#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/25/2222597.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_2222597_Fobs loop_ _publ_author_name 'Zhang, Ya-Wen' 'Wang, Jian-Quan' 'Cheng, Lin' _publ_section_title ; (Z,Z)-N''-[Amino(pyrazin-2-yl)methylene]pyrazine-2-carbohydrazonamide ; _journal_coeditor_code BT5007 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1941 _journal_volume 65 _journal_year 2009 _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 97.682 _cell_angle_gamma 90.000 _cell_length_a 8.6576 _cell_length_b 6.6685 _cell_length_c 9.6162 _exptl_crystal_F_000 252.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file bt5007Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.47 _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 1440.31 1385.85 15.21 o 2 0 0 55.44 79.55 1.49 o 3 0 0 2117.58 1994.31 21.97 o 4 0 0 45.80 40.74 1.37 o 5 0 0 310.67 322.23 5.18 o 6 0 0 9.99 9.10 0.87 o 7 0 0 67.31 62.19 2.21 o 8 0 0 55.15 51.45 2.14 o 9 0 0 54.26 55.61 2.39 o 1 1 0 69.33 84.28 1.24 o 2 1 0 1826.81 1911.33 12.32 o 3 1 0 0.32 0.41 0.14 o 4 1 0 77.26 80.54 1.13 o 5 1 0 139.90 155.32 1.85 o 6 1 0 3.05 3.51 0.34 o 7 1 0 5.87 6.16 0.46 o 8 1 0 6.10 8.52 0.71 o 9 1 0 16.75 17.77 1.02 o 10 1 0 15.73 19.43 1.66 o 0 2 0 172.01 127.58 1.53 o 1 2 0 332.40 326.79 2.24 o 2 2 0 304.12 304.29 2.18 o 3 2 0 493.48 572.06 4.31 o 4 2 0 156.25 171.02 1.86 o 5 2 0 182.47 193.13 2.15 o 6 2 0 26.03 24.31 1.22 o 7 2 0 134.81 128.11 1.91 o 8 2 0 0.31 0.74 0.54 o 9 2 0 3.62 4.26 0.93 o 1 3 0 23.29 23.80 0.47 o 2 3 0 0.03 0.17 0.10 o 3 3 0 2.41 2.53 0.24 o 4 3 0 33.43 29.93 0.69 o 5 3 0 17.83 16.32 0.79 o 6 3 0 3.10 3.12 0.47 o 7 3 0 30.87 29.08 1.19 o 8 3 0 19.94 20.74 1.60 o 9 3 0 1.39 1.78 0.72 o 0 4 0 90.58 95.36 1.62 o 1 4 0 81.81 85.80 1.08 o 2 4 0 228.33 231.42 4.13 o 3 4 0 29.32 25.11 1.19 o 4 4 0 0.07 0.29 0.22 o 5 4 0 55.47 52.22 1.53 o 6 4 0 0.24 0.28 0.25 o 7 4 0 10.34 9.69 0.82 o 8 4 0 26.06 26.44 1.85 o 1 5 0 14.53 13.41 1.00 o 2 5 0 20.82 19.36 1.14 o 3 5 0 279.32 296.31 3.38 o 4 5 0 135.89 132.22 4.40 o 5 