#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216875.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_2216875_Fobs loop_ _publ_author_name 'Zhou, Jing' 'Wang, Yu-Xia' 'Chen, Chun-Ling' 'Li, Ming-Xue' _publ_section_title ; 2-Acetylpyrazine 4-methylthiosemicarbazone ; _journal_coeditor_code AT2513 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o94 _journal_volume 64 _journal_year 2008 _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 91.251 _cell_angle_gamma 90.000 _cell_length_a 9.8695 _cell_length_b 5.9756 _cell_length_c 17.5166 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file at2513Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.07 _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 _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 59.73 54.96 1.48 o 2 0 0 1418.17 1552.39 13.79 o 3 0 0 1489.38 1443.24 13.14 o 4 0 0 98.13 84.69 1.77 o 5 0 0 619.77 689.08 7.41 o 6 0 0 98.61 92.63 2.61 o 7 0 0 880.94 893.58 12.28 o 8 0 0 17.76 17.98 2.27 o 9 0 0 52.77 54.90 5.25 o 10 0 0 10.65 15.44 3.23 o 11 0 0 31.10 37.96 4.68 o 1 1 0 1456.86 1518.79 11.99 o 2 1 0 95.85 93.55 1.18 o 3 1 0 103.12 85.43 1.50 o 4 1 0 815.05 845.70 7.15 o 5 1 0 263.48 277.24 3.16 o 6 1 0 303.47 303.09 5.70 o 7 1 0 4.08 1.78 0.90 o 8 1 0 427.19 429.46 6.36 o 9 1 0 179.73 190.90 5.01 o 10 1 0 10.80 14.96 2.03 o 11 1 0 11.45 13.00 2.06 o 0 2 0 90.81 75.44 1.92 o 1 2 0 43.55 43.08 1.09 o 2 2 0 250.51 275.12 2.55 o 3 2 0 386.97 393.08 3.33 o 4 2 0 6.40 4.16 0.56 o 5 2 0 270.02 277.19 2.79 o 6 2 0 0.21 0.32 1.05 o 7 2 0 210.16 197.17 3.52 o 8 2 0 68.30 69.92 3.00 o 9 2 0 16.28 14.26 2.20 o 10 2 0 98.57 96.84 3.55 o 11 2 0 5.69 8.05 2.03 o 1 3 0 0.44 2.68 0.77 o 2 3 0 13.62 12.53 0.85 o 3 3 0 437.91 455.06 4.26 o 4 3 0 76.03 65.26 1.76 o 5 3 0 172.57 169.01 3.20 o 6 3 0 20.93 18.45 1.57 o 7 3 0 212.61 200.99 3.84 o 8 3 0 12.87 11.51 1.58 o 9 3 0 2.15 0.00 1.97 o 10 3 0 0.56 0.00 3.06 o 0 4 0 14.12 15.96 1.70 o 1 4 0 32.81 31.36 1.33 o 2 4 0 508.24 507.28 5.25 o 3 4 0 389.85 364.00 4.35 o 4 4 0 13.22 15.08 1.31 o 5 4 0 449.59 425.94 6.35 o 6 4 0 23.40 20.41 2.04 o 7 4 0 9.65 8.83 1.75 o 8 4 0 42.46 38.92 2.61 o 9 4 0 20.51 21.20 2.77 o 1 5 0 123.93 122.98 3.35 o 2 5 0 5.77 5.00 1.47 o 3 5 0 209.66 195.30 3.88 o 4 5 0 145.38 136.89 3.83 o 5 5 0 92.77 88.32 3.27 o 6 5 0 133.02 138.97 4.14 o 7 5 0 79.10 71.92 3.78 o 8 5 0 46.58 43.53 2.98 o 0 6 0 196.08 217.16 7.52 o 1 6 0 139.02 144.56 4.42 o 2 6 0 0.89 0.00 1.44 o 3 6 0 0.06 0.00 1.50 o 