#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/41/2234196.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_2234196_Fobs loop_ _publ_author_name 'Shahwar, Durre' 'Tahir, M. Nawaz' 'Chohan, Muhammad Mansha' 'Ahmad, Naeem' 'Raza, M. Asam' _publ_section_title ; 3-Acetyl-1-(3-chlorophenyl)thiourea ; _journal_coeditor_code GK2470 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1189 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 122.651 _cell_angle_gamma 90.000 _cell_length_a 28.3980 _cell_length_b 4.1768 _cell_length_c 20.2635 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.8380 _[local]_cod_data_source_file gk2470Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TUM6A_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 284.59 _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' '-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 4 0 0 5632.05 5374.12 136.25 o 6 0 0 20218.76 19443.76 277.58 o 8 0 0 1514.29 1307.07 24.41 o 10 0 0 531.25 478.92 17.81 o 12 0 0 1102.58 1190.30 25.85 o 14 0 0 4221.40 4116.70 72.73 o 16 0 0 3870.44 3802.99 69.65 o 18 0 0 1816.11 1914.01 43.32 o 20 0 0 10378.02 10401.04 276.27 o 22 0 0 2863.43 2989.83 104.12 o 24 0 0 543.09 597.88 59.12 o 26 0 0 666.44 597.88 61.62 o 28 0 0 141.74 184.03 39.97 o 1 1 0 757.00 861.84 19.43 o 3 1 0 18020.44 18591.04 191.15 o 5 1 0 34.26 18.43 2.60 o 7 1 0 20842.82 21568.64 237.62 o 9 1 0 6542.65 6564.98 83.21 o 11 1 0 146.43 173.15 8.02 o 13 1 0 11467.33 11398.83 150.74 o 15 1 0 1691.06 1772.59 32.72 o 17 1 0 2.59 -2.92 5.26 o 19 1 0 2871.11 2874.21 57.55 o 21 1 0 773.07 750.06 26.68 o 23 1 0 2372.57 2374.57 81.33 o 25 1 0 0.88 -4.55 15.28 o 27 1 0 874.12 978.33 125.32 o 2 2 0 367.42 352.68 12.95 o 4 2 0 590.35 626.81 16.71 o 6 2 0 4420.71 4499.16 67.33 o 8 2 0 1094.62 1106.91 20.96 o 10 2 0 395.04 344.37 10.61 o 12 2 0 107.61 114.95 7.32 o 14 2 0 4.28 3.62 5.17 o 16 2 0 2483.76 2429.55 40.79 o 18 2 0 1396.25 1427.93 39.37 o 20 2 0 685.42 729.39 23.55 o 22 2 0 751.24 735.43 27.74 o 24 2 0 32.15 41.56 22.16 o 26 2 0 221.13 297.28 47.46 o 3 3 0 752.41 751.11 57.46 o 5 3 0 9.74 -1.37 3.83 o 7 3 0 563.45 568.85 15.43 o 9 3 0 3.39 -3.74 5.11 o 11 3 0 1203.48 1204.55 26.40 o 13 3 0 2470.60 2522.98 46.42 o 15 3 0 255.56 250.30 14.51 o 17 3 0 11.52 2.48 7.30 o 19 3 0 