#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/64/2216456.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_2216456_Fobs loop_ _publ_author_name 'Diao, Yun-Peng' 'Zhang, Jian-Kui' 'Xie, Shi-Quan' 'Kang, Ting-Guo' _publ_section_title ; N'-[4-(Dimethylamino)benzylidene]-3,5-dihydroxybenzohydrazide monohydrate ; _journal_coeditor_code GD2022 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4908 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'I -2ya' _symmetry_space_group_name_H-M 'I 1 a 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.968 _cell_angle_gamma 90.000 _cell_length_a 12.9840 _cell_length_b 4.6620 _cell_length_c 26.0399 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7964 _[local]_cod_data_source_file gd2022Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in Ia' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.44 _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' 'x+1/2, y+1/2, z+1/2' 'x+1, -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 25404.82 20267.43 1694.90 o 4 0 0 90.57 83.02 12.84 o 6 0 0 230.63 225.78 16.85 o 8 0 0 521.63 506.21 39.20 o 10 0 0 781.74 599.16 64.32 o 12 0 0 109.31 121.25 49.83 o 14 0 0 34.85 55.56 30.88 o 1 1 0 137.55 137.82 16.70 o 3 1 0 1015.91 797.69 43.57 o 5 1 0 1500.80 1483.43 75.98 o 7 1 0 1391.45 1384.74 62.44 o 9 1 0 1016.81 1009.07 47.65 o 11 1 0 410.23 348.36 41.15 o 13 1 0 133.39 143.53 30.47 o 15 1 0 14.65 20.22 22.14 o 0 2 0 122.73 171.20 32.57 o 2 2 0 641.38 546.75 45.02 o 4 2 0 828.77 901.69 52.20 o 6 2 0 2458.32 2631.93 133.34 o 8 2 0 48.70 43.64 17.00 o 10 2 0 2.34 1.75 11.71 o 12 2 0 51.20 20.25 20.69 o 14 2 0 11.28 35.61 40.23 o 1 3 0 648.27 602.74 55.57 o 3 3 0 29.09 65.30 22.35 o 5 3 0 96.78 78.52 21.75 o 7 3 0 2.17 3.53 15.58 o 9 3 0 3.56 5.82 16.58 o 11 3 0 20.82 51.10 22.35 o 13 3 0 14.76 29.96 43.28 o 0 4 0 90.17 126.89 45.67 o 2 4 0 42.12 54.89 25.79 o 4 4 0 12.40 11.63 21.62 o 6 4 0 185.44 128.07 44.96 o 8 4 0 145.84 144.01 36.90 o 10 4 0 7.55 -27.09 23.85 o 1 5 0 13.53 19.44 29.22 o 3 5 0 12.14 8.51 26.59 o 5 5 0 53.81 65.21 33.49 o 7 5 0 42.38 54.03 35.06 o -14 1 1 17.59 74.50 28.52 o -12 1 1 253.89 232.39 34.03 o -10 1 1 331.45 332.04 26.04 o -8 1 1 198.23 213.22 22.01 o -6 1 1 2487.77 2596.43 107.39 o -4 1 1 