#------------------------------------------------------------------------------ #$Date: 2011-08-08 08:56:15 +0300 (Mon, 08 Aug 2011) $ #$Revision: 23417 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2018129.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_2018129_Fobs loop_ _publ_author_name 'Szczesio, Ma\/lgorzata' 'Olczak, Andrzej' 'Go\/lka, Jolanta' 'Gobis, Katarzyna' 'Foks, Henryk' 'G\/l\'owka, Marek L.' _publ_section_title ; Planarity of heteroaryldithiocarbazic acid derivatives showing tuberculostatic activity. III. Mono- and diesters of 3-(pyrazin-2-ylcarbonyl)dithiocarbazic acid ; _journal_coeditor_code GD3386 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o235 _journal_page_last o240 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.121 _cell_angle_gamma 90.000 _cell_length_a 7.8332 _cell_length_b 21.0883 _cell_length_c 7.3920 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file gd3386F1sup3.hkl _[local]_cod_data_source_block F1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' A2_25_25_0 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 278.03 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h 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231.71 219.77 0.80 o 2 4 0 56.90 55.46 0.72 o 3 4 0 359.98 402.50 1.26 o 4 4 0 77.56 112.09 0.90 o 5 4 0 2.03 2.35 0.65 o 6 4 0 413.26 402.82 3.94 o 7 4 0 58.79 60.30 2.22 o 8 4 0 3.22 4.32 1.91 o 1 5 0 130.86 129.30 1.44 o 2 5 0 0.66 2.07 0.31 o 3 5 0 3233.06 3476.04 5.78 o 4 5 0 198.83 188.76 1.28 o 5 5 0 18.81 21.05 0.92 o 6 5 0 25.57 21.70 1.75 o 7 5 0 103.00 96.10 2.53 o 8 5 0 41.43 41.31 2.30 o 0 6 0 3828.57 3963.30 24.67 o 1 6 0 4.04 8.37 0.36 o 2 6 0 234.30 230.26 1.08 o 3 6 0 4043.34 4081.58 10.73 o 4 6 0 1405.36 1423.20 7.08 o 5 6 0 60.36 55.97 1.36 o 6 6 0 268.12 262.09 2.79 o 7 6 0 70.72 66.96 2.34 o 8 6 0 18.49 22.00 2.14 o 1 7 0 726.24 763.95 2.06 o 2 7 0 509.87 536.50 1.72 o 3 7 0 1339.05 1495.94 3.78 o 4 7 0 606.02 662.74 2.22 o 5 7 0 29.75 34.66 1.28 o 6 7 0 7.57 9.49 1.34 o 7 7 0 68.42 65.79 2.33 o 8 7 0 36.27 34.37 2.30 o 0 8 0 1184.21 1230.31 5.72 o 1 8 0 5892.31 5900.12 11.17 o 2 8 0 148.27 129.05 0.95 o 3 8 0 1544.34 1518.13 5.93 o 4 8 0 20.49 17.39 0.68 o 5 8 0 197.34 207.32 2.30 o 6 8 0 311.33 321.49 