#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/01/2220199.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_2220199_Fobs loop_ _publ_author_name 'Khaledi, Hamid' 'Mohd Ali, Hapipah' 'Ng, Seik Weng' _publ_section_title ; Benzyl N'-(1H-indol-2-ylmethylene)hydrazinecarbodithioate ethanol hemisolvate ; _journal_coeditor_code HB2851 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2445 _journal_volume 64 _journal_year 2008 _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 102.637 _cell_angle_gamma 90.000 _cell_length_a 13.4225 _cell_length_b 15.4088 _cell_length_c 16.8120 _exptl_crystal_F_000 1464.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hb2851Isup2.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 466.05 _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 0 189.06 76.30 6.98 o 4 0 0 1103.61 1244.87 25.15 o 6 0 0 5726.28 5352.55 75.45 o 8 0 0 132.88 69.12 10.93 o 10 0 0 102.73 110.82 15.51 o 12 0 0 1424.95 1382.98 59.30 o 14 0 0 398.43 472.73 42.12 o 16 0 0 0.00 -21.55 18.91 o 1 1 0 2715.32 3286.89 139.08 o 3 1 0 26385.09 28482.06 207.13 o 5 1 0 7544.60 7626.69 62.52 o 7 1 0 8432.77 8190.48 76.39 o 9 1 0 4202.13 4340.33 52.18 o 11 1 0 655.89 624.19 29.98 o 13 1 0 652.56 626.67 31.47 o 15 1 0 132.10 114.50 28.46 o 0 2 0 1589.71 2086.40 24.16 o 2 2 0 3244.76 2769.60 29.66 o 4 2 0 19210.93 18631.50 188.66 o 6 2 0 777.90 728.53 18.90 o 8 2 0 6.22 5.80 5.96 o 10 2 0 6716.02 6598.00 81.83 o 12 2 0 636.11 533.91 28.02 o 14 2 0 1230.89 1167.11 42.54 o 16 2 0 1850.70 1921.64 59.42 o 1 3 0 19000.52 17123.90 137.49 o 3 3 0 1819.39 1602.30 23.05 o 5 3 0 836.08 838.74 20.21 o 7 3 0 4503.12 4635.65 58.43 o 9 3 0 3342.08 3164.47 45.89 o 11 3 0 88.87 100.81 13.35 o 13 3 0 1551.45 1359.34 44.36 o 15 3 0 1825.96 1780.00 54.68 o 0 4 0 3623.57 3875.81 54.28 o 2 4 0 7245.05 7013.78 55.79 o 4 4 0 510.60 569.15 14.96 o 6 4 0 8165.27 8412.27 87.38 o 8 4 0 2571.93 2215.19 39.46 o 10 4 0 993.73 957.39 26.02 o 12 4 0 12.43 -4.86 9.70 o 14 4 0 387.35 439.19 29.46 o 16 4 0 61.77 61.36 24.58 o 1 5 0 23251.68 24565.68 185.89 o 3 5 0 848.01 964.72 15.52 o 5 5 0 17191.80 16798.25 135.43 o 7 5 0 27970.15 27983.46 337.85 o 9 5 0 120.40 103.80 12.12 o 11 5 0 1176.88 1111.17 29.87 o 13 5 0 1159.97 1170.89 38.68 o 15 5 0 42.51 30.59 18.98 o 0 6 0 14546.45 13919.88 162.45 o 2 6 0 1037.67 836.62 24.11 o 4 6 0 2049.75 2441.58 31.92 o 6 6 0 2693.62 2641.73 35.80 o 8 6 0 906.72 886.32 21.37 o 10 6 0 3230.76 3283.55 55.73 o 12 6 0 501.63 492.68 23.18 o 14 6 0 687.05 655.36 60.01 o 16 6 0 488.21 611.94 70.58 o 1 7 0 928.61 1105.11 22.05 o 3 7 0 2176.16 2398.08 34.03 o 5 7 0 7872.91 8743.08 89.05 o 7 7 0 1512.93 1480.08 