5 0 2.08 1.98 0.43 o 6 5 0 0.21 0.35 0.30 o 7 5 0 12.96 11.78 0.97 o 0 6 0 58.51 55.33 2.47 o 1 6 0 224.16 221.31 3.78 o 2 6 0 201.54 211.05 3.24 o 3 6 0 0.35 0.68 0.27 o 4 6 0 36.62 38.04 2.68 o 5 6 0 0.27 1.05 0.40 o 6 6 0 0.24 0.83 0.59 o 1 7 0 59.91 59.74 2.01 o 2 7 0 0.72 1.19 0.44 o 3 7 0 15.13 16.28 1.19 o 4 7 0 6.49 9.25 1.42 o -10 1 1 18.28 21.92 1.67 o -9 1 1 9.46 8.48 1.12 o -8 1 1 23.97 23.31 0.83 o -7 1 1 43.23 42.51 1.24 o -6 1 1 46.17 47.70 1.22 o -5 1 1 98.60 121.26 2.89 o -4 1 1 7.64 10.86 0.91 o -3 1 1 12.84 16.04 1.74 o -2 1 1 6967.67 7134.57 48.13 o 0 1 1 1934.45 1751.17 26.13 o 1 1 1 1862.15 1786.93 18.03 o 2 1 1 216.81 218.74 1.86 o 3 1 1 559.41 608.49 4.49 o 4 1 1 9.21 8.40 0.37 o 5 1 1 505.47 516.21 4.28 o 6 1 1 19.43 18.57 0.72 o 7 1 1 47.16 46.47 2.07 o 8 1 1 14.46 15.44 0.89 o 9 1 1 0.14 0.17 0.31 o -9 2 1 0.44 -0.09 0.42 o -8 2 1 2.91 3.56 0.56 o -7 2 1 1.33 1.89 0.40 o -6 2 1 25.78 24.43 0.73 o -5 2 1 3.00 3.36 0.46 o -4 2 1 577.40 634.12 4.83 o -3 2 1 523.37 578.19 4.31 o -2 2 1 299.65 273.03 2.52 o -1 2 1 100.16 94.19 1.20 o 0 2 1 71.52 71.27 0.75 o 1 2 1 12.05 12.37 0.31 o 2 2 1 61.64 62.08 1.11 o 3 2 1 490.60 552.11 4.23 o 4 2 1 79.34 90.97 1.28 o 5 2 1 152.86 144.70 1.83 o 6 2 1 20.70 21.20 0.96 o 7 2 1 17.40 14.85 0.81 o 8 2 1 10.17 10.35 0.79 o 9 2 1 0.00 -0.47 0.38 o -9 3 1 30.07 25.99 1.83 o -8 3 1 6.08 5.20 0.67 o -7 3 1 65.16 60.07 1.74 o -6 3 1 6.34 6.93 0.65 o -5 3 1 0.18 0.59 0.26 o -4 3 1 5.22 5.35 0.52 o -3 3 1 6.46 5.49 0.26 o -2 3 1 7.74 4.25 0.20 o -1 3 1 1.15 0.37 0.12 o 0 3 1 212.81 221.48 1.81 o 1 3 1 237.54 264.61 2.09 o 2 3 1 300.44 362.69 2.71 o 3 3 1 340.01 356.69 2.76 o 4 3 1 0.03 0.30 0.15 o 5 3 1 103.03 100.38 1.55 o 6 3 1 20.23 22.74 0.96 o 7 3 1 19.41 20.71 1.49 o 8 3 1 11.00 11.47 1.33 o 9 3 1 3.10 2.66 0.80 o -8 4 1 1.74 2.42 0.52 o -7 4 1 3.88 3.39 0.55 o -6 4 1 29.29 29.70 1.22 o -5 4 1 127.62 130.88 2.52 o -4 4 1 43.41 40.74 1.28 o -3 4 1 43.53 42.72 1.25 o -2 4 1 82.14 87.28 1.51 o -1 4 1 17.05 18.84 0.47 o 0 4 1 2.24 2.91 0.23 o 1 4 1 33.14 39.18 0.81 o 2 4 1 