3.60 o 7 8 0 4.23 6.34 1.75 o 8 8 0 12.41 17.40 2.07 o 1 9 0 366.39 357.65 1.38 o 2 9 0 466.50 475.66 1.61 o 3 9 0 22.78 16.57 0.65 o 4 9 0 75.41 74.19 0.96 o 5 9 0 517.49 507.17 3.49 o 6 9 0 259.90 256.23 3.35 o 7 9 0 20.96 15.94 1.89 o 8 9 0 16.05 17.87 2.21 o 0 10 0 1243.63 1519.80 3.57 o 1 10 0 290.90 332.88 1.13 o 2 10 0 445.08 415.58 1.57 o 3 10 0 227.17 203.01 1.36 o 4 10 0 154.90 160.56 1.31 o 5 10 0 176.70 165.24 2.28 o 6 10 0 6.68 7.45 1.65 o 7 10 0 17.90 16.86 2.02 o 8 10 0 28.23 28.45 2.40 o 1 11 0 380.33 430.65 2.38 o 2 11 0 96.88 98.04 0.90 o 3 11 0 435.83 415.54 1.80 o 4 11 0 72.82 77.21 1.16 o 5 11 0 74.13 71.59 1.90 o 6 11 0 16.36 20.99 1.86 o 7 11 0 4.73 2.73 1.81 o 0 12 0 35.55 41.97 0.88 o 1 12 0 98.88 103.80 0.78 o 2 12 0 48.97 54.68 0.78 o 3 12 0 542.73 513.03 2.04 o 4 12 0 82.52 82.58 1.41 o 5 12 0 150.16 141.50 2.27 o 6 12 0 56.07 54.36 2.21 o 7 12 0 0.02 -0.09 1.86 o 1 13 0 428.42 384.04 1.80 o 2 13 0 11.51 12.80 0.79 o 3 13 0 3.75 3.42 0.78 o 4 13 0 1915.43 1847.48 5.45 o 5 13 0 7.27 5.77 1.14 o 6 13 0 62.86 63.68 2.38 o 7 13 0 49.30 46.93 2.06 o 0 14 0 1113.19 1146.33 10.03 o 1 14 0 123.95 116.99 1.37 o 2 14 0 865.20 819.13 3.45 o 3 14 0 1108.94 1075.43 3.40 o 4 14 0 365.81 368.73 2.58 o 5 14 0 4.02 5.90 1.21 o 6 14 0 0.37 0.63 1.47 o 7 14 0 9.48 7.35 1.85 o 1 15 0 861.38 841.69 3.19 o 2 15 0 1824.20 1755.07 6.21 o 3 15 0 1.48 3.41 0.94 o 4 15 0 7.22 7.75 0.98 o 5 15 0 175.88 175.54 2.33 o 6 15 0 15.99 16.69 1.72 o 7 15 0 64.85 73.38 2.53 o 0 16 0 599.75 553.62 4.28 o 1 16 0 140.55 126.78 1.53 o 2 16 0 325.81 315.60 2.24 o 3 16 0 4.62 5.58 1.08 o 4 16 0 151.64 152.36 2.24 o 5 16 0 130.38 128.55 2.15 o 6 16 0 121.41 125.37 2.65 o 1 17 0 201.07 174.11 2.41 o 2 17 0 5.93 4.56 1.05 o 3 17 0 80.39 77.80 1.48 o 4 17 0 0.76 0.86 1.27 o 5 17 0 58.91 56.95 2.08 o 6 17 0 21.19 24.28 2.22 o 0 18 0 19.47 19.70 1.79 o 1 18 0 8.27 4.89 1.01 o 2 18 0 16.71 15.00 1.07 o 3 18 0 11.98 13.13 1.11 o 4 18 0 8.96 9.72 1.37 o 5 18 0 35.79 37.90 1.97 o 6 18 0 2.08 2.48 2.09 o 1 19 0 109.00 113.09 1.82 o 2 19 0 18.08 22.77 1.17 o 3 19 0 79.53 75.13 1.53 o 4 19 0 3.11 3.05 1.37 o 5 19 0 2.18 3.78 1.76 o 6 19 0 17.10 15.11 2.29 o 0 20 0 11.04 13.03 1.87 o 1 20 0 138.63 125.82 1.96 o 2 20 0 2.51 2.82 1.05 o 3 20 