27.26 o 9 7 0 4875.83 4848.09 68.65 o 11 7 0 1465.41 1477.28 44.68 o 13 7 0 384.56 382.14 28.15 o 15 7 0 2615.68 2701.43 100.09 o 0 8 0 1708.79 1569.93 39.75 o 2 8 0 2616.00 2883.84 43.81 o 4 8 0 4502.41 4589.05 68.43 o 6 8 0 116.40 178.59 10.07 o 8 8 0 478.94 462.11 20.29 o 10 8 0 2260.58 2126.41 53.13 o 12 8 0 81.82 82.52 17.01 o 14 8 0 445.10 441.23 31.67 o 1 9 0 17012.99 17306.75 209.73 o 3 9 0 2999.09 3181.90 49.17 o 5 9 0 259.90 249.80 15.34 o 7 9 0 2390.62 2302.43 39.63 o 9 9 0 215.54 222.75 20.89 o 11 9 0 1595.04 1594.08 48.85 o 13 9 0 0.25 -7.57 16.28 o 15 9 0 106.09 105.41 41.73 o 0 10 0 24666.01 23672.72 276.99 o 2 10 0 9307.91 8956.25 100.39 o 4 10 0 583.01 547.48 21.57 o 6 10 0 14582.24 14430.04 147.48 o 8 10 0 4027.69 3993.16 74.80 o 10 10 0 38.30 32.29 15.73 o 12 10 0 145.92 177.33 33.23 o 14 10 0 341.52 364.15 40.04 o 1 11 0 2589.37 2499.74 42.39 o 3 11 0 4.67 1.83 7.83 o 5 11 0 2141.92 2143.68 44.10 o 7 11 0 3385.17 3319.24 67.87 o 9 11 0 3601.16 3610.44 74.79 o 11 11 0 14.26 -2.38 12.16 o 13 11 0 247.34 303.14 29.21 o 0 12 0 1079.79 1052.97 40.26 o 2 12 0 59.93 75.60 12.17 o 4 12 0 3450.56 3308.34 57.41 o 6 12 0 938.33 774.54 28.70 o 8 12 0 547.62 494.95 48.85 o 10 12 0 1893.70 1829.36 55.20 o 12 12 0 10.70 7.26 15.33 o 1 13 0 663.68 611.54 23.79 o 3 13 0 1496.51 1501.69 39.00 o 5 13 0 995.37 967.61 32.15 o 7 13 0 306.21 280.64 24.97 o 9 13 0 517.46 592.78 34.83 o 11 13 0 3031.07 3289.90 78.98 o 0 14 0 10270.85 9808.62 155.17 o 2 14 0 6.22 -9.30 8.77 o 4 14 0 1977.29 1904.95 46.17 o 6 14 0 726.68 738.59 39.89 o 8 14 0 1077.86 1091.00 45.52 o 10 14 0 678.95 670.76 38.81 o 12 14 0 410.21 529.36 38.12 o 1 15 0 5344.01 5278.46 83.15 o 3 15 0 3.63 7.08 10.82 o 5 15 0 875.36 950.80 35.22 o 7 15 0 1769.42 1826.84 56.82 o 9 15 0 953.63 963.55 45.13 o 11 15 0 42.73 33.07 18.88 o 0 16 0 813.11 837.91 44.45 o 2 16 0 5246.17 5120.46 84.53 o 4 16 0 48.89 20.00 13.00 o 6 16 0 2870.20 2727.01 71.13 o 8 16 0 494.81 513.60 36.09 o 10 16 0 106.62 103.72 23.43 o 1 17 0 139.21 101.54 16.97 o 3 17 0 742.93 767.20 34.85 o 5 17 0 57.05 38.31 16.67 o 7 17 0 259.17 214.47 27.10 o 0 18 0 1368.00 1564.59 75.99 o 2 18 0 35.46 28.98 17.25 o 4 18 0 392.88 377.23 32.59 o 6 18 0 11.87 8.07 15.86 o 1 19 0 733.14 746.03 37.38 o 3 19 0 1084.72 1093.43 44.09 o 5 19 0 438.57 435.59 36.62 o 0 20 0 4298.19 4790.16 144.71 o -17 1 1 182.80 210.16 37.21 o -15 1 1 100.21 70.70 24.09 o -13 1 1 985.68 947.60 36.98 o -11 1 1 672.98 722.43 24.75 o -9 1 1 995.97 926.31 21.02 o -7 1 1 6836.50 7159.13 68.07 o -5 1 1 466.22 598.97 11.93 o -3 1 1 3.53 11.30 2.63 o -1 1 1 1484.73 1475.93 17.72 o 1 1 1 6731.57 6735.06 71.24 o 3 1 1 10087.89 