4 6 0 0.51 4.18 2.05 o 5 6 0 2.73 3.81 2.67 o 6 6 0 29.62 36.45 3.13 o 1 7 0 1.89 0.00 1.83 o 2 7 0 13.83 12.82 2.34 o 3 7 0 0.40 0.00 2.09 o -11 1 1 2.30 2.67 1.84 o -10 1 1 59.25 61.64 5.64 o -9 1 1 50.19 46.83 2.52 o -8 1 1 34.99 29.04 2.07 o -7 1 1 58.61 59.02 2.15 o -6 1 1 43.40 39.88 1.51 o -5 1 1 560.78 637.67 4.99 o -4 1 1 1553.90 1605.61 10.58 o -3 1 1 25.91 21.17 0.79 o -2 1 1 9332.97 9025.49 71.77 o -1 1 1 4534.66 4579.09 42.89 o 0 1 1 11.47 17.37 0.67 o 1 1 1 969.20 1052.15 6.79 o 2 1 1 4.69 7.65 0.52 o 3 1 1 2.55 0.99 0.50 o 4 1 1 2.71 2.24 0.70 o 5 1 1 1149.46 1283.24 10.50 o 6 1 1 280.77 275.58 3.57 o 7 1 1 108.34 106.73 3.56 o 8 1 1 2.00 0.89 1.31 o 9 1 1 67.54 70.03 2.86 o 10 1 1 40.45 47.22 2.70 o 11 1 1 55.67 53.55 3.04 o -11 2 1 31.47 25.72 2.58 o -10 2 1 0.84 0.30 1.63 o -9 2 1 70.52 67.24 2.95 o -8 2 1 120.50 127.38 4.11 o -7 2 1 114.56 126.11 2.95 o -6 2 1 588.42 566.67 6.24 o -5 2 1 102.21 83.02 1.68 o -4 2 1 365.34 376.89 4.07 o -3 2 1 2455.06 2525.60 17.39 o -2 2 1 629.41 555.82 4.71 o -1 2 1 2615.46 2698.20 18.14 o 0 2 1 1306.18 1310.13 9.32 o 1 2 1 142.55 144.70 1.87 o 2 2 1 94.84 101.33 1.47 o 3 2 1 288.67 322.96 2.94 o 4 2 1 370.91 384.96 3.43 o 5 2 1 66.63 64.09 1.59 o 6 2 1 63.29 44.61 1.74 o 7 2 1 247.26 230.79 3.97 o 8 2 1 81.58 81.92 2.93 o 9 2 1 116.27 118.50 3.65 o 10 2 1 136.84 143.16 4.70 o 11 2 1 4.86 5.91 2.80 o -10 3 1 11.62 11.11 2.07 o -9 3 1 44.57 42.29 3.05 o -8 3 1 14.24 17.33 1.81 o -7 3 1 23.82 26.64 2.39 o -6 3 1 20.40 23.30 1.70 o -5 3 1 3.79 5.33 1.24 o -4 3 1 0.07 0.24 0.76 o -3 3 1 113.12 127.19 2.36 o -2 3 1 97.32 94.27 1.66 o -1 3 1 0.10 1.21 0.72 o 0 3 1 1534.58 1545.04 10.51 o 1 3 1 289.74 262.57 2.84 o 2 3 1 729.69 776.69 6.03 o 3 3 1 77.18 78.15 1.54 o 4 3 1 576.83 584.24 5.53 o 5 3 1 255.06 265.63 4.00 o 6 3 1 810.61 801.76 8.28 o 7 3 1 90.43 85.06 2.68 o 8 3 1 10.46 14.38 1.63 o 9 3 1 14.10 13.41 2.03 o 10 3 1 2.82 0.96 1.71 o -9 4 1 22.44 27.60 3.00 o -8 4 1 304.98 298.26 5.84 o -7 4 1 74.47 80.00 3.14 o -6 4 1 0.06 0.00 1.50 o -5 4 1 68.33 68.79 3.99 o -4 4 1 222.58 215.84 3.72 o -3 4 1 84.73 88.60 2.54 o -2 4 1 273.81 305.93 3.86 o -1 4 1 1.34 2.71 1.08 o 0 4 1 212.49 225.97 3.21 o 1 4 1 1.00 0.71 0.90 o 2 4 1 0.82 0.29 0.88 o 3 4 1 55.94 53.28 1.85 o 4 4 1 35.90 33.02 1.58 o 5 4 1 379.55 372.19 5.26 o 6 4 1 15.88 18.41 1.72 o 7 4 1 14.34 12.07 1.93 o 8 4 1 0.43 1.02 1.63 o 9 4 1 2.66 1.84 1.99 o -8 5 1 13.18 14.05 2.34 o -7 5 1 84.02 80.02 3.89 o -6 5 1 1.91 0.00 1.64 o -5 5 1 28.35 30.97 2.42 o -4 5 1 287.68 284.81 6.07 o -3 5 1 104.87 111.16 3.12 o -2 5 1 284.09 279.45 4.52 o -1 5 1 39.08 42.21 2.09 o 0 5 1 3.48 4.23 1.51 o 1 5 1 23.69 20.96 1.84 o 2 5 1 27.17 24.56 1.95 o 3 5 1 172.28 168.69 3.87 o 4 5 1 81.62 85.69 3.45 o 5 5 1 79.67 79.88 3.79 o 6 5 1 35.73 33.74 2.51 o 7 5 1 6.36 7.65 2.70 o 8 5 1 0.57 0.00 2.63 o -6 6 1 0.45 0.27 2.64 o -5 6 1 15.40 16.28 2.56 o -4 6 1 33.30 34.71 2.98 o -3 6 1 19.49 21.26 2.10 o -2 6 1 36.62 37.65 2.81 o -1 6 1 61.37 65.35 4.16 o 0 6 1 18.96 17.82 2.21 o 1 6 1 7.56 6.93 1.91 o 2 6 1 112.26 115.12 3.68 o 3 6 1 1.45 0.00 1.54 o 4 6 1 0.04 0.00 2.24 o 5 6 1 100.41 101.42 4.21 o 6 6 1 0.19 1.60 2.00 o -3 7 1 4.13 0.00 2.29 o -2 7 1 0.27 0.00 1.83 o -1 7 1 58.80 61.09 5.75 o 0 7 1 29.50 31.62 3.50 o 1 7 1 7.29 8.30 2.16 o 2 7 1 0.06 0.00 1.78 o -11 0 2 49.85 55.39 5.20 o -10 0 2 199.38 203.06 7.53 o -9 0 2 5.11 1.61 2.24 o -8 0 2 165.15 171.50 4.95 o -7 0 2 188.27 195.75 6.92 o -6 0 2 3551.06 3481.02 34.05 o -5 0 2 588.75 543.93 6.32 o -4 0 2 33.86 34.03 1.89 o -3 0 2 190.87 220.89 3.37 o -2 0 2 484.99 467.00 4.88 o -1 0 2 2811.90 2847.56 24.71 o 0 0 2 211.73 226.35 2.49 o 1 0 2 4003.01 3565.68 30.74 o 2 0 2 1722.29 1584.44 14.13 o 3 0 2 3134.35 3223.10 28.12 o 4 0 2 4288.20 4236.27 36.82 o 5 0 2 217.90 205.93 3.09 o 6 0 2 1298.46 1364.47 13.41 o 7 0 2 469.65 490.78 8.12 o 8 0 2 56.58 50.81 3.80 o 9 0 2 282.34 283.02 6.55 o 10 0 2 38.16 36.23 3.91 o 11 0 2 35.23 34.40 7.05 o -11 1 2 3.00 4.68 2.05 o -10 1 2 8.70 9.00 1.88 o -9 1 2 89.79 87.72 3.16 o -8 1 2 4.07 4.72 1.46 o -7 1 2 77.31 77.97 2.06 o -6 1 2 13.94 16.70 1.10 o -5 1 2 366.02 454.72 3.94 o -4 1 2 316.02 321.85 2.98 o -3 1 2 555.43 498.05 4.09 o -2 1 2 20185.12 17892.77 340.26 o -1 1 2 180.05 168.67 1.77 o 0 1 2 3743.56 3868.91 23.67 o 1 1 2 1464.35 1377.53 8.78 o 2 1 2 971.98 1053.32 7.41 o 3 1 2 1827.61 1989.85 13.47 o 4 1 2 130.50 148.86 2.05 o 5 1 2 2380.96 2560.66 17.90 o 6 1 2 25.15 19.35 1.11 o 7 1 2 10.84 10.96 1.43 o 8 1 2 164.12 165.01 3.80 o 9 1 2 18.78 19.54 1.99 o 10 1 2 10.79 10.73 2.07 o 11 1 2 7.01 6.52 1.78 o -11 2 2 30.54 33.85 2.80 o -10 2 2 8.27 5.00 1.76 o -9 2 2 9.72 6.91 1.71 o -8 2 2 19.09 22.28 2.31 o -7 2 2 3.51 2.43 1.14 o -6 2 2 4.89 7.88 1.22 o -5 2 2 103.81 105.09 1.95 o -4 2 2 12.04 18.39 0.99 o -3 2 2 897.85 955.82 7.95 o -2 2 2 226.04 265.56 2.88 o -1 2 2 212.41 215.53 2.28 o 0 2 2 1.55 1.17 0.56 o 1 2 2 25.58 24.66 0.84 o 2 2 2 570.69 591.58 4.55 o 3 2 2 0.77 0.00 0.53 o 4 