#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211842.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_2211842_Fobs loop_ _publ_author_name 'Wang, Jian-Gang' 'Jian, Fang-Fang' 'Qin, Yong-Qi' 'Wang, Yan' _publ_section_title ; 1-[1-(3-Nitrophenyl)ethylidene]thiosemicarbazide ; _journal_coeditor_code HG2138 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o10 _journal_page_last o11 _journal_volume 63 _journal_year 2007 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.7560 _cell_length_b 8.0690 _cell_length_c 19.8350 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7838 _[local]_cod_data_source_file hg2138Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.00 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -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 3810.00 3470.39 58.26 o 4 0 0 4.35 -5.58 21.28 o 6 0 0 871.75 494.72 24.25 o 8 0 0 1459.99 878.68 35.06 o 10 0 0 993.54 594.86 37.33 o 12 0 0 6634.91 3717.41 106.76 o 14 0 0 209.35 171.30 36.46 o 16 0 0 1067.06 1003.05 72.57 o 2 1 0 2355.57 2402.80 57.22 o 4 1 0 6186.60 5971.93 116.53 o 6 1 0 612.97 465.07 23.38 o 8 1 0 6722.22 3829.05 111.47 o 10 1 0 304.02 136.07 28.09 o 12 1 0 773.99 369.12 34.71 o 14 1 0 132.81 145.66 32.80 o 16 1 0 1.80 95.77 69.08 o 0 2 0 630.29 635.85 18.32 o 2 2 0 15530.92 16550.05 180.03 o 4 2 0 7137.66 7410.22 142.87 o 6 2 0 117.25 109.38 16.05 o 8 2 0 451.04 555.95 31.23 o 10 2 0 13.50 5.58 43.09 o 12 2 0 37.28 50.94 25.99 o 14 2 0 131.75 197.12 42.22 o 16 2 0 26.87 29.48 74.14 o 2 3 0 4637.51 4512.70 114.09 o 4 3 0 232.51 274.40 20.06 o 6 3 0 1290.98 1555.87 42.91 o 8 3 0 893.39 977.41 40.82 o 10 3 0 1373.04 1503.19 55.47 o 12 3 0 392.82 442.74 40.65 o 14 3 0 23.85 77.45 65.07 o 16 3 0 1.81 61.23 75.01 o 0 4 0 571.15 687.14 28.43 o 2 4 0 1775.67 1654.08 51.98 o 4 4 0 45.40 58.79 38.90 o 6 4 0 118.87 149.67 21.98 o 8 4 0 17.78 0.00 38.90 o 10 4 0 24.30 52.33 48.84 o 12 4 0 216.41 273.01 39.77 o 14 4 0 93.90 82.51 72.92 o 16 4 0 26.15 139.73 87.92 o 2 5 0 92.48 100.83 19.54 o 4 5 0 290.10 271.78 27.21 o 6 5 0 2179.26 2406.98 68.56 o 8 5 0 78.99 123.51 31.57 o 10 5 0 265.23 280.33 36.63 o 12 5 0 37.27 87.22 32.62 o 14 5 0 1.68 -74.14 74.14 o 0 6 0 19.95 37.16 45.18 