#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/24/2222457.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_2222457_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Quah, Ching Kheng' 'Padaki, Mahesh' 'Malladi, Shridhar' 'Isloor, Arun M.' _publ_section_title ; (E)-1-(4-Chlorophenyl)ethanone semicarbazone ; _journal_coeditor_code SJ2631 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1634 _journal_page_last o1635 _journal_volume 65 _journal_year 2009 _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 109.633 _cell_angle_gamma 90.000 _cell_length_a 21.8191 _cell_length_b 7.0484 _cell_length_c 13.7249 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.6654 _[local]_cod_data_source_file sj2631Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sm6m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.88 _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 4159.40 3887.75 63.80 o 6 0 0 10817.26 11402.17 168.59 o 8 0 0 4490.08 4072.12 56.33 o 10 0 0 402.74 419.64 16.87 o 12 0 0 62.34 80.18 8.85 o 14 0 0 193.78 192.73 13.19 o 16 0 0 851.74 850.42 27.46 o 18 0 0 382.65 435.05 31.66 o 20 0 0 1022.63 995.71 36.48 o 22 0 0 2694.11 2864.90 95.04 o 24 0 0 1196.53 1178.95 58.22 o 26 0 0 177.15 241.06 40.64 o 28 0 0 25.14 22.20 26.35 o 30 0 0 1315.99 1604.00 138.06 o 1 1 0 93.10 120.62 2.90 o 3 1 0 5.27 2.11 1.83 o 5 1 0 62020.29 61028.64 461.39 o 7 1 0 113.60 110.48 5.48 o 9 1 0 864.67 765.53 14.12 o 11 1 0 816.84 791.65 17.90 o 13 1 0 441.37 419.98 15.32 o 15 1 0 2032.40 1969.71 40.35 o 17 1 0 2158.64 2134.37 59.38 o 19 1 0 1470.10 1393.67 45.82 o 21 1 0 43.15 47.07 11.40 o 23 1 0 66.02 51.36 11.42 o 25 1 0 587.99 635.49 37.37 o 27 1 0 3.06 18.93 19.16 o 29 1 0 132.22 116.53 32.24 o 0 2 0 3458.84 3529.86 39.76 o 2 2 0 748.56 836.23 11.75 o 4 2 0 689.98 625.66 9.56 o 6 2 0 140.80 169.27 5.64 o 8 2 0 29.59 36.30 4.47 o 10 2 0 664.27 702.90 13.96 o 12 2 0 1898.72 1974.56 28.81 o 14 2 0 490.87 526.14 16.90 o 16 2 0 795.51 850.38 23.19 o 18 2 0 171.95 167.79 12.77 o 20 2 0 621.84 712.00 28.75 o 22 2 0 3.24 16.27 11.47 o 24 2 0 70.76 98.38 18.43 o 26 2 0 1.07 21.77 18.78 o 28 2 0 113.42 109.25 41.49 o 30 2 0 132.13 84.52 27.30 o 1 3 0 3325.59 3363.69 26.85 o 3 3 0 16.40 2.96 2.15 o 5 3 0 8247.70 9002.81 59.36 o 7 3 0 2132.27 1979.96 24.56 o 9 3 0 125.63 104.56 6.25 o 11 3 0 251.20 277.46 10.52 o 13 3 0 21.15 23.34 5.37 o 15 3 0 203.41 227.23 12.31 o 17 3 0 280.94 302.72 19.78 o 19 3 0 342.50 368.46 24.30 o 21 3 0 353.49 413.65 25.29 o 23 3 0 1664.75 1736.73 57.33 o 25 3 0 86.42 97.24 20.28 o 27 3 0 52.94 37.73 15.13 o 29 3 0 6.14 52.33 21.00 o 0 4 0 8175.60 8406.58 81.14 o 2 4 0 977.88 893.20 12.08 o 4 4 0 