1565.67 1489.35 75.85 o -2 1 1 194.04 180.56 15.82 o 0 1 1 846.89 691.24 46.69 o 2 1 1 1497.23 1324.96 65.53 o 4 1 1 1376.74 1257.36 64.61 o 6 1 1 232.91 196.94 20.19 o 8 1 1 154.60 167.61 14.99 o 10 1 1 778.28 745.33 87.75 o 12 1 1 213.76 217.44 30.19 o 14 1 1 0.55 4.14 18.44 o -15 2 1 23.68 35.77 41.92 o -13 2 1 1.06 -6.34 22.16 o -11 2 1 423.38 458.95 38.47 o -9 2 1 119.25 111.19 17.00 o -7 2 1 376.15 373.61 34.10 o -5 2 1 70.06 75.10 21.76 o -3 2 1 296.81 271.70 24.29 o -1 2 1 54.31 85.21 17.53 o 1 2 1 541.18 538.66 45.28 o 3 2 1 1354.39 1269.39 67.79 o 5 2 1 488.88 498.56 53.94 o 7 2 1 261.28 268.26 30.96 o 9 2 1 32.69 59.38 19.64 o 11 2 1 258.02 236.97 36.83 o 13 2 1 33.98 18.27 32.35 o -12 3 1 11.45 31.92 26.10 o -10 3 1 70.05 56.66 21.92 o -8 3 1 20.72 31.94 20.11 o -6 3 1 26.27 31.64 20.91 o -4 3 1 561.44 646.96 59.56 o -2 3 1 1749.59 1830.46 124.91 o 0 3 1 147.28 162.76 30.24 o 2 3 1 353.24 332.57 41.62 o 4 3 1 40.89 18.29 29.93 o 6 3 1 279.65 290.85 32.68 o 8 3 1 45.87 35.70 19.38 o 10 3 1 11.00 34.51 20.64 o 12 3 1 17.32 -17.13 32.24 o -11 4 1 12.75 37.41 28.37 o -9 4 1 135.50 150.43 61.84 o -7 4 1 169.40 198.26 109.31 o -5 4 1 85.42 73.91 26.40 o -3 4 1 79.69 113.05 31.50 o -1 4 1 43.14 27.75 22.91 o 1 4 1 16.86 14.15 21.55 o 3 4 1 53.02 53.01 40.86 o 5 4 1 31.07 11.97 36.70 o 7 4 1 112.71 120.37 36.62 o 9 4 1 252.70 304.62 70.26 o 11 4 1 9.92 0.53 30.98 o -8 5 1 48.99 103.68 40.25 o -6 5 1 33.14 29.05 31.20 o -4 5 1 0.88 57.53 31.20 o -2 5 1 26.12 31.54 28.05 o 0 5 1 1.83 10.93 27.51 o 2 5 1 91.34 99.97 36.59 o 4 5 1 236.69 289.97 110.64 o 6 5 1 12.79 37.13 33.01 o 8 5 1 4.64 21.95 62.71 o -16 0 2 2.47 16.85 32.19 o -14 0 2 17.81 -13.43 27.78 o -12 0 2 360.67 342.02 42.14 o -10 0 2 464.84 387.18 40.24 o -8 0 2 2239.11 2171.89 102.64 o -6 0 2 1832.16 1657.83 100.60 o -4 0 2 2338.18 2136.37 123.71 o -2 0 2 11527.11 10020.47 842.58 o 2 0 2 4213.62 3904.33 329.95 o 4 0 2 5909.83 5358.98 238.19 o 6 0 2 381.19 318.24 21.57 o 8 0 2 507.82 446.36 29.44 o 10 0 2 2129.71 2383.33 149.55 o 12 0 2 1192.16 1387.18 129.83 o 14 0 2 35.74 70.35 36.15 o -15 1 2 10.49 -16.69 31.26 o -13 1 2 412.24 390.01 75.76 o -11 1 2 22.07 7.66 11.71 o -9 1 2 22.99 18.11 10.35 o -7 1 2 1661.56 1623.63 71.47 o -5 1 2 440.22 419.85 29.58 o -3 1 