o 2 6 0 59.03 49.89 23.90 o 4 6 0 150.33 115.48 25.64 o 6 6 0 56.56 76.41 49.37 o 8 6 0 0.08 57.39 40.65 o 10 6 0 9.47 -60.18 60.18 o 12 6 0 102.88 163.11 43.44 o 14 6 0 32.43 82.86 40.12 o 2 7 0 450.38 362.50 38.38 o 4 7 0 343.79 391.45 35.06 o 6 7 0 909.72 887.05 53.03 o 8 7 0 356.83 422.85 43.44 o 10 7 0 0.91 0.00 57.57 o 12 7 0 57.55 -20.06 76.41 o 0 8 0 4875.21 4343.49 125.43 o 2 8 0 176.86 167.82 35.76 o 4 8 0 129.29 64.72 75.01 o 6 8 0 10.46 -25.12 56.00 o 8 8 0 38.67 0.00 73.79 o 10 8 0 0.51 -20.06 63.32 o 2 9 0 4.38 38.90 30.70 o 4 9 0 46.58 66.11 69.95 o 6 9 0 55.89 0.00 66.81 o 8 9 0 354.47 454.08 52.51 o 1 1 1 80.86 109.53 6.72 o 2 1 1 227.13 252.95 13.34 o 3 1 1 1194.09 1148.31 24.11 o 4 1 1 496.90 482.96 26.60 o 5 1 1 494.18 454.61 14.68 o 6 1 1 234.25 192.45 20.58 o 7 1 1 71.54 77.11 11.90 o 8 1 1 2537.45 1546.17 45.09 o 9 1 1 4.97 -5.53 26.70 o 10 1 1 32.61 44.50 18.87 o 11 1 1 0.01 2.63 35.74 o 12 1 1 5.54 -41.26 41.26 o 13 1 1 25.97 -2.92 78.50 o 14 1 1 0.04 51.60 33.57 o 15 1 1 3.13 -59.66 59.66 o 16 1 1 79.14 139.99 33.39 o 0 2 1 1907.48 2212.21 116.53 o 1 2 1 32586.81 34430.73 174.02 o 2 2 1 4106.20 4661.17 104.40 o 3 2 1 57.02 64.85 8.39 o 4 2 1 1696.03 1748.25 38.30 o 5 2 1 87.23 89.12 10.73 o 6 2 1 160.33 279.91 19.97 o 7 2 1 6.81 -5.32 36.02 o 8 2 1 79.29 59.06 26.52 o 9 2 1 71.41 18.08 32.86 o 10 2 1 105.05 115.07 23.64 o 11 2 1 686.55 550.60 29.23 o 12 2 1 401.57 359.46 39.86 o 13 2 1 131.81 123.60 54.08 o 14 2 1 269.73 383.17 32.69 o 15 2 1 0.04 18.15 40.74 o 16 2 1 30.85 70.52 52.79 o 1 3 1 5595.94 6131.77 91.01 o 2 3 1 878.98 942.35 30.79 o 3 3 1 395.74 434.75 15.23 o 4 3 1 504.56 429.23 24.07 o 5 3 1 2804.26 3393.56 67.41 o 6 3 1 3432.31 4317.47 80.05 o 7 3 1 301.90 317.14 18.90 o 8 3 1 331.33 218.72 19.10 o 9 3 1 368.36 453.62 27.74 o 10 3 1 2889.26 3327.19 72.57 o 11 3 1 4.05 -10.16 64.28 o 12 3 1 501.11 548.04 66.72 o 13 3 1 195.96 286.21 29.31 o 14 3 1 7.66 13.28 43.59 o 15 3 1 11.82 85.68 37.85 o 16 3 1 0.09 -21.97 50.46 o 0 4 1 4814.57 5060.25 146.01 o 1 4 1 355.78 432.59 23.46 o 2 4 1 8486.20 8632.88 128.30 o 3 4 1 3346.98 3575.33 104.93 o 4 4 1 2362.05 2557.68 54.46 o 5 4 1 168.32 186.06 18.23 o 6 4 1 582.92 737.60 24.61 o 7 4 1 32.91 