0 11.22 13.39 1.19 o 4 20 0 44.13 45.47 1.79 o 5 20 0 15.27 18.56 2.32 o 1 21 0 252.95 243.77 2.57 o 2 21 0 155.83 155.93 2.19 o 3 21 0 1.68 1.41 1.14 o 4 21 0 60.83 57.11 2.04 o 5 21 0 104.70 115.48 2.88 o 0 22 0 80.81 82.42 2.68 o 1 22 0 4.30 5.56 1.31 o 2 22 0 0.59 1.69 1.29 o 3 22 0 10.76 11.87 1.38 o 4 22 0 2.00 2.76 1.65 o 1 23 0 46.10 48.05 1.70 o 2 23 0 125.47 123.03 2.19 o 3 23 0 0.11 0.17 1.45 o 4 23 0 29.71 28.32 1.92 o 0 24 0 16.62 13.77 2.05 o 1 24 0 7.41 8.44 1.45 o 2 24 0 0.29 2.13 1.43 o 3 24 0 2.52 0.83 1.53 o 1 25 0 6.05 7.58 1.47 o 2 25 0 0.69 2.51 1.51 o 0 26 0 0.78 -0.79 2.03 o 1 26 0 3.72 4.73 1.52 o -9 1 1 10.08 6.27 2.51 o -8 1 1 20.28 19.03 2.41 o -7 1 1 148.82 137.78 2.20 o -6 1 1 1.65 3.53 1.25 o -5 1 1 45.51 49.64 1.28 o -4 1 1 307.94 305.12 1.51 o -3 1 1 90.72 101.19 0.80 o -2 1 1 547.83 572.29 3.57 o -1 1 1 52.85 49.44 0.38 o 0 1 1 383.63 384.69 1.51 o 1 1 1 2316.22 2329.33 8.56 o 2 1 1 276.35 286.88 1.16 o 3 1 1 806.12 769.94 3.73 o 4 1 1 67.32 52.48 0.85 o 5 1 1 144.24 145.10 1.84 o 6 1 1 247.84 240.40 2.79 o 7 1 1 259.38 247.00 3.70 o 8 1 1 0.99 2.25 2.43 o -9 2 1 24.66 22.06 2.72 o -8 2 1 22.12 27.34 2.00 o -7 2 1 73.29 77.88 2.27 o -6 2 1 1620.81 1574.29 7.51 o -5 2 1 1040.67 1052.88 5.93 o -4 2 1 229.91 251.19 1.47 o -3 2 1 1783.06 1755.42 3.24 o -2 2 1 2535.11 2631.01 6.88 o -1 2 1 8174.95 8109.36 49.58 o 0 2 1 1331.86 1330.93 3.20 o 1 2 1 11009.11 10882.96 64.66 o 2 2 1 70.95 76.60 0.97 o 3 2 1 463.77 449.43 2.00 o 4 2 1 380.09 363.79 1.85 o 5 2 1 4.14 4.41 0.87 o 6 2 1 354.84 359.32 3.86 o 7 2 1 36.07 39.53 2.47 o 8 2 1 1.49 0.19 2.28 o -9 3 1 24.25 24.80 2.83 o -8 3 1 0.00 0.65 1.71 o -7 3 1 17.68 17.02 1.73 o -6 3 1 12.96 14.04 1.16 o -5 3 1 85.13 77.02 1.26 o -4 3 1 778.30 876.43 3.55 o -3 3 1 778.35 804.68 3.98 o -2 3 1 297.64 316.20 1.49 o -1 3 1 701.73 715.54 2.43 o 0 3 1 10.28 13.81 0.29 o 1 3 1 1153.28 1197.62 3.54 o 2 3 1 58.10 51.70 0.49 o 3 3 1 292.88 331.63 1.66 o 4 3 1 566.78 568.81 3.05 o 5 3 1 84.26 77.14 1.31 o 6 3 1 20.36 23.13 1.85 o 7 3 1 0.58 1.58 1.82 o 8 3 1 5.75 5.18 2.68 o -9 4 1 115.83 125.60 3.18 o -8 4 1 214.37 235.82 3.63 o -7 4 1 191.11 182.88 3.01 o -6 4 1 828.82 799.69 4.22 o -5 4 1 2049.51 2071.83 6.70 o -4 4 1 5.73 4.60 0.36 o -3 4 1 1749.22 