#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216489.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_2216489_Fobs loop_ _publ_author_name 'Wang, Qiang' 'Sun, Yu-Ying' 'Wang, Da-Qi' _publ_section_title ; 3-(2-Pyridylmethyleneamino)benzoic acid ; _journal_coeditor_code HB2632 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4597 _journal_volume 63 _journal_year 2007 _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 123.553 _cell_angle_gamma 90.000 _cell_length_a 27.2169 _cell_length_b 4.0536 _cell_length_c 23.7671 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file hb2632Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070616f in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.62 _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 0 123.86 92.64 8.74 o 4 0 0 6.35 0.17 5.82 o 6 0 0 6074.37 5362.24 619.67 o 8 0 0 3.95 3.79 12.39 o 10 0 0 3098.28 3100.01 66.13 o 12 0 0 1001.69 1039.15 43.41 o 14 0 0 1457.81 1414.01 53.05 o 16 0 0 104.25 85.22 21.31 o 18 0 0 225.43 159.09 29.59 o 20 0 0 368.06 298.91 72.54 o 22 0 0 104.15 39.33 59.43 o 24 0 0 451.47 561.11 106.63 o 26 0 0 20.06 -42.83 76.04 o 1 1 0 3914.25 3156.85 468.03 o 3 1 0 48397.21 41749.47 1726.59 o 5 1 0 3092.50 3217.75 207.68 o 7 1 0 3419.00 3549.30 129.70 o 9 1 0 3690.87 4159.57 127.93 o 11 1 0 819.26 883.94 44.10 o 13 1 0 95.13 97.94 15.62 o 15 1 0 63.69 50.94 17.58 o 17 1 0 18.21 -3.33 23.06 o 19 1 0 1261.17 1191.88 93.38 o 21 1 0 420.73 495.97 69.98 o 23 1 0 0.13 -7.08 44.55 o 25 1 0 125.72 139.00 57.16 o 0 2 0 25.18 -1.75 18.35 o 2 2 0 18.39 10.05 18.54 o 4 2 0 40.79 11.43 18.10 o 6 2 0 811.23 853.62 70.31 o 8 2 0 415.18 487.64 47.69 o 10 2 0 97.14 83.42 18.58 o 12 2 0 5.87 23.35 17.85 o 14 2 0 209.70 211.93 30.32 o 16 2 0 677.55 732.99 54.22 o 18 2 0 189.88 204.33 38.29 o 20 2 0 4.06 1.33 31.04 o 22 2 0 554.56 599.94 59.48 o 24 2 0 11.81 78.66 80.41 o 1 3 0 18.03 13.97 18.79 o 3 3 0 0.03 -5.83 19.78 o 5 3 0 139.37 122.71 26.22 o 7 3 0 52.13 62.12 42.45 o 9 3 0 140.17 119.32 39.86 o 11 3 0 53.50 44.11 25.02 o 13 3 0 63.90 20.97 25.23 o 15 3 0 26.62 9.44 24.49 o 17 3 0 2.90 2.62 45.45 o 19 3 0 176.98 198.72 60.23 o 21 3 0 50.34 274.64 199.27 o 0 4 0 375.54 395.05 64.68 o 2 4 0 0.90 -13.64 20.15 o 4 4 0 12.21 16.61 21.14 o 6 4 0 112.25 92.22 25.09 o 8 4 0 0.20 -10.03 26.94 o 10 4 0 50.26 74.46 82.16 o 12 4 0 8.71 11.12 33.39 o 14 4 0 17.93 11.56 34.63 o -27 1 1 4.78 -16.67 55.29 o -25 1 1 66.72 41.15 46.24 o -23 1 1 134.66 140.00 50.92 o -21 1 1 401.33 342.45 43.49 o -19 1 1 635.07 675.07 51.17 o -17 1 1 93.39 70.59 20.54 o -15 1 1 63.83 64.26 17.58 o -13 1 1 312.84 338.39 24.83 o -11 1 1 634.89 656.42 25.64 o -9 1 1 8182.69 9118.87 285.06 o -7 1 1 325.68 329.72 16.32 o -5 1 1 6316.57 6767.30 293.85 o -3 1 1 5286.59 5052.40 356.16 o -1 1 1 15497.78 19224.97 398.11 o 1 1 1 9176.64 8729.38 808.45 o 3 1 1 1845.41 2719.33 511.73 o 5 1 1 1413.04 1336.53 65.55 o 7 1 1 1303.05 1395.81 65.12 o 9 1 1 228.01 250.87 29.81 o 11 1 1 2.46 -9.10 13.24 o 13 1 1 47.36 48.83 15.08 o 15 1 1 52.47 35.95 20.65 o 17 1 1 120.47 124.36 30.14 o 19 1 1 2289.39 2402.40 111.91 o 21 1 1 394.46 358.31 62.98 o 23 1 1 36.46 42.29 48.81 o 25 1 1 0.79 -24.91 49.44 o -24 2 1 6.07 -8.74 67.30 o -22 2 1 46.62 33.53 35.13 o -20 2 1 82.81 84.30 33.36 o -18 2 1 35.63 14.33 28.30 o -16 2 1 7.48 1.50 23.11 o -14 2 1 37.83 39.22 19.65 o -12 2 1 354.84 395.73 27.80 o -10 2 1 4876.11 5626.46 465.88 o -8 2 1 346.91 370.84 59.62 o -6 2 1 1855.07 1773.43 384.56 o -4 2 1 48.30 41.08 30.59 o -2 2 1 457.67 405.25 111.44 o 0 2 1 418.85 404.79 77.35 o 2 2 1 848.33 748.25 134.60 o 4 2 1 311.65 296.07 42.39 o 6 2 1 142.89 149.40 29.06 o 8 2 1 15.06 8.06 17.86 o 10 2 1 13.12 12.44 15.70 o 12 2 1 968.70 1024.69 53.84 o 14 2 1 0.00 0.39 23.99 o 16 2 1 120.73 101.10 42.16 o 18 2 1 116.28 163.50 38.58 o 20 2 1 19.04 28.60 34.42 o 22 2 1 339.57 363.73 109.25 o -21 3 1 0.79 7.94 44.30 o -19 3 1 1.28 -30.02 42.83 o -17 3 1 109.35 127.91 46.53 o -15 3 1 9.52 26.55 38.43 o -13 3 1 322.39 305.62 39.30 o -11 3 1 8.16 17.56 20.93 o -9 3 1 67.88 44.05 21.86 o -7 3 1 132.74 114.21 27.26 o -5 3 1 22.54 10.98 22.72 o -3 3 1 694.73 521.78 50.69 o -1 3 1 24.04 11.56 15.93 o 1 3 1 39.01 34.96 29.72 o 3 3 1 112.68 100.61 24.06 o 5 3 1 0.45 3.06 19.10 o 7 3 1 0.22 -19.88 20.04 o 9 3 1 22.76 56.86 27.51 o 11 3 1 93.91 64.71 20.52 o 13 3 1 19.40 -4.12 21.94 o 15 3 1 22.03 7.32 24.51 o 17 3 1 1.08 -5.26 29.22 o 19 3 1 70.66 55.14 46.51 o -14 4 1 4.52 3.97 33.17 o -12 4 1 19.97 20.65 33.11 o -10 4 1 14.95 18.22 32.41 o -8 4 1 0.05 1.43 30.13 o -4 4 1 28.20 0.58 21.03 o -2 4 1 125.94 137.08 30.59 o 0 4 1 43.14 39.38 20.99 o 2 4 1 0.09 -3.33 18.26 o 4 4 1 5.00 -0.87 21.85 o 6 4 1 192.65 211.10 107.94 o 8 4 1 0.57 21.20 21.84 o 10 4 1 80.38 57.72 31.03 o 12 4 1 3.24 33.52 31.76 o 14 4 1 12.53 -12.88 36.66 o -28 0 2 83.22 68.17 90.90 o -26 0 2 22.00 55.06 79.53 o -24 0 2 27.57 -0.87 64.68 o -22 0 2 589.78 510.42 97.89 o -20 0 2 11938.71 12360.80 368.83 o -18 0 2 27.47 27.30 20.52 o -16 0 2 8.18 -8.57 16.65 o -14 0 2 49.75 20.84 15.12 o -12 0 2 42.30 17.36 18.35 o -10 0 2 435.22 463.80 26.33 o -8 0 2 993.16 1033.63 33.75 o -6 0 2 5321.82 4507.01 86.53 o -4 0 2 2438.69 2445.91 92.21 o 0 0 2 2379.44 2412.11 90.02 o 2 0 2 29498.16 32552.74 200.79 o 4 0 2 3265.72 3121.75 112.23 o 6 0 2 234.20 248.10 17.60 o 8 0 2 31933.21 28727.35 4473.13 o 10 0 2 56.67 69.35 20.98 o 12 0 2 152.78 205.36 25.52 o 14 0 2 186.34 164.86 24.39 o 16 0 2 8.75 -16.61 34.96 o 18 0 2 167.01 108.38 59.43 o 20 0 2 200.69 127.60 62.05 o 22 0 2 125.14 51.57 59.43 o 24 0 2 55.43 97.01 75.16 o -27 1 2 18.91 -10.03 48.10 o -25 1 2 2.17 35.54 46.59 o -23 1 2 1564.81 1650.09 95.59 o -21 1 2 131.72 107.31 33.71 o -19 1 2 1334.94 1418.39 73.93 o -17 1 2 316.07 328.89 27.43 o -15 1 2 428.96 459.74 28.15 o -13 1 2 935.50 1014.61 37.09 o -11 1 2 1239.58 1383.51 35.07 o -9 1 2 7165.22 8291.86 381.09 o -7 1 2 14.56 16.19 8.38 o -5 1 2 307.12 265.76 25.00 o -3 1 2 3457.79 3636.64 83.00 o -1 1 2 179.04 132.14 22.50 o 1 1 2 1100.64 1073.03 43.26 o 3 1 2 979.24 969.45 108.40 o 5 1 2 5592.33 5141.23 296.73 o 7 1 2 230.32 187.41 17.59 o 9 1 2 1472.69 1740.55 78.26 o 11 1 2 698.75 718.38 36.00 o 13 1 2 20.99 5.21 17.66 o 15 1 2 28.00 12.39 22.00 o 17 1 2 170.73 172.61 32.41 o 19 1 2 677.44 691.72 73.15 o 21 1 2 325.88 331.23 62.42 o 23 1 2 3.74 13.19 47.13 o 25 1 2 0.01 -7.65 53.39 o -24 2 2 0.90 -8.91 39.48 o -22 2 2 577.84 525.11 69.63 o -20 2 2 23.58 18.31 27.73 o -18 2 2 9.06 9.49 25.60 o -16 2 2 6.38 1.20 23.32 o -14 2 2 118.41 100.93 22.31 o -12 2 2 979.78 1157.83 61.12 o -10 2 2 227.55 278.30 32.17 o -8 2 2 170.50 143.33 26.37 o -6 2 2 778.19 656.92 163.00 o -4 2 2 