61.11 19.30 o 8 4 1 170.54 202.48 19.79 o 9 4 1 536.64 667.38 28.19 o 10 4 1 266.76 301.03 23.30 o 11 4 1 442.04 550.70 30.28 o 12 4 1 17.96 -33.92 91.32 o 13 4 1 42.70 16.71 42.97 o 14 4 1 114.88 81.73 58.44 o 15 4 1 5.19 -49.94 49.94 o 16 4 1 196.71 364.19 39.90 o 1 5 1 158.71 142.20 20.06 o 2 5 1 1262.68 1288.42 55.04 o 3 5 1 0.01 0.72 40.56 o 4 5 1 1.29 12.50 26.98 o 5 5 1 561.57 667.37 26.03 o 6 5 1 813.60 804.36 32.97 o 7 5 1 290.76 323.43 23.07 o 8 5 1 1269.08 1593.83 40.15 o 9 5 1 22.22 35.98 38.27 o 10 5 1 2540.91 3037.24 63.77 o 11 5 1 126.67 140.74 25.40 o 12 5 1 181.46 217.94 97.34 o 13 5 1 11.34 -17.30 42.36 o 14 5 1 123.56 218.23 36.98 o 15 5 1 2.94 53.91 47.88 o 0 6 1 3001.95 2578.91 54.02 o 1 6 1 605.59 612.20 25.92 o 2 6 1 2534.09 2535.26 52.48 o 3 6 1 48.42 -16.62 84.52 o 4 6 1 343.92 304.38 23.07 o 5 6 1 54.82 72.75 33.96 o 6 6 1 56.13 70.24 35.44 o 7 6 1 1.58 16.94 32.92 o 8 6 1 28.20 52.85 38.20 o 9 6 1 7.34 58.74 37.22 o 10 6 1 24.41 59.01 43.86 o 11 6 1 3.76 20.25 29.92 o 12 6 1 42.33 57.14 47.65 o 13 6 1 4.60 74.46 44.71 o 14 6 1 136.78 190.17 37.62 o 1 7 1 1.47 -27.51 66.03 o 2 7 1 143.00 124.36 19.96 o 3 7 1 69.52 -30.92 38.14 o 4 7 1 497.72 456.56 28.22 o 5 7 1 342.69 344.93 47.27 o 6 7 1 576.48 563.60 32.50 o 7 7 1 163.13 167.82 25.10 o 8 7 1 1236.68 1368.54 47.53 o 9 7 1 31.56 -43.42 43.42 o 10 7 1 142.33 228.20 29.39 o 11 7 1 43.77 -23.16 54.87 o 12 7 1 302.05 414.10 37.31 o 0 8 1 1108.27 938.13 89.58 o 1 8 1 136.78 112.52 26.02 o 2 8 1 460.54 462.09 51.64 o 3 8 1 0.95 -0.77 38.97 o 4 8 1 271.59 227.34 28.56 o 5 8 1 4.70 19.88 39.95 o 6 8 1 89.04 104.90 98.56 o 7 8 1 2.66 42.14 42.33 o 8 8 1 11.34 49.12 44.60 o 9 8 1 9.06 13.88 49.40 o 10 8 1 20.22 5.26 76.58 o 11 8 1 28.88 57.35 47.05 o 1 9 1 34.35 -4.33 47.11 o 2 9 1 25.49 -4.34 44.24 o 3 9 1 36.37 -49.85 62.80 o 4 9 1 195.08 181.29 29.47 o 5 9 1 28.51 5.25 95.25 o 6 9 1 368.86 267.82 35.13 o 7 9 1 15.30 18.79 41.95 o 8 9 1 92.75 75.71 56.36 o 0 0 2 253.14 348.12 7.65 o 1 0 2 1445.27 1507.41 340.08 o 2 0 2 359.09 393.30 87.83 o 3 0 2 6182.38 4448.73 1923.77 o 4 0 2 1277.99 829.19 380.29 o 5 0 2 6438.19 2538.99 1415.09 o 6 0 2 268.32 135.80 59.92 o 7 0 2 402.13 252.85 118.19 o 8 0 2 1010.01 589.64 