2 1685.93 1505.25 75.58 o -1 1 2 3465.69 2919.01 137.94 o 1 1 2 3390.53 2715.28 108.87 o 3 1 2 4732.92 4287.76 170.10 o 5 1 2 306.26 322.70 24.63 o 7 1 2 924.30 960.93 45.75 o 9 1 2 823.71 856.66 42.59 o 11 1 2 504.44 567.25 42.84 o 13 1 2 52.85 25.48 20.04 o 15 1 2 25.91 4.17 42.54 o -14 2 2 49.12 23.81 41.30 o -12 2 2 118.17 109.46 26.19 o -10 2 2 425.85 456.16 49.40 o -8 2 2 89.85 67.41 25.55 o -6 2 2 85.04 91.05 21.80 o -4 2 2 256.21 252.61 28.26 o -2 2 2 826.98 730.56 54.85 o 0 2 2 2164.20 1959.02 126.25 o 2 2 2 492.03 483.65 45.29 o 4 2 2 1559.33 1539.92 67.37 o 6 2 2 156.17 153.34 17.21 o 8 2 2 60.50 84.16 19.71 o 10 2 2 277.73 273.00 31.89 o 12 2 2 139.67 184.57 90.58 o 14 2 2 28.84 33.65 42.35 o -13 3 2 1.57 29.16 27.59 o -11 3 2 20.25 56.95 24.53 o -9 3 2 67.54 22.31 27.81 o -7 3 2 91.74 98.97 22.37 o -5 3 2 330.49 338.03 42.12 o -3 3 2 215.57 189.03 30.90 o -1 3 2 503.83 434.51 45.70 o 1 3 2 308.05 315.14 39.30 o 3 3 2 72.14 97.77 26.12 o 5 3 2 0.52 9.09 13.99 o 7 3 2 22.16 26.55 16.79 o 9 3 2 45.50 80.38 24.47 o 11 3 2 27.06 26.65 18.97 o 13 3 2 0.25 10.76 39.96 o -10 4 2 50.01 82.49 36.13 o -8 4 2 157.88 215.05 82.07 o -6 4 2 92.94 113.93 40.53 o -4 4 2 3.39 19.87 22.05 o -2 4 2 5.05 -0.01 23.89 o 0 4 2 5.98 -6.81 28.33 o 2 4 2 17.04 24.74 23.68 o 4 4 2 169.59 219.75 38.81 o 6 4 2 5.78 31.81 25.31 o 8 4 2 6.69 -19.06 17.74 o 10 4 2 14.17 3.64 23.57 o -7 5 2 34.50 2.32 46.86 o -5 5 2 2.14 16.25 28.31 o -3 5 2 5.81 17.14 27.56 o -1 5 2 17.70 0.01 34.96 o 1 5 2 64.00 16.63 29.15 o 3 5 2 254.01 235.04 47.11 o 5 5 2 41.36 42.15 41.84 o 7 5 2 10.12 9.18 35.33 o -14 1 3 6.43 4.62 21.17 o -12 1 3 647.01 669.62 93.15 o -10 1 3 581.34 511.00 42.01 o -8 1 3 3.58 12.83 8.73 o -6 1 3 429.32 452.66 25.97 o -4 1 3 4550.05 4043.68 192.75 o -2 1 3 2104.34 2020.11 98.35 o 0 1 3 1727.35 1454.53 71.35 o 2 1 3 5016.98 4651.51 182.65 o 4 1 3 610.22 619.75 33.79 o 6 1 3 631.27 646.32 28.23 o 8 1 3 1223.57 1189.27 54.05 o 10 1 3 168.49 142.74 19.52 o 12 1 3 47.10 33.37 26.42 o 14 1 3 28.75 48.06 22.90 o -15 2 3 16.65 34.25 44.64 o -13 2 3 13.52 23.00 21.80 o -11 2 3 436.80 431.02 77.22 o -9 2 3 354.60 355.89 30.77 o -7 2 3 29.37 16.37 14.61 o -5 2 3 350.08 330.28 29.58 o -3 2 3 235.43 226.61 28.98 o -1 2 3 1505.72 1447.00 96.28 o 1 