#------------------------------------------------------------------------------ #$Date: 2011-08-08 08:56:15 +0300 (Mon, 08 Aug 2011) $ #$Revision: 23417 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230807.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_2230807_Fobs loop_ _publ_author_name 'Pederzolli, Fernanda Rosi Soares' 'Bresolin, Leandro' 'Carratu, Vanessa Santana' 'Locatelli, Aline' 'de Oliveira, Adriano Bof' _publ_section_title ; 1-(5-Bromo-2-oxoindolin-3-ylidene)thiosemicarbazide acetonitrile monosolvate ; _journal_coeditor_code NC2233 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1804 _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 129.258 _cell_angle_gamma 90.000 _cell_length_a 20.0172 _cell_length_b 13.3516 _cell_length_c 13.1903 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.7485 _[local]_cod_data_source_file nc2233Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 963.96 _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+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 77900.34 74618.28 921.59 o 4 0 0 60635.29 60648.38 966.76 o 6 0 0 38615.16 36925.09 655.38 o 8 0 0 463.97 369.60 50.34 o 10 0 0 135.98 183.67 47.90 o 12 0 0 5288.48 5051.22 167.82 o 14 0 0 18463.77 17354.80 624.15 o 16 0 0 2187.16 2609.29 225.39 o 18 0 0 4477.48 4620.43 320.74 o 20 0 0 850.14 936.22 199.38 o 1 1 0 4016.73 4402.89 77.54 o 3 1 0 10170.24 10771.40 102.63 o 5 1 0 15832.60 16049.82 208.74 o 7 1 0 6040.78 6694.03 101.41 o 9 1 0 1688.80 1902.63 56.50 o 11 1 0 104.81 120.34 36.65 o 13 1 0 1374.04 1401.86 69.77 o 15 1 0 4676.90 4504.91 190.02 o 17 1 0 56.67 60.68 91.95 o 19 1 0 4543.56 5007.04 239.06 o 0 2 0 16007.11 17117.78 234.10 o 2 2 0 16204.45 16423.79 141.24 o 4 2 0 4640.33 4992.68 68.31 o 6 2 0 23354.89 23052.72 275.59 o 8 2 0 10521.68 10424.20 149.66 o 10 2 0 996.99 1089.01 43.00 o 12 2 0 814.36 848.11 55.85 o 14 2 0 11120.71 10327.82 239.91 o 16 2 0 610.39 847.12 109.83 o 18 2 0 39.36 26.01 98.08 o 20 2 0 627.70 941.75 177.71 o 1 3 0 7548.38 7879.63 77.63 o 3 3 0 1656.10 1652.02 32.62 o 5 3 0 16287.11 15472.47 189.96 o 7 3 0 5291.63 4368.30 76.03 o 9 3 0 4886.58 5089.84 90.19 o 11 3 0 259.92 282.55 41.83 o 13 3 0 13231.88 13450.31 245.78 o 15 3 0 3688.42 3823.47 186.38 o 17 3 0 633.01 667.42 113.28 o 19 3 0 5199.58 5642.73 248.20 o 0 4 0 206.90 230.35 19.15 o 2 4 0 5400.02 5908.30 85.50 o 4 4 0 5862.29 5391.92 83.11 o 6 4 0 