#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:21:09 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180853 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018440.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_2018440_Fobs loop_ _publ_author_name 'Szczesio, Ma\/lgorzata' 'Olczak, Andrzej' 'Gobis, Katarzyna' 'Foks, Henryk' 'G\/l\'owka, Marek L.' _publ_section_title ; Planarity of heteroaryldithiocarbazic acid derivatives showing tuberculostatic activity. IV. Diesters of benzoylcarbonohydrazonodithioic acid ; _journal_coeditor_code WQ3009 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o99 _journal_page_last o103 _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 90.900 _cell_angle_gamma 90.000 _cell_length_a 28.6760 _cell_length_b 10.3705 _cell_length_c 14.7176 _exptl_crystal_F_000 1904.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file wq3009D2sup3.hkl _cod_data_source_block D2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' CM14 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 580.79 _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 0 962.84 1053.22 93.79 o 6 0 0 3132.39 3237.76 24.25 o 8 0 0 35727.35 35322.79 297.57 o 10 0 0 59771.64 55992.12 642.71 o 12 0 0 1749.29 1686.07 41.07 o 14 0 0 20710.55 19872.39 163.21 o 16 0 0 26281.46 25602.29 228.28 o 18 0 0 3230.09 3090.23 46.32 o 20 0 0 142.80 182.39 22.68 o 22 0 0 1136.72 1193.83 33.11 o 24 0 0 1612.79 1669.99 44.62 o 26 0 0 1143.13 1149.55 39.76 o 28 0 0 4580.32 4550.22 154.60 o 30 0 0 2035.17 1925.94 122.83 o 32 0 0 168.02 123.34 88.34 o 34 0 0 5.28 -8.63 86.89 o 3 1 0 1308.81 1260.30 20.81 o 5 1 0 4916.14 4925.89 52.12 o 7 1 0 76325.02 70633.95 581.46 o 9 1 0 5871.29 5993.46 34.05 o 11 1 0 2787.26 2978.67 26.44 o 13 1 0 3049.43 3326.26 36.71 o 15 1 0 18079.37 17642.24 144.56 o 17 1 0 7148.00 6996.34 64.26 o 19 1 0 2510.90 2655.15 30.33 o 21 1 0 187.96 158.21 17.37 o 23 1 0 228.85 273.33 18.30 o 25 1 0 386.13 385.81 19.33 o 27 1 0 394.58 359.41 26.83 o 29 1 0 768.16 827.38 71.50 o 31 1 0 81.12 71.81 63.14 o 33 1 0 73.19 66.65 62.93 o 0 2 0 94942.52 71554.98 1236.40 o 2 2 0 9328.08 8892.86 97.10 o 4 2 0 55135.58 51547.50 253.55 o 6 2 0 94347.99 87179.60 542.11 o 8 2 0 4217.29 4289.75 40.34 o 10 2 0 7961.68 7659.22 64.58 o 12 2 0 2032.47 2318.29 19.50 o 14 2 0 304.33 361.36 11.19 o 