234.98 180.83 25.87 o -2 2 2 6.29 -5.18 12.04 o 0 2 2 1463.21 1164.23 299.35 o 2 2 2 536.43 432.50 205.39 o 4 2 2 430.63 398.76 46.71 o 6 2 2 74.93 83.65 20.12 o 8 2 2 34.17 38.98 18.83 o 10 2 2 307.08 299.18 27.53 o 12 2 2 73.86 56.11 19.22 o 14 2 2 350.26 381.41 38.90 o 16 2 2 1.29 -33.49 25.92 o 18 2 2 1707.63 1864.91 117.37 o 20 2 2 16.69 23.18 34.57 o 22 2 2 388.73 376.30 69.18 o -21 3 2 0.23 21.87 46.34 o -19 3 2 51.05 70.17 52.86 o -17 3 2 6.08 61.18 51.57 o -15 3 2 118.31 108.48 44.77 o -13 3 2 147.71 161.54 81.28 o -11 3 2 12.73 29.02 23.53 o -9 3 2 0.08 -9.23 15.56 o -7 3 2 133.27 88.62 20.03 o -5 3 2 19.52 25.06 19.23 o -3 3 2 332.12 324.78 35.08 o -1 3 2 23.30 17.60 21.85 o 1 3 2 71.40 76.62 22.72 o 3 3 2 9.87 3.84 19.29 o 5 3 2 1.33 -1.77 21.39 o 7 3 2 23.31 23.56 18.98 o 9 3 2 94.59 76.27 28.98 o 11 3 2 84.96 47.58 20.50 o 13 3 2 46.50 29.41 23.62 o 15 3 2 0.74 -5.66 25.77 o 17 3 2 24.16 37.50 32.48 o 19 3 2 22.64 -3.91 48.09 o -16 4 2 0.20 9.51 40.06 o -14 4 2 7.10 -26.91 31.63 o -12 4 2 1.85 50.48 37.12 o -10 4 2 9.31 7.43 31.34 o -8 4 2 2.43 28.28 40.64 o -6 4 2 1.93 -7.59 30.84 o -4 4 2 3.02 -5.24 46.32 o -2 4 2 84.09 87.68 29.17 o 0 4 2 8.43 -12.20 20.02 o 2 4 2 224.53 183.90 41.08 o 4 4 2 43.83 20.44 25.17 o 6 4 2 3.88 6.12 27.97 o 8 4 2 22.40 56.57 42.83 o 10 4 2 0.00 15.30 26.15 o 12 4 2 22.49 54.03 30.05 o -27 1 3 4.19 -16.46 47.57 o -25 1 3 153.05 147.31 49.26 o -23 1 3 933.29 988.10 65.29 o -21 1 3 760.31 763.82 66.14 o -19 1 3 2414.39 2459.78 70.31 o -17 1 3 563.57 550.14 37.35 o -15 1 3 94.05 101.15 17.82 o -13 1 3 2756.22 3036.26 76.32 o -11 1 3 816.44 899.30 33.57 o -9 1 3 579.15 607.80 29.23 o -7 1 3 85.42 72.75 12.91 o -5 1 3 594.56 554.25 22.25 o -3 1 3 3800.78 4258.25 169.36 o -1 1 3 41714.06 43979.20 754.26 o 1 1 3 580.75 548.43 28.39 o 3 1 3 0.53 27.46 16.19 o 5 1 3 383.75 444.42 35.74 o 7 1 3 2110.27 1969.21 77.27 o 9 1 3 4065.46 4871.17 225.97 o 11 1 3 213.22 219.94 20.11 o 13 1 3 13.84 -4.81 16.57 o 15 1 3 66.92 58.46 33.35 o 17 1 3 4.61 17.57 32.48 o 19 1 3 573.41 607.49 72.02 o 21 1 3 232.38 287.34 64.75 o 23 1 3 13.50 38.87 57.25 o -26 2 3 19.20 42.83 66.42 o -24 2 3 28.51 47.76 41.52 o -22 2 3 212.98 193.42 49.39 o -20 2 3 20.15 17.87 27.78 o -18 2 3 12.55 19.84 26.40 o -16 2 3 98.26 98.18 26.17 o -14 2 3 186.16 190.68 31.16 o -12 2 3 602.78 620.90 35.09 o -10 2 3 22.45 20.75 12.47 o -8 2 3 1720.46 1817.49 216.10 o -6 2 3 129.13 100.20 27.53 o -4 2 3 363.48 251.85 41.08 o -2 2 3 500.54 355.64 34.34 o 0 2 3 91.49 90.55 24.73 o 2 2 3 1315.44 1102.98 121.05 o 4 2 3 122.58 159.20 31.08 o 6 2 3 330.89 345.25 30.74 o 8 2 3 18.64 8.27 17.09 o 10 2 3 10.83 3.00 16.76 o 12 2 3 66.70 52.67 20.20 o 14 2 3 0.78 -4.69 21.09 o 16 2 3 1.06 -27.64 28.73 o 18 2 3 158.42 174.68 41.26 o 20 2 3 190.01 186.58 54.07 o 22 2 3 17.75 114.61 53.05 o -21 3 3 4.56 21.78 44.38 o -19 3 3 100.21 97.42 52.36 o -17 3 3 5.56 0.84 41.68 o -15 3 3 20.65 11.96 34.52 o -13 3 3 1.83 19.23 33.88 o -11 3 3 82.41 76.66 23.11 o -9 3 3 4.21 2.49 19.54 o -7 3 3 19.51 2.80 15.73 o -5 3 3 9.17 -16.61 20.98 o -3 3 3 270.72 192.72 57.25 o -1 3 3 449.82 368.34 35.07 o 1 3 3 6.03 0.74 21.35 o 3 3 3 43.68 30.85 19.38 o 5 3 3 51.81 27.54 24.13 o 7 3 3 14.82 36.06 24.79 o 9 3 3 45.93 18.96 27.97 o 11 3 3 3.76 -26.08 23.47 o 13 3 3 6.37 -29.56 19.71 o 15 3 3 6.96 1.60 26.24 o 17 3 3 65.76 70.58 35.30 o 19 3 3 5.55 87.16 52.27 o -16 4 3 0.82 1.20 42.28 o -14 4 3 30.14 56.80 40.49 o -12 4 3 0.17 29.64 37.72 o -10 4 3 1.31 -22.89 31.35 o -8 4 3 9.23 20.98 38.46 o -6 4 3 1.68 -2.21 33.39 o -4 4 3 22.67 29.72 33.21 o -2 4 3 16.73 0.00 27.97 o 0 4 3 2.38 -19.42 21.88 o 2 4 3 58.32 46.82 34.96 o 4 4 3 17.63 15.64 23.79 o 6 4 3 179.54 118.86 37.58 o 8 4 3 143.64 168.30 46.76 o 10 4 3 13.75 13.37 20.18 o 12 4 3 61.88 69.67 37.58 o -28 0 4 66.52 116.24 91.77 o -26 0 4 211.21 291.04 95.27 o -24 0 4 110.98 153.82 74.29 o -22 0 4 5555.37 5841.44 145.84 o -20 0 4 6780.24 6854.90 165.62 o -18 0 4 624.00 561.94 64.68 o -16 0 4 48.13 18.52 17.86 o -14 0 4 272.83 194.42 29.28 o -12 0 4 3371.76 3080.57 112.31 o -10 0 4 370.10 388.33 24.72 o -8 0 4 220.87 203.12 18.05 o -6 0 4 71.18 52.13 11.94 o -4 0 4 67700.38 75804.68 641.52 o -2 0 4 5668.04 5220.27 410.95 o 0 0 4 43409.80 38826.38 949.32 o 2 0 4 23091.43 23377.92 219.37 o 4 0 4 12672.81 14483.85 468.46 o 6 0 4 14568.33 16234.35 953.54 o 8 0 4 14526.67 16346.40 693.52 o 10 0 4 182.02 216.54 37.15 o 12 0 4 8.03 11.64 18.10 o 14 0 4 453.97 