#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/05/2230534.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_2230534_Fobs loop_ _publ_author_name 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; 5-Chloro-2-hydroxybenzaldehyde 4-ethylthiosemicarbazone ; _journal_coeditor_code XU5210 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1453 _journal_volume 67 _journal_year 2011 _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 101.687 _cell_angle_gamma 90.000 _cell_length_a 21.7956 _cell_length_b 11.8536 _cell_length_c 9.4155 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.7471 _[local]_cod_data_source_file xu5210Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 490.71 _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 2 0 0 20371.04 15104.51 331.03 o 4 0 0 4.16 11.78 1.95 o 6 0 0 3734.95 3503.15 49.46 o 8 0 0 36.69 34.40 5.68 o 10 0 0 2223.47 2276.12 39.34 o 12 0 0 70805.63 72382.18 1088.23 o 14 0 0 2769.45 2767.01 48.76 o 16 0 0 68.04 55.73 7.72 o 18 0 0 106.77 145.94 10.98 o 20 0 0 81.30 36.56 11.88 o 22 0 0 2108.19 1960.91 39.45 o 24 0 0 56.18 77.68 18.10 o 26 0 0 379.03 404.74 33.54 o 28 0 0 1998.21 2027.90 73.27 o 1 1 0 943.83 965.29 22.51 o 3 1 0 7511.50 7774.74 100.24 o 5 1 0 5921.53 5896.58 76.51 o 7 1 0 290.26 345.74 6.06 o 9 1 0 3891.16 3643.69 37.97 o 11 1 0 1135.45 1302.39 16.37 o 13 1 0 1888.11 2050.77 24.13 o 15 1 0 917.30 927.05 15.99 o 17 1 0 327.39 284.70 18.62 o 19 1 0 74.15 39.12 4.71 o 21 1 0 29.17 11.96 5.26 o 23 1 0 551.70 518.24 20.47 o 25 1 0 1371.92 1337.40 34.23 o 27 1 0 37.90 35.57 13.80 o 0 2 0 178.39 130.33 9.61 o 2 2 0 184.28 170.15 6.15 o 4 2 0 4465.91 4285.25 56.60 o 6 2 0 6258.71 6350.76 83.61 o 8 2 0 746.63 719.64 16.66 o 10 2 0 240.14 276.44 6.99 o 12 2 0 230.06 157.10 5.82 o 14 2 0 497.49 496.97 14.14 o 16 2 0 19.20 12.58 5.08 o 18 2 0 1759.76 1690.76 26.17 o 20 2 0 88.31 74.53 8.88 o 22 2 0 838.58 758.33 21.32 o 24 2 0 0.54 3.59 11.98 o 26 2 0 398.92 436.12 21.73 o 28 2 0 208.43 152.95 17.63 o 1 3 0 50117.73 46597.60 461.86 o 3 3 0 5939.79 5812.68 58.94 o 5 3 0 1.96 3.01 2.08 o 7 3 0 9.93 5.42 2.52 o 9 3 0 5084.35 4658.77 63.74 o 11 3 0 4752.22 5347.20 52.04 o 13 3 0 93.49 128.90 8.21 o 15 3 0 3733.75 3645.40 36.28 o 17 3 0 1065.81 1110.26 19.98 o 19 3 0 365.11 410.33 16.06 o 21 3 0 323.09 304.00 17.97 o 23 3 0 551.33 498.05 19.13 o 25 3 0 2273.81 2349.50 82.15 o 27 3 0 67.63 39.08 9.71 o 0 4 0 240797.66 214515.67 5513.10 o 2 4 0 21985.63 21714.96 236.23 o 4 4 0 3869.47 3707.95 38.99 o 6 4 0 1023.30 1059.54 18.57 o 8 4 0 105.96 90.81 6.28 o 10 4 0 984.23 1053.38 17.14 o 12 4 0 21960.09 22564.09 250.10 o 14 4 0 6324.34 6595.67 78.13 o 16 4 0 646.22 