16 2 0 82.09 73.06 10.39 o 18 2 0 2446.76 2513.57 25.96 o 20 2 0 1029.09 1015.81 21.90 o 22 2 0 832.29 784.04 30.69 o 24 2 0 182.41 175.37 17.18 o 26 2 0 181.31 184.92 26.13 o 28 2 0 448.59 420.26 30.30 o 30 2 0 71.19 73.65 35.78 o 32 2 0 38.93 79.00 61.54 o 1 3 0 13160.65 12937.55 191.99 o 3 3 0 166.38 196.06 13.24 o 5 3 0 2897.05 3247.37 35.74 o 7 3 0 2030.42 2101.95 28.66 o 9 3 0 53.42 60.02 8.16 o 11 3 0 3566.50 3734.86 22.73 o 13 3 0 10632.94 10452.72 73.45 o 15 3 0 7566.20 7560.17 48.81 o 17 3 0 1513.62 1484.99 21.59 o 19 3 0 1412.80 1439.69 22.07 o 21 3 0 58.18 62.63 19.09 o 23 3 0 312.18 316.59 28.76 o 25 3 0 84.20 75.81 25.46 o 27 3 0 35.25 22.93 27.39 o 29 3 0 504.84 474.55 31.22 o 31 3 0 39.11 10.77 63.49 o 33 3 0 93.22 98.27 64.67 o 0 4 0 15238.76 15411.13 237.22 o 2 4 0 1.80 7.27 20.48 o 4 4 0 4529.62 4443.47 37.73 o 6 4 0 13985.27 13204.99 140.53 o 8 4 0 5023.12 5684.42 56.24 o 10 4 0 4019.33 4055.04 32.08 o 12 4 0 31.69 60.23 11.52 o 14 4 0 2551.28 2590.32 30.33 o 16 4 0 3488.87 3520.26 42.32 o 18 4 0 557.32 508.66 22.77 o 20 4 0 1450.08 1488.93 31.11 o 22 4 0 0.34 -2.18 19.39 o 24 4 0 98.00 118.72 20.11 o 26 4 0 108.46 109.14 27.84 o 28 4 0 38.98 33.59 24.56 o 30 4 0 172.22 161.48 35.79 o 32 4 0 8.66 19.24 61.00 o 1 5 0 26738.12 26640.62 285.71 o 3 5 0 5978.72 6457.72 69.11 o 5 5 0 754.76 947.80 26.39 o 7 5 0 2595.68 2865.81 32.34 o 9 5 0 68.79 96.58 17.12 o 11 5 0 260.17 270.53 16.30 o 13 5 0 5478.18 5609.55 38.00 o 15 5 0 13065.73 12591.79 60.34 o 17 5 0 206.80 205.08 17.95 o 19 5 0 2539.33 2518.93 31.25 o 21 5 0 1.14 0.55 19.64 o 23 5 0 160.53 190.14 20.52 o 25 5 0 1355.17 1344.43 41.53 o 27 5 0 215.59 225.43 29.30 o 29 5 0 682.86 730.21 49.80 o 31 5 0 293.10 301.63 43.79 o 0 6 0 15300.97 14383.87 113.13 o 2 6 0 10936.78 10658.25 131.78 o 4 6 0 2075.29 2025.92 36.81 o 6 6 0 2832.97 2845.10 41.41 o 8 6 0 703.68 654.27 24.77 o 10 6 0 2319.94 2356.86 34.07 o 12 6 0 2927.22 2719.86 33.44 o 14 6 0 13520.80 13306.17 81.92 o 16 6 0 3722.34 3969.32 39.61 o 18 6 0 147.14 150.99 18.92 o 20 6 0 612.02 627.67 21.61 o 22 6 0 37.70 33.84 27.19 o 24 6 0 649.00 744.24 37.08 o 26 6 0 10.33 13.89 26.06 o 28 6 0 1122.81 1164.43 57.66 o 1 7 0 2526.14 2708.29 45.32 o 3 7 0 259.23 294.12 25.72 o 5 7 0 148.31 155.93 27.49 o 7 7 0 1260.80 1317.77 36.10 o 9 7 0 25.55 38.15 21.70 o 11 7 0 243.94 