1651.64 6.50 o -2 4 1 3675.67 3764.73 10.47 o -1 4 1 17.98 26.09 0.33 o 0 4 1 17964.36 17455.46 107.13 o 1 4 1 784.25 821.90 3.13 o 2 4 1 631.90 639.47 2.77 o 3 4 1 524.52 518.06 2.37 o 4 4 1 60.10 58.20 0.90 o 5 4 1 174.08 179.50 1.77 o 6 4 1 61.71 63.03 3.52 o 7 4 1 115.37 108.24 4.27 o 8 4 1 1.79 1.68 1.97 o -9 5 1 0.68 0.06 2.04 o -8 5 1 152.53 147.48 3.75 o -7 5 1 20.57 14.16 1.67 o -6 5 1 19.52 14.96 1.28 o -5 5 1 207.85 211.33 1.55 o -4 5 1 0.13 1.67 0.33 o -3 5 1 731.77 863.51 2.16 o -2 5 1 105.26 122.06 0.67 o -1 5 1 167.71 153.44 0.82 o 0 5 1 721.42 751.61 3.27 o 1 5 1 2335.11 2275.94 7.77 o 2 5 1 549.49 556.79 1.41 o 3 5 1 8.00 5.49 0.46 o 4 5 1 40.61 45.25 0.91 o 5 5 1 292.14 303.93 2.18 o 6 5 1 158.95 161.48 2.52 o 7 5 1 97.95 82.74 2.66 o 8 5 1 33.36 35.59 2.38 o -8 6 1 80.84 79.46 2.84 o -7 6 1 37.22 35.27 1.96 o -6 6 1 76.67 77.33 1.68 o -5 6 1 2.35 1.59 0.77 o -4 6 1 228.06 259.48 1.25 o -3 6 1 4999.29 5071.68 15.44 o -2 6 1 2246.60 2313.32 4.92 o -1 6 1 22.07 18.62 0.46 o 0 6 1 108.97 96.11 0.65 o 1 6 1 5.52 9.98 0.37 o 2 6 1 870.74 825.70 3.37 o 3 6 1 1467.23 1416.79 6.53 o 4 6 1 55.08 62.34 0.99 o 5 6 1 4.71 6.21 0.91 o 6 6 1 6.83 9.08 1.46 o 7 6 1 16.26 15.08 2.00 o 8 6 1 11.29 10.98 2.17 o -8 7 1 49.93 51.91 2.37 o -7 7 1 56.62 54.15 2.11 o -6 7 1 84.00 75.83 1.72 o -5 7 1 42.85 40.02 1.09 o -4 7 1 333.92 378.08 1.61 o -3 7 1 18.12 24.03 0.46 o -2 7 1 35.16 27.08 0.46 o -1 7 1 0.88 4.33 0.43 o 0 7 1 1194.79 1184.39 4.19 o 1 7 1 665.22 725.24 2.31 o 2 7 1 777.03 756.92 2.20 o 3 7 1 1512.64 1503.33 3.99 o 4 7 1 851.42 870.28 3.47 o 5 7 1 59.31 59.64 1.39 o 6 7 1 299.32 305.61 5.80 o 7 7 1 0.21 0.64 1.89 o -8 8 1 4.14 3.17 1.65 o -7 8 1 0.28 -0.07 1.61 o -6 8 1 279.86 252.08 3.18 o -5 8 1 3.94 1.67 0.87 o -4 8 1 248.09 257.27 1.54 o -3 8 1 104.33 104.38 0.95 o -2 8 1 1599.62 1656.33 2.85 o -1 8 1 22.93 29.32 0.56 o 0 8 1 133.95 132.00 0.94 o 1 8 1 1200.16 1270.75 5.00 o 2 8 1 26.59 33.04 0.55 o 3 8 1 20.42 22.53 0.74 o 4 8 1 337.82 315.94 2.03 o 5 8 1 115.94 119.01 2.15 o 6 8 1 69.74 70.85 2.01 o 7 8 1 8.10 9.36 1.98 o -8 9 1 0.11 2.86 1.67 o -7 9 1 53.21 53.28 1.85 o -6 9 1 218.63 204.88 2.99 o -5 9 1 12.85 17.16 0.96 o -4 9 1 225.67 177.37 1.39 o -3 9 1 143.28 145.13 1.14 o -2 9 1 2436.34 2474.71 