683.98 16.50 o 18 4 0 48.47 33.78 6.66 o 20 4 0 77.35 43.27 8.66 o 22 4 0 1386.38 1318.36 28.88 o 24 4 0 0.02 -9.15 9.15 o 26 4 0 391.94 439.01 30.39 o 1 5 0 346.02 363.30 7.76 o 3 5 0 5440.09 5346.60 61.04 o 5 5 0 63.27 48.60 3.47 o 7 5 0 4.84 16.45 3.98 o 9 5 0 2292.30 2216.41 65.97 o 11 5 0 124.76 166.26 8.10 o 13 5 0 158.70 150.53 7.79 o 15 5 0 435.33 386.18 12.76 o 17 5 0 49.32 42.74 6.78 o 19 5 0 457.39 405.08 13.95 o 21 5 0 106.10 117.71 9.26 o 23 5 0 13.13 21.78 9.44 o 25 5 0 199.09 215.73 14.81 o 27 5 0 40.51 49.21 13.66 o 0 6 0 21366.58 20924.03 337.98 o 2 6 0 1210.20 1231.27 17.44 o 4 6 0 24.74 7.95 2.65 o 6 6 0 6699.15 6399.18 76.08 o 8 6 0 43.16 42.36 7.33 o 10 6 0 29.24 52.53 7.68 o 12 6 0 5567.68 5613.41 67.97 o 14 6 0 92.64 82.41 7.40 o 16 6 0 651.80 607.48 18.25 o 18 6 0 2487.93 2383.50 35.39 o 20 6 0 195.48 204.90 11.00 o 22 6 0 1858.23 1878.56 31.70 o 24 6 0 252.25 232.23 14.82 o 26 6 0 631.07 699.48 22.09 o 1 7 0 7137.57 7584.64 78.82 o 3 7 0 200.76 140.55 6.23 o 5 7 0 16.50 5.77 3.12 o 7 7 0 1.34 -3.40 3.40 o 9 7 0 649.31 529.44 31.18 o 11 7 0 1240.53 1330.09 22.54 o 13 7 0 117.41 111.65 8.11 o 15 7 0 1736.67 1653.88 27.08 o 17 7 0 494.29 491.27 20.10 o 19 7 0 6.37 6.23 7.04 o 21 7 0 172.87 170.52 10.93 o 23 7 0 406.27 394.16 19.22 o 25 7 0 1344.91 1452.60 34.22 o 0 8 0 20390.80 21976.22 283.92 o 2 8 0 6831.52 7387.06 77.61 o 4 8 0 946.47 906.40 14.85 o 6 8 0 2260.52 2171.93 35.16 o 8 8 0 271.33 295.91 11.17 o 10 8 0 39.39 32.74 6.68 o 12 8 0 3237.46 3377.93 45.32 o 14 8 0 3332.10 3430.81 46.46 o 16 8 0 1049.54 1047.93 21.61 o 18 8 0 499.33 475.82 15.93 o 20 8 0 65.20 53.36 8.98 o 22 8 0 0.49 -1.44 8.05 o 24 8 0 47.15 47.57 11.90 o 1 9 0 0.71 1.07 5.13 o 3 9 0 9182.11 9235.76 96.35 o 5 9 0 99.83 81.70 6.16 o 7 9 0 1062.71 1029.52 43.32 o 9 9 0 4670.29 4665.77 71.73 o 11 9 0 259.91 230.72 11.02 o 13 9 0 867.58 890.04 19.81 o 15 9 0 1351.71 1368.30 25.33 o 17 9 0 27.60 18.45 7.72 o 19 9 0 1108.45 1146.24 24.13 o 21 9 0 154.88 154.82 11.52 o 23 9 0 5.38 3.78 9.02 o 0 10 0 6745.45 7130.50 99.00 o 2 10 0 1.24 -2.07 6.02 o 4 10 0 716.83 722.35 14.70 o 6 10 0 3682.83 3686.28 56.61 o 8 10 0 12.59 3.23 7.98 o 10 10 0 585.40 643.98 28.82 o 12 10 0 1537.47 1504.21 36.77 o 14 10 0 1.14 -5.41 7.37 o 16 10 0 557.08 565.44 17.71 o 18 10 0 1486.59 1468.58 28.09 o 20 10 0 12.43 1.15 8.64 o 22 10 0 1265.01 1293.13 28.03 o 1 11 0 1404.04 1323.88 19.71 o 3 11 0 474.51 466.21 12.81 o 5 11 0 122.39 108.43 10.48 o 7 11 0 563.85 546.02 18.39 o 9 11 0 256.10 244.28 13.83 o 11 11 0 1942.99 1872.11 36.22 o 13 11 0 88.25 86.70 10.98 o 15 11 0 7.55 -9.22 9.22 o 17 11 0 84.26 78.80 10.64 o 19 11 0 6.68 4.34 15.99 o 0 12 0 