183.74 197.04 1.88 o 3 4 1 0.50 0.46 0.15 o 4 4 1 0.92 1.60 0.46 o 5 4 1 2.85 3.36 0.49 o 6 4 1 19.07 14.31 0.90 o 7 4 1 27.83 21.50 1.63 o 8 4 1 5.26 5.55 1.10 o -8 5 1 4.83 6.63 1.41 o -7 5 1 0.47 0.60 0.33 o -6 5 1 25.05 22.74 1.15 o -5 5 1 1.13 0.82 0.33 o -4 5 1 8.00 6.58 0.76 o -3 5 1 172.72 159.00 5.48 o -2 5 1 46.58 48.68 1.15 o -1 5 1 5.61 6.57 0.48 o 0 5 1 29.64 26.85 0.92 o 1 5 1 46.53 42.65 0.86 o 2 5 1 1.13 2.00 0.31 o 3 5 1 10.93 8.29 0.64 o 4 5 1 5.25 5.73 0.62 o 5 5 1 7.58 6.67 0.71 o 6 5 1 6.30 5.28 0.68 o 7 5 1 7.26 9.46 1.29 o -6 6 1 18.88 19.63 1.32 o -5 6 1 61.82 61.52 1.94 o -4 6 1 1.84 2.42 0.50 o -3 6 1 4.84 5.14 0.53 o -2 6 1 110.01 107.88 1.94 o -1 6 1 187.31 189.34 2.61 o 0 6 1 7.00 6.72 0.73 o 1 6 1 117.47 115.72 2.60 o 2 6 1 63.28 61.40 1.85 o 3 6 1 1.30 1.22 0.29 o 4 6 1 5.99 7.21 0.86 o 5 6 1 1.94 3.21 0.56 o 6 6 1 24.61 29.62 1.38 o -4 7 1 0.66 1.62 0.45 o -3 7 1 7.51 8.45 1.34 o -2 7 1 25.50 25.04 2.34 o -1 7 1 57.68 61.25 2.06 o 0 7 1 250.14 250.32 4.55 o 1 7 1 2.92 2.92 0.56 o 2 7 1 25.28 27.59 1.36 o 3 7 1 2.26 2.55 0.53 o 4 7 1 0.24 0.37 0.54 o -9 0 2 2.01 0.90 0.44 o -8 0 2 33.32 34.80 1.74 o -7 0 2 373.61 381.16 6.36 o -6 0 2 23.29 21.76 1.18 o -5 0 2 114.63 114.99 2.60 o -4 0 2 85.10 90.60 2.06 o -3 0 2 41.41 45.78 1.24 o -2 0 2 5310.54 4947.17 56.35 o -1 0 2 1515.92 1454.83 15.89 o 0 0 2 2967.56 2741.63 30.57 o 1 0 2 76.50 82.90 1.61 o 2 0 2 294.89 290.35 4.16 o 3 0 2 1274.27 1356.71 15.72 o 4 0 2 42.77 39.88 1.47 o 5 0 2 45.47 37.93 1.58 o 6 0 2 50.50 47.47 1.90 o 7 0 2 21.87 22.52 1.43 o 8 0 2 672.07 702.78 10.81 o 9 0 2 51.33 53.75 2.46 o -10 1 2 4.18 4.48 0.92 o -9 1 2 0.74 1.09 0.36 o -8 1 2 1.68 1.74 0.71 o -7 1 2 3.45 3.34 0.45 o -6 1 2 85.51 88.07 1.69 o -5 1 2 530.26 535.67 5.23 o -4 1 2 69.57 77.92 1.30 o -3 1 2 480.49 462.28 5.15 o -2 1 2 5803.03 5471.61 43.76 o -1 1 2 288.12 280.65 2.57 o 0 1 2 216.32 214.22 2.23 o 1 1 2 252.80 246.22 1.73 o 2 1 2 44.32 46.36 0.62 o 3 1 2 90.34 91.66 1.11 o 4 1 2 19.53 18.15 0.62 o 5 1 2 54.94 56.77 1.02 o 6 1 2 88.78 85.79 1.83 o 7 1 2 22.34 