#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210064.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_2210064_Fobs loop_ _publ_author_name 'Bai, Zheng-Chen' 'Zhang, Chen-Xi' 'Liu, Yu' 'Jing, Zuo-Liang' _publ_section_title ; N'-(3-Hydroxybenzylidene)-2-methoxybenzohydrazide ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3940 _journal_page_last o3941 _journal_volume 62 _journal_year 2006 _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 115.815 _cell_angle_gamma 90.000 _cell_length_a 13.2127 _cell_length_b 7.9412 _cell_length_c 14.4446 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file at2083Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60114D in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.50 _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 2 0 0 1567.87 1440.01 26.89 o 3 0 0 1658.72 1469.28 27.53 o 4 0 0 525.18 502.65 9.82 o 5 0 0 846.39 902.10 17.30 o 6 0 0 10.22 12.26 1.08 o 7 0 0 6.46 6.97 1.11 o 8 0 0 82.94 92.28 2.98 o 9 0 0 0.05 0.82 1.17 o 10 0 0 13.09 14.89 1.87 o 11 0 0 67.40 81.25 3.67 o 13 0 0 547.54 576.97 12.70 o 1 1 0 3480.07 3259.60 36.63 o 2 1 0 365.44 347.05 4.03 o 3 1 0 6008.18 5842.84 64.67 o 4 1 0 117.49 134.07 1.83 o 5 1 0 1.96 2.31 0.54 o 6 1 0 97.71 89.60 2.11 o 7 1 0 0.79 1.90 0.71 o 8 1 0 0.04 0.36 0.79 o 9 1 0 0.77 0.14 0.94 o 10 1 0 32.24 33.89 2.11 o 11 1 0 8.62 9.83 2.85 o 12 1 0 5.71 6.49 2.34 o 13 1 0 23.92 30.09 3.04 o 14 1 0 35.08 37.13 3.39 o 0 2 0 648.81 638.87 9.14 o 1 2 0 1.97 2.27 0.36 o 2 2 0 36673.92 31243.72 350.38 o 3 2 0 0.90 3.52 1.73 o 4 2 0 211.32 190.58 2.39 o 5 2 0 36.57 28.35 1.08 o 6 2 0 30.56 27.46 0.88 o 7 2 0 4.75 6.14 1.07 o 8 2 0 12.72 14.64 0.93 o 9 2 0 34.42 30.77 2.23 o 10 2 0 28.99 26.52 1.26 o 11 2 0 264.47 272.66 4.09 o 12 2 0 0.08 -0.31 1.64 o 13 2 0 1.80 0.82 2.85 o 1 3 0 189.37 197.39 2.31 o 2 3 0 207.08 228.12 2.98 o 3 3 0 39.98 42.14 1.02 o 4 3 0 965.73 939.93 10.88 o 5 3 0 1449.02 1441.42 16.45 o 6 3 0 93.60 84.02 1.65 o 7 3 0 0.77 0.83 0.67 o 8 3 0 50.46 51.94 1.42 o 9 3 0 2.68 2.41 1.25 o 10 3 0 31.27 36.12 1.58 o 11 3 0 13.65 15.13 1.42 o 12 3 0 