2 3 1080.26 970.72 44.71 o 3 2 3 1630.04 1527.28 66.76 o 5 2 3 490.44 486.66 28.29 o 7 2 3 80.44 96.27 21.67 o 9 2 3 221.09 228.40 22.84 o 11 2 3 17.92 10.50 25.01 o 13 2 3 17.02 -3.95 23.54 o -12 3 3 25.58 57.72 46.65 o -10 3 3 88.47 158.84 47.52 o -8 3 3 177.29 235.11 32.16 o -6 3 3 91.90 106.76 49.58 o -4 3 3 994.77 1013.15 78.63 o -2 3 3 331.23 276.52 36.75 o 0 3 3 63.96 38.62 40.91 o 2 3 3 56.86 27.41 20.40 o 4 3 3 114.98 132.90 27.74 o 6 3 3 17.70 16.40 15.55 o 8 3 3 83.52 88.77 23.64 o 10 3 3 78.78 90.00 23.17 o 12 3 3 5.39 44.91 37.13 o -11 4 3 3.47 -4.68 30.08 o -9 4 3 126.46 157.66 41.58 o -7 4 3 77.81 128.40 78.94 o -5 4 3 28.69 13.62 21.57 o -3 4 3 3.77 15.01 22.01 o -1 4 3 14.53 8.90 21.64 o 1 4 3 418.54 394.33 50.26 o 3 4 3 121.32 144.41 46.46 o 5 4 3 11.98 26.45 23.29 o 7 4 3 124.08 104.46 26.99 o 9 4 3 73.14 77.42 27.06 o 11 4 3 11.36 42.83 26.59 o -8 5 3 35.69 29.59 34.02 o -6 5 3 0.27 -6.99 27.01 o -4 5 3 8.97 34.28 29.81 o -2 5 3 33.52 19.71 39.09 o 0 5 3 32.00 19.46 32.58 o 2 5 3 172.67 237.02 112.40 o 4 5 3 103.38 81.43 37.54 o 6 5 3 65.09 104.70 40.63 o -16 0 4 100.48 143.20 43.66 o -14 0 4 0.16 -24.83 19.64 o -12 0 4 51.00 33.69 22.02 o -10 0 4 216.70 205.16 29.25 o -8 0 4 985.79 995.58 73.99 o -6 0 4 641.48 613.91 139.23 o -4 0 4 7443.99 7434.09 411.69 o -2 0 4 582.57 548.78 55.29 o 0 0 4 5749.35 6534.77 549.05 o 2 0 4 2637.93 2370.74 180.39 o 4 0 4 2550.32 2450.40 112.33 o 6 0 4 5.18 11.40 7.25 o 8 0 4 530.89 468.74 66.61 o 10 0 4 1120.94 1166.99 109.39 o 12 0 4 546.78 649.14 80.30 o 14 0 4 67.51 63.12 33.27 o -15 1 4 7.69 -16.23 21.77 o -13 1 4 142.62 100.50 25.46 o -11 1 4 62.86 46.32 16.27 o -9 1 4 374.62 350.55 27.32 o -7 1 4 359.08 356.29 23.29 o -5 1 4 2064.33 2037.18 85.31 o -3 1 4 601.79 585.01 28.80 o -1 1 4 21161.39 19771.25 697.00 o 1 1 4 11181.06 10151.17 349.16 o 3 1 4 2072.84 1864.70 68.37 o 5 1 4 1659.54 1705.47 63.70 o 7 1 4 36.67 30.41 9.44 o 9 1 4 407.33 423.51 42.65 o 11 1 4 250.48 294.92 37.52 o 13 1 4 19.16 27.04 19.19 o 15 1 4 16.32 -5.12 23.11 o -14 2 4 27.12 27.98 25.12 o -12 2 4 189.33 217.62 33.92 o -10 2 4 566.50 547.08 47.03 o -8 2 4 104.31 112.21 15.54 o -6 2 4 604.20 518.54 43.14 o -4 2 4 13.01 -7.58 12.14 o -2 2 4 217.09 221.12 27.74 o 0 2 4 1563.61 1500.16 76.70 o 2 