10279.31 89.94 o 5 1 1 89.67 158.14 7.36 o 7 1 1 1723.19 2029.38 30.34 o 9 1 1 1781.45 1744.52 31.38 o 11 1 1 4316.40 4359.39 65.12 o 13 1 1 99.23 91.40 23.22 o 15 1 1 490.49 494.45 33.25 o -16 2 1 351.21 386.56 53.93 o -14 2 1 11.66 -2.11 12.04 o -12 2 1 170.96 186.68 24.42 o -10 2 1 8.23 7.60 7.76 o -8 2 1 11553.77 12009.38 109.04 o -6 2 1 234.47 195.85 11.03 o -4 2 1 1062.02 1114.28 19.75 o -2 2 1 23705.38 24352.09 219.05 o 0 2 1 2508.88 2555.88 32.27 o 2 2 1 5612.73 5828.26 54.04 o 4 2 1 4025.76 4029.40 83.17 o 6 2 1 1746.39 1874.80 31.38 o 8 2 1 70.90 97.25 9.58 o 10 2 1 863.05 849.69 26.27 o 12 2 1 0.10 -2.48 9.16 o 14 2 1 21.44 15.27 13.25 o 16 2 1 581.02 641.07 43.75 o -15 3 1 1908.35 1935.17 79.96 o -13 3 1 461.01 442.85 27.97 o -11 3 1 202.03 199.37 16.17 o -9 3 1 812.17 792.72 22.77 o -7 3 1 4555.47 4751.67 77.82 o -5 3 1 1224.38 1239.83 23.37 o -3 3 1 449.58 522.41 10.47 o -1 3 1 4321.11 4363.88 43.53 o 1 3 1 609.25 607.89 9.95 o 3 3 1 5898.05 5633.84 62.50 o 5 3 1 231.77 336.21 12.95 o 7 3 1 1477.52 1683.25 31.93 o 9 3 1 1560.98 1655.28 39.62 o 11 3 1 43.79 26.14 13.44 o 13 3 1 31.70 47.07 14.54 o 15 3 1 297.10 253.16 26.40 o -16 4 1 32.49 12.99 21.45 o -14 4 1 399.45 415.38 41.18 o -12 4 1 2174.65 2071.99 45.22 o -10 4 1 140.69 124.92 12.37 o -8 4 1 3272.02 3260.91 49.21 o -6 4 1 5684.58 5953.38 68.36 o -4 4 1 11.19 13.86 4.40 o -2 4 1 6663.40 6688.41 64.86 o 0 4 1 7576.91 7725.98 64.79 o 2 4 1 357.81 391.84 9.24 o 4 4 1 29.63 50.32 6.58 o 6 4 1 359.23 457.16 16.44 o 8 4 1 1716.52 1731.61 34.82 o 10 4 1 1052.61 1080.81 32.24 o 12 4 1 2052.87 1940.77 44.20 o 14 4 1 0.99 -2.35 12.65 o 16 4 1 727.76 825.65 45.25 o -15 5 1 0.63 -19.29 17.81 o -13 5 1 58.18 41.33 15.60 o -11 5 1 252.16 232.34 17.65 o -9 5 1 1081.57 1019.96 28.06 o -7 5 1 479.55 512.22 14.85 o -5 5 1 1484.49 1612.67 24.11 o -3 5 1 4.03 -6.67 5.08 o -1 5 1 150.30 165.58 8.12 o 1 5 1 452.51 477.74 12.32 o 3 5 1 39.42 45.46 5.00 o 5 5 1 1133.12 1171.01 24.46 o 7 5 1 504.23 503.50 19.77 o 9 5 1 91.54 125.74 13.37 o 11 5 1 320.56 327.87 18.33 o 13 5 1 80.79 101.08 15.46 o 15 5 1 735.24 745.56 45.65 o -16 6 1 559.74 680.67 55.66 o -14 6 1 936.88 1046.10 70.05 o -12 6 1 771.88 776.23 30.74 o -10 6 1 470.20 481.64 22.15 o -8 6 1 569.75 606.81 16.99 o -6 6 1 3260.73 3274.12 40.00 o -4 6 1 1089.75 1139.79 26.17 o -2 6 1 1366.69 1638.94 27.95 o 0 6 1 3600.03 3781.96 37.89 o 2 6 1 1772.43 1943.27 24.03 o 4 6 1 262.70 431.98 12.31 o 6 6 1 5135.62 5023.46 67.56 o 8 6 1 574.19 546.27 21.23 o 10 6 1 2.06 3.40 8.95 o 12 6 1 683.10 653.11 26.00 o 14 6 1 48.15 49.06 19.46 o 16 6 1 2193.40 2333.11 78.54 o -15 7 1 414.01 427.42 59.58 o -13 7 1 2361.02 2377.32 