6.80 6.19 1.72 o 13 3 0 2.64 1.52 2.72 o 0 4 0 131.38 132.82 2.59 o 1 4 0 137.78 125.10 1.77 o 2 4 0 12.35 11.77 0.60 o 3 4 0 83.77 73.29 1.49 o 4 4 0 4347.12 4272.29 47.75 o 5 4 0 282.20 269.62 3.71 o 6 4 0 0.81 1.47 0.78 o 7 4 0 40.92 38.66 1.42 o 8 4 0 152.89 147.32 3.63 o 9 4 0 240.70 234.60 3.92 o 10 4 0 0.01 0.27 1.18 o 11 4 0 0.43 0.16 1.30 o 12 4 0 0.57 -0.25 1.75 o 1 5 0 0.04 0.26 0.57 o 2 5 0 54.15 54.20 3.11 o 3 5 0 6.26 6.36 0.80 o 4 5 0 65.13 68.04 1.66 o 5 5 0 18.89 19.37 1.35 o 6 5 0 14.34 14.05 1.08 o 7 5 0 157.31 136.96 2.60 o 8 5 0 4.28 5.79 1.68 o 9 5 0 9.97 13.73 1.64 o 10 5 0 0.59 -0.79 1.34 o 11 5 0 3.11 1.47 1.47 o 12 5 0 0.20 0.13 2.01 o 0 6 0 5.32 7.18 1.65 o 1 6 0 13.06 12.00 1.43 o 2 6 0 0.16 0.13 0.82 o 3 6 0 72.69 73.08 2.12 o 4 6 0 0.34 0.48 0.92 o 5 6 0 0.77 -0.50 0.99 o 6 6 0 238.73 207.29 4.79 o 7 6 0 10.95 11.19 1.24 o 8 6 0 2.21 2.21 1.29 o 9 6 0 0.81 -0.78 1.37 o 10 6 0 35.09 40.94 3.12 o 1 7 0 1.58 2.05 1.14 o 2 7 0 0.32 1.08 1.05 o 3 7 0 2.89 0.96 1.32 o 4 7 0 17.94 17.95 2.75 o 5 7 0 25.95 20.89 1.52 o 6 7 0 3.77 1.69 1.28 o 7 7 0 14.36 14.18 1.57 o 8 7 0 14.76 9.77 1.55 o 9 7 0 57.94 49.74 2.21 o 0 8 0 5.49 9.00 2.06 o 1 8 0 13.01 12.88 1.39 o 2 8 0 1.35 1.33 1.25 o 3 8 0 19.94 19.02 1.53 o 4 8 0 14.20 12.92 1.51 o 5 8 0 1.96 2.87 1.47 o 6 8 0 2.40 3.99 1.50 o 7 8 0 1.97 1.91 1.71 o 1 9 0 0.17 -0.67 1.42 o 2 9 0 6.91 5.15 1.66 o 3 9 0 28.10 30.13 2.93 o 4 9 0 21.27 20.57 2.35 o -14 1 1 18.57 18.99 2.21 o -13 1 1 112.12 123.38 5.77 o -11 1 1 438.18 473.78 5.89 o -10 1 1 66.64 67.50 1.62 o -9 1 1 199.68 201.70 2.82 o -8 1 1 27.25 28.85 1.23 o -7 1 1 433.92 437.66 5.13 o -6 1 1 819.59 800.80 8.92 o -5 1 1 807.35 759.80 8.41 o -4 1 1 336.33 334.64 3.82 o -3 1 1 7675.93 7221.19 68.76 o -2 1 1 408.88 413.60 4.57 o -1 1 1 88.47 97.69 1.09 o 0 1 1 3794.43 3451.98 58.53 o 1 1 1 6489.68 6153.34 58.67 o 2 1 1 4512.40 4229.19 35.95 o 3 1 1 1054.68 1022.34 11.58 o 4 1 1 313.84 340.73 4.15 o 5 1 1 5.12 4.11 0.52 o 6 1 1 134.43 142.96 4.21 o 7 1 1 5.08 5.22 0.85 o 8 1 1 3.26 3.05 0.89 o 9 1 1 40.48 40.70 2.22 o 10 1 1 40.22 45.11 1.51 o 11 1 