728.74 757.23 30.65 o 21 3 0 348.73 348.42 24.37 o 4 4 0 130.20 110.75 14.16 o 6 4 0 177.38 172.47 10.64 o 8 4 0 0.54 -8.17 5.45 o 10 4 0 146.72 149.55 10.08 o 12 4 0 83.53 62.96 8.53 o 14 4 0 49.26 42.02 8.33 o 16 4 0 27.37 28.73 10.54 o -27 1 1 3.14 22.74 17.95 o -25 1 1 243.23 291.01 30.32 o -23 1 1 164.40 162.96 18.99 o -21 1 1 110.94 103.53 12.06 o -19 1 1 1570.88 1628.53 30.53 o -17 1 1 2061.59 2047.40 32.43 o -15 1 1 3195.39 3438.15 48.45 o -13 1 1 6.77 0.79 4.08 o -11 1 1 7.24 2.18 3.23 o -9 1 1 254.90 160.68 6.08 o -7 1 1 231.83 252.91 10.46 o -5 1 1 270.30 225.21 5.55 o -3 1 1 3062.78 3304.33 38.23 o -1 1 1 34563.27 34053.89 465.76 o 1 1 1 1974.29 1837.15 22.52 o 3 1 1 1215.83 1141.07 14.98 o 5 1 1 1104.80 1045.60 14.91 o 7 1 1 1626.24 1724.52 23.43 o 9 1 1 1242.29 1293.51 21.39 o 11 1 1 1485.24 1769.25 27.93 o 13 1 1 0.98 0.20 4.54 o 15 1 1 654.35 689.13 19.39 o 17 1 1 1881.98 1908.96 39.03 o 19 1 1 739.03 798.05 30.33 o 21 1 1 48.68 60.37 17.66 o 23 1 1 33.87 22.68 17.36 o 25 1 1 38.73 28.52 14.43 o 27 1 1 328.83 354.22 29.61 o -26 2 1 128.67 82.59 22.01 o -24 2 1 56.29 65.94 14.99 o -22 2 1 481.26 474.73 20.93 o -20 2 1 405.60 396.21 18.26 o -18 2 1 128.68 121.15 9.55 o -16 2 1 1869.62 1896.58 34.89 o -14 2 1 117.22 108.48 6.92 o -12 2 1 2139.06 2387.80 31.19 o -10 2 1 7.00 0.36 3.82 o -8 2 1 45.16 36.01 5.03 o -6 2 1 795.77 911.90 18.17 o -4 2 1 550.87 619.27 12.53 o -2 2 1 3617.90 3382.32 69.14 o 0 2 1 2809.80 2710.44 46.60 o 2 2 1 227.64 344.75 9.51 o 4 2 1 45.55 34.14 4.36 o 6 2 1 10.44 -0.49 2.80 o 8 2 1 6679.40 6745.54 81.14 o 10 2 1 973.68 956.25 18.30 o 12 2 1 26.80 22.28 8.46 o 14 2 1 3574.97 3627.15 53.93 o 16 2 1 33.27 31.71 9.14 o 18 2 1 1556.53 1575.72 38.68 o 20 2 1 308.74 304.38 28.24 o 22 2 1 318.45 300.31 31.72 o 24 2 1 0.02 -5.98 12.00 o -23 3 1 224.56 219.49 21.22 o -21 3 1 73.04 73.31 14.12 o -19 3 1 51.90 58.77 12.38 o -17 3 1 102.36 95.74 10.18 o -15 3 1 0.69 -9.34 6.23 o -13 3 1 2226.61 2157.77 40.71 o -11 3 1 32.00 23.59 7.49 o -9 3 1 1500.07 1468.47 32.69 o -7 3 1 665.97 620.27 15.99 o -5 3 1 128.41 115.19 6.56 o -1 3 1 101.79 97.43 10.83 o 1 3 1 4130.31 4779.11 102.70 o 3 3 1 5.96 19.83 6.40 o 5 3 1 1427.93 1423.12 38.48 o 7 3 1 2314.00 2519.07 62.77 o 9 3 1 96.04 95.13 7.96 o 11 3 1 585.32 554.34 20.60 o 13 3 1 13.07 