 5 1 203.43 237.75 20.95 o -9 5 1 42.13 16.17 20.93 o -8 5 1 301.05 338.14 19.25 o -7 5 1 61.87 61.59 15.98 o -6 5 1 258.21 299.97 18.27 o -5 5 1 16.25 57.59 23.02 o -4 5 1 98.38 104.73 18.88 o -3 5 1 1020.84 986.07 43.25 o -2 5 1 264.12 295.96 19.06 o -1 5 1 309.21 308.92 18.85 o 0 5 1 4.74 13.81 15.66 o 1 5 1 19.90 -12.58 18.58 o 2 5 1 765.11 749.28 24.95 o 3 5 1 266.84 287.39 17.73 o 4 5 1 19.02 44.05 19.50 o 5 5 1 458.65 484.72 26.32 o 6 5 1 85.18 84.86 38.13 o 7 5 1 140.13 135.41 16.89 o 8 5 1 60.32 70.08 27.61 o 9 5 1 267.65 288.58 18.95 o 10 5 1 18.85 1.92 18.43 o 11 5 1 54.99 22.53 20.10 o 12 5 1 38.57 28.91 37.63 o 13 5 1 74.18 82.85 49.51 o 14 5 1 0.03 -10.10 120.01 o -13 6 1 12.12 8.85 114.38 o -12 6 1 25.47 -25.94 37.52 o -11 6 1 371.31 359.15 69.43 o -10 6 1 342.97 365.64 38.33 o -9 6 1 647.32 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o 4 7 1 9.22 31.05 37.20 o 5 7 1 597.18 545.44 137.98 o 6 7 1 545.64 471.87 53.71 o 7 7 1 90.88 239.23 76.47 o 8 7 1 11.28 -116.56 77.70 o 9 7 1 2.88 57.94 76.96 o -5 8 1 617.67 811.89 93.35 o -4 8 1 532.89 545.52 70.52 o -3 8 1 298.71 369.58 98.67 o -2 8 1 231.33 160.60 53.15 o -1 8 1 183.48 243.17 54.35 o 0 8 1 851.63 695.71 66.15 o 1 8 1 582.72 425.63 119.19 o 2 8 1 348.30 254.26 56.18 o 3 8 1 46.51 -0.98 49.22 o 4 8 1 26.67 56.34 75.82 o -18 0 2 254.09 253.34 47.95 o -17 0 2 171.67 171.90 74.16 o -16 0 2 29.51 56.04 27.37 o -15 0 2 224.22 270.72 29.00 o -14 0 2 1365.36 1159.29 46.64 o -13 0 2 45.34 -16.97 24.20 o -12 0 2 1525.93 1363.02 97.21 o -11 0 2 6686.24 6067.25 140.94 o -10 0 2 2623.60 2389.54 59.80 o -9 0 2 1071.60 1064.95 27.72 o -8 0 2 62.35 39.56 11.81 o -7 0 2 7064.95 7154.15 131.09 o -6 0 2 8395.37 7994.61 162.92 o -5 0 2 45569.11 43043.32 416.68 o -4 0 2 71970.42 65742.35 1234.20 o -3 0 2 3182.16 3139.68 64.06 o -2 0 2 330.39 270.75 11.33 o 0 0 2 191.18 221.02 17.11 o 1 0 2 562.36 624.56 50.70 o 2 0 2 1309.29 1182.05 51.25 o 3 0 2 520.42 473.15 24.13 o 4 0 2 27.80 12.46 9.33 o 5 0 2 597.39 644.34 17.48 o 6 0 2 1524.21 1426.93 42.28 o 7 0 2 4628.87 4791.08 100.10 o 8 0 2 55.93 47.71 20.17 o 9 0 2 153.58 128.66 15.78 o 10 0 2 1629.14 1538.43 45.40 o 11 0 2 264.04 223.39 33.34 o 12 0 2 819.51 763.76 59.53 o 13 0 2 1222.45 1151.95 33.23 o 14 0 2 113.30 101.08 18.81 o 15 0 2 51.58 30.19 16.04 o 16 0 2 464.76 501.05 80.83 o 17 0 2 316.58 520.79 78.70 o -18 1 2 4.52 -21.72 44.11 o -17 1 2 160.32 187.69 62.64 o -16 1 2 52.05 64.25 15.22 o -15 1 2 633.54 624.73 21.34 o -14 1 2 320.31 318.96 20.64 o -13 1 2 303.22 326.96 28.63 o -12 1 2 15.11 14.71 10.77 o -11 1 2 441.61 459.81 27.50 o -10 1 2 350.51 359.75 12.35 o -9 1 2 3164.38 3040.04 69.13 o -8 1 2 2554.10 2554.94 42.52 o -7 1 2 1252.52 1279.46 29.15 o -6 1 2 1.23 -0.21 9.13 o -5 1 2 543.58 557.43 16.05 o -3 1 2 1240.06 1312.23 16.43 o -2 1 2 973.55 985.19 14.00 o -1 1 2 1385.49 1296.35 22.88 o 0 1 2 32.52 58.17 15.48 o 1 1 2 6812.85 6710.81 74.81 o 2 1 2 313.78 288.27 13.55 o 3 1 2 3524.76 3651.40 104.03 o 4 1 2 4130.82 4112.41 68.84 o 5 1 2 21.14 42.92 6.82 o 6 1 2 48.99 102.73 10.58 o 7 1 2 13.52 35.38 15.68 o 8 1 2 2.53 3.64 11.12 o 9 1 2 60.25 80.86 18.14 o 10 1 2 1609.37 1647.65 52.31 o 11 1 2 1339.98 1329.70 31.55 o 12 1 2 335.46 318.90 13.52 o 13 1 2 30.81 31.25 20.92 o 14 1 2 1.53 -0.62 13.98 o 15 1 2 45.96 87.92 23.23 o 16 1 2 3.83 7.82 23.66 o -18 2 2 2.08 4.68 38.25 o -17 2 2 35.43 68.23 29.46 o -16 2 2 327.12 304.76 27.86 o -15 2 2 146.82 172.27 21.53 o -14 2 2 175.80 165.74 20.99 o -13 2 2 492.85 521.87 31.56 o -12 2 2 627.63 679.04 18.71 o -11 2 2 384.75 397.34 23.89 o -10 2 2 1149.93 1154.09 23.24 o -9 2 2 3402.96 3310.33 107.50 o -8 2 2 3272.09 3083.56 96.70 o -7 2 2 4531.09 4375.97 119.80 o -6 2 2 6040.34 6169.93 66.88 o -5 2 2 5416.37 5728.93 67.05 o -4 2 2 782.75 730.27 14.02 o -3 2 2 13807.78 14351.53 156.12 o -2 2 2 4441.44 4675.17 57.10 o -1 2 2 2279.66 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