25.02 1.20 o 8 1 2 79.34 76.36 2.27 o 9 1 2 10.46 10.84 1.30 o -9 2 2 8.66 9.00 0.85 o -8 2 2 0.28 0.47 0.31 o -7 2 2 2.46 3.74 0.54 o -6 2 2 17.01 17.24 0.86 o -5 2 2 48.91 49.21 2.66 o -4 2 2 1016.56 1059.88 7.52 o -3 2 2 288.20 299.20 4.04 o -2 2 2 33.19 33.07 0.89 o -1 2 2 450.37 459.01 3.43 o 0 2 2 1.37 0.50 0.11 o 1 2 2 964.07 1042.59 6.24 o 2 2 2 229.59 221.07 1.78 o 3 2 2 434.24 481.77 3.34 o 4 2 2 22.19 21.82 0.61 o 5 2 2 83.18 86.86 2.02 o 6 2 2 22.50 21.85 0.92 o 7 2 2 16.44 14.44 0.84 o 8 2 2 0.71 0.63 0.33 o 9 2 2 9.19 9.83 1.30 o -9 3 2 0.30 0.33 0.35 o -8 3 2 9.10 6.92 0.78 o -7 3 2 27.71 31.29 1.28 o -6 3 2 9.40 8.92 0.73 o -5 3 2 1.14 1.19 0.45 o -4 3 2 33.73 30.89 1.06 o -3 3 2 32.42 29.88 0.97 o -2 3 2 35.25 31.63 0.95 o -1 3 2 183.82 197.52 1.64 o 0 3 2 703.94 791.74 5.03 o 1 3 2 562.03 602.69 4.03 o 2 3 2 148.98 166.56 1.60 o 3 3 2 37.39 28.14 0.61 o 4 3 2 105.58 107.97 1.54 o 5 3 2 30.95 31.47 0.84 o 6 3 2 13.35 15.22 0.99 o 7 3 2 9.15 9.69 1.19 o 8 3 2 0.16 0.59 0.44 o 9 3 2 0.17 0.93 0.57 o -8 4 2 0.29 0.32 0.69 o -7 4 2 3.24 3.26 0.56 o -6 4 2 30.75 29.59 1.24 o -5 4 2 178.31 170.28 2.99 o -4 4 2 2.35 1.66 0.38 o -3 4 2 0.01 -0.01 0.18 o -2 4 2 27.23 22.62 0.88 o -1 4 2 59.07 66.49 1.48 o 0 4 2 199.09 234.90 2.51 o 1 4 2 135.40 141.86 1.52 o 2 4 2 28.80 30.45 0.87 o 3 4 2 117.22 106.66 2.89 o 4 4 2 0.08 -0.03 0.16 o 5 4 2 27.60 28.36 1.11 o 6 4 2 38.83 31.90 1.81 o 7 4 2 3.48 3.02 0.78 o 8 4 2 2.51 2.22 0.79 o -7 5 2 37.72 40.27 1.59 o -6 5 2 0.69 1.14 0.39 o -5 5 2 9.42 9.76 0.83 o -4 5 2 393.29 413.68 5.37 o -3 5 2 248.22 233.54 4.14 o -2 5 2 0.27 0.66 0.34 o -1 5 2 17.83 16.71 0.68 o 0 5 2 0.96 1.29 0.25 o 1 5 2 16.44 16.56 0.64 o 2 5 2 12.31 12.18 0.48 o 3 5 2 1.27 1.82 0.31 o 4 5 2 37.50 31.94 0.98 o 5 5 2 117.90 117.59 3.00 o 6 5 2 25.20 22.31 1.61 o 7 5 2 42.96 41.30 2.26 o -6 6 2 20.88 22.55 1.29 o -5 6 2 2.67 2.33 0.52 o -4 6 2 13.93 15.44 1.03 o -3 6 2 19.24 18.78 1.01 o -2 6 2 144.08 141.67 4.32 o -1 6 2 1.86 2.09 0.33 o 0 6 2 3.65 3.33 0.56 o 1 6 2 18.53 18.51 1.21 o 2 6 2 4.62 3.89 0.65 