6.13 9.15 o 15 3 1 160.82 133.38 12.86 o 17 3 1 111.54 97.74 16.46 o 19 3 1 0.44 3.03 10.69 o 21 3 1 1611.33 1725.81 51.04 o -16 4 1 168.38 167.48 15.70 o -14 4 1 57.36 40.67 8.26 o -12 4 1 4.96 -1.14 5.85 o -10 4 1 9.06 7.49 7.26 o -8 4 1 50.43 57.12 7.61 o -6 4 1 777.97 759.76 24.43 o 0 4 1 182.74 190.69 16.65 o 2 4 1 235.97 243.98 19.15 o 4 4 1 25.46 22.13 8.18 o 6 4 1 21.30 20.56 6.34 o 8 4 1 335.09 352.79 12.91 o 10 4 1 11.19 7.25 6.32 o 12 4 1 344.33 337.17 15.68 o 14 4 1 200.99 220.74 14.12 o 16 4 1 16.61 25.81 10.09 o -28 0 2 1328.73 1482.22 89.10 o -26 0 2 1.32 -12.49 21.65 o -24 0 2 84.94 54.96 24.98 o -22 0 2 1869.29 1844.60 55.28 o -20 0 2 4391.25 4404.28 81.89 o -18 0 2 2914.59 2819.57 48.76 o -16 0 2 3585.10 3332.26 53.54 o -14 0 2 15.08 1.86 4.25 o -12 0 2 3975.37 4054.63 67.79 o -10 0 2 1982.19 1927.42 28.55 o -8 0 2 25902.61 25755.06 347.16 o -6 0 2 553.44 467.35 17.09 o -4 0 2 11196.53 10581.50 168.57 o -2 0 2 3490.84 2259.13 67.45 o 0 0 2 8857.84 8674.10 171.98 o 2 0 2 4179.19 3916.35 62.77 o 4 0 2 6336.82 6374.51 160.06 o 6 0 2 2681.78 2592.10 50.12 o 8 0 2 31012.59 30094.39 430.19 o 10 0 2 22393.34 23801.26 412.62 o 12 0 2 21115.38 20043.01 506.35 o 14 0 2 3722.04 3418.92 121.96 o 16 0 2 1666.25 1496.31 76.96 o 18 0 2 190.61 201.30 28.38 o 20 0 2 1345.80 1321.73 65.35 o 22 0 2 3204.13 3146.80 134.07 o 24 0 2 33.52 46.63 26.65 o 26 0 2 314.50 411.36 54.96 o -29 1 2 1850.90 1944.51 158.21 o -27 1 2 160.28 207.74 29.14 o -25 1 2 456.99 492.34 52.04 o -23 1 2 1265.38 1287.27 42.12 o -21 1 2 3562.87 3536.74 80.08 o -19 1 2 581.42 574.91 14.97 o -17 1 2 2871.86 2962.34 41.84 o -15 1 2 9704.10 9287.05 105.32 o -13 1 2 4.55 2.89 3.37 o -11 1 2 1608.60 1617.32 22.09 o -9 1 2 14937.18 14989.83 160.87 o -7 1 2 326.27 332.57 7.10 o -5 1 2 50886.58 51275.29 465.48 o -3 1 2 13009.82 13456.96 164.65 o -1 1 2 5365.79 5468.12 62.76 o 1 1 2 6707.62 6884.76 68.05 o 3 1 2 3584.31 3625.37 35.89 o 5 1 2 16850.21 17238.34 165.08 o 7 1 2 49.06 70.47 4.33 o 9 1 2 1059.62 1356.23 19.53 o 11 1 2 949.21 1051.89 18.53 o 13 1 2 401.19 452.29 12.59 o 15 1 2 6042.20 5935.19 72.51 o 17 1 2 807.76 731.08 33.90 o 19 1 2 811.23 786.67 27.10 o 21 1 2 1172.66 1171.73 41.79 o 23 1 2 210.86 260.25 23.77 o 25 1 2 162.47 165.90 21.67 o -26 2 2 25.50 27.08 16.20 o -24 2 2 