2 2 87.55 68.84 1.31 o 5 2 2 74.26 72.15 1.69 o 6 2 2 222.35 225.38 3.57 o 7 2 2 17.97 17.12 1.97 o 8 2 2 0.01 0.00 1.34 o 9 2 2 26.03 19.29 2.02 o 10 2 2 0.07 0.73 1.63 o 11 2 2 172.25 173.28 4.83 o -10 3 2 55.88 58.20 3.60 o -9 3 2 38.81 44.27 4.10 o -8 3 2 18.80 23.21 2.80 o -7 3 2 112.68 114.78 3.08 o -6 3 2 203.01 194.07 3.78 o -5 3 2 114.34 107.95 2.86 o -4 3 2 18.55 10.11 1.04 o -3 3 2 4.55 5.74 0.89 o -2 3 2 52.60 67.91 1.62 o -1 3 2 11.28 17.52 0.91 o 0 3 2 959.74 1018.80 7.41 o 1 3 2 8.76 6.93 0.84 o 2 3 2 165.35 151.79 2.14 o 3 3 2 14.57 19.81 1.01 o 4 3 2 0.00 2.02 0.86 o 5 3 2 2.43 6.98 1.24 o 6 3 2 21.24 22.76 1.64 o 7 3 2 120.63 115.20 3.00 o 8 3 2 1.06 1.82 1.28 o 9 3 2 69.85 59.44 3.29 o 10 3 2 0.01 0.81 1.69 o -9 4 2 74.17 74.89 3.98 o -8 4 2 41.70 44.21 2.75 o -7 4 2 113.37 114.73 3.69 o -6 4 2 67.34 70.32 2.94 o -5 4 2 283.46 280.63 5.21 o -4 4 2 98.72 95.65 2.93 o -3 4 2 514.95 496.96 5.88 o -2 4 2 2.76 1.99 1.14 o -1 4 2 46.58 51.93 1.77 o 0 4 2 1.23 0.84 0.90 o 1 4 2 724.24 801.83 6.59 o 2 4 2 68.33 60.32 1.74 o 3 4 2 158.11 153.01 2.79 o 4 4 2 40.43 39.80 1.67 o 5 4 2 381.53 372.72 5.29 o 6 4 2 95.66 87.42 2.81 o 7 4 2 48.50 54.70 2.42 o 8 4 2 18.50 18.59 1.91 o 9 4 2 5.63 8.79 2.34 o -8 5 2 2.46 2.21 1.92 o -7 5 2 17.83 19.47 2.36 o -6 5 2 2.22 5.81 2.24 o -5 5 2 68.69 62.26 3.13 o -4 5 2 21.41 23.37 2.30 o -3 5 2 427.37 423.42 5.77 o -2 5 2 171.23 173.70 3.63 o -1 5 2 74.93 80.24 3.19 o 0 5 2 87.16 94.70 2.69 o 1 5 2 65.25 72.41 2.68 o 2 5 2 4.30 0.87 1.37 o 3 5 2 379.18 380.03 5.81 o 4 5 2 34.55 37.33 3.00 o 5 5 2 7.37 9.57 2.06 o 6 5 2 24.15 21.68 2.46 o 7 5 2 11.22 9.73 2.75 o 8 5 2 5.78 7.62 2.91 o -6 6 2 41.87 44.29 3.28 o -5 6 2 15.11 12.74 2.36 o -4 6 2 5.86 3.51 2.42 o -3 6 2 0.62 0.21 1.47 o -2 6 2 40.43 41.78 2.50 o -1 6 2 39.83 36.93 2.89 o 0 6 2 18.82 18.62 3.12 o 1 6 2 2.29 2.34 1.64 o 2 6 2 138.96 131.58 3.82 o 3 6 2 53.99 56.61 3.31 o 4 6 2 5.82 6.44 3.07 o 5 6 2 20.48 19.67 2.64 o 6 6 2 53.85 57.13 3.80 o -2 7 2 9.84 12.71 3.32 o -1 7 2 14.15 16.75 3.42 o 0 7 2 18.57 14.95 2.49 o 1 7 2 2.96 0.00 1.84 o 2 7 2 0.50 0.00 2.96 o -11 1 3 25.90 24.48 2.79 o -10 1 3 1.71 0.80 1.84 o -9 1 3 6.41 10.18 1.86 o -8 1 3 225.22 220.66 4.52 o -7 1 3 116.78 117.46 2.70 o -6 1 3 109.27 104.50 1.85 o -5 1 3 983.96 1023.08 7.46 o -4 1 3 10.27 10.87 0.84 o -3 1 3 391.24 408.18 3.55 o -2 1 3 3824.81 3913.67 23.99 o -1 1 3 9974.71 9167.41 76.78 o 0 1 3 2023.59 1940.32 12.18 o 1 1 3 334.01 329.04 2.84 o 2 1 3 151.09 