1 2.35 3.01 1.20 o 12 1 1 5.17 5.58 1.37 o -14 2 1 7.79 10.00 2.03 o -13 2 1 24.12 19.66 1.98 o -12 2 1 22.25 22.90 2.95 o -11 2 1 184.85 173.51 8.16 o 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1 3 1 54.74 63.10 0.86 o 2 3 1 1049.49 1115.81 12.76 o 3 3 1 1495.00 1516.17 17.22 o 4 3 1 1124.79 1099.62 12.67 o 5 3 1 775.98 762.94 7.64 o 6 3 1 23.82 26.28 1.19 o 7 3 1 98.42 101.12 1.99 o 8 3 1 1.09 -0.08 0.82 o 9 3 1 12.07 11.98 1.17 o 10 3 1 0.20 0.26 1.10 o 11 3 1 4.10 4.08 1.27 o 12 3 1 10.84 14.10 2.02 o -13 4 1 1.49 1.27 3.23 o -12 4 1 8.53 6.68 2.66 o -11 4 1 11.44 8.23 1.72 o -10 4 1 12.32 10.16 1.28 o -9 4 1 281.35 279.88 5.89 o -8 4 1 58.37 60.96 2.05 o -7 4 1 119.21 117.09 2.18 o -6 4 1 12.99 11.13 1.26 o -5 4 1 127.75 129.10 2.19 o -4 4 1 718.07 721.31 12.89 o -3 4 1 28.31 28.16 1.69 o -2 4 1 255.63 249.69 3.34 o -1 4 1 41.75 43.50 1.45 o 0 4 1 200.33 192.94 2.59 o 1 4 1 753.44 719.28 6.59 o 2 4 1 918.85 940.16 10.96 o 3 4 1 527.42 540.12 8.12 o 4 4 1 3515.72 3434.02 38.52 o 5 4 1 40.50 41.20 2.20 o 6 4 1 14.12 14.06 0.95 o 7 4 1 163.39 165.00 2.78 o 8 4 1 8.96 8.31 1.11 o 9 4 1 28.42 27.33 1.43 o 10 4 1 37.54 37.77 2.04 o 11 4 1 0.30 0.12 1.38 o 12 4 1 0.22 0.89 2.72 o -12 5 1 0.13 -1.68 3.14 o -11 5 1 0.00 1.01 1.79 o -10 5 1 0.69 0.23 1.20 o -9 5 1 1.14 1.44 1.16 o -8 5 1 173.53 167.70 3.76 o -7 5 1 1048.20 973.07 13.70 o -6 5 1 238.59 233.16 4.42 o -5 5 1 48.87 45.93 3.38 o -4 5 1 11.13 12.43 0.89 o -3 5 1 58.43 54.19 3.43 o -2 5 1 5.36 4.26 0.68 o -1 5 1 59.60 55.19 1.27 o 0 5 1 330.23 360.47 3.62 o 1 5 1 4.51 4.35 0.65 o 2 5 1 1.12 0.39 0.69 o 3 5 1 1.97 2.01 0.72 o 4 5 1 22.12 23.27 1.69 o 5 5 1 135.19 130.18 2.42 o 6 5 1 328.68 309.87 4.42 o 7 5 1 319.07 310.80 4.50 o 8 5 1 3.19 2.02 1.14 o 9 5 1 2.20 2.11 1.27 o 10 5 1 2.87 3.94 1.42 o 11 5 1 0.27 1.21 1.46 o -11 6 1 0.09 -1.92 1.96 o -10 6 1 30.81 28.58 1.72 o -9 6 1 0.00 0.12 1.34 o -8 6 1 14.94 13.73 1.32 o -7 6 1 293.74 296.64 4.63 o -6 6 1 206.14 195.92 3.27 o -5 6 1 197.49 197.54 3.27 o -4 6 1 105.43 102.36 5.68 o -3 6 1 6.68 5.15 0.91 o -2 6 1 26.17 28.85 1.20 o -1 6 1 30.56 29.44 