166.33 156.19 17.74 o -22 2 2 1511.13 1593.14 39.81 o -20 2 2 161.82 158.41 13.71 o -18 2 2 597.28 567.76 19.65 o -16 2 2 3714.38 3739.46 54.88 o -14 2 2 4822.85 4955.70 62.31 o -12 2 2 532.33 573.95 23.09 o -10 2 2 22.87 10.59 3.93 o -8 2 2 17562.52 18737.99 211.53 o -6 2 2 1239.01 1355.70 25.60 o -4 2 2 3797.66 4162.92 70.17 o -2 2 2 282.21 260.43 21.65 o 0 2 2 2257.96 2588.76 39.94 o 2 2 2 38.20 26.87 7.69 o 4 2 2 1403.12 1406.73 29.03 o 6 2 2 2378.61 2403.34 35.76 o 8 2 2 3769.55 3895.10 50.36 o 10 2 2 50.94 35.82 5.18 o 12 2 2 1575.72 1604.39 26.80 o 14 2 2 4972.68 5147.84 72.65 o 16 2 2 928.50 925.14 32.77 o 18 2 2 237.45 217.72 16.42 o 20 2 2 326.25 295.25 22.51 o 22 2 2 400.08 414.37 35.27 o 24 2 2 31.07 44.42 20.26 o -23 3 2 115.80 109.57 16.55 o -21 3 2 259.15 237.49 19.88 o -19 3 2 167.44 160.23 15.89 o -17 3 2 1.30 -0.29 6.45 o -15 3 2 1750.94 1777.70 36.65 o -13 3 2 9.25 -5.08 6.92 o -11 3 2 209.41 201.89 12.68 o -9 3 2 414.29 394.99 13.70 o -7 3 2 433.75 441.62 12.81 o -5 3 2 807.15 840.18 24.98 o -3 3 2 1562.45 1550.33 57.04 o -1 3 2 31.98 15.82 9.16 o 1 3 2 114.12 128.60 8.57 o 3 3 2 211.48 200.57 13.50 o 5 3 2 1018.98 905.01 34.56 o 7 3 2 868.46 944.21 19.07 o 9 3 2 573.27 635.21 19.59 o 11 3 2 278.93 304.75 16.73 o 13 3 2 213.11 212.21 15.35 o 15 3 2 179.76 173.94 15.44 o 17 3 2 156.43 150.40 24.98 o 19 3 2 30.56 36.65 12.86 o 21 3 2 252.34 261.48 23.26 o -18 4 2 8.19 14.53 10.12 o -16 4 2 4.36 3.50 6.91 o -14 4 2 52.52 75.06 10.63 o -12 4 2 13.84 6.60 7.30 o -10 4 2 111.33 91.64 10.78 o -8 4 2 228.41 224.09 14.42 o -6 4 2 0.58 4.58 5.89 o -4 4 2 234.76 233.16 19.15 o -2 4 2 36.31 32.48 9.99 o 0 4 2 13.58 9.99 8.33 o 2 4 2 0.22 -0.83 8.33 o 4 4 2 206.86 190.83 26.65 o 6 4 2 61.16 52.16 11.00 o 8 4 2 40.97 36.17 6.47 o 10 4 2 671.16 612.27 21.81 o 12 4 2 281.60 272.41 14.70 o 14 4 2 216.63 223.14 16.11 o -29 1 3 229.69 228.33 29.37 o -27 1 3 0.45 9.99 16.49 o -25 1 3 141.44 96.97 20.75 o -23 1 3 0.76 -8.44 7.22 o -21 1 3 5446.89 5375.42 80.94 o -19 1 3 193.39 203.36 9.73 o -17 1 3 656.09 601.76 14.52 o -15 1 3 3636.50 3406.10 43.60 o -13 1 3 780.14 938.21 16.94 o -11 1 3 1386.25 1548.91 23.60 o -9 1 3 4246.72 4376.68 46.95 o -7 1 3 8509.20 8763.54 78.76 o -5 1 3 11972.60 12107.44 105.03 o -3 1 3 35886.14 35952.29 345.80 o -1 1 3 9309.10 