219.02 23.44 o 13 7 0 292.21 285.09 22.05 o 15 7 0 597.53 545.60 23.96 o 17 7 0 305.78 326.18 22.75 o 19 7 0 4.21 5.35 18.07 o 21 7 0 124.91 111.56 29.92 o 23 7 0 341.47 352.35 34.44 o 25 7 0 21.17 31.83 29.73 o 27 7 0 12.37 -6.19 43.36 o 0 8 0 11539.82 10958.34 193.93 o 2 8 0 2600.47 2483.36 42.42 o 4 8 0 2431.88 2477.38 42.64 o 6 8 0 2303.70 2353.90 41.39 o 8 8 0 6755.17 6839.97 61.33 o 10 8 0 2307.92 2399.58 41.51 o 12 8 0 3479.76 3451.10 46.61 o 14 8 0 10144.50 10093.92 77.71 o 16 8 0 1253.89 1366.27 30.83 o 18 8 0 149.30 137.25 21.47 o 20 8 0 403.29 414.73 42.19 o 22 8 0 573.13 620.93 44.81 o 24 8 0 804.06 900.22 48.45 o 1 9 0 6365.43 6603.48 67.87 o 3 9 0 560.82 587.80 32.94 o 5 9 0 0.63 8.79 26.77 o 7 9 0 796.81 858.93 33.78 o 9 9 0 194.24 219.88 24.92 o 11 9 0 248.45 238.73 26.65 o 13 9 0 1488.53 1555.50 34.80 o 15 9 0 3432.46 3604.79 45.83 o 17 9 0 1695.67 1746.19 40.80 o 19 9 0 10.13 26.82 37.32 o 21 9 0 52.71 60.31 37.31 o 23 9 0 92.33 115.28 37.77 o 0 10 0 1914.75 1867.75 57.15 o 2 10 0 523.76 508.79 34.00 o 4 10 0 1881.26 1692.21 42.56 o 6 10 0 1009.80 914.50 36.00 o 8 10 0 557.24 531.94 30.16 o 10 10 0 0.40 1.48 24.64 o 12 10 0 177.30 166.17 25.47 o 14 10 0 80.96 90.77 21.52 o 16 10 0 281.75 253.51 30.12 o 18 10 0 22.50 35.70 34.17 o 20 10 0 86.00 107.31 39.43 o 1 11 0 224.30 209.18 29.24 o 3 11 0 4.57 1.64 28.64 o 5 11 0 37.68 28.66 29.50 o 7 11 0 97.03 113.79 27.44 o 9 11 0 100.10 134.38 26.15 o 11 11 0 103.03 99.58 25.84 o 13 11 0 138.58 118.89 27.81 o 15 11 0 221.14 197.46 29.06 o 0 12 0 9.39 17.21 40.09 o 2 12 0 82.90 100.03 28.06 o 4 12 0 67.08 80.39 30.61 o 6 12 0 67.68 60.67 29.71 o 8 12 0 117.84 105.62 27.65 o -33 1 1 97.93 84.15 64.79 o -31 1 1 23.06 -13.47 60.88 o -29 1 1 596.78 630.71 66.45 o -27 1 1 1603.99 1565.35 46.77 o -25 1 1 171.47 209.90 23.46 o -23 1 1 165.68 136.41 24.63 o -21 1 1 2.02 2.95 22.13 o -19 1 1 2348.66 2633.77 74.08 o -17 1 1 4345.93 4589.65 39.62 o -15 1 1 838.41 721.56 16.37 o -13 1 1 560.37 448.11 11.99 o -11 1 1 601.80 536.53 12.32 o -9 1 1 1256.05 1356.02 14.60 o -7 1 1 0.06 2.67 6.88 o -5 1 1 97059.07 87848.88 1031.58 o -3 1 1 20133.50 19324.70 127.07 o -1 1 1 3390.54 1780.73 21.31 o 1 1 1 36252.12 20249.54 2955.17 o 3 1 1 12115.76 12133.68 91.53 o 5 1 1 1651.48 1972.60 13.05 o 7 1 1 1671.02 1769.64 11.62 o 9 1 1 24065.11 23654.99 209.74 o 