#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:21:09 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180853 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018441.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_2018441_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 65.039 _cell_angle_beta 69.172 _cell_angle_gamma 74.892 _cell_length_a 8.9307 _cell_length_b 9.0858 _cell_length_c 10.3873 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.8405 _cod_data_source_file wq3009D3sup4.hkl _cod_data_source_block D3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' CM20 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.96 _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' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma 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2 0 301.31 376.30 4.86 o 1 2 0 860.81 877.81 6.67 o 2 2 0 4.88 2.31 0.57 o 3 2 0 5821.81 5735.04 51.34 o 4 2 0 20.42 23.82 0.73 o 5 2 0 89.90 84.72 1.07 o 6 2 0 479.05 451.03 7.46 o 7 2 0 75.67 66.37 4.08 o 8 2 0 199.56 212.84 6.61 o 9 2 0 39.16 41.34 4.06 o -8 3 0 5.22 5.59 3.05 o -7 3 0 201.74 192.76 5.14 o -6 3 0 517.23 497.75 3.03 o -5 3 0 10.49 12.82 0.73 o -4 3 0 35.73 39.94 0.67 o -3 3 0 531.22 549.79 6.39 o -2 3 0 32.43 41.62 0.72 o -1 3 0 16.39 18.97 0.66 o 0 3 0 473.78 516.44 8.48 o 1 3 0 6.21 7.54 0.86 o 2 3 0 637.70 689.82 5.44 o 3 3 0 9.96 9.30 0.81 o 4 3 0 696.03 725.04 3.14 o 5 3 0 0.06 -0.05 0.89 o 6 3 0 934.64 915.91 9.10 o 7 3 0 0.74 1.23 0.83 o 8 3 0 8.74 9.01 1.15 o 9 3 0 5.08 4.07 1.70 o -8 4 0 10.18 12.26 3.24 o -7 4 0 4.94 5.90 2.51 o -6 4 0 1.51 2.72 2.35 o -5 4 0 922.46 971.64 21.53 o -4 4 0 10.77 12.47 0.87 o -3 4 0 16.04 19.14 1.01 o -2 4 0 105.11 105.90 1.44 o -1 4 0 1190.23 1250.98 10.95 o 0 4 0 640.28 654.95 8.08 o 1 4 0 648.96 687.12 4.56 o 2 4 0 1526.03 1693.03 10.20 o 3 4 0 4.24 6.68 1.10 o 4 4 0 608.79 572.86 11.48 o 5 4 0 137.50 127.51 2.00 o 6 4 0 12.22 10.31 1.24 o 7 4 0 12.04 12.39 1.23 o 8 4 0 1.81 2.71 1.23 o 9 4 0 17.06 17.78 2.00 o -7 5 0 10.43 13.40 2.88 o -6 5 0 15.18 10.54 2.49 o -5 5 0 115.31 132.99 6.98 o -4 5 0 352.42 379.74 13.47 o -3 5 0 47.05 58.71 1.73 o -2 5 0 34.02 30.36 1.99 o -1 5 0 590.65 665.12 6.40 o 0 5 0 207.27 184.34 2.13 o 1 5 0 1161.42 1209.87 13.60 o 2 5 0 2147.26 2358.39 9.56 o 3 5 0 184.69 196.88 2.37 o 4 5 0 96.56 96.63 1.77 o 5 5 0 1110.13 1079.95 13.17 o 