9373.70 92.21 o 1 1 3 5029.63 5123.19 48.14 o 3 1 3 48.31 46.83 2.86 o 5 1 3 1566.83 1558.82 19.15 o 7 1 3 483.52 523.71 10.79 o 9 1 3 745.51 856.50 15.20 o 11 1 3 233.46 261.01 9.61 o 13 1 3 382.47 332.56 11.52 o 15 1 3 445.04 455.82 14.38 o 17 1 3 545.64 564.23 35.82 o 19 1 3 1914.91 1744.67 53.23 o 21 1 3 108.91 81.16 15.81 o 23 1 3 29.63 3.84 12.86 o 25 1 3 8.16 11.22 14.32 o -28 2 3 256.43 239.82 44.13 o -26 2 3 219.33 240.47 27.85 o -24 2 3 212.39 232.26 17.92 o -22 2 3 733.85 737.05 26.27 o -20 2 3 89.87 84.35 11.08 o -18 2 3 0.56 -2.18 5.69 o -16 2 3 785.59 828.10 19.70 o -14 2 3 1282.00 1280.14 24.56 o -12 2 3 871.18 913.75 18.65 o -10 2 3 4662.95 4729.30 64.53 o -8 2 3 2555.19 2573.29 34.00 o -6 2 3 189.70 135.97 5.30 o -4 2 3 552.35 504.38 17.43 o -2 2 3 3411.06 3865.41 57.54 o 0 2 3 2.93 6.51 3.71 o 2 2 3 1.99 -6.05 4.04 o 4 2 3 0.13 -2.54 2.85 o 6 2 3 1423.27 1207.38 32.03 o 8 2 3 1425.05 1558.43 25.14 o 10 2 3 331.04 395.54 12.40 o 12 2 3 338.14 302.39 12.94 o 14 2 3 0.73 10.67 8.15 o 16 2 3 77.71 52.69 11.06 o 18 2 3 470.87 432.71 44.04 o 20 2 3 96.35 98.05 29.14 o 22 2 3 305.88 342.72 32.96 o -23 3 3 61.23 69.53 14.55 o -21 3 3 369.26 366.61 22.84 o -19 3 3 87.05 80.88 12.78 o -17 3 3 364.41 348.84 23.09 o -15 3 3 663.52 681.61 24.14 o -13 3 3 9.86 3.67 7.01 o -11 3 3 388.07 352.98 15.37 o -9 3 3 107.43 104.62 7.43 o -7 3 3 114.23 114.93 7.69 o -5 3 3 925.65 1025.67 71.20 o -3 3 3 95.72 121.93 11.24 o -1 3 3 1706.89 1605.09 80.77 o 1 3 3 287.85 293.64 15.58 o 3 3 3 133.22 167.68 13.61 o 5 3 3 96.37 96.42 7.30 o 7 3 3 44.20 33.85 6.27 o 9 3 3 236.02 207.78 12.01 o 11 3 3 1118.11 1218.95 33.54 o 13 3 3 1619.04 1689.06 58.21 o 15 3 3 86.52 91.26 24.06 o 17 3 3 35.29 34.94 15.40 o 19 3 3 211.47 256.79 27.51 o -18 4 3 34.11 27.13 10.44 o -16 4 3 51.15 42.78 8.39 o -14 4 3 142.75 161.79 13.39 o -12 4 3 27.51 16.39 7.66 o -10 4 3 52.22 107.67 38.33 o -8 4 3 1375.53 1427.80 38.74 o -6 4 3 42.95 24.98 11.66 o -4 4 3 37.27 33.31 10.83 o -2 4 3 712.11 748.60 35.81 o 0 4 3 386.24 426.35 27.48 o 2 4 3 40.38 29.98 11.66 o 4 4 3 0.50 -4.80 7.59 o 6 4 3 865.46 884.63 20.56 o 8 4 3 171.02 172.11 10.47 o 10 4 3 499.85 485.61 17.68 o 12 4 3 336.72 366.52 16.85 o 14 4 3 40.55 25.36 10.63 o -30 0 4 1848.87 4226.82 210.67 o -28 0 4 1088.21 1107.50 74.94 o -26 