1194.94 1233.18 27.41 o 2 12 0 2468.16 2536.25 30.76 o 4 12 0 376.57 392.35 18.68 o 6 12 0 838.12 870.30 23.29 o 8 12 0 25.72 32.05 9.54 o 10 12 0 129.74 136.02 12.32 o 12 12 0 2.52 -2.09 9.41 o 14 12 0 448.32 453.25 20.01 o 16 12 0 840.86 860.94 26.04 o 18 12 0 1062.79 1051.77 28.98 o 1 13 0 31.22 14.28 7.23 o 3 13 0 1697.58 1681.72 30.11 o 5 13 0 168.99 165.43 13.17 o 7 13 0 113.34 121.26 12.77 o 9 13 0 1095.07 958.98 59.74 o 11 13 0 12.20 14.96 10.30 o 13 13 0 461.72 499.33 22.34 o 15 13 0 752.84 751.04 25.22 o 0 14 0 411.29 365.46 36.41 o 2 14 0 10.49 -2.57 8.50 o 4 14 0 183.01 135.95 11.82 o 6 14 0 6.81 1.76 9.64 o 8 14 0 23.89 18.06 10.42 o 10 14 0 6.40 7.11 10.16 o 12 14 0 92.87 64.66 12.41 o 1 15 0 727.94 714.77 33.08 o 3 15 0 1642.51 1583.62 36.16 o 5 15 0 40.69 28.67 10.38 o 7 15 0 2.01 -10.98 10.98 o 9 15 0 1057.50 1026.20 51.86 o -27 1 1 960.33 989.59 29.03 o -25 1 1 1145.75 1076.00 32.42 o -23 1 1 25.13 28.58 9.57 o -21 1 1 777.09 857.27 17.14 o -19 1 1 8097.37 7737.13 81.40 o -17 1 1 9.59 1.72 3.59 o -15 1 1 5425.20 5327.99 51.41 o -13 1 1 2325.25 2155.71 23.08 o -11 1 1 2109.03 2461.49 25.19 o -9 1 1 7450.66 7636.20 65.02 o -7 1 1 24098.73 24564.94 240.84 o -5 1 1 2700.14 2845.03 35.79 o -3 1 1 1793.97 1885.81 25.57 o -1 1 1 97.49 80.83 2.19 o 1 1 1 2165.51 2145.05 28.07 o 3 1 1 127.82 123.57 3.64 o 5 1 1 5230.84 5138.18 50.07 o 7 1 1 9844.73 9526.25 102.61 o 9 1 1 6915.34 6725.57 73.94 o 11 1 1 92.86 140.57 12.14 o 13 1 1 8984.63 8393.69 82.75 o 15 1 1 923.84 906.28 14.21 o 17 1 1 34.05 16.53 4.68 o 19 1 1 3030.57 2962.32 29.73 o 21 1 1 1333.58 1345.13 19.93 o 23 1 1 165.63 157.14 13.15 o 25 1 1 2681.17 2913.34 51.18 o 27 1 1 157.01 128.23 16.70 o -28 2 1 397.94 358.51 32.33 o -26 2 1 0.15 -2.99 9.17 o -24 2 1 3469.79 3020.29 52.37 o -22 2 1 654.39 962.69 30.64 o -20 2 1 332.31 317.80 12.31 o -18 2 1 8399.72 7933.82 93.68 o -16 2 1 3260.59 3126.13 35.32 o -14 2 1 420.53 415.41 9.15 o -12 2 1 267.70 172.22 7.70 o -10 2 1 61169.15 65560.59 719.84 o -8 2 1 2268.26 2426.47 30.09 o -6 2 1 305.86 311.45 7.70 o -4 2 1 12445.74 12914.13 157.58 o -2 2 1 9864.62 10378.23 84.70 o 0 2 1 4100.52 3823.85 37.95 o 2 2 1 99371.45 95512.23 1228.65 o 4 2 1 35683.49 34929.12 332.09 o 6 2 1 1179.39 1136.65 15.30 o 8 2 1 131.33 94.98 3.87 o 10 2 1 10494.42 10661.31 115.75 o 12 2 1 3499.77 3284.20 34.72 o 14 2 1 18.89 19.22 5.80 o 16 2 1 8607.49 8445.63 84.45 o 18 2 1 796.09 754.29 13.98 o 20 2 1 15.92 -0.36 6.50 o 22 2 1 3023.00 2991.13 38.06 o 24 2 1 697.80 732.06 20.54 o 26 2 1 94.21 80.49 11.58 o -27 3 1 82.50 57.00 16.06 o -25 3 1 28.41 32.82 9.45 o -23 3 1 14.83 10.72 8.37 o -21 3 1 17.56 2.90 6.24 o -19 3 1 1439.32 