6 5 0 3.55 5.72 1.30 o 7 5 0 27.25 25.40 1.48 o 8 5 0 3.85 2.72 1.39 o 9 5 0 177.63 192.89 5.38 o -6 6 0 32.99 26.99 7.49 o -5 6 0 3.52 4.70 7.24 o -4 6 0 368.05 387.86 14.00 o -3 6 0 0.10 0.12 1.50 o -2 6 0 6.07 5.71 1.37 o -1 6 0 47.86 56.32 1.72 o 0 6 0 82.69 99.20 2.03 o 1 6 0 52.74 57.50 1.82 o 2 6 0 651.39 625.38 6.53 o 3 6 0 200.72 201.45 2.70 o 4 6 0 25.74 30.66 1.79 o 5 6 0 259.96 254.30 4.28 o 6 6 0 184.83 181.03 2.92 o 7 6 0 56.43 55.95 1.94 o 8 6 0 2.94 3.89 1.53 o -5 7 0 0.30 6.86 6.99 o -4 7 0 0.13 0.86 1.32 o -3 7 0 6.59 7.75 1.44 o -2 7 0 7.44 8.36 1.49 o -1 7 0 94.65 99.05 2.16 o 0 7 0 33.41 32.94 1.81 o 1 7 0 54.01 52.28 2.07 o 2 7 0 0.29 3.74 1.75 o 3 7 0 656.20 673.10 4.94 o 4 7 0 208.65 215.25 3.01 o 5 7 0 111.93 128.24 2.39 o 6 7 0 382.07 367.79 6.10 o 7 7 0 0.13 0.21 1.59 o -4 8 0 3.50 -2.54 7.43 o -3 8 0 3.21 3.88 1.54 o -2 8 0 1.33 -0.17 1.52 o -1 8 0 32.02 33.82 1.90 o 0 8 0 27.23 25.91 1.92 o 1 8 0 14.14 10.15 1.88 o 2 8 0 52.94 44.33 2.21 o 3 8 0 178.57 171.63 3.03 o 4 8 0 91.88 89.50 2.85 o 5 8 0 98.01 102.71 2.44 o 6 8 0 9.94 8.82 1.81 o -2 9 0 40.18 37.91 2.05 o -1 9 0 0.01 1.17 1.72 o 0 9 0 6.41 5.09 1.86 o 1 9 0 79.07 77.77 2.57 o 2 9 0 21.35 22.99 2.18 o 3 9 0 0.52 1.22 1.96 o 4 9 0 118.42 124.34 3.04 o 5 9 0 10.90 9.72 1.85 o -3 -9 1 11.60 9.94 2.12 o -2 -9 1 24.58 29.51 2.25 o -1 -9 1 87.00 78.85 2.61 o 0 -9 1 24.35 27.95 2.16 o 1 -9 1 167.67 158.81 3.04 o -5 -8 1 0.11 0.46 1.75 o -4 -8 1 61.72 56.98 2.94 o -3 -8 1 165.61 147.04 2.96 o -2 -8 1 22.36 19.54 2.07 o -1 -8 1 329.76 321.28 3.76 o 0 -8 1 16.58 16.19 1.90 o 1 -8 1 249.52 225.39 3.14 o 2 -8 1 198.63 214.40 4.13 o 3 -8 1 2.65 3.55 1.60 o 4 -8 1 8.42 9.59 7.68 o -7 -7 1 296.51 274.29 3.70 o -6 -7 1 30.64 27.69 1.93 o -5 -7 1 57.76 62.74 2.14 o -4 -7 1 244.59 235.96 3.24 o -3 -7 1 52.94 46.83 2.06 o -2 -7 1 33.07 36.99 1.94 o -1 -7 1 224.04 214.88 3.94 o 0 -7 1 2.43 2.25 1.53 o 1 -7 1 2.58 0.64 1.50 o 2 -7 1 219.21 211.92 2.80 o 3 -7 1 296.35 299.47 9.41 o 4 -7 1 190.00 199.01 11.25 o 5 -7 1 34.74 35.05 7.81 o -7 -6 1 171.92 153.14 3.58 o -6 -6 1 188.87 186.32 3.09 o -5 -6 1 37.71 35.13 1.70 o -4 -6 1 2.80 3.66 1.59 o -3 -6 1 18.41 18.60 1.70 o -2 -6 1 128.36 133.55 2.43 o -1 -6 1 47.54 53.09 1.94 o 0 -6 1 92.69 100.17 2.09 o 1 -6 1 34.65 36.00 1.63 o 2 -6 1 59.48 58.67 1.72 o 3 -6 1 109.45 113.87 1.94 o 4 -6 1 298.50 308.94 11.32 o 5 -6 1 