4190.74 3964.93 33.14 o 6 4 0 658.55 655.21 12.75 o 8 4 0 3848.40 3769.02 33.87 o 10 4 0 282.29 301.76 15.95 o 12 4 0 4.56 -2.44 4.77 o 14 4 0 6675.70 6597.40 84.28 o 16 4 0 191.70 180.76 15.39 o 18 4 0 3290.03 3279.15 62.04 o 20 4 0 275.18 231.88 33.07 o 22 4 0 454.91 499.90 29.60 o 24 4 0 163.81 135.53 29.98 o 26 4 0 563.43 627.64 45.54 o 28 4 0 95.63 91.03 21.71 o 1 5 0 2772.03 2701.66 26.28 o 3 5 0 7191.51 6928.06 52.87 o 5 5 0 496.55 512.00 11.68 o 7 5 0 454.94 421.56 15.39 o 9 5 0 1452.40 1385.68 24.01 o 11 5 0 984.69 907.52 32.51 o 13 5 0 559.70 555.95 24.67 o 15 5 0 25.36 44.38 10.13 o 17 5 0 16.05 16.39 9.42 o 19 5 0 2772.74 2912.61 66.61 o 21 5 0 27.37 36.11 14.70 o 23 5 0 611.36 629.89 49.63 o 25 5 0 301.80 342.16 79.31 o 27 5 0 307.06 303.36 43.42 o 0 6 0 147.08 147.17 15.08 o 2 6 0 31.67 27.57 4.60 o 4 6 0 329.38 320.10 11.08 o 6 6 0 1077.06 999.56 20.45 o 8 6 0 40.75 48.73 8.02 o 10 6 0 389.54 388.09 17.96 o 12 6 0 334.38 297.63 18.05 o 14 6 0 434.64 474.75 25.33 o 16 6 0 123.28 126.71 16.82 o 18 6 0 57.87 52.57 13.50 o 20 6 0 137.17 138.32 19.85 o 22 6 0 0.26 20.99 14.82 o 24 6 0 29.30 58.73 17.91 o 1 7 0 181.00 172.85 15.30 o 3 7 0 1531.57 1506.12 28.02 o 5 7 0 54.15 60.21 8.46 o 7 7 0 53.28 33.68 8.26 o 9 7 0 106.92 82.06 10.34 o 11 7 0 268.21 258.77 18.03 o 13 7 0 250.67 265.56 24.80 o 15 7 0 0.57 8.26 10.18 o 17 7 0 31.03 31.99 12.37 o 19 7 0 1098.89 1146.39 51.82 o 21 7 0 19.37 14.87 16.65 o 23 7 0 100.52 69.17 24.96 o 0 8 0 824.47 907.05 35.72 o 2 8 0 921.49 1005.78 25.95 o 4 8 0 586.66 614.03 23.77 o 6 8 0 413.26 413.68 20.00 o 8 8 0 222.08 211.89 15.90 o 10 8 0 140.68 136.19 14.47 o 12 8 0 44.35 46.33 12.58 o 14 8 0 1268.52 1491.77 47.54 o 16 8 0 16.11 22.19 15.06 o 18 8 0 1130.39 1108.51 47.61 o 20 8 0 171.99 130.89 37.02 o 1 9 0 526.20 532.66 20.44 o 3 9 0 52.60 38.64 11.63 o 5 9 0 977.71 1041.01 39.37 o 7 9 0 373.69 416.75 21.04 o 9 9 0 58.41 65.54 12.95 o 11 9 0 0.06 -2.99 10.62 o 13 9 0 195.07 209.25 27.18 o 15 9 0 289.20 313.45 29.99 o 0 10 0 515.27 583.68 49.75 o 2 10 0 52.34 78.66 17.86 o 4 10 0 0.85 -9.76 11.35 o 6 10 0 74.42 64.69 15.43 o 8 10 0 323.20 275.58 36.15 o 10 10 0 113.06 103.24 36.39 o -31 1 1 3.65 46.82 24.27 o -29 1 1 15.89 35.92 21.89 o -27 1 1 57.47 73.52 20.86 o -25 1 1 214.11 276.28 24.95 o -23 1 1 607.43 673.06 30.48 o -21 1 1 7.63 10.76 8.52 o -19 1 1 2135.53 2189.91 41.49 o -17 1 1 956.45 969.08 21.97 o -15 1 1 1150.89 1114.29 24.95 o -13 1 1 0.96 3.98 3.59 o -11 1 1 1840.38 1728.11 21.34 o -9 1 1 2114.08 2024.49 23.65 o -7 1 1 5089.55 5039.27 46.43 o -5 1 1 33480.83 33578.11 495.74 o -3 1 1 7395.43 7671.15 73.36 o -1 1 1 4418.25 4200.67 70.04 o 1 1 1 4666.48 4690.92 