1414.70 24.09 o -17 3 1 161.54 148.30 16.09 o -15 3 1 437.90 425.60 12.16 o -13 3 1 436.19 458.91 11.60 o -11 3 1 593.10 614.95 14.02 o -9 3 1 29.08 36.90 4.06 o -7 3 1 6961.57 7235.18 82.14 o -5 3 1 417.64 393.36 11.82 o -3 3 1 3700.47 3777.08 35.11 o -1 3 1 4876.88 4823.78 48.86 o 1 3 1 7171.77 7392.13 82.19 o 3 3 1 126.84 106.10 5.28 o 5 3 1 2349.33 2220.18 21.43 o 7 3 1 32.51 22.44 2.54 o 9 3 1 1527.12 1661.27 19.61 o 11 3 1 479.26 548.14 16.51 o 13 3 1 185.82 159.73 5.63 o 15 3 1 713.86 643.88 13.74 o 17 3 1 118.76 88.07 12.70 o 19 3 1 26.26 11.34 6.71 o 21 3 1 0.47 -6.84 6.84 o 23 3 1 173.67 158.23 10.82 o 25 3 1 318.06 339.89 14.39 o 27 3 1 386.40 470.51 23.92 o -26 4 1 6.77 7.15 13.57 o -24 4 1 315.69 301.41 21.30 o -22 4 1 1698.06 1599.85 39.57 o -20 4 1 38.56 27.17 6.89 o -18 4 1 2125.10 2210.91 32.73 o -16 4 1 2622.57 2574.81 35.81 o -14 4 1 0.06 -3.23 4.67 o -12 4 1 3759.05 3693.83 46.17 o -10 4 1 5179.19 5163.23 61.33 o -8 4 1 5.33 25.91 3.98 o -6 4 1 5759.83 5476.07 63.41 o -4 4 1 29.06 30.22 6.95 o -2 4 1 8112.51 8130.33 79.64 o 0 4 1 8538.71 8450.07 84.51 o 2 4 1 3356.70 3290.22 38.35 o 4 4 1 6634.57 6284.11 80.05 o 6 4 1 3.15 -0.94 2.87 o 8 4 1 31.80 23.73 3.68 o 10 4 1 9506.08 9589.36 108.67 o 12 4 1 860.15 821.27 13.01 o 14 4 1 80.77 64.70 6.33 o 16 4 1 3710.73 3623.25 53.23 o 18 4 1 1421.99 1336.63 26.66 o 20 4 1 190.90 165.60 10.16 o 22 4 1 1912.28 1916.01 31.74 o 24 4 1 1681.89 1709.59 30.73 o 26 4 1 59.16 66.75 10.35 o -27 5 1 303.33 174.10 56.72 o -25 5 1 1727.63 1685.36 65.54 o -23 5 1 64.96 59.90 11.12 o -21 5 1 98.00 128.15 9.01 o -19 5 1 5491.24 5280.11 90.48 o -17 5 1 241.83 208.27 9.99 o -15 5 1 2933.46 2966.00 40.19 o -13 5 1 904.39 811.15 16.46 o -11 5 1 1218.95 1402.86 22.06 o -9 5 1 8162.70 8695.28 99.70 o -7 5 1 5459.15 5124.94 60.70 o -5 5 1 1686.20 1542.94 20.38 o -3 5 1 569.65 499.07 8.17 o -1 5 1 369.97 492.61 8.27 o 1 5 1 169.59 107.30 4.47 o 3 5 1 1292.22 1299.28 21.44 o 5 5 1 3011.98 3049.09 37.33 o 7 5 1 10355.68 10371.67 116.69 o 9 5 1 1611.26 1589.59 22.80 o 11 5 1 270.47 258.60 9.98 o 13 5 1 10840.00 10642.46 121.90 o 15 5 1 1555.73 1580.43 27.11 o 17 5 1 539.96 494.96 25.09 o 19 5 1 2730.48 2724.76 44.44 o 21 5 1 1498.77 1492.31 27.20 o 23 5 1 9.47 20.64 10.32 o 25 5 1 2105.83 2250.45 37.70 o -26 6 1 40.66 41.10 10.79 o -24 6 1 247.08 186.28 18.26 o -22 6 1 29.14 16.00 7.17 o -20 6 1 13.32 10.29 6.33 o -18 6 1 455.90 448.01 18.76 o -16 6 1 211.34 186.08 9.91 o -14 6 1 971.92 960.46 19.21 o -12 6 1 301.61 373.89 12.60 o -10 6 1 6028.14 6570.55 77.85 o -8 6 1 385.90 357.78 11.13 o -6 6 1 13.04 2.09 3.41 o -4 6 1 35.83 39.85 4.03 o -2 6 1 2055.76 2170.49 22.83 o 0 6 1 48.07 