60.72 o -11 7 1 804.54 777.45 42.82 o -9 7 1 756.68 702.15 33.29 o -7 7 1 6255.08 6552.22 76.64 o -5 7 1 1004.27 945.06 25.53 o -3 7 1 10194.02 10734.28 105.72 o -1 7 1 130.56 208.34 11.09 o 1 7 1 1459.06 1502.67 23.15 o 3 7 1 4120.17 4290.45 43.36 o 5 7 1 4596.67 4799.69 49.68 o 7 7 1 304.30 363.64 14.86 o 9 7 1 1103.82 1187.67 32.13 o 11 7 1 1179.10 1191.91 35.66 o 13 7 1 70.78 56.57 14.26 o 15 7 1 1083.69 1149.00 59.02 o -14 8 1 257.31 275.78 35.58 o -12 8 1 1.93 16.49 14.33 o -10 8 1 308.22 283.13 25.94 o -8 8 1 12.75 -6.15 10.65 o -6 8 1 2934.88 2908.79 50.44 o -4 8 1 2757.74 3054.48 46.07 o -2 8 1 614.65 845.70 30.65 o 0 8 1 219.25 215.69 13.47 o 2 8 1 216.26 229.71 9.34 o 4 8 1 24.21 10.89 4.77 o 6 8 1 5.62 0.30 5.46 o 8 8 1 1293.00 1333.72 28.39 o 10 8 1 1579.41 1518.16 52.69 o 12 8 1 152.30 157.26 22.34 o 14 8 1 5.06 -2.34 13.41 o -15 9 1 152.85 225.02 33.16 o -13 9 1 3391.35 3569.49 90.11 o -11 9 1 67.76 73.44 19.00 o -9 9 1 243.50 235.56 24.75 o -7 9 1 4107.60 4076.71 79.85 o -5 9 1 22.63 30.93 8.34 o -3 9 1 499.18 381.17 25.89 o -1 9 1 6016.23 5986.08 66.62 o 1 9 1 53.47 38.94 6.09 o 3 9 1 333.52 311.52 12.73 o 5 9 1 3916.87 3731.77 43.53 o 7 9 1 83.46 88.46 11.12 o 9 9 1 2320.63 2198.36 53.87 o 11 9 1 835.56 801.73 36.38 o 13 9 1 655.83 653.15 36.19 o 15 9 1 244.71 178.73 30.16 o -14 10 1 13.37 15.82 18.17 o -12 10 1 180.31 209.39 27.90 o -10 10 1 1769.78 1780.95 64.52 o -8 10 1 77.83 73.69 15.06 o -6 10 1 2.02 -10.73 7.16 o -4 10 1 1053.57 1113.41 35.72 o -2 10 1 1071.02 1070.58 31.38 o 0 10 1 18.04 13.56 7.02 o 2 10 1 874.12 841.07 18.46 o 4 10 1 994.18 1115.90 26.79 o 6 10 1 1193.69 1140.44 28.42 o 8 10 1 637.58 623.93 31.05 o 10 10 1 664.51 676.26 30.12 o 12 10 1 360.52 414.00 39.90 o 14 10 1 45.33 73.17 35.72 o -13 11 1 3.23 3.87 17.87 o -11 11 1 2.44 -8.82 12.81 o -9 11 1 1194.17 1226.26 54.14 o -7 11 1 1134.43 1031.36 58.56 o -5 11 1 28.38 32.17 9.92 o -3 11 1 315.50 360.82 21.05 o -1 11 1 6950.06 6531.95 76.05 o 1 11 1 158.02 145.38 12.66 o 3 11 1 24.64 20.57 9.03 o 5 11 1 78.37 27.67 13.66 o 7 11 1 2701.71 2649.16 52.94 o 9 11 1 2782.63 2724.41 57.07 o 11 11 1 113.68 123.91 20.23 o 13 11 1 2.81 -12.93 14.12 o -12 12 1 111.06 111.95 22.28 o -10 12 1 107.09 79.83 26.45 o -8 12 1 188.71 194.63 24.29 o -6 12 1 5336.23 5061.34 74.92 o -4 12 1 3692.43 3460.18 58.58 o -2 12 1 4687.60 4322.01 66.38 o 0 12 1 2508.30 2390.71 43.13 o 2 12 1 52.25 57.81 11.65 o 4 12 1 9023.00 8619.13 117.09 o 6 12 1 449.40 399.73 22.29 o 8 12 1 386.87 372.36 27.01 o 10 12 1 67.29 50.39 16.62 o 12 12 1 157.50 200.63 25.91 o -13 13 1 9.05 -7.96 16.71 o -11 13 1 114.59 103.88 22.13 o -9 13 1 8.15 -5.20 13.13 o -7 13 1 