159.09 o 9 0 2 201.73 70.09 67.07 o 10 0 2 86.09 27.00 32.73 o 11 0 2 1872.51 663.13 203.40 o 12 0 2 21.08 -29.79 40.06 o 13 0 2 33.89 14.75 24.66 o 14 0 2 177.57 153.18 23.42 o 15 0 2 14.94 -45.70 45.70 o 16 0 2 196.52 216.75 96.38 o 1 1 2 4625.72 5057.46 115.39 o 2 1 2 2399.97 2304.35 41.88 o 3 1 2 482.85 356.47 29.83 o 4 1 2 1691.86 1692.59 38.30 o 5 1 2 1818.68 1709.63 45.62 o 6 1 2 8866.36 5751.55 99.60 o 7 1 2 2791.49 2415.17 210.03 o 8 1 2 3097.71 1481.44 305.98 o 9 1 2 225.12 205.45 97.78 o 10 1 2 2078.32 1104.12 250.24 o 11 1 2 28.24 16.50 31.89 o 12 1 2 1890.05 1188.27 207.50 o 13 1 2 251.99 160.23 21.50 o 14 1 2 271.22 207.25 49.02 o 15 1 2 7.31 7.87 43.47 o 16 1 2 0.66 -35.22 54.24 o 0 2 2 729.70 872.10 42.22 o 1 2 2 19667.63 21697.46 634.37 o 2 2 2 4541.68 5046.83 73.74 o 3 2 2 1448.12 1748.79 36.53 o 4 2 2 2632.01 2358.07 73.88 o 5 2 2 3000.91 3830.42 82.51 o 6 2 2 643.79 805.27 21.94 o 7 2 2 1.54 6.07 18.32 o 8 2 2 51.33 33.10 16.62 o 9 2 2 0.00 28.23 25.69 o 10 2 2 0.08 46.09 18.64 o 11 2 2 1687.98 1449.18 129.09 o 12 2 2 77.74 80.05 20.48 o 13 2 2 59.37 -28.95 42.47 o 14 2 2 159.50 180.74 34.89 o 15 2 2 0.41 -38.90 46.19 o 16 2 2 125.00 176.03 39.51 o 1 3 2 92.66 76.29 21.89 o 2 3 2 105.79 116.69 10.80 o 3 3 2 1803.32 2053.26 44.28 o 4 3 2 130.73 105.34 10.91 o 5 3 2 0.94 8.00 21.80 o 6 3 2 3.96 28.75 29.22 o 7 3 2 7.01 20.91 23.62 o 8 3 2 915.37 825.94 27.61 o 9 3 2 374.53 387.93 22.94 o 10 3 2 791.32 822.88 46.75 o 11 3 2 464.38 588.09 29.85 o 12 3 2 261.08 191.40 23.73 o 13 3 2 99.66 76.19 48.35 o 14 3 2 136.38 154.20 62.10 o 15 3 2 45.45 75.60 35.61 o 16 3 2 0.15 18.20 49.47 o 0 4 2 6292.00 6508.30 144.35 o 1 4 2 357.73 412.01 16.65 o 2 4 2 1203.08 1222.14 36.20 o 3 4 2 431.86 453.79 28.52 o 4 4 2 245.55 348.32 17.02 o 5 4 2 112.29 100.07 19.45 o 6 4 2 489.07 442.87 21.15 o 7 4 2 329.27 317.18 20.33 o 8 4 2 3.91 -17.96 75.53 o 9 4 2 39.85 53.99 32.97 o 10 4 2 63.90 91.72 24.22 o 11 4 2 14.15 8.12 42.22 o 12 4 2 136.24 201.91 25.28 o 13 4 2 41.73 124.09 74.23 o 14 4 2 23.36 44.23 47.78 o 15 4 2 14.14 34.38 50.61 o 16 4 2 75.61 78.12 108.77 o 1 5 2 301.78 249.54 50.85 o 2 5 2 200.64 208.09 16.90 o 3 5 2 63.34 42.59 15.54 o 4 5 2 4.72 -4.71 28.60 o 5 5 