185.40 179.46 9.34 o 6 -6 1 30.82 30.35 7.05 o -8 -5 1 0.43 1.66 1.43 o -7 -5 1 33.77 32.59 1.62 o -6 -5 1 758.58 764.44 8.91 o -5 -5 1 97.54 103.31 2.04 o -4 -5 1 72.08 74.16 2.06 o -3 -5 1 172.09 163.53 3.11 o -2 -5 1 348.51 346.75 3.65 o -1 -5 1 47.09 62.74 1.71 o 0 -5 1 811.11 844.87 12.53 o 1 -5 1 107.60 115.38 2.43 o 2 -5 1 0.28 0.77 1.13 o 3 -5 1 308.14 295.83 6.04 o 4 -5 1 82.56 86.59 2.81 o 5 -5 1 82.67 98.53 3.86 o 6 -5 1 28.82 31.50 6.10 o 7 -5 1 10.55 5.52 5.72 o -9 -4 1 13.39 12.34 2.07 o -8 -4 1 140.06 144.72 2.99 o -7 -4 1 37.17 38.46 1.27 o -6 -4 1 74.23 67.74 1.98 o -5 -4 1 194.73 195.64 2.29 o -4 -4 1 208.03 180.31 2.35 o -3 -4 1 161.99 147.10 2.04 o -2 -4 1 2.75 1.48 1.11 o -1 -4 1 376.55 480.97 2.91 o 0 -4 1 52.51 59.55 1.34 o 1 -4 1 1313.03 1309.68 9.54 o 2 -4 1 134.00 148.29 1.64 o 3 -4 1 138.23 156.59 2.47 o 4 -4 1 521.78 551.16 14.36 o 5 -4 1 104.74 111.37 2.90 o 6 -4 1 79.69 77.18 3.69 o 7 -4 1 0.07 0.37 2.45 o 8 -4 1 10.64 12.89 3.49 o -9 -3 1 0.69 1.68 1.84 o -8 -3 1 152.30 146.92 4.76 o -7 -3 1 0.73 0.89 1.09 o -6 -3 1 568.45 553.85 3.75 o -5 -3 1 185.99 185.61 2.00 o -4 -3 1 47.58 49.41 1.26 o -3 -3 1 5560.78 5696.70 32.87 o -2 -3 1 794.15 864.58 3.40 o -1 -3 1 418.34 507.75 4.83 o 0 -3 1 1456.90 1545.89 15.66 o 1 -3 1 1278.13 1374.57 10.93 o 2 -3 1 738.38 787.18 7.23 o 3 -3 1 297.02 270.46 4.11 o 4 -3 1 79.04 75.22 1.19 o 5 -3 1 37.79 37.28 0.54 o 6 -3 1 275.97 265.17 5.27 o 7 -3 1 103.13 104.93 3.91 o 8 -3 1 2.13 0.25 3.05 o 9 -3 1 2.17 3.30 3.30 o -9 -2 1 0.36 -1.02 2.92 o -8 -2 1 44.83 45.65 2.23 o -7 -2 1 44.27 42.09 1.29 o -6 -2 1 609.92 591.60 6.59 o -5 -2 1 1251.13 1187.18 3.31 o -4 -2 1 248.01 239.15 2.72 o -3 -2 1 328.64 367.27 5.14 o -2 -2 1 686.47 744.46 5.36 o -1 -2 1 900.13 931.83 7.79 o 0 -2 1 2553.01 2659.77 23.94 o 1 -2 1 592.65 592.22 5.25 o 2 -2 1 201.89 195.53 3.74 o 3 -2 1 24.77 22.71 0.55 o 4 -2 1 2043.81 1865.63 23.21 o 5 -2 1 14.52 14.53 0.94 o 6 -2 1 16.13 13.70 0.80 o 7 -2 1 140.79 142.31 6.86 o 8 -2 1 11.30 13.27 3.18 o 9 -2 1 11.51 12.07 3.49 o -9 -1 1 64.82 67.95 4.76 o -8 -1 1 32.11 37.67 1.74 o -7 -1 1 754.91 780.51 23.82 o -6 -1 1 172.38 134.90 8.50 o -5 -1 1 1100.91 1100.10 11.51 o -4 -1 1 28.07 30.87 0.66 o -3 -1 1 186.39 223.64 1.25 o -2 -1 1 85.35 80.87 1.76 o -1 -1 1 14.66 20.25 0.47 o 0 -1 1 2109.76 2134.28 23.58 o 1 -1 1 7.85 7.49 0.44 o 2 -1 1 0.06 4.75 1.41 o 3 -1 