2 4 576.90 531.34 28.72 o 4 2 4 1622.26 1676.96 72.70 o 6 2 4 549.33 643.88 34.61 o 8 2 4 1.96 0.16 10.60 o 10 2 4 48.94 65.24 18.93 o 12 2 4 66.69 88.28 24.98 o 14 2 4 1.98 -1.97 24.39 o -13 3 4 14.98 34.53 26.08 o -11 3 4 9.89 -12.17 19.36 o -9 3 4 128.64 181.53 32.01 o -7 3 4 94.40 96.12 28.61 o -5 3 4 382.44 358.15 44.40 o -3 3 4 117.74 116.54 26.26 o -1 3 4 74.54 78.43 23.19 o 1 3 4 109.59 110.55 74.16 o 3 3 4 70.07 97.12 20.89 o 5 3 4 30.00 36.31 16.74 o 7 3 4 93.00 97.89 28.93 o 9 3 4 13.06 0.81 12.49 o 11 3 4 0.01 3.60 20.96 o 13 3 4 13.17 15.93 38.76 o -10 4 4 26.13 90.41 35.93 o -8 4 4 7.28 24.21 24.77 o -6 4 4 55.81 44.19 25.37 o -4 4 4 72.97 77.29 49.34 o -2 4 4 3.11 11.46 22.69 o 0 4 4 144.75 162.38 36.36 o 2 4 4 15.90 13.43 24.04 o 4 4 4 54.37 62.59 27.20 o 6 4 4 33.65 11.75 25.12 o 8 4 4 0.67 -11.11 19.68 o 10 4 4 7.31 -1.19 20.68 o -7 5 4 5.10 10.45 28.17 o -5 5 4 0.47 30.48 28.34 o -3 5 4 7.07 -12.43 54.56 o -1 5 4 32.53 33.62 30.43 o 1 5 4 67.52 116.46 47.33 o 3 5 4 10.67 0.84 29.21 o 5 5 4 20.87 60.25 35.47 o 7 5 4 35.56 78.91 38.19 o -16 1 5 27.64 36.69 32.09 o -14 1 5 62.45 48.38 24.36 o -12 1 5 252.88 208.86 27.48 o -10 1 5 243.75 237.35 22.39 o -8 1 5 16.08 14.00 8.64 o -6 1 5 990.87 1018.11 47.27 o -4 1 5 341.53 348.73 33.04 o -2 1 5 12340.37 11705.51 458.89 o 0 1 5 49037.81 51381.17 1995.41 o 2 1 5 2699.69 2711.07 96.19 o 4 1 5 1648.91 1810.19 67.03 o 6 1 5 769.52 822.34 35.11 o 8 1 5 335.01 334.84 31.00 o 10 1 5 370.65 442.15 43.16 o 12 1 5 78.70 57.31 21.99 o 14 1 5 7.85 -21.43 26.83 o -15 2 5 1.12 -19.13 25.72 o -13 2 5 140.98 73.14 29.80 o -11 2 5 940.33 889.60 77.79 o -9 2 5 576.44 554.33 76.82 o -7 2 5 134.61 115.82 21.45 o -5 2 5 414.74 336.90 26.95 o -3 2 5 291.75 283.17 32.73 o -1 2 5 2379.26 2188.98 109.32 o 1 2 5 489.25 462.27 26.34 o 3 2 5 297.33 318.46 21.65 o 5 2 5 422.65 466.79 24.90 o 7 2 5 226.39 285.43 23.76 o 9 2 5 61.31 57.58 15.50 o 11 2 5 12.75 -14.23 13.90 o 13 2 5 35.57 35.25 23.22 o -12 3 5 27.37 16.85 24.91 o -10 3 5 14.38 19.15 19.83 o -8 3 5 736.21 746.29 72.18 o -6 3 5 765.77 712.81 122.22 o -4 3 5 593.28 579.71 56.21 o -2 3 5 38.05 50.88 29.52 o 0 3 5 191.06 193.25 55.89 o 2 3 5 16.90 24.18 19.73 o 4 3 5 44.78 49.21 17.90 o 6 3 5 430.29 399.55 37.37 o 8 3 5 79.33 68.05 