0.94 o 0 6 1 162.68 166.09 2.48 o 1 6 1 20.75 18.58 1.79 o 2 6 1 97.12 93.24 2.05 o 3 6 1 69.89 73.87 1.87 o 4 6 1 23.52 21.54 1.26 o 5 6 1 87.01 94.64 2.22 o 6 6 1 617.00 584.73 15.66 o 7 6 1 23.51 17.79 1.43 o 8 6 1 34.86 29.58 1.67 o 9 6 1 30.26 25.81 1.69 o 10 6 1 0.19 -0.60 1.53 o -9 7 1 27.02 21.17 1.75 o -8 7 1 11.56 8.86 1.49 o -7 7 1 29.43 24.96 1.63 o -6 7 1 125.35 116.37 2.68 o -5 7 1 249.88 256.87 4.89 o -4 7 1 2.83 3.46 1.17 o -3 7 1 19.82 21.65 1.39 o -2 7 1 281.90 295.64 4.40 o -1 7 1 3.85 3.42 1.01 o 0 7 1 6.00 7.11 0.97 o 1 7 1 4.42 4.63 1.04 o 2 7 1 19.69 24.55 1.89 o 3 7 1 3.79 2.98 1.08 o 4 7 1 0.75 0.49 1.12 o 5 7 1 15.04 17.26 1.44 o 6 7 1 1.00 -0.15 1.28 o 7 7 1 71.45 72.62 2.27 o 8 7 1 98.35 103.03 4.12 o 9 7 1 41.76 44.84 2.75 o -7 8 1 5.31 6.76 1.40 o -6 8 1 0.07 -0.11 1.16 o -5 8 1 70.80 71.66 4.31 o -4 8 1 0.01 0.55 1.71 o -3 8 1 57.22 63.88 2.13 o -2 8 1 99.12 99.50 2.52 o -1 8 1 7.44 4.92 1.25 o 0 8 1 3.82 2.97 1.19 o 1 8 1 5.45 4.21 1.28 o 2 8 1 3.10 2.84 1.34 o 3 8 1 1.23 0.31 1.29 o 4 8 1 31.09 31.51 3.02 o 5 8 1 8.90 5.37 1.65 o 6 8 1 1.54 0.69 1.50 o 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-12 1 2 287.15 298.80 5.32 o -11 1 2 255.82 253.66 9.39 o -10 1 2 31.83 38.48 1.03 o -9 1 2 1.39 0.18 0.61 o -8 1 2 120.54 122.62 1.86 o -7 1 2 5.67 7.53 0.54 o -6 1 2 46.47 49.34 1.05 o -5 1 2 170.07 158.54 1.74 o -4 1 2 1356.80 1305.89 12.30 o -3 1 2 122.79 117.04 1.17 o -2 1 2 1428.95 1340.46 11.49 o -1 1 2 5587.81 5077.01 43.41 o 0 1 2 133.31 121.77 1.09 o 1 1 2 7702.12 7233.01 61.47 o 2 1 2 3172.74 2970.00 25.29 o 3 1 2 341.94 313.55 2.91 o 4 1 2 130.06 138.13 1.50 o 5 1 2 216.10 219.53 2.97 o 6 1 2 185.89 186.59 2.71 o 7 1 2 26.63 29.51 1.30 o 8 1 2 0.06 0.06 0.77 o 9 1 2 7.58 7.50 1.01 o 10 1 2 2.55 4.37 1.10 o 11 1 2 0.76 1.00 1.47 o 12 1 2 3.49 1.97 1.78 o 13 1 2 3.17 4.09 3.14 o -14 2 2 0.39 1.92 1.83 o -13 2 2 37.40 37.84 2.28 o -12 2 2 14.86 15.65 2.26 o -11 2 2 171.34 184.47 3.98 o -10 2 2 54.03 56.01 1.53 o -9 2 2 180.26 184.56 2.38 o -8 2 2 108.22 104.56 1.56 o -7 2 2 104.04 99.19 1.42 o -6 2 2 12.68 15.26 0.55 o -5 2 2 