5.76 o -1 9 1 224.56 240.92 1.12 o 0 9 1 389.35 381.17 2.39 o 1 9 1 233.27 240.08 1.43 o 2 9 1 657.68 662.18 2.32 o 3 9 1 539.58 540.24 3.01 o 4 9 1 225.27 204.13 2.04 o 5 9 1 0.71 1.51 1.06 o 6 9 1 190.14 192.82 2.78 o 7 9 1 22.48 20.39 2.17 o -8 10 1 221.93 221.92 4.76 o -7 10 1 73.18 62.84 1.97 o -6 10 1 112.31 114.63 2.15 o -5 10 1 360.98 359.48 3.01 o -4 10 1 113.41 113.74 1.24 o -3 10 1 1784.03 1767.18 4.65 o -2 10 1 580.47 561.34 1.64 o -1 10 1 125.55 121.82 0.90 o 0 10 1 4613.34 4700.27 16.70 o 1 10 1 297.11 310.69 1.51 o 2 10 1 12.48 13.66 0.73 o 3 10 1 708.13 691.58 4.19 o 4 10 1 359.27 359.69 2.72 o 5 10 1 0.95 1.48 1.08 o 6 10 1 1.03 1.24 1.74 o 7 10 1 52.22 50.16 3.24 o -8 11 1 12.58 12.30 1.84 o -7 11 1 89.83 95.12 2.28 o -6 11 1 17.42 21.90 1.52 o -5 11 1 383.69 381.13 2.53 o -4 11 1 388.07 395.86 2.01 o -3 11 1 178.13 169.78 1.34 o -2 11 1 780.15 749.64 2.75 o -1 11 1 1610.92 1560.49 3.65 o 0 11 1 64.56 66.73 0.68 o 1 11 1 678.63 642.43 2.72 o 2 11 1 651.47 604.39 3.43 o 3 11 1 8.29 10.17 0.84 o 4 11 1 20.89 19.31 0.94 o 5 11 1 122.10 113.62 1.85 o 6 11 1 5.35 5.46 1.81 o 7 11 1 0.03 0.28 2.06 o -8 12 1 46.81 55.79 2.26 o -7 12 1 0.08 0.57 1.50 o -6 12 1 388.86 386.16 4.90 o -5 12 1 98.82 101.45 2.07 o -4 12 1 79.41 76.27 1.14 o -3 12 1 1105.95 1097.49 4.74 o -2 12 1 349.06 338.18 1.76 o -1 12 1 213.17 206.07 1.21 o 0 12 1 192.51 144.59 1.06 o 1 12 1 289.75 274.18 1.39 o 2 12 1 154.40 152.63 1.31 o 3 12 1 575.68 556.75 2.97 o 4 12 1 22.38 20.62 0.97 o 5 12 1 41.25 39.24 1.45 o 6 12 1 99.94 100.79 3.59 o 7 12 1 0.50 0.69 1.96 o -8 13 1 43.14 42.95 2.21 o -7 13 1 101.65 96.77 2.40 o -6 13 1 4.64 4.25 1.43 o -5 13 1 115.50 113.15 1.68 o -4 13 1 123.05 119.15 1.41 o -3 13 1 276.72 262.39 1.74 o -2 13 1 21.25 26.07 0.84 o -1 13 1 667.78 644.36 2.99 o 0 13 1 175.42 169.94 1.28 o 1 13 1 195.05 183.19 1.38 o 2 13 1 18.24 14.49 0.78 o 3 13 1 6.86 9.03 0.89 o 4 13 1 11.17 13.49 1.08 o 5 13 1 28.91 30.56 1.66 o 6 13 1 89.94 93.83 3.58 o 7 13 1 0.91 0.80 2.77 o -7 14 1 24.97 25.43 1.89 o -6 14 1 7.16 5.26 1.46 o -5 14 1 11.22 12.92 1.12 o -4 14 1 476.22 459.26 2.53 o -3 14 1 245.06 249.62 1.90 o -2 14 1 46.19 47.14 0.99 o -1 14 1 0.87 0.90 0.63 o 0 14 1 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