41.76 o 3 1 1 4619.88 4754.75 41.82 o 5 1 1 47070.10 47281.82 291.56 o 7 1 1 1556.19 1441.95 18.31 o 9 1 1 680.02 824.63 14.10 o 11 1 1 89.73 77.20 6.59 o 13 1 1 113.60 130.33 8.54 o 15 1 1 429.10 419.39 14.44 o 17 1 1 75.76 62.02 11.88 o 19 1 1 20.92 23.03 8.04 o 21 1 1 485.98 473.97 31.47 o 23 1 1 1328.55 1330.30 47.16 o 25 1 1 77.42 50.08 22.45 o 27 1 1 1219.77 1305.21 69.82 o 29 1 1 0.73 24.46 22.19 o -30 2 1 24.43 27.95 24.47 o -28 2 1 194.68 220.11 31.23 o -26 2 1 365.09 376.05 38.62 o -24 2 1 91.39 87.34 16.64 o -22 2 1 156.22 191.15 18.71 o -20 2 1 196.68 194.23 15.78 o -18 2 1 2903.81 2914.72 46.49 o -16 2 1 1248.42 1193.02 24.49 o -14 2 1 9543.09 9412.84 84.39 o -12 2 1 65.97 59.98 5.61 o -10 2 1 20238.37 20161.78 140.47 o -8 2 1 14775.27 15144.97 111.22 o -6 2 1 3476.78 3265.73 30.89 o -4 2 1 1313.03 1246.48 12.94 o -2 2 1 1220.14 1438.50 14.00 o 0 2 1 20748.46 19840.52 157.10 o 2 2 1 26.34 42.90 4.37 o 4 2 1 14022.00 13458.67 94.87 o 6 2 1 724.83 546.14 10.55 o 8 2 1 8055.67 7887.36 62.02 o 10 2 1 5941.99 6243.06 55.77 o 12 2 1 3695.85 3673.67 42.16 o 14 2 1 2.77 3.62 5.55 o 16 2 1 64.96 65.55 8.84 o 18 2 1 1398.81 1407.14 32.40 o 20 2 1 61.76 35.14 15.46 o 22 2 1 3063.72 3268.78 149.53 o 24 2 1 21.96 44.85 14.03 o 26 2 1 470.99 481.00 47.23 o 28 2 1 408.04 353.78 43.34 o -29 3 1 24.70 52.63 20.71 o -27 3 1 5.49 23.66 16.00 o -25 3 1 76.98 63.79 21.14 o -23 3 1 10.85 9.87 11.87 o -21 3 1 2255.01 2336.64 53.03 o -19 3 1 851.24 872.95 29.14 o -17 3 1 29.79 20.12 8.09 o -15 3 1 3252.17 3130.10 42.29 o -13 3 1 35.42 26.87 5.10 o -11 3 1 2434.59 2416.19 30.07 o -9 3 1 2397.88 2579.75 28.60 o -7 3 1 1311.11 1348.39 16.29 o -5 3 1 2445.27 2521.20 22.90 o -3 3 1 2738.74 2762.24 24.22 o -1 3 1 386.32 395.63 7.71 o 1 3 1 1962.54 1751.25 19.66 o 3 3 1 2451.69 2303.75 21.95 o 5 3 1 3691.12 3714.63 30.52 o 7 3 1 456.28 417.43 8.55 o 9 3 1 10576.22 10639.76 79.87 o 11 3 1 210.17 281.16 11.22 o 13 3 1 685.16 644.18 18.64 o 15 3 1 105.55 116.69 12.70 o 17 3 1 834.50 827.08 29.31 o 19 3 1 90.48 71.19 14.45 o 21 3 1 4.85 31.22 15.22 o 23 3 1 567.59 628.27 38.46 o 25 3 1 745.67 743.63 39.84 o 27 3 1 225.51 228.31 42.56 o 29 3 1 0.51 13.64 22.33 o -28 4 1 0.33 21.04 17.43 o -26 4 1 24.26 16.30 14.43 o -24 4 1 0.13 16.33 14.14 o -22 4 1 25.64 32.92 14.85 o -20 4 1 254.80 245.40 35.29 o -18 4 1 1046.66 1063.38 41.09 o -16 4 1 1060.18 1071.58 30.23 o -14 4 1 58.06 37.21 8.27 o -12 4 1 6.08 15.02 5.67 o -10 4 1 839.10 892.76 17.69 o -8 4 1 1089.86 1055.22 15.73 o -6 4 1 728.55 789.15 13.12 o -4 4 1 139.02 111.07 6.74 o -2 4 1 672.11 796.05 11.63 o 0 4 1 389.37 434.67 10.28 o 2 4 1 306.96 355.52 9.56 o 4 4 1 779.21 761.69 11.86 o 6 4 