343.48 65.55 o 16 0 4 275.32 235.98 65.55 o 18 0 4 358.85 427.39 84.78 o 20 0 4 308.54 275.31 82.16 o 22 0 4 28.32 -7.87 66.42 o 24 0 4 70.54 39.33 75.16 o -27 1 4 2.06 74.29 73.42 o -25 1 4 289.68 241.74 40.08 o -23 1 4 367.09 475.38 49.04 o -21 1 4 12.57 15.28 28.36 o -19 1 4 36.96 52.68 21.42 o -17 1 4 1801.62 1753.68 74.93 o -15 1 4 951.53 857.75 35.94 o -13 1 4 1614.32 1776.60 55.38 o -11 1 4 1889.79 1943.86 74.56 o -9 1 4 148.22 145.43 14.55 o -7 1 4 105.66 93.70 12.32 o -5 1 4 76.45 56.35 11.45 o -3 1 4 273.83 353.15 88.45 o -1 1 4 81578.73 92067.93 2420.37 o 1 1 4 125.85 145.63 15.25 o 3 1 4 55.67 32.04 19.50 o 5 1 4 3029.32 3160.18 298.25 o 7 1 4 557.71 568.82 43.43 o 9 1 4 119.32 110.77 18.63 o 11 1 4 1664.99 1713.44 53.43 o 13 1 4 548.75 562.89 34.66 o 15 1 4 103.38 51.45 19.49 o 17 1 4 120.40 66.26 58.56 o 19 1 4 135.58 107.00 48.72 o 21 1 4 18.01 63.25 53.11 o 23 1 4 9.64 21.49 53.76 o -26 2 4 106.27 187.09 59.34 o -24 2 4 8.86 -13.11 37.08 o -22 2 4 148.24 180.87 51.81 o -20 2 4 87.49 84.17 44.29 o -18 2 4 83.45 77.78 24.02 o -16 2 4 149.20 134.95 26.14 o -14 2 4 5.26 32.21 19.00 o -12 2 4 383.75 375.31 28.64 o -10 2 4 59.03 63.09 13.89 o -8 2 4 188.49 173.82 24.70 o -6 2 4 2784.27 2600.24 205.78 o -4 2 4 957.34 699.48 109.25 o -2 2 4 6270.92 5337.42 1328.48 o 0 2 4 1578.34 1547.01 156.45 o 2 2 4 5190.57 5316.57 1048.36 o 4 2 4 17.57 24.40 20.53 o 6 2 4 5.44 -2.67 16.46 o 8 2 4 27.53 38.31 18.97 o 10 2 4 190.83 169.50 23.86 o 12 2 4 288.52 301.31 40.31 o 14 2 4 24.76 14.41 21.88 o 16 2 4 133.08 97.20 32.94 o 18 2 4 563.24 540.77 65.43 o 20 2 4 110.96 83.02 48.78 o -23 3 4 11.96 25.35 50.14 o -21 3 4 32.03 57.62 43.98 o -19 3 4 0.38 11.60 48.07 o -17 3 4 17.22 7.40 39.49 o -15 3 4 76.64 63.64 38.83 o -13 3 4 17.00 -5.71 35.68 o -11 3 4 90.18 45.42 33.75 o -9 3 4 80.20 85.60 24.34 o -7 3 4 119.79 82.62 33.06 o -5 3 4 19.98 5.45 15.43 o -3 3 4 374.97 283.87 29.05 o -1 3 4 524.81 487.68 147.27 o 1 3 4 532.86 419.04 155.57 o 3 3 4 289.83 264.47 117.12 o 5 3 4 287.69 336.22 66.81 o 7 3 4 12.80 17.55 25.15 o 9 3 4 918.64 708.18 105.32 o 11 3 4 70.36 50.77 27.01 o 13 3 4 36.03 46.12 27.23 o 15 3 4 33.33 12.31 28.21 o 17 3 4 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