1 573.26 562.23 11.22 o 4 -1 1 280.55 233.20 4.31 o 5 -1 1 2678.23 2238.00 118.58 o 6 -1 1 75.13 46.50 14.08 o 7 -1 1 7.09 6.00 2.98 o 8 -1 1 47.97 54.04 4.13 o 9 -1 1 49.39 52.45 4.45 o -9 0 1 6.76 9.34 3.05 o -8 0 1 158.76 175.65 4.54 o -7 0 1 206.92 213.83 3.02 o -6 0 1 411.25 412.83 3.12 o -5 0 1 123.60 98.75 3.08 o -4 0 1 2503.19 2377.36 30.33 o -3 0 1 324.86 306.28 2.80 o -2 0 1 1370.12 1331.47 9.28 o -1 0 1 1392.12 1285.34 6.42 o 0 0 1 325.86 293.88 19.25 o 1 0 1 237.67 175.00 25.87 o 2 0 1 1349.42 1322.07 40.13 o 3 0 1 6119.83 5078.18 39.79 o 4 0 1 2.31 2.53 0.72 o 5 0 1 2.92 1.33 0.70 o 6 0 1 9.48 9.36 1.06 o 7 0 1 675.63 599.03 15.76 o 8 0 1 6.48 7.81 2.79 o 9 0 1 22.70 23.24 3.62 o 10 0 1 115.66 115.96 6.41 o -9 1 1 60.19 54.93 4.45 o -8 1 1 136.65 136.03 5.52 o -7 1 1 9.75 8.63 1.12 o -6 1 1 89.27 86.75 1.57 o -5 1 1 255.46 247.25 8.50 o -4 1 1 2018.64 1712.23 62.65 o -3 1 1 3978.42 3598.49 65.13 o -2 1 1 0.26 0.71 0.26 o -1 1 1 4654.24 4226.40 50.42 o 0 1 1 0.69 3.05 0.74 o 1 1 1 2117.62 2026.13 31.73 o 2 1 1 5.66 6.85 0.68 o 3 1 1 653.24 655.00 3.55 o 4 1 1 26.53 31.07 1.68 o 5 1 1 153.89 154.27 4.42 o 6 1 1 1102.45 1027.77 14.11 o 7 1 1 364.49 318.07 12.72 o 8 1 1 293.16 315.24 28.23 o 9 1 1 117.63 111.96 5.46 o 10 1 1 21.48 17.21 3.81 o -9 2 1 25.83 22.61 3.75 o -8 2 1 44.07 45.85 3.94 o -7 2 1 3.84 4.40 1.06 o -6 2 1 35.81 39.62 1.43 o -5 2 1 4.99 6.33 0.72 o -4 2 1 370.86 352.01 5.99 o -3 2 1 334.93 338.27 6.32 o -2 2 1 1361.48 1389.53 14.02 o -1 2 1 22788.02 17500.24 379.31 o 0 2 1 577.11 638.26 7.71 o 1 2 1 3569.62 3645.11 44.30 o 2 2 1 1330.04 1391.46 6.82 o 3 2 1 949.63 980.90 7.07 o 4 2 1 488.96 499.18 5.71 o 5 2 1 476.84 459.49 5.41 o 6 2 1 2001.93 1784.10 37.86 o 7 2 1 197.15 186.65 8.48 o 8 2 1 42.99 47.98 2.10 o 9 2 1 14.54 12.07 3.11 o 10 2 1 0.38 1.08 3.18 o -8 3 1 1.07 0.06 2.60 o -7 3 1 1.03 2.41 2.25 o -6 3 1 1.33 2.88 1.06 o -5 3 1 20.88 19.47 1.17 o -4 3 1 75.05 75.10 2.12 o -3 3 1 401.70 453.18 8.08 o -2 3 1 28.14 24.55 1.43 o -1 3 1 378.70 474.69 5.12 o 0 3 1 4630.44 4827.95 39.40 o 1 3 1 52.39 58.87 0.98 o 2 3 1 0.02 1.91 1.19 o 3 3 1 26.50 49.05 1.16 o 4 3 1 461.60 516.89 11.16 o 5 3 1 74.47 67.67 1.29 o 6 3 1 223.00 231.56 1.91 o 7 3 1 1088.68 1085.51 14.26 o 8 3 1 163.87 167.82 5.26 o 9 3 1 142.25 140.53 6.16 o 10 3 1 0.11 -0.89 3.24 o -8 4 1 27.35 28.01 3.81 o -7 4 1 3.35 1.12 2.57 o -6 4 1 