11 1 1 4266.00 4284.94 45.33 o 13 1 1 1363.71 1455.71 12.39 o 15 1 1 2586.22 2789.31 17.77 o 17 1 1 940.99 889.38 12.69 o 19 1 1 48.55 47.43 9.03 o 21 1 1 933.25 836.58 15.79 o 23 1 1 136.15 106.55 14.08 o 25 1 1 50.07 81.78 24.54 o 27 1 1 305.04 303.15 42.30 o 29 1 1 190.70 223.62 41.32 o 31 1 1 92.21 106.68 59.87 o 33 1 1 24.67 9.13 59.50 o -32 2 1 378.79 435.33 66.79 o -30 2 1 185.78 193.02 62.87 o -28 2 1 3530.62 3494.13 63.26 o -26 2 1 428.65 381.42 28.22 o -24 2 1 257.80 210.50 25.00 o -22 2 1 1562.90 1547.22 36.75 o -20 2 1 524.16 551.88 23.42 o -18 2 1 3483.00 3728.27 45.89 o -16 2 1 3335.42 3380.15 29.61 o -14 2 1 2749.75 2486.61 24.72 o -12 2 1 2831.90 3024.23 37.46 o -10 2 1 6632.76 6618.97 62.81 o -8 2 1 10182.74 10221.57 145.27 o -6 2 1 0.42 4.99 7.26 o -4 2 1 6697.54 7208.17 106.42 o -2 2 1 761.60 860.96 13.71 o 0 2 1 41524.70 39667.20 402.22 o 2 2 1 473.51 481.77 13.35 o 4 2 1 80790.75 72449.20 740.54 o 6 2 1 40727.76 39070.73 159.78 o 8 2 1 22469.65 21811.33 55.37 o 10 2 1 9059.46 8973.04 78.44 o 12 2 1 2849.67 2676.26 33.47 o 14 2 1 687.48 710.40 11.72 o 16 2 1 3249.26 2807.26 56.37 o 18 2 1 2578.50 2671.37 23.99 o 20 2 1 7882.83 7709.23 94.46 o 22 2 1 3751.24 3509.40 86.36 o 24 2 1 65.64 74.71 25.78 o 26 2 1 0.62 6.02 24.03 o 28 2 1 274.75 227.92 37.83 o 30 2 1 1.87 14.25 36.06 o 32 2 1 0.39 12.40 38.45 o -33 3 1 208.67 270.58 68.70 o -31 3 1 60.44 60.58 63.51 o -29 3 1 448.23 533.57 42.54 o -27 3 1 231.92 227.01 27.73 o -25 3 1 450.27 450.64 29.69 o -23 3 1 211.84 205.18 21.23 o -21 3 1 398.27 389.43 22.51 o -19 3 1 4519.43 4288.61 42.67 o -17 3 1 8898.55 9674.68 91.29 o -15 3 1 3925.94 4040.51 37.71 o -13 3 1 5361.29 4990.14 33.34 o -11 3 1 1317.16 1202.82 16.17 o -9 3 1 19751.96 19290.60 148.75 o -7 3 1 1066.76 985.08 13.09 o -5 3 1 12460.85 12215.02 165.85 o -3 3 1 5457.72 5801.53 76.15 o -1 3 1 5206.84 5243.43 69.17 o 1 3 1 4411.52 4758.11 93.85 o 3 3 1 6744.70 6740.49 81.64 o 5 3 1 27268.38 25594.61 184.20 o 7 3 1 12384.25 11972.76 71.40 o 9 3 1 19407.27 19435.25 112.50 o 11 3 1 30799.83 30782.77 132.87 o 13 3 1 16055.08 15335.23 60.19 o 15 3 1 148.73 171.42 9.56 o 17 3 1 119.66 112.25 8.86 o 19 3 1 12873.65 12125.22 157.12 o 21 3 1 4118.99 4056.95 65.34 o 23 3 1 1215.96 1218.94 37.93 o 25 3 1 0.38 3.65 25.71 o 27 3 1 754.85 774.66 34.83 o 29 3 1 283.86 310.76 41.43 