1148.86 1026.86 40.25 o -5 13 1 879.27 866.58 48.09 o -3 13 1 113.76 107.73 14.51 o -1 13 1 541.69 479.38 21.61 o 1 13 1 529.53 515.21 22.38 o 3 13 1 25.17 29.57 10.62 o 5 13 1 1237.13 1269.43 36.75 o 7 13 1 438.97 384.67 27.70 o 9 13 1 347.76 362.03 29.20 o 11 13 1 273.66 289.84 28.36 o -12 14 1 604.76 548.21 38.50 o -10 14 1 0.77 -4.13 13.92 o -8 14 1 1318.26 1369.05 48.82 o -6 14 1 4169.18 3897.25 80.54 o -4 14 1 14.22 10.47 14.95 o -2 14 1 3072.25 2904.75 56.91 o 0 14 1 3302.26 3186.52 54.81 o 2 14 1 1040.08 971.28 32.74 o 4 14 1 888.35 775.03 30.94 o 6 14 1 17.07 32.11 15.60 o 8 14 1 3257.73 3252.13 75.51 o 10 14 1 642.06 691.73 39.38 o -11 15 1 316.91 390.58 38.45 o -9 15 1 551.03 575.72 40.75 o -7 15 1 366.74 344.46 29.35 o -5 15 1 259.97 256.14 27.17 o -3 15 1 38.30 29.02 19.59 o -1 15 1 3.23 20.45 11.32 o 1 15 1 317.96 328.09 21.22 o 3 15 1 81.87 95.23 22.91 o 5 15 1 1606.69 1531.17 43.53 o 7 15 1 292.10 350.98 29.82 o 9 15 1 520.82 534.49 36.26 o 11 15 1 64.27 88.52 22.33 o -10 16 1 66.17 51.49 19.72 o -8 16 1 1925.25 1919.54 76.17 o -6 16 1 337.00 364.44 30.25 o -4 16 1 667.69 601.58 30.32 o -2 16 1 760.63 675.98 35.43 o 0 16 1 396.82 367.28 22.99 o 2 16 1 123.04 89.27 16.35 o 4 16 1 657.33 674.73 41.32 o 6 16 1 146.01 138.47 21.91 o 8 16 1 39.03 48.95 18.46 o 10 16 1 1038.35 1018.66 59.00 o -9 17 1 569.63 546.92 39.06 o -7 17 1 617.89 660.73 49.18 o -5 17 1 331.00 310.87 29.76 o -3 17 1 549.20 559.95 31.05 o -1 17 1 1592.06 1582.67 51.45 o 1 17 1 779.28 691.27 33.13 o 3 17 1 508.32 580.06 35.18 o 5 17 1 2163.89 2144.27 63.87 o 7 17 1 328.62 239.42 36.56 o -6 18 1 67.81 90.97 21.58 o -4 18 1 1.61 -13.24 13.58 o -2 18 1 58.29 66.66 16.28 o 0 18 1 0.41 14.66 13.34 o 2 18 1 247.60 310.65 25.97 o 4 18 1 0.00 29.25 17.19 o 6 18 1 56.52 29.38 18.18 o -5 19 1 235.17 199.38 28.95 o -3 19 1 346.28 358.03 33.84 o -1 19 1 1530.39 1715.77 73.24 o 1 19 1 61.07 86.17 18.65 o 3 19 1 1113.28 1083.57 44.40 o 5 19 1 1127.75 1045.96 51.04 o -16 0 2 33.78 -10.05 29.74 o -14 0 2 15.89 -3.77 23.25 o -12 0 2 32.18 22.37 21.57 o -10 0 2 6414.84 6222.25 94.77 o -8 0 2 4555.76 4449.29 69.90 o -6 0 2 6846.17 6734.23 87.66 o -4 0 2 22548.80 22523.73 288.16 o -2 0 2 11465.96 11135.99 209.22 o 0 0 2 17334.59 18611.02 335.71 o 2 0 2 78531.24 81032.44 849.53 o 4 0 2 2931.72 2806.58 44.77 o 6 0 2 2608.41 2765.08 104.74 o 8 0 2 5702.40 5540.49 93.28 o 10 0 2 4626.52 4708.87 83.72 o 12 0 2 5400.41 5095.70 121.54 o 14 0 2 176.79 212.58 32.25 o 16 0 2 384.20 374.70 77.80 o -17 1 2 567.38 513.17 51.08 o -15 1 2 509.54 487.39 57.80 o -13 1 2 243.79 234.18 31.30 o -11 1 2 1922.79 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121.57 o