o 3 6 2 7.40 6.28 1.10 o 4 6 2 14.02 16.36 0.84 o 5 6 2 12.66 13.50 1.22 o 6 6 2 16.33 20.99 1.74 o -4 7 2 9.01 12.76 1.76 o -3 7 2 5.76 5.02 0.69 o -2 7 2 3.45 3.60 0.67 o -1 7 2 88.28 90.04 2.51 o 0 7 2 32.01 32.79 1.51 o 1 7 2 3.50 4.47 0.68 o 2 7 2 0.05 0.37 0.33 o 3 7 2 8.89 11.93 1.04 o 4 7 2 25.00 33.05 3.54 o -10 1 3 0.31 0.67 0.36 o -9 1 3 51.18 49.10 2.28 o -8 1 3 0.15 0.08 0.37 o -7 1 3 2.98 4.99 0.84 o -6 1 3 0.15 0.16 0.32 o -5 1 3 11.87 12.65 0.60 o -4 1 3 266.07 251.75 2.81 o -3 1 3 183.97 181.19 2.08 o -2 1 3 906.74 936.72 7.69 o -1 1 3 132.96 141.19 1.39 o 0 1 3 659.74 653.69 8.75 o 1 1 3 316.75 339.05 2.70 o 2 1 3 11.36 10.16 0.38 o 3 1 3 519.23 537.69 4.12 o 4 1 3 15.33 13.73 1.13 o 5 1 3 4.84 5.01 0.53 o 6 1 3 251.31 246.43 3.54 o 7 1 3 46.25 46.59 1.74 o 8 1 3 43.55 42.90 1.60 o 9 1 3 20.35 23.33 1.19 o -9 2 3 1.25 1.39 0.45 o -8 2 3 0.10 0.09 0.29 o -7 2 3 11.23 11.04 0.98 o -6 2 3 39.54 40.21 1.33 o -5 2 3 0.08 -0.02 0.35 o -4 2 3 1126.35 1113.74 7.91 o -3 2 3 4.48 2.36 0.19 o -2 2 3 400.37 462.94 3.57 o -1 2 3 106.71 94.17 1.09 o 0 2 3 25.05 24.00 0.52 o 1 2 3 15.01 12.08 0.35 o 2 2 3 131.56 127.09 1.26 o 3 2 3 23.82 26.62 0.52 o 4 2 3 171.17 177.78 1.98 o 5 2 3 233.46 244.56 3.34 o 6 2 3 97.76 91.70 1.99 o 7 2 3 3.12 2.46 0.47 o 8 2 3 44.67 48.77 1.64 o 9 2 3 6.19 8.33 3.29 o -9 3 3 5.05 6.55 0.82 o -8 3 3 7.01 6.64 0.80 o -7 3 3 39.01 39.90 1.65 o -6 3 3 165.13 164.26 3.62 o -5 3 3 105.74 106.55 2.22 o -4 3 3 37.63 36.78 1.20 o -3 3 3 54.60 44.10 2.70 o -2 3 3 10.02 12.82 0.64 o -1 3 3 308.30 335.73 2.81 o 0 3 3 304.29 355.09 2.69 o 1 3 3 553.33 611.41 4.15 o 2 3 3 11.63 13.08 0.41 o 3 3 3 15.64 12.74 0.43 o 4 3 3 3.79 5.47 0.39 o 5 3 3 18.17 14.32 1.30 o 6 3 3 27.05 27.43 1.09 o 7 3 3 0.47 0.64 0.32 o 8 3 3 0.69 0.69 0.56 o -8 4 3 22.66 21.31 1.26 o -7 4 3 0.10 0.42 0.31 o -6 4 3 111.63 107.32 3.21 o -5 4 3 189.29 181.38 3.20 o -4 4 3 21.06 22.44 1.01 o -3 4 3 0.95 0.91 0.29 o -2 4 3 0.08 0.43 0.26 o -1 4 3 123.78 127.10 2.56 o 0 4 3 16.18 13.58 0.73 o 1 4 3 19.31 17.99 0.91 o 2 4 3 109.44 105.65 1.34 