o 31 3 1 2.82 12.72 35.35 o 33 3 1 175.51 216.45 64.55 o -32 4 1 9.14 19.75 63.59 o -30 4 1 323.65 295.60 42.74 o -28 4 1 38.63 67.44 38.56 o -26 4 1 309.53 339.60 23.11 o -24 4 1 16.23 17.65 19.69 o -22 4 1 423.63 418.04 23.68 o -20 4 1 924.08 970.80 27.33 o -18 4 1 127.21 138.77 19.51 o -16 4 1 485.75 505.17 19.13 o -14 4 1 1210.69 1261.09 22.81 o -12 4 1 348.31 328.57 16.84 o -10 4 1 7233.50 7759.05 39.33 o -8 4 1 7.25 16.19 12.60 o -6 4 1 4269.26 4539.36 44.78 o -4 4 1 9586.30 9765.87 54.60 o -2 4 1 2.79 10.84 20.70 o 0 4 1 8746.46 9045.84 61.69 o 2 4 1 89.47 118.02 15.45 o 4 4 1 2640.03 2688.45 34.92 o 6 4 1 26855.76 26373.29 145.38 o 8 4 1 4353.36 4808.26 39.67 o 10 4 1 8167.40 9193.81 62.57 o 12 4 1 1619.16 1866.00 16.83 o 14 4 1 1296.11 1346.43 20.75 o 16 4 1 252.58 281.69 10.41 o 18 4 1 45.23 38.05 9.93 o 20 4 1 4787.53 4684.03 73.43 o 22 4 1 1706.47 1681.05 42.33 o 24 4 1 54.35 42.12 27.33 o 26 4 1 547.33 513.05 33.23 o 28 4 1 2.12 -2.11 26.80 o 30 4 1 0.73 3.80 34.27 o 32 4 1 26.26 53.76 62.38 o -31 5 1 20.94 19.09 38.40 o -29 5 1 358.63 359.53 46.77 o -27 5 1 19.86 14.57 39.73 o -25 5 1 51.21 68.80 25.95 o -23 5 1 60.08 67.93 19.79 o -21 5 1 4.03 -1.11 19.64 o -19 5 1 18.13 38.13 17.11 o -17 5 1 141.95 149.80 17.98 o -15 5 1 0.05 1.99 16.90 o -13 5 1 4.29 26.19 15.77 o -11 5 1 0.19 2.01 15.51 o -9 5 1 3226.71 3398.05 36.00 o -7 5 1 46.75 73.13 20.16 o -5 5 1 5559.54 5910.25 49.82 o -3 5 1 1390.44 1301.05 29.60 o -1 5 1 427.09 611.89 29.37 o 1 5 1 1371.09 1621.34 31.07 o 3 5 1 13525.15 13630.59 91.32 o 5 5 1 20711.31 21162.83 102.13 o 7 5 1 12187.68 12838.04 85.78 o 9 5 1 425.41 375.47 18.41 o 11 5 1 201.94 135.86 15.19 o 13 5 1 3845.74 3654.20 27.31 o 15 5 1 1902.53 1958.98 22.87 o 17 5 1 3320.23 3201.56 29.33 o 19 5 1 5540.59 5392.14 51.06 o 21 5 1 1097.08 1119.27 28.57 o 23 5 1 1770.16 1851.58 46.02 o 25 5 1 581.86 561.23 35.63 o 27 5 1 254.09 294.96 32.54 o 29 5 1 171.09 197.82 30.21 o 31 5 1 7.05 -31.72 61.35 o -28 6 1 701.72 730.68 51.08 o -26 6 1 50.54 50.85 41.49 o -24 6 1 70.94 57.67 25.89 o -22 6 1 41.39 72.31 20.64 o -20 6 1 42.88 64.30 17.59 o -18 6 1 2143.43 2253.96 33.31 o -16 6 1 611.42 581.47 23.33 o -14 6 1 6224.48 6042.28 44.15 o -12 6 1 2.86 4.52 19.08 o -10 6 1 7461.36 7561.19 54.91 o -8 6 1 1700.83 1623.65 43.14 o -6 6 1 16.37 11.43 23.88 o -4 6 1 7517.77 7695.05 