31.16 33.99 1.50 o -5 4 1 284.44 290.70 3.67 o -4 4 1 45.88 47.10 1.25 o -3 4 1 681.90 744.32 9.97 o -2 4 1 773.43 832.84 10.97 o -1 4 1 156.35 191.74 2.37 o 0 4 1 485.93 538.55 4.29 o 1 4 1 329.67 387.79 7.63 o 2 4 1 2615.07 2777.56 15.79 o 3 4 1 16.43 14.11 1.15 o 4 4 1 1.04 0.07 1.01 o 5 4 1 488.36 530.98 9.93 o 6 4 1 70.65 69.68 1.58 o 7 4 1 308.95 340.24 4.75 o 8 4 1 41.11 43.38 1.50 o 9 4 1 217.64 240.79 10.88 o -7 5 1 18.44 12.45 2.72 o -6 5 1 19.14 16.23 2.58 o -5 5 1 11.63 12.86 1.27 o -4 5 1 89.62 106.40 4.67 o -3 5 1 140.34 142.84 3.40 o -2 5 1 549.54 600.86 3.24 o -1 5 1 10.21 15.51 1.76 o 0 5 1 315.88 371.70 3.49 o 1 5 1 626.08 678.69 9.36 o 2 5 1 3.13 2.79 1.55 o 3 5 1 834.88 891.46 5.18 o 4 5 1 24.99 30.30 1.28 o 5 5 1 254.43 272.24 2.48 o 6 5 1 0.63 2.22 1.24 o 7 5 1 61.01 65.59 1.83 o 8 5 1 24.41 26.53 1.57 o 9 5 1 37.37 37.35 2.29 o -6 6 1 78.20 76.27 9.27 o -5 6 1 65.93 69.61 3.07 o -4 6 1 13.91 17.78 2.14 o -3 6 1 259.63 274.70 7.03 o -2 6 1 1106.16 1172.25 18.15 o -1 6 1 127.46 132.40 2.11 o 0 6 1 7.55 5.18 1.45 o 1 6 1 2033.87 2124.32 10.93 o 2 6 1 194.59 190.17 2.50 o 3 6 1 34.73 35.74 1.76 o 4 6 1 0.30 1.15 1.19 o 5 6 1 30.56 30.17 1.52 o 6 6 1 24.65 24.35 1.54 o 7 6 1 158.50 166.70 2.54 o 8 6 1 173.34 167.28 3.30 o 9 6 1 91.43 88.89 2.31 o -6 7 1 0.19 5.46 8.19 o -5 7 1 0.02 -2.54 8.13 o -4 7 1 4.43 8.28 1.86 o -3 7 1 31.95 36.91 1.60 o -2 7 1 55.84 55.79 1.81 o -1 7 1 160.40 153.71 2.46 o 0 7 1 215.40 228.40 2.89 o 1 7 1 546.83 593.23 8.42 o 2 7 1 670.60 690.68 9.64 o 3 7 1 425.51 445.74 3.86 o 4 7 1 216.75 210.46 2.93 o 5 7 1 419.52 418.20 5.61 o 6 7 1 2.60 3.45 1.43 o 7 7 1 68.14 71.69 2.19 o 8 7 1 355.02 349.14 9.54 o -4 8 1 2.30 4.26 2.77 o -3 8 1 2.10 1.98 1.90 o -2 8 1 6.10 3.95 2.41 o -1 8 1 126.46 120.01 2.45 o 0 8 1 263.15 267.73 5.41 o 1 8 1 167.81 169.48 3.58 o 2 8 1 83.85 88.51 2.42 o 3 8 1 50.15 50.68 2.20 o 4 8 1 20.99 24.02 1.99 o 5 8 1 9.44 8.97 1.61 o 6 8 1 3.44 5.33 1.61 o 7 8 1 13.66 18.14 1.91 o -3 9 1 6.83 9.94 1.80 o -2 9 1 2.21 3.91 1.75 o -1 9 1 0.12 0.26 1.75 o 0 9 1 62.01 57.78 2.30 o 1 9 1 43.13 42.85 2.22 o 2 9 1 154.84 152.27 3.02 o 3 9 1 0.12 -0.69 1.84 o 4 9 1 38.44 40.84 2.32 o 5 9 1 97.16 97.08 2.93 o 6 9 1 0.28 2.25 1.72 o 0 10 1 3.58 4.69 2.04 o 1 10 1 5.39 4.15 2.08 o 2 10 1 51.07 48.21 2.56 o 3 10 1 143.96 135.87 3.23 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