o 3 4 3 186.12 182.25 1.92 o 4 4 3 0.14 0.29 0.16 o 5 4 3 70.37 73.26 1.73 o 6 4 3 25.16 24.56 1.62 o 7 4 3 2.78 1.42 0.66 o 8 4 3 11.36 14.27 1.56 o -7 5 3 11.41 10.43 1.39 o -6 5 3 3.25 2.65 0.53 o -5 5 3 10.82 10.50 1.71 o -4 5 3 120.97 121.65 2.60 o -3 5 3 109.34 106.01 2.30 o -2 5 3 11.62 13.55 0.81 o -1 5 3 0.06 0.38 0.21 o 0 5 3 13.94 11.64 0.61 o 1 5 3 27.24 25.88 0.83 o 2 5 3 5.84 6.06 0.46 o 3 5 3 17.71 18.10 1.57 o 4 5 3 0.21 0.33 0.21 o 5 5 3 45.22 53.23 2.31 o 6 5 3 1.56 1.70 0.64 o 7 5 3 23.40 23.03 1.74 o -6 6 3 3.97 4.51 0.71 o -5 6 3 9.17 10.34 1.01 o -4 6 3 5.18 4.55 1.18 o -3 6 3 0.71 1.16 0.37 o -2 6 3 9.70 10.91 1.29 o -1 6 3 41.79 45.35 1.92 o 0 6 3 23.11 21.62 0.83 o 1 6 3 6.78 6.43 0.71 o 2 6 3 37.08 33.56 1.33 o 3 6 3 40.49 35.19 1.40 o 4 6 3 0.39 1.02 0.37 o 5 6 3 1.28 0.70 0.48 o -4 7 3 1.72 2.13 0.52 o -3 7 3 10.24 11.67 0.97 o -2 7 3 0.52 0.43 0.34 o -1 7 3 50.17 49.26 1.86 o 0 7 3 5.14 5.72 1.37 o 1 7 3 45.99 48.86 1.82 o 2 7 3 16.05 16.52 1.16 o 3 7 3 9.47 9.09 1.17 o -8 0 4 25.81 25.30 1.43 o -7 0 4 32.50 30.99 1.50 o -6 0 4 0.28 0.21 0.32 o -5 0 4 9.32 8.19 0.74 o -4 0 4 1.06 1.78 0.40 o -3 0 4 2.54 4.50 0.51 o -1 0 4 60.09 60.02 1.53 o 0 0 4 0.14 0.34 0.22 o 1 0 4 3164.78 3386.43 36.76 o 2 0 4 8.22 7.72 0.69 o 3 0 4 83.64 91.65 2.42 o 4 0 4 1.91 2.11 0.51 o 5 0 4 33.18 29.87 1.53 o 6 0 4 19.87 19.53 1.37 o 7 0 4 47.12 46.98 2.23 o 8 0 4 129.37 132.68 4.06 o 9 0 4 10.67 12.83 1.50 o -9 1 4 12.79 10.47 1.19 o -8 1 4 16.44 15.38 1.29 o -7 1 4 50.50 53.10 2.11 o -6 1 4 9.02 9.04 0.91 o -5 1 4 34.14 33.85 0.95 o -4 1 4 783.00 813.09 7.18 o -3 1 4 5.71 4.72 0.34 o -2 1 4 22.68 27.46 1.61 o -1 1 4 91.94 77.04 1.22 o 0 1 4 148.30 151.09 1.59 o 1 1 4 192.35 213.49 2.01 o 2 1 4 202.49 227.15 2.11 o 3 1 4 633.78 680.68 6.54 o 4 1 4 12.66 14.08 0.71 o 5 1 4 32.65 32.43 1.15 o 6 1 4 554.34 574.47 6.46 o 7 1 4 37.88 38.61 1.42 o 8 1 4 2.52 2.28 0.51 o 9 1 4 11.85 14.86 1.10 o -9 2 4 15.15 15.47 1.12 o -8 2 4 3.10 3.48 0.57 o -7 2 4 33.92 33.84 1.33 o -6 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