2 445.51 472.94 22.78 o 6 5 2 63.96 104.01 16.30 o 7 5 2 0.00 -5.76 28.33 o 8 5 2 87.34 167.15 20.07 o 9 5 2 54.51 42.56 31.92 o 10 5 2 15.90 54.12 38.85 o 11 5 2 37.57 70.73 26.61 o 12 5 2 24.02 42.80 42.62 o 13 5 2 74.75 148.67 73.44 o 14 5 2 0.68 -5.33 48.06 o 15 5 2 53.88 79.83 55.86 o 0 6 2 38.82 86.47 27.56 o 1 6 2 1040.92 1134.77 45.44 o 2 6 2 7.20 -3.65 28.45 o 3 6 2 266.51 284.28 21.19 o 4 6 2 62.76 66.97 33.28 o 5 6 2 339.31 370.64 24.29 o 6 6 2 30.58 12.83 32.55 o 7 6 2 212.93 237.34 23.12 o 8 6 2 8.23 7.64 34.87 o 9 6 2 221.77 230.91 27.26 o 10 6 2 2.54 31.87 42.16 o 11 6 2 581.73 754.33 51.20 o 12 6 2 4.36 -63.67 63.67 o 13 6 2 0.25 -48.76 48.76 o 14 6 2 0.59 -50.10 57.79 o 1 7 2 441.93 417.93 26.64 o 2 7 2 100.02 56.21 24.85 o 3 7 2 6.46 30.35 35.46 o 4 7 2 12.44 38.50 29.59 o 5 7 2 141.22 148.34 87.31 o 6 7 2 53.96 60.16 41.50 o 7 7 2 20.22 35.03 40.75 o 8 7 2 94.42 106.94 61.93 o 9 7 2 16.47 13.15 47.80 o 10 7 2 47.01 50.72 52.88 o 11 7 2 16.57 -56.87 56.87 o 12 7 2 61.10 45.26 48.41 o 0 8 2 572.15 482.27 57.92 o 1 8 2 123.24 111.25 60.44 o 2 8 2 156.00 142.33 31.71 o 3 8 2 0.78 13.52 71.00 o 4 8 2 137.00 174.01 58.35 o 5 8 2 95.73 98.51 62.01 o 6 8 2 10.03 30.34 42.63 o 7 8 2 0.01 41.48 40.51 o 8 8 2 10.74 53.98 44.21 o 9 8 2 20.04 30.23 53.64 o 10 8 2 8.15 37.25 52.07 o 1 9 2 39.61 47.58 31.91 o 2 9 2 13.26 -11.92 47.56 o 3 9 2 9.60 -25.39 63.32 o 4 9 2 57.50 -7.51 60.53 o 5 9 2 27.53 44.12 30.06 o 6 9 2 159.53 167.72 40.42 o 7 9 2 100.09 88.29 61.93 o 8 9 2 291.39 311.28 72.92 o 1 1 3 548.29 564.28 19.45 o 2 1 3 126.58 153.51 7.80 o 3 1 3 9410.23 9407.89 98.67 o 4 1 3 2091.54 2244.28 45.22 o 5 1 3 10590.36 9712.02 473.18 o 6 1 3 523.81 556.57 35.32 o 7 1 3 963.65 674.07 44.74 o 8 1 3 287.26 192.28 43.09 o 9 1 3 11.81 -29.64 34.89 o 10 1 3 47.53 41.06 18.89 o 11 1 3 1118.70 699.67 292.19 o 12 1 3 240.21 190.66 58.96 o 13 1 3 32.08 -27.94 41.09 o 14 1 3 19.96 -20.11 39.07 o 15 1 3 44.11 66.77 39.95 o 16 1 3 5.41 -7.59 47.45 o 0 2 3 57599.90 63071.52 3870.48 o 1 2 3 403.67 477.13 12.91 o 2 2 3 17.48 28.08 7.50 o 3 2 3 2102.18 2246.86 85.04 o 4 2 3 1930.91 2012.86 60.71 o 5 2 3 435.74 373.87 17.01 o 6 2 3 700.46 746.11 21.77 o 7 2 3 50.09 24.85 15.59 o 8 2 3 