0 4 61.34 89.10 26.65 o -24 0 4 4333.76 4256.79 159.88 o -22 0 4 13551.20 13277.56 318.53 o -20 0 4 233.67 196.27 13.90 o -18 0 4 525.61 477.91 18.56 o -16 0 4 12485.57 12445.78 193.76 o -14 0 4 7111.95 7289.59 117.45 o -12 0 4 4980.38 5015.71 76.04 o -10 0 4 886.48 684.61 15.67 o -8 0 4 14304.65 14064.08 226.57 o -6 0 4 3157.70 2517.68 45.33 o -4 0 4 28125.62 25635.03 379.01 o -2 0 4 0.19 -4.19 2.80 o 0 0 4 63397.38 63186.33 750.11 o 2 0 4 26.08 42.74 4.99 o 4 0 4 30901.69 31680.11 398.47 o 6 0 4 29831.96 29461.94 421.39 o 8 0 4 0.27 -4.12 2.75 o 10 0 4 476.03 409.32 16.28 o 12 0 4 183.21 119.50 10.72 o 14 0 4 2584.74 2639.62 60.35 o 16 0 4 612.64 668.96 29.81 o 18 0 4 58.51 72.89 24.76 o 20 0 4 4821.74 4859.35 128.36 o 22 0 4 307.67 292.21 47.88 o 24 0 4 164.85 159.62 39.97 o -29 1 4 421.01 409.45 37.39 o -27 1 4 53.75 23.97 14.97 o -25 1 4 708.11 631.98 26.05 o -23 1 4 3250.45 3353.88 57.44 o -21 1 4 1708.25 1646.02 32.71 o -19 1 4 42.45 50.31 6.03 o -17 1 4 3173.64 2991.20 39.99 o -15 1 4 362.35 303.46 9.83 o -13 1 4 8136.31 8724.43 109.28 o -11 1 4 5838.03 5970.85 65.10 o -9 1 4 6942.98 7306.65 72.91 o -7 1 4 5514.97 5523.92 55.36 o -5 1 4 29.77 23.50 2.48 o -3 1 4 80989.64 79915.10 754.44 o -1 1 4 24889.41 24959.57 211.99 o 1 1 4 1890.46 1915.59 18.56 o 3 1 4 1223.15 1198.80 14.15 o 5 1 4 4327.63 4528.62 49.35 o 7 1 4 19724.70 20236.87 202.60 o 9 1 4 246.24 231.59 9.00 o 11 1 4 32.50 31.53 5.08 o 13 1 4 5992.17 6014.14 74.70 o 15 1 4 329.83 301.29 20.00 o 17 1 4 1316.16 1354.08 36.04 o 19 1 4 2399.87 2140.22 58.49 o 21 1 4 8.84 1.50 12.75 o 23 1 4 116.17 69.89 17.15 o -28 2 4 59.09 13.32 26.65 o -26 2 4 0.31 5.72 13.16 o -24 2 4 1835.96 1913.30 45.46 o -22 2 4 16.97 19.96 8.96 o -20 2 4 2662.86 2740.69 53.45 o -18 2 4 2580.79 2528.42 41.43 o -16 2 4 2979.07 2922.38 49.55 o -14 2 4 668.40 619.40 20.52 o -12 2 4 0.03 -0.99 3.94 o -10 2 4 860.70 843.30 15.83 o -8 2 4 5947.73 6113.52 72.75 o -6 2 4 1484.81 1500.02 20.91 o -4 2 4 12641.34 13250.32 213.91 o -2 2 4 54.67 47.89 5.42 o 0 2 4 10386.89 10724.00 152.25 o 2 2 4 91.48 79.28 4.14 o 4 2 4 2223.30 2158.24 33.89 o 6 2 4 2229.39 2315.42 38.67 o 8 2 4 12.10 1.78 4.21 o 10 2 4 988.60 1017.07 21.93 o 12 2 4 375.29 391.56 25.17 o 14 2 4 704.01 733.06 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