157.90 1.71 o 3 1 3 173.94 188.81 1.97 o 4 1 3 21.04 16.06 0.89 o 5 1 3 357.90 371.50 3.85 o 6 1 3 63.20 49.74 1.54 o 7 1 3 228.83 205.52 3.47 o 8 1 3 363.94 357.15 5.05 o 9 1 3 2.89 3.28 1.49 o 10 1 3 13.81 18.87 2.27 o 11 1 3 0.95 2.53 1.65 o -11 2 3 19.20 18.09 2.40 o -10 2 3 19.01 22.64 3.03 o -9 2 3 30.65 30.22 2.34 o -8 2 3 76.35 80.20 2.62 o -7 2 3 63.05 66.43 2.31 o -6 2 3 126.48 132.97 2.82 o -5 2 3 13.48 12.41 0.96 o -4 2 3 414.81 468.77 4.94 o -3 2 3 383.29 418.85 4.03 o -2 2 3 993.20 997.80 7.47 o -1 2 3 11.95 12.04 0.74 o 0 2 3 1182.47 1295.70 8.67 o 1 2 3 1.29 2.98 0.58 o 2 2 3 893.48 865.95 6.63 o 3 2 3 2839.92 3085.31 19.47 o 4 2 3 2839.21 2882.64 18.42 o 5 2 3 108.87 107.56 2.04 o 6 2 3 2.01 5.13 0.94 o 7 2 3 82.71 72.56 2.33 o 8 2 3 1.36 0.00 1.29 o 9 2 3 68.80 62.19 2.86 o 10 2 3 17.43 19.24 2.34 o 11 2 3 18.73 16.68 2.54 o -10 3 3 70.82 77.58 3.99 o -9 3 3 19.18 20.76 2.61 o -8 3 3 80.70 80.57 3.11 o -7 3 3 51.40 52.00 2.23 o -6 3 3 731.43 715.80 8.62 o -5 3 3 479.26 459.18 4.93 o -4 3 3 541.80 518.46 5.18 o -3 3 3 903.21 906.23 7.58 o -2 3 3 770.97 775.86 6.22 o -1 3 3 5.92 12.00 0.78 o 0 3 3 192.29 202.33 2.42 o 1 3 3 70.10 60.32 1.50 o 2 3 3 594.17 618.72 5.13 o 3 3 3 8.34 7.95 0.80 o 4 3 3 22.99 17.38 0.99 o 5 3 3 361.55 345.50 4.64 o 6 3 3 2.03 1.34 1.20 o 7 3 3 12.09 13.98 1.55 o 8 3 3 0.03 0.19 1.26 o 9 3 3 192.68 186.08 4.64 o 10 3 3 84.66 92.90 3.71 o -9 4 3 4.51 4.44 2.26 o -8 4 3 0.75 0.48 1.93 o -7 4 3 0.86 1.66 1.78 o -6 4 3 254.19 254.26 6.98 o -5 4 3 506.43 492.35 7.48 o -4 4 3 261.86 250.37 5.79 o -3 4 3 139.95 140.99 3.14 o -2 4 3 36.14 44.10 1.88 o -1 4 3 74.35 84.08 2.15 o 0 4 3 68.20 78.09 2.09 o 1 4 3 0.01 0.59 0.97 o 2 4 3 217.59 222.92 3.02 o 3 4 3 191.62 178.04 3.02 o 4 4 3 82.18 85.12 2.61 o 5 4 3 133.66 138.87 3.50 o 6 4 3 15.23 17.98 1.70 o 7 4 3 20.92 18.86 1.82 o 8 4 3 10.77 11.89 1.72 o 9 4 3 34.31 46.07 2.92 o -8 5 3 14.32 7.67 3.15 o -7 5 3 1.74 2.51 1.93 o -6 5 3 0.01 2.00 2.05 o -5 5 3 2.46 2.10 1.89 o -4 5 3 25.00 23.75 1.92 o -3 5 3 269.37 264.38 5.39 o -2 5 3 0.01 0.00 1.28 o -1 5 3 18.88 25.54 1.85 o 0 5 3 19.30 18.39 1.66 o 1 5 3 13.86 15.64 2.36 o 2 5 3 38.50 33.24 1.91 o 3 5 3 403.46 409.10 7.71 o 4 5 3 148.75 146.53 4.28 o 5 5 3 109.00 105.23 3.86 o 6 5 3 0.08 0.30 2.06 o 7 5 3 15.32 22.11 2.48 o 8 5 3 3.13 2.95 4.73 o -6 6 3 7.87 6.73 2.94 o -5 6 3 0.11 2.36 2.05 o -4 6 3 20.27 15.51 3.50 o -3 6 3 3.37 4.33 1.65 o -2 6 3 2.53 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