1 2.29 1.13 2.46 o 8 4 1 410.96 314.50 10.23 o 10 4 1 31.65 43.78 6.36 o 12 4 1 3412.50 3309.29 45.70 o 14 4 1 986.22 1016.51 26.98 o 16 4 1 5.54 16.67 8.98 o 18 4 1 4.62 2.50 9.72 o 20 4 1 365.32 391.53 28.07 o 22 4 1 29.29 23.09 16.43 o 24 4 1 34.37 35.78 16.11 o 26 4 1 0.66 17.57 19.48 o 28 4 1 0.00 34.02 26.81 o -27 5 1 22.60 55.30 22.38 o -25 5 1 27.70 32.38 18.46 o -23 5 1 162.17 144.41 19.43 o -21 5 1 650.31 660.24 33.04 o -19 5 1 13.84 20.57 9.80 o -17 5 1 754.88 806.48 30.05 o -15 5 1 431.99 382.86 21.11 o -13 5 1 716.72 663.38 23.29 o -11 5 1 201.17 172.37 13.26 o -9 5 1 1598.45 1444.58 26.11 o -7 5 1 139.83 120.23 7.28 o -5 5 1 19.20 18.12 3.61 o -3 5 1 1807.34 1686.49 21.55 o -1 5 1 1535.84 1572.52 18.27 o 1 5 1 114.26 109.14 6.93 o 3 5 1 287.92 303.95 8.35 o 5 5 1 1424.83 1413.94 20.91 o 7 5 1 3939.15 3682.58 39.23 o 9 5 1 1878.56 1876.97 28.99 o 11 5 1 633.35 635.87 19.49 o 13 5 1 395.55 413.58 21.23 o 15 5 1 30.97 34.26 10.17 o 17 5 1 199.36 181.70 20.29 o 19 5 1 467.64 481.12 32.01 o 21 5 1 58.94 69.00 17.24 o 23 5 1 386.24 444.41 45.76 o 25 5 1 11.03 30.54 18.06 o -24 6 1 361.50 326.42 30.29 o -22 6 1 948.36 912.69 43.37 o -20 6 1 861.26 922.98 52.55 o -18 6 1 455.04 435.68 27.21 o -16 6 1 666.91 650.70 28.41 o -14 6 1 1500.08 1457.64 37.46 o -12 6 1 381.94 407.49 20.00 o -10 6 1 214.77 233.83 14.74 o -8 6 1 294.02 265.32 14.42 o -6 6 1 123.62 117.15 15.11 o -4 6 1 377.49 347.91 14.84 o -2 6 1 767.30 772.77 16.68 o 0 6 1 4092.56 4127.61 40.65 o 2 6 1 7374.56 7131.05 70.36 o 4 6 1 11410.61 11305.51 91.42 o 6 6 1 2136.43 2054.87 28.35 o 8 6 1 3742.95 3661.33 62.94 o 10 6 1 32.15 40.04 8.64 o 12 6 1 686.04 677.54 23.97 o 14 6 1 137.50 135.05 16.34 o 16 6 1 49.14 38.66 15.77 o 18 6 1 131.35 125.85 19.35 o 20 6 1 2.27 18.76 13.88 o 22 6 1 193.81 150.22 22.97 o 24 6 1 1110.51 1182.99 70.02 o -23 7 1 0.10 21.94 18.67 o -21 7 1 148.98 126.52 19.41 o -19 7 1 1.79 20.18 13.93 o -17 7 1 512.29 554.45 33.58 o -15 7 1 2329.20 2307.46 51.21 o -13 7 1 979.83 973.69 32.73 o -11 7 1 275.35 266.10 18.11 o -9 7 1 191.73 173.65 13.50 o -7 7 1 243.13 244.42 17.14 o -5 7 1 489.01 488.48 17.18 o -3 7 1 496.05 495.80 17.11 o -1 7 1 2362.17 2393.40 33.34 o 1 7 1 1141.12 1101.90 31.73 o 3 7 1 1045.80 1093.52 26.86 o 5 7 1 417.95 441.99 15.61 o 7 7 1 1869.77 1760.34 39.96 o 9 7 1 2276.68 2223.59 40.89 o 11 7 1 2.66 10.22 8.44 o 13 7 1 307.07 274.99 26.57 o 15 7 1 11.59 22.22 11.51 o 17 7 1 70.60 86.36 16.34 o 19 7 1 1140.00 1197.86 48.49 o 21 7 1 118.50 103.37 22.82 o -20 8 1 114.34 120.24 23.44 o -18 8 1 142.25 95.02 19.80 o -16 8 1 24.33 -1.66 12.63 o -14 8 1 314.77 347.88 26.63 o -12 8 1 159.26 133.33 16.63 o -10 8 1 634.07 