287.02 372.92 36.83 o 8 4 0 53.95 85.77 23.40 o 10 4 0 3586.13 3569.30 77.08 o 12 4 0 669.61 572.13 52.71 o 14 4 0 2683.21 2820.76 121.50 o 16 4 0 96.35 164.71 91.95 o 18 4 0 834.63 768.78 125.55 o 20 4 0 188.38 124.83 122.14 o 1 5 0 10144.54 9886.62 136.22 o 3 5 0 9369.75 9756.83 136.22 o 5 5 0 6949.97 6802.10 107.26 o 7 5 0 34801.69 33497.92 431.56 o 9 5 0 9379.17 8915.23 137.93 o 11 5 0 11741.69 11182.51 210.05 o 13 5 0 4634.31 4504.89 141.56 o 15 5 0 403.97 343.11 94.86 o 17 5 0 104.04 189.14 101.00 o 19 5 0 684.24 877.36 140.98 o 0 6 0 5662.46 5340.81 118.38 o 2 6 0 2401.60 1843.84 47.96 o 4 6 0 229.05 118.57 20.22 o 6 6 0 19554.89 17883.17 266.85 o 8 6 0 25672.47 24402.07 325.45 o 10 6 0 176.43 130.86 39.58 o 12 6 0 10363.10 10461.72 240.13 o 14 6 0 1281.38 1474.45 163.64 o 16 6 0 24.46 34.67 91.95 o 18 6 0 286.35 199.38 110.33 o 1 7 0 8072.17 9321.35 135.54 o 3 7 0 290.07 305.61 26.49 o 5 7 0 595.62 793.49 36.46 o 7 7 0 1006.63 1143.36 45.36 o 9 7 0 1502.58 1545.63 67.99 o 11 7 0 1983.09 1920.58 176.63 o 13 7 0 58.72 13.13 61.15 o 15 7 0 285.10 290.40 98.08 o 17 7 0 1487.84 1643.01 153.24 o 19 7 0 536.56 364.09 182.04 o 0 8 0 7402.76 8421.43 180.04 o 2 8 0 5561.25 5790.34 105.42 o 4 8 0 50.52 67.03 25.00 o 6 8 0 11546.31 11366.87 168.63 o 8 8 0 3248.84 2923.84 90.40 o 10 8 0 1758.69 2064.20 108.54 o 12 8 0 7304.02 7410.90 251.11 o 14 8 0 2594.32 2959.68 136.74 o 16 8 0 243.81 319.50 107.14 o 18 8 0 48.51 -60.68 164.71 o 1 9 0 13924.36 15456.98 305.06 o 3 9 0 12179.54 12947.45 186.33 o 5 9 0 6120.07 6428.56 122.31 o 7 9 0 44683.94 43442.36 685.39 o 9 9 0 1930.84 2133.18 139.10 o 11 9 0 5691.26 5478.09 163.29 o 13 9 0 3092.29 3211.69 136.38 o 15 9 0 228.26 259.32 107.14 o 17 9 0 106.62 -43.34 147.37 o 0 10 0 7288.10 8573.37 329.41 o 2 10 0 961.99 1109.05 64.90 o 4 10 0 2180.16 2239.83 81.20 o 6 10 0 299.48 229.53 46.20 o 8 10 0 1.35 0.00 50.05 o 10 10 0 235.22 146.67 63.26 o 12 10 0 705.93 786.57 86.66 o 14 10 0 838.49 1308.98 190.71 o 16 10 0 1028.89 1213.62 199.38 o 1 11 0 34944.06 35870.15 806.04 o 3 11 0 734.12 777.60 58.39 o 5 11 0 8075.72 8125.44 198.36 o 7 11 0 8072.05 8167.91 201.58 o 9 11 0 1475.01 1646.52 120.42 o 11 11 0 768.02 848.17 89.81 o 13 11 0 5093.42 5019.19 303.41 o 15 11 0 2252.39 2115.17 234.06 o 0 12 0 764.55 702.17 121.36 o 2 12 0 545.96 502.90 99.69 o 4 12 0 32.99 65.02 67.43 o 6 12 0 1613.09 1430.39 110.33 o 8 12 0 4803.99 4032.62 481.11 