29.25 o 10 3 5 26.41 31.22 20.81 o 12 3 5 14.79 -15.60 35.07 o -11 4 5 12.44 32.59 33.48 o -9 4 5 59.77 80.94 32.97 o -7 4 5 183.58 199.75 41.17 o -5 4 5 66.33 107.10 29.08 o -3 4 5 32.99 6.62 28.41 o -1 4 5 0.14 -26.50 17.66 o 1 4 5 444.82 401.89 59.53 o 3 4 5 37.05 37.47 26.69 o 5 4 5 30.58 85.14 29.07 o 7 4 5 15.13 -7.06 19.83 o 9 4 5 9.16 -11.71 18.69 o -8 5 5 4.26 -11.30 28.14 o -6 5 5 5.43 -29.67 24.34 o -4 5 5 17.04 34.73 28.11 o -2 5 5 3.98 28.84 39.61 o 0 5 5 12.19 10.02 38.49 o 2 5 5 38.52 27.16 31.03 o 4 5 5 15.63 53.75 35.80 o 6 5 5 66.09 60.91 36.70 o -16 0 6 23.60 -1.79 57.19 o -14 0 6 35.24 48.39 25.97 o -12 0 6 425.03 395.20 49.12 o -10 0 6 280.64 299.36 40.18 o -8 0 6 3392.29 3690.84 215.52 o -6 0 6 9233.62 10593.66 469.29 o -4 0 6 2932.65 3003.77 135.63 o -2 0 6 6243.72 9264.70 512.18 o 0 0 6 1771.59 1889.50 109.19 o 2 0 6 6307.04 6432.94 478.87 o 4 0 6 2539.60 2361.14 137.28 o 6 0 6 688.21 698.50 39.11 o 8 0 6 300.67 281.82 24.27 o 10 0 6 2989.10 3319.39 266.67 o 12 0 6 342.57 446.52 68.50 o 14 0 6 2.15 -4.35 27.51 o -15 1 6 3.72 -31.31 20.88 o -13 1 6 64.10 46.32 23.53 o -11 1 6 367.96 392.85 66.05 o -9 1 6 26.27 43.39 11.51 o -7 1 6 130.78 127.16 14.05 o -5 1 6 741.36 677.58 28.86 o -3 1 6 2288.88 2067.88 85.00 o -1 1 6 18138.24 20290.70 790.81 o 1 1 6 3487.57 3423.58 121.31 o 3 1 6 2266.17 2441.26 88.79 o 5 1 6 1246.10 1262.26 49.41 o 7 1 6 56.72 47.10 10.16 o 9 1 6 286.37 327.86 28.81 o 11 1 6 387.37 456.28 46.88 o 13 1 6 32.66 53.18 30.91 o -14 2 6 46.19 28.77 25.35 o -12 2 6 103.05 106.01 26.77 o -10 2 6 249.15 268.62 39.88 o -8 2 6 74.14 51.87 16.28 o -6 2 6 118.78 110.85 28.35 o -4 2 6 179.98 177.41 17.51 o -2 2 6 2236.85 1927.84 81.30 o 0 2 6 319.52 324.26 32.99 o 2 2 6 229.88 261.79 17.05 o 4 2 6 939.61 990.97 41.54 o 6 2 6 305.28 320.07 20.69 o 8 2 6 22.01 12.49 12.21 o 10 2 6 23.89 53.93 21.40 o 12 2 6 14.23 32.56 20.36 o 14 2 6 18.46 10.76 25.54 o -13 3 6 17.70 30.60 34.41 o -11 3 6 61.66 77.68 27.82 o -9 3 6 334.54 437.34 56.82 o -7 3 6 320.99 331.62 46.05 o -5 3 6 45.94 75.01 28.52 o -3 3 6 28.34 17.12 16.70 o -1 3 6 8.56 36.82 44.12 o 1 3 6 24.72 10.95 25.80 o 3 3 6 68.67 86.18 15.92 o 5 3 6 153.31 174.85 20.29 o 7 3 6 31.68 8.90 12.06 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