679.47 26.81 o -8 8 1 143.01 164.33 17.71 o -6 8 1 39.87 33.95 9.66 o -4 8 1 412.79 410.31 23.83 o -2 8 1 1233.74 1325.05 30.37 o 0 8 1 60.55 50.35 8.47 o 2 8 1 28.03 34.31 9.68 o 4 8 1 71.11 69.13 12.22 o 6 8 1 74.61 58.27 12.07 o 8 8 1 0.04 8.77 7.47 o 10 8 1 55.29 37.43 10.55 o 12 8 1 16.59 13.30 10.30 o 14 8 1 389.75 409.18 32.88 o 16 8 1 25.45 26.80 14.66 o 18 8 1 29.58 37.94 17.35 o -15 9 1 159.17 143.37 23.99 o -13 9 1 0.05 6.80 13.04 o -11 9 1 87.39 41.75 13.47 o -9 9 1 47.13 47.01 11.99 o -7 9 1 299.50 302.17 22.58 o -5 9 1 512.82 491.82 22.80 o -3 9 1 453.10 493.69 25.99 o -1 9 1 41.78 62.46 13.69 o 1 9 1 19.11 31.53 11.11 o 3 9 1 4.80 22.89 12.25 o 5 9 1 340.91 313.11 22.43 o 7 9 1 51.95 30.81 13.62 o 9 9 1 1176.95 1174.53 45.13 o 11 9 1 58.56 43.55 12.68 o 13 9 1 149.44 140.17 20.18 o 15 9 1 45.78 51.39 21.07 o -10 10 1 770.05 846.74 43.20 o -8 10 1 139.51 71.91 27.23 o -6 10 1 6.13 17.75 16.46 o -4 10 1 3.20 6.56 12.41 o -2 10 1 47.61 4.88 17.62 o 0 10 1 350.30 348.77 22.85 o 2 10 1 319.31 334.31 25.07 o 4 10 1 883.22 949.73 40.55 o 6 10 1 24.42 30.31 14.98 o 8 10 1 232.37 274.49 33.30 o -30 0 2 2504.95 2805.33 298.84 o -28 0 2 1873.99 1861.20 120.71 o -26 0 2 55.67 31.01 26.98 o -24 0 2 34.81 30.58 18.55 o -22 0 2 255.68 285.46 32.56 o -20 0 2 143.60 131.23 22.66 o -18 0 2 6169.97 6338.72 113.44 o -16 0 2 24.32 23.15 7.04 o -14 0 2 2835.70 2680.81 42.41 o -12 0 2 4040.48 3830.99 50.64 o -10 0 2 4771.19 4373.95 52.72 o -8 0 2 136.76 190.34 12.63 o -6 0 2 30264.24 28901.60 337.92 o -4 0 2 65.52 37.55 3.93 o -2 0 2 20118.33 21790.29 229.90 o 0 0 2 29801.43 31897.55 343.78 o 2 0 2 7853.84 8421.21 79.85 o 4 0 2 101683.70 99283.47 999.76 o 6 0 2 8465.42 8390.48 91.11 o 8 0 2 3790.76 3465.58 40.60 o 10 0 2 1038.04 1133.09 22.81 o 12 0 2 10369.03 10035.54 106.58 o 14 0 2 2.96 4.37 7.52 o 16 0 2 1479.91 1619.41 43.20 o 18 0 2 448.73 505.68 27.98 o 20 0 2 245.91 196.65 22.98 o 22 0 2 143.00 116.55 22.99 o 24 0 2 4.76 9.25 18.64 o 26 0 2 1907.11 1984.88 147.11 o 28 0 2 256.38 109.79 53.66 o -31 1 2 27.24 84.26 28.00 o -29 1 2 6.24 4.81 18.25 o -27 1 2 0.09 24.41 13.69 o -25 1 2 709.21 743.18 36.06 o -23 1 2 1.22 11.62 9.98 o -21 1 2 4.45 28.76 9.99 o -19 1 2 25.65 14.90 9.89 o -17 1 2 105.52 84.65 8.49 o -15 1 2 375.24 355.58 12.00 o -13 1 2 8602.16 8736.14 67.01 o -11 1 2 5969.15 5774.64 49.21 o -9 1 2 1093.89 1075.63 14.69 o -7 1 2 431.20 465.59 8.80 o -5 1 2 16196.12 16042.54 135.90 o -3 1 2 9513.69 9701.96 118.39 o -1 1 2 32.12 50.76 3.70 o 1 1 2 4360.18 4464.03 38.92 o 3 1 2 6395.76 6927.87 58.49 o 5 1 2 1364.35 1647.49 19.45 o 7 1 2 7350.83 7306.69 65.18 o 9 1 2 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