o 10 12 0 43.49 91.02 85.82 o 12 12 0 2009.86 1707.74 208.05 o 14 12 0 1715.08 1517.03 216.72 o 1 13 0 832.63 797.62 91.95 o 3 13 0 66.09 18.42 143.03 o 5 13 0 1810.26 1816.28 177.71 o 7 13 0 527.97 483.18 112.69 o 9 13 0 125.37 0.00 85.82 o 11 13 0 232.21 251.39 104.21 o 13 13 0 1757.23 1551.70 208.05 o 0 14 0 12285.09 13341.18 511.46 o 2 14 0 2559.23 2800.43 153.24 o 4 14 0 3827.41 3640.11 168.48 o 6 14 0 6557.01 6490.54 229.80 o 8 14 0 1234.74 1247.04 173.37 o 10 14 0 1618.50 1594.90 164.71 o 12 14 0 1045.11 1378.33 208.05 o 1 15 0 4042.21 4033.72 183.89 o 3 15 0 365.95 300.61 94.86 o 5 15 0 1933.62 1901.93 143.95 o 7 15 0 93.78 -30.48 94.86 o 9 15 0 111.62 -20.23 101.00 o 11 15 0 380.58 294.74 173.37 o 0 16 0 39.22 -112.69 130.03 o 2 16 0 714.35 686.59 116.46 o 4 16 0 5.93 -50.66 97.50 o 6 16 0 1570.54 1947.79 156.22 o 8 16 0 1803.14 1932.29 238.39 o 1 17 0 3497.76 3937.15 208.41 o 3 17 0 101.98 -65.02 104.21 o 5 17 0 429.16 335.50 113.28 o -21 1 1 309.46 639.26 264.40 o -19 1 1 2.25 -78.86 94.86 o -17 1 1 120.05 98.05 173.37 o -15 1 1 5184.61 5219.87 199.38 o -13 1 1 16176.37 16242.15 281.63 o -11 1 1 5412.76 4908.22 88.83 o -9 1 1 29071.86 26527.00 343.14 o -7 1 1 5074.28 4751.84 94.98 o -5 1 1 40531.93 41607.23 445.03 o -3 1 1 19583.51 18806.41 172.91 o -1 1 1 381.11 398.99 8.17 o 1 1 1 12374.63 12605.90 159.81 o 3 1 1 12825.31 12056.18 353.13 o 5 1 1 16016.67 14891.69 216.27 o 7 1 1 168.26 116.55 26.91 o 9 1 1 12229.53 11952.04 211.21 o 11 1 1 8857.77 8614.59 185.18 o 13 1 1 415.46 558.29 57.08 o 15 1 1 297.92 282.78 95.36 o 17 1 1 3036.47 3466.62 193.01 o 19 1 1 1444.33 1505.92 159.37 o -20 2 1 1531.37 1456.40 150.08 o -18 2 1 1585.29 1715.12 177.71 o -16 2 1 2957.43 3083.41 394.43 o -14 2 1 3214.52 3260.54 194.37 o -12 2 1 61.12 74.83 31.37 o -10 2 1 40585.10 41150.98 525.31 o -8 2 1 30660.96 31921.67 405.67 o -6 2 1 7533.13 8057.54 112.03 o -4 2 1 29101.52 29023.09 297.15 o -2 2 1 10964.91 10282.45 93.61 o 0 2 1 6009.08 6380.51 64.00 o 2 2 1 1759.05 1747.35 62.47 o 4 2 1 48223.78 47214.92 588.44 o 6 2 1 42421.71 42048.27 579.06 o 8 2 1 9969.46 9397.17 171.17 o 10 2 1 28948.61 28274.74 453.98 o 12 2 1 4724.26 4356.64 117.94 o 14 2 1 206.82 145.18 64.68 o 16 2 1 42.45 -21.22 112.69 o 18 2 1 448.59 442.11 122.59 o -21 3 1 173.74 65.02 122.59 o -19 3 1 394.10 390.09 116.46 o -17 3 1 364.92 338.08 98.08 o -15 3 1 222.14 212.43 160.37 o -13 3 1 245.85 264.33 