70.60 112.21 14.48 o 9 2 3 34.73 21.21 28.55 o 10 2 3 95.96 106.94 18.67 o 11 2 3 400.74 284.75 23.04 o 12 2 3 1605.74 1333.76 288.18 o 13 2 3 31.22 53.15 40.88 o 14 2 3 23.39 -11.64 39.90 o 15 2 3 86.01 143.98 51.11 o 16 2 3 207.63 221.00 88.27 o 1 3 3 3075.45 3646.47 68.40 o 2 3 3 162.37 134.35 11.43 o 3 3 3 185.99 223.79 12.51 o 4 3 3 199.55 186.31 12.94 o 5 3 3 543.14 837.92 22.45 o 6 3 3 223.53 310.16 16.90 o 7 3 3 188.57 223.88 16.55 o 8 3 3 2017.14 2166.99 128.13 o 9 3 3 2197.18 2509.53 166.51 o 10 3 3 323.99 396.41 25.17 o 11 3 3 912.82 773.30 119.58 o 12 3 3 153.60 163.90 30.61 o 13 3 3 16.69 15.84 43.87 o 14 3 3 95.19 108.96 31.60 o 15 3 3 2.41 15.61 46.66 o 16 3 3 44.37 0.56 58.19 o 0 4 3 198.26 194.04 14.04 o 1 4 3 1194.86 1375.13 31.08 o 2 4 3 1567.22 1531.99 55.65 o 3 4 3 3965.86 4231.86 130.40 o 4 4 3 881.21 852.51 28.26 o 5 4 3 345.86 375.27 27.65 o 6 4 3 99.87 130.28 15.54 o 7 4 3 193.53 335.77 35.85 o 8 4 3 24.61 32.77 19.49 o 9 4 3 178.56 111.87 18.84 o 10 4 3 154.92 201.32 33.75 o 11 4 3 496.42 600.08 77.10 o 12 4 3 54.71 96.30 21.38 o 13 4 3 21.01 8.83 110.25 o 14 4 3 167.97 289.64 32.19 o 15 4 3 72.58 124.71 28.39 o 16 4 3 44.12 65.30 37.84 o 1 5 3 285.81 295.47 18.72 o 2 5 3 61.50 26.79 35.59 o 3 5 3 0.40 12.27 23.75 o 4 5 3 878.63 962.71 28.86 o 5 5 3 63.92 52.39 25.56 o 6 5 3 1848.52 1870.10 40.58 o 7 5 3 337.04 318.80 23.67 o 8 5 3 1295.06 1497.71 39.35 o 9 5 3 662.91 756.75 32.32 o 10 5 3 502.13 621.67 73.00 o 11 5 3 481.28 748.75 51.81 o 12 5 3 351.95 473.22 35.09 o 13 5 3 114.84 164.83 37.01 o 14 5 3 71.89 155.56 36.29 o 15 5 3 4.52 54.52 37.14 o 0 6 3 2256.42 2129.21 96.55 o 1 6 3 2653.18 2574.38 50.20 o 2 6 3 1049.99 1035.79 31.90 o 3 6 3 225.20 223.69 23.46 o 4 6 3 1175.85 1268.11 35.40 o 5 6 3 6.08 -5.66 37.41 o 6 6 3 299.71 291.86 24.48 o 7 6 3 103.86 113.97 59.75 o 8 6 3 22.32 -1.50 71.00 o 9 6 3 0.05 -35.94 79.11 o 10 6 3 45.47 41.36 43.80 o 11 6 3 22.94 3.52 47.07 o 12 6 3 83.40 124.21 27.69 o 13 6 3 43.42 76.20 55.90 o 14 6 3 29.62 61.15 45.70 o 1 7 3 100.77 16.96 42.22 o 2 7 3 99.77 108.81 24.17 o 3 7 3 230.08 218.47 22.43 o 4 7 3 368.87 355.95 25.95 o 5 7 3 292.34 333.82 48.32 o 6 7 3 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