34.23 3.75 o 2 6 1 17586.87 18710.01 186.99 o 4 6 1 9611.60 10132.00 113.37 o 6 6 1 270.24 283.09 9.56 o 8 6 1 33.92 50.95 8.35 o 10 6 1 3015.92 3354.80 42.63 o 12 6 1 5.41 -0.19 5.10 o 14 6 1 1001.08 1022.18 21.41 o 16 6 1 1800.59 1767.31 27.84 o 18 6 1 56.59 25.27 7.13 o 20 6 1 105.09 101.38 9.64 o 22 6 1 151.69 170.43 11.58 o 24 6 1 46.49 52.79 17.73 o -25 7 1 1056.02 1127.26 29.71 o -23 7 1 132.07 153.57 13.12 o -21 7 1 1789.98 1769.68 44.68 o -19 7 1 62.59 61.06 8.19 o -17 7 1 311.15 269.18 12.55 o -15 7 1 487.96 431.73 14.48 o -13 7 1 9333.16 9349.17 109.44 o -11 7 1 805.99 803.36 17.36 o -9 7 1 1163.34 1189.85 20.70 o -7 7 1 434.15 430.45 12.54 o -5 7 1 1069.53 1078.78 15.47 o -3 7 1 43.43 42.18 3.72 o -1 7 1 14004.75 13808.77 126.21 o 1 7 1 834.46 840.50 13.71 o 3 7 1 456.06 479.12 10.47 o 5 7 1 256.43 252.23 9.67 o 7 7 1 1167.15 1088.30 18.75 o 9 7 1 434.04 417.97 13.19 o 11 7 1 484.94 482.99 13.68 o 13 7 1 105.22 110.87 8.02 o 15 7 1 3000.02 3001.10 41.34 o 17 7 1 41.55 29.60 7.23 o 19 7 1 891.72 894.31 20.20 o 21 7 1 165.24 144.65 12.55 o 23 7 1 83.28 76.70 10.65 o 25 7 1 113.17 110.20 21.96 o -24 8 1 130.89 112.64 11.91 o -22 8 1 941.51 979.69 26.78 o -20 8 1 268.89 276.08 15.63 o -18 8 1 3570.82 3373.72 147.72 o -16 8 1 3868.80 3827.17 51.60 o -14 8 1 2362.61 2321.37 34.89 o -12 8 1 842.14 858.43 18.82 o -10 8 1 6188.12 6178.75 75.25 o -8 8 1 125.59 128.04 9.42 o -6 8 1 2427.43 2356.75 32.82 o -4 8 1 1872.48 1783.49 20.34 o -2 8 1 7477.60 7679.50 80.52 o 0 8 1 173.13 197.86 9.81 o 2 8 1 2127.60 2104.46 28.65 o 4 8 1 641.40 573.25 12.68 o 6 8 1 2.76 -1.56 2.78 o 8 8 1 154.12 130.26 7.81 o 10 8 1 4378.59 4407.57 55.60 o 12 8 1 1475.77 1473.21 24.78 o 14 8 1 32.52 32.38 7.28 o 16 8 1 919.73 959.79 20.47 o 18 8 1 45.88 47.19 8.12 o 20 8 1 209.53 196.88 12.26 o 22 8 1 1969.48 1979.69 34.75 o 24 8 1 1328.90 1312.16 41.04 o -23 9 1 49.82 35.88 9.25 o -21 9 1 92.49 53.93 15.29 o -19 9 1 320.67 309.19 16.23 o -17 9 1 249.06 226.94 12.17 o -15 9 1 161.57 125.01 9.91 o -13 9 1 522.57 487.56 15.79 o -11 9 1 240.43 219.68 13.51 o -9 9 1 655.45 671.58 19.86 o -7 9 1 7.06 3.03 7.72 o -5 9 1 1206.17 1162.73 24.60 o -3 9 1 39.46 43.46 5.08 o -1 9 1 26.53 22.42 4.77 o 1 9 1 1544.41 1677.99 19.52 o 3 9 1 0.28 -6.65 8.81 o 5 9 1 0.78 5.80 5.07 o 7 9 1 979.65 963.82 21.95 o 9 9 1 216.01 217.86 11.90 o 11 9 1 317.18 309.71 15.06 o 13 9 1 144.36 142.03 9.62 o 15 9 1 164.09 154.08 10.06 o 17 9 1 0.41 -1.71 7.39 o 19 9 1 363.51 342.39 13.71 o 21 9 1 0.37 -4.23 9.45 o -22 10 1 817.47 776.08 25.73 o -20 10 1 168.14 128.93 40.28 o -18 10 1 75.53 50.40 8.67 o -16 10 1 945.83 979.33 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