43.97 o -11 3 1 784.87 789.62 38.45 o -9 3 1 118.82 126.81 21.18 o -7 3 1 4312.07 4271.85 66.42 o -5 3 1 4914.69 4939.56 68.74 o -3 3 1 11340.02 11678.97 124.50 o -1 3 1 2469.43 2798.65 36.52 o 1 3 1 2415.32 2529.34 128.53 o 3 3 1 6020.58 5806.57 79.99 o 5 3 1 5408.34 5447.34 94.54 o 7 3 1 58.64 43.34 26.91 o 9 3 1 52.81 34.08 33.42 o 11 3 1 5242.96 5053.59 125.12 o 13 3 1 7712.47 7662.05 196.69 o 15 3 1 128.88 213.13 104.02 o 17 3 1 2530.14 2883.14 180.75 o 19 3 1 198.87 169.15 119.41 o -20 4 1 1889.88 2187.71 174.62 o -18 4 1 3148.65 3230.24 183.89 o -16 4 1 12435.30 12109.64 706.50 o -14 4 1 83.02 72.60 56.09 o -12 4 1 11058.79 10539.96 162.07 o -10 4 1 7591.42 7264.05 116.68 o -8 4 1 16752.12 16533.27 205.85 o -6 4 1 3308.14 3211.51 102.70 o -4 4 1 7764.99 7145.44 145.21 o -2 4 1 99371.78 97403.99 980.08 o 2 4 1 13482.32 12875.49 159.09 o 4 4 1 65546.48 65706.42 891.43 o 6 4 1 26131.39 27070.26 382.95 o 8 4 1 3779.18 3757.81 101.37 o 10 4 1 14350.72 14229.69 252.40 o 12 4 1 3104.11 3254.09 122.62 o 14 4 1 675.99 871.69 83.31 o 16 4 1 4388.85 4491.85 208.14 o 18 4 1 1817.28 1962.88 165.50 o -19 5 1 219.78 199.38 110.33 o -17 5 1 464.44 474.27 107.14 o -15 5 1 5300.81 5068.31 433.44 o -13 5 1 869.31 1085.95 74.74 o -11 5 1 4776.73 4787.97 93.54 o -9 5 1 16391.72 15344.89 212.77 o -7 5 1 745.23 1107.51 38.77 o -5 5 1 4866.25 5596.28 231.41 o -3 5 1 15031.85 13498.01 179.82 o -1 5 1 12977.70 14443.71 207.73 o 1 5 1 619.16 2019.81 104.02 o 3 5 1 31325.33 31688.51 403.29 o 5 5 1 4622.41 4730.71 88.25 o 7 5 1 22.30 -4.51 31.28 o 9 5 1 851.55 918.59 54.93 o 11 5 1 1208.01 1327.85 69.15 o 13 5 1 4563.35 4492.77 161.97 o 15 5 1 879.35 1286.28 177.71 o 17 5 1 1236.93 1362.15 143.95 o -20 6 1 696.96 844.79 216.72 o -18 6 1 11.55 7.88 169.04 o -16 6 1 5074.63 5180.18 214.28 o -14 6 1 273.73 307.74 79.69 o -12 6 1 436.44 393.83 58.24 o -10 6 1 6237.56 6314.44 109.42 o -8 6 1 785.67 909.07 38.11 o -6 6 1 1920.39 2484.05 56.32 o -4 6 1 1137.55 1480.08 117.03 o -2 6 1 9435.55 8693.62 134.82 o 0 6 1 633.35 1359.15 53.22 o 2 6 1 35157.02 36977.78 468.74 o 4 6 1 5543.30 5490.55 122.77 o 6 6 1 75.34 119.92 32.29 o 8 6 1 234.86 318.89 60.78 o 10 6 1 3040.97 3082.05 97.16 o 12 6 1 769.31 706.87 76.64 o 14 6 1 80.16 63.50 68.27 o 16 6 1 1221.50 1101.04 131.68 o 18 6 1 117.48 104.02 164.71 o -19 7 1 32.16 37.49 216.72 o -17 7 1 15459.17 15174.65 425.98 o -15 7 1 5688.52 5821.59 225.39 