234.02 249.56 2.69 o -4 2 2 21.17 25.68 1.35 o -3 2 2 52.69 46.91 0.70 o -2 2 2 2707.72 2623.38 22.33 o -1 2 2 21.94 18.70 0.39 o 0 2 2 6.58 6.63 0.26 o 1 2 2 507.73 470.82 3.90 o 2 2 2 2052.00 1966.04 18.92 o 3 2 2 1119.44 1155.85 10.05 o 4 2 2 2607.11 2727.75 26.22 o 5 2 2 325.27 348.89 4.42 o 6 2 2 0.37 0.56 0.64 o 7 2 2 174.99 181.05 2.79 o 8 2 2 162.39 167.64 2.76 o 9 2 2 87.85 103.28 2.25 o 10 2 2 17.09 16.94 1.29 o 11 2 2 7.56 5.37 1.54 o 12 2 2 5.14 2.41 1.82 o -14 3 2 0.05 -0.94 1.86 o -13 3 2 2.80 -0.36 1.73 o -12 3 2 14.26 15.72 3.53 o -11 3 2 55.20 56.18 2.17 o -10 3 2 592.38 632.48 16.54 o -9 3 2 554.56 546.87 6.83 o -8 3 2 51.57 53.02 1.40 o -7 3 2 4.67 6.08 0.75 o -6 3 2 496.32 489.59 5.05 o -5 3 2 2.48 3.87 0.41 o -4 3 2 125.80 123.27 2.40 o -3 3 2 1178.71 1153.88 10.02 o -2 3 2 0.69 0.23 0.26 o -1 3 2 245.53 226.61 2.20 o 0 3 2 161.82 153.25 1.49 o 1 3 2 166.41 168.72 1.62 o 2 3 2 678.94 704.16 6.27 o 3 3 2 2420.81 2446.19 23.60 o 4 3 2 446.05 420.12 5.26 o 5 3 2 293.63 322.42 4.24 o 6 3 2 5.86 5.24 1.06 o 7 3 2 16.20 14.94 1.09 o 8 3 2 6.35 5.37 1.00 o 9 3 2 2.16 1.72 1.11 o 10 3 2 0.11 -0.36 1.19 o 11 3 2 22.73 21.29 2.00 o 12 3 2 1.45 0.34 1.89 o -13 4 2 1.60 1.31 1.80 o -12 4 2 4.66 1.10 1.64 o -11 4 2 1.74 0.15 1.54 o -10 4 2 28.41 27.81 1.41 o -9 4 2 62.27 63.36 1.71 o -8 4 2 77.87 82.23 1.95 o -7 4 2 106.61 92.69 1.99 o -6 4 2 179.34 169.13 2.63 o -5 4 2 4.16 5.65 0.70 o -4 4 2 270.38 267.09 3.63 o -3 4 2 98.85 96.94 1.22 o -2 4 2 180.38 171.07 1.82 o -1 4 2 10.81 10.39 0.44 o 0 4 2 139.90 137.61 1.45 o 1 4 2 565.27 594.08 6.66 o 2 4 2 620.01 688.14 8.25 o 3 4 2 121.82 130.04 4.83 o 4 4 2 360.93 364.89 4.79 o 5 4 2 2.15 0.98 0.76 o 6 4 2 69.53 75.96 4.48 o 7 4 2 3.68 3.59 1.00 o 8 4 2 34.52 30.56 1.81 o 9 4 2 6.86 7.44 1.23 o 10 4 2 26.54 22.41 1.63 o 11 4 2 0.50 -0.86 1.67 o -12 5 2 0.28 -0.45 1.78 o -11 5 2 0.70 -0.23 1.31 o -10 5 2 14.31 15.02 1.68 o -9 5 2 20.01 24.01 1.39 o -8 5 2 612.24 613.06 7.73 o -7 5 2 446.12 463.23 6.03 o -6 5 2 60.50 58.45 2.73 o -5 5 2 56.28 61.29 2.26 o -4 5 2 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