61.42 o -2 6 1 3677.00 4094.63 55.94 o 0 6 1 1047.08 1268.24 32.34 o 2 6 1 699.27 736.99 25.74 o 4 6 1 504.92 678.81 24.40 o 6 6 1 2831.02 2525.63 38.20 o 8 6 1 95.21 54.63 18.95 o 10 6 1 2928.55 3017.41 37.69 o 12 6 1 3174.06 3068.15 38.22 o 14 6 1 68.36 63.60 17.02 o 16 6 1 559.44 559.37 21.00 o 18 6 1 551.84 535.67 20.84 o 20 6 1 4322.44 4470.31 39.27 o 22 6 1 2399.40 2396.69 52.13 o 24 6 1 207.03 151.13 32.58 o 26 6 1 3.81 -4.46 28.57 o 28 6 1 0.27 9.00 29.42 o -27 7 1 6.53 -31.81 43.10 o -25 7 1 468.83 419.27 48.87 o -23 7 1 107.09 104.75 28.11 o -21 7 1 113.06 104.84 18.80 o -19 7 1 2196.22 2077.21 36.06 o -17 7 1 2012.07 2077.14 36.67 o -15 7 1 3006.73 3077.23 39.71 o -13 7 1 3745.50 3765.07 46.72 o -11 7 1 910.82 890.80 27.82 o -9 7 1 4302.07 4177.95 47.50 o -7 7 1 1998.34 2118.58 42.62 o -5 7 1 563.72 538.76 31.12 o -3 7 1 539.92 564.32 32.32 o -1 7 1 534.33 573.17 31.62 o 1 7 1 4097.52 4095.54 52.10 o 3 7 1 13.03 32.62 23.52 o 5 7 1 6313.49 6564.84 65.79 o 7 7 1 3059.08 3062.12 37.95 o 9 7 1 971.23 988.70 28.58 o 11 7 1 55.19 65.29 20.89 o 13 7 1 2681.84 2721.76 35.41 o 15 7 1 557.68 577.05 22.84 o 17 7 1 130.33 105.86 18.66 o 19 7 1 205.13 258.26 25.37 o 21 7 1 119.23 117.02 34.78 o 23 7 1 112.08 106.66 32.59 o 25 7 1 159.77 125.76 31.96 o 27 7 1 14.41 22.50 28.96 o -24 8 1 414.89 394.28 63.38 o -22 8 1 190.40 193.17 34.91 o -20 8 1 1827.66 1828.85 43.61 o -18 8 1 420.62 452.65 26.12 o -16 8 1 89.63 88.98 21.56 o -14 8 1 498.22 466.59 26.22 o -12 8 1 388.64 395.82 25.55 o -10 8 1 2167.32 2281.69 41.35 o -8 8 1 94.69 93.30 28.85 o -6 8 1 923.62 895.49 37.72 o -4 8 1 0.41 -8.82 30.29 o -2 8 1 2646.85 2521.70 43.69 o 0 8 1 2849.89 2744.65 49.50 o 2 8 1 2088.40 2052.13 39.80 o 4 8 1 1155.07 1078.41 33.18 o 6 8 1 3324.48 3218.26 45.80 o 8 8 1 736.45 784.05 27.90 o 10 8 1 15.78 27.30 21.26 o 12 8 1 65.71 68.32 22.26 o 14 8 1 288.68 266.02 21.67 o 16 8 1 70.31 81.59 18.64 o 18 8 1 63.18 63.81 24.38 o 20 8 1 855.69 774.10 46.04 o 22 8 1 885.44 827.60 45.25 o 24 8 1 155.09 146.74 39.02 o -23 9 1 202.40 236.35 62.48 o -21 9 1 741.20 792.50 48.79 o -19 9 1 454.66 570.68 34.58 o -17 9 1 78.91 92.98 21.86 o -15 9 1 7.87 4.57 22.90 o -13 9 1 115.68 92.19 23.85 o -11 9 1 3.72 25.55 26.07 o -9 9 1 496.79 550.51 31.86 o -7 9 1 398.36 391.20 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