o -13 7 1 4123.12 4038.80 136.38 o -11 7 1 10840.95 10466.87 233.31 o -9 7 1 5071.64 4548.20 88.83 o -7 7 1 15928.32 16254.19 224.09 o -5 7 1 1658.70 2026.34 195.65 o -3 7 1 57153.95 55491.90 762.60 o -1 7 1 45258.52 53324.67 733.91 o 1 7 1 12314.32 15000.87 677.50 o 3 7 1 22625.04 20646.54 299.22 o 5 7 1 6374.89 6567.00 132.14 o 7 7 1 166.32 143.29 36.65 o 9 7 1 3227.32 3238.04 99.55 o 11 7 1 18085.77 18196.32 371.94 o 13 7 1 5422.81 4887.26 217.03 o 15 7 1 600.70 581.00 113.28 o 17 7 1 6593.84 7004.33 390.09 o -18 8 1 594.89 457.33 122.59 o -16 8 1 2828.73 3254.24 186.88 o -14 8 1 592.12 547.59 97.50 o -12 8 1 41.05 76.14 57.86 o -10 8 1 48.65 47.41 51.56 o -8 8 1 292.08 373.06 33.48 o -6 8 1 3137.04 2984.86 76.24 o -4 8 1 8299.96 9319.39 139.76 o -2 8 1 6761.14 5912.93 119.14 o 0 8 1 47.01 895.21 64.14 o 2 8 1 17576.66 17261.87 258.14 o 4 8 1 53.34 119.56 42.02 o 6 8 1 2095.09 2220.96 76.69 o 8 8 1 4062.36 3936.82 108.23 o 10 8 1 297.60 357.48 63.26 o 12 8 1 4046.52 4150.25 149.98 o 14 8 1 267.89 193.02 95.36 o 16 8 1 2494.96 2687.31 251.39 o -17 9 1 441.34 442.56 115.98 o -15 9 1 2006.85 2042.44 146.73 o -13 9 1 2026.92 2089.04 111.27 o -11 9 1 648.05 684.38 72.98 o -9 9 1 6409.81 5465.33 149.98 o -7 9 1 1574.79 1532.98 53.97 o -5 9 1 1594.56 1813.38 76.08 o -3 9 1 9235.78 8484.24 160.28 o -1 9 1 466.37 463.90 68.82 o 1 9 1 97.58 545.87 188.86 o 3 9 1 8300.24 8627.16 165.76 o 5 9 1 6962.47 6791.58 142.94 o 7 9 1 1508.79 1437.19 69.15 o 9 9 1 2197.52 2436.18 110.11 o 11 9 1 2960.13 3411.11 219.66 o 13 9 1 154.27 299.49 94.86 o 15 9 1 1494.31 1673.06 216.72 o -18 10 1 66.68 -156.04 156.04 o -16 10 1 1574.60 1597.41 150.08 o -14 10 1 2315.02 2331.56 182.04 o -12 10 1 571.18 675.39 94.17 o -10 10 1 1810.75 2010.43 101.69 o -8 10 1 3549.47 3690.43 141.56 o -6 10 1 1460.22 1498.88 78.01 o -4 10 1 13021.73 12683.87 204.59 o -2 10 1 24149.80 22510.41 373.71 o 0 10 1 2352.37 4093.35 332.64 o 2 10 1 2075.29 2576.77 105.10 o 4 10 1 5096.50 4687.20 115.78 o 6 10 1 66.22 38.60 43.02 o 8 10 1 480.79 463.82 66.61 o 10 10 1 6461.84 6170.50 351.08 o 12 10 1 5238.23 5321.78 342.41 o 14 10 1 130.03 112.69 147.37 o 16 10 1 3129.63 3484.83 294.74 o -17 11 1 2500.47 2539.94 260.06 o -15 11 1 178.31 416.10 156.04 o -13 11 1 3178.74 3134.26 174.62 o -11 11 1 708.37 583.37 90.51 o -9 11 1 10.14 62.96 61.60 o -7 11 1 537.71 369.08 63.26 o -5 11 1 5216.04 5116.29 146.42 o -3 11 1 562.73 623.97 76.44 o -1 11 1 5191.87 5175.75 171.63 o 1 11 1 568.60 668.99 55.16 o 3 11 1 8402.52 8492.70 177.67 o 5 11 1 5458.91 5449.48 190.02 o 7 11 1 541.54 561.84 112.69 o 9 11 1 38.54 121.04 82.58 o 11 11 1 349.32 329.41 98.08 o 13 11 1 2667.23 2713.31 251.39 o 15 11 1 505.35 459.44 182.04 o -16 12 1 622.42 459.44 182.04 o -14 12 1 3284.14 3354.80 268.73 o -12 12 1 113.03 380.90 101.00 o -10 12 1 6920.19 6713.21 205.51 o -8 12 1 4194.40 4168.98 144.65 o -6 12 1 254.16 463.00 82.58 o -4 12 1 1699.86 1766.56 99.68 o -2 12 1 467.17 568.27 79.69 o 0 12 1 2266.27 2454.46 186.38 o 2 12 1 937.51 866.96 91.95 o 4 12 1 11595.30 10459.95 294.23 o 6 12 1 4023.27 3971.21 171.63 o 8 12 1 1330.76 1218.44 113.28 o 10 12 1 6482.22 6435.06 242.72 o 12 12 1 220.66 302.41 107.14 o 14 12 1 471.46 277.40 173.37 o -15 13 1 1454.82 1525.70 216.72 o -13 13 1 20.52 112.69 138.70 o -11 13 1 3292.66 3155.42 242.72 o -9 13 1 15937.25 15301.56 429.10 o -7 13 1 403.48 457.53 94.86 o -5 13 1 5693.09 5972.73 208.41 o -3 13 1 5381.83 4649.91 180.75 o -1 13 1 3682.49 3928.85 165.50 o 1 13 1 49.47 346.15 79.69 o 3 13 1 4877.23 5036.77 190.02 o 5 13 1 12602.31 12317.68 340.16 o 7 13 1 649.14 824.69 255.73 o 9 13 1 5287.40 4793.64 229.72 o 11 13 1 2792.82 3062.71 180.75 o 13 13 1 51.22 -8.67 156.04 o -12 14 1 1.49 -26.01 138.70 o -10 14 1 244.24 138.70 138.70 o -8 14 1 81.64 130.03 91.95 o -6 14 1 1504.81 1222.42 138.70 o -4 14 1 892.78 872.61 103.67 o -2 14 1 105.69 -8.67 79.69 o 0 14 1 220.83 67.42 82.58 o 2 14 1 71.25 143.03 85.82 o 4 14 1 74.14 34.67 86.69 o 6 14 1 43.60 47.83 88.72 o 8 14 1 0.82 18.74 94.86 o 10 14 1 24.25 39.01 104.21 o -11 15 1 1168.94 1170.28 190.71 o -9 15 1 3386.05 3051.39 251.39 o -7 15 1 583.73 614.37 107.14 o -5 15 1 1433.91 1501.49 128.72 o -3 15 1 5529.00 5281.56 211.41 o -1 15 1 2086.84 2236.38 169.04 o 1 15 1 137.16 296.31 125.70 o 3 15 1 1378.83 1422.52 128.72 o 5 15 1 8014.12 8455.95 281.97 o 7 15 1 87.31 130.03 101.00 o 9 15 1 3634.03 3287.91 195.86 o -10 16 1 7973.21 7645.82 398.76 o -8 16 1 3227.48 2834.67 251.39 o -6 16 1 1264.28 1410.54 242.72 o -4 16 1 3936.28 3569.08 190.02 o -2 16 1 249.57 294.74 104.21 o 0 16 1 159.32 252.18 117.03 o 2 16 1 204.71 490.90 173.37 o 4 16 1 5151.39 4931.91 217.54 o 6 16 1 2279.32 2662.02 174.62 o 8 16 1 464.02 416.10 173.37 o -7 17 1 100.48 -95.36 147.37 o -5 17 1 355.92 642.99 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