#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/41/2224125.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_2224125_Fobs loop_ _publ_author_name 'Shang, Yan-Fang' 'Wang, Qing-Ming' 'Zhu, Miao-Li' 'Zhang, Yue-Hua' _publ_section_title ; 2-(Hydrazonomethyl)phenol ; _journal_coeditor_code BT5112 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3023 _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 102.525 _cell_angle_gamma 90.000 _cell_length_a 14.1010 _cell_length_b 6.0062 _cell_length_c 8.1979 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.8380 _[local]_cod_data_source_file bt5112Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' WQM-SYF in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 126.20 _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 2049.67 2050.20 25.89 o 3 0 0 36.47 32.94 0.56 o 4 0 0 869.19 896.24 10.94 o 5 0 0 50.46 46.61 0.79 o 6 0 0 922.32 1023.74 12.51 o 7 0 0 120.70 149.33 2.13 o 8 0 0 484.58 535.14 6.95 o 9 0 0 5.10 5.05 0.21 o 10 0 0 0.28 0.50 0.14 o 11 0 0 4.28 4.25 0.23 o 12 0 0 82.83 83.16 1.12 o 13 0 0 158.35 149.10 1.75 o 14 0 0 0.00 0.32 0.16 o 15 0 0 8.66 8.77 0.59 o 16 0 0 0.58 0.11 0.25 o 1 1 0 4.02 4.51 0.20 o 2 1 0 430.30 414.95 3.04 o 3 1 0 241.28 234.13 1.78 o 4 1 0 148.99 154.72 1.31 o 5 1 0 164.53 157.61 1.10 o 6 1 0 557.71 581.34 3.71 o 7 1 0 292.13 295.22 1.99 o 8 1 0 203.30 228.16 1.61 o 9 1 0 104.67 106.85 0.88 o 10 1 0 10.83 11.98 0.24 o 11 1 0 36.26 36.85 0.46 o 12 1 0 90.73 89.87 0.87 o 13 1 0 115.73 103.37 1.17 o 14 1 0 12.99 12.89 0.49 o 15 1 0 17.71 14.30 0.53 o 16 1 0 8.35 10.73 0.47 o 0 2 0 3346.67 3258.71 30.36 o 1 2 0 685.89 686.92 4.32 o 2 2 0 400.34 396.45 2.56 o 3 2 0 49.19 47.07 0.61 o 4 2 0 588.52 621.69 4.91 o 5 2 0 262.88 281.08 1.89 o 6 2 0 122.57 134.73 1.00 o 7 2 0 1.84 0.74 0.07 o 8 2 0 61.56 57.12 0.66 o 9 2 0 15.57 12.82 0.36 o 10 2 0 12.64 10.97 0.29 o 11 2 0 102.87 105.16 1.20 o 12 2 0 122.12 126.13 1.65 o 13 2 0 38.77 40.37 0.83 o 14 2 0 2.20 2.76 0.23 o 15 2 0 0.53 0.32 0.20 o 1 3 0 66.35 75.64 0.77 o 2 3 0 430.62 463.04 3.52 o 3 3 0 0.37 0.91 0.07 o 4 3 0 315.20 348.50 2.34 o 5 3 0 60.56 63.90 0.72 o 6 3 0 56.64 62.32 0.72 o 7 3 0 15.54 12.97 0.30 o 8 3 0 280.23 280.42 2.99 o 9 3 0 247.36 243.59 2.22 o 10 3 0 28.85 29.05 0.51 o 11 3 0 62.36 63.85 1.89 o 12 3 0 0.84 1.06 0.23 o 13 3 0 5.79 5.12 0.35 o 14 3 0 9.09 9.24 0.45 o 0 4 0 0.52 1.15 0.18 o 1 4 0 40.73 40.11 0.56 o 2 4 0 0.71 0.34 0.11 o 3 4 0 59.27 64.09 0.77 o 4 4 0 108.00 116.58 1.17 o 5 4 0 5.84 6.00 0.24 o 6 4 0 0.02 0.14 0.11 o 7 4 0 114.58 114.22 1.20 o 8 4 0 17.85 18.10 0.41 o 9 4 0 18.90 18.84 0.43 o 10 4 0 165.60 166.33 2.10 o 11 4 0 43.12 44.07 0.92 o 12 4 0 0.71 1.15 0.24 o 13 4 0 6.11 6.84 0.42 o 1 5 0 7.58 7.60 0.60 o 2 5 0 96.10 99.14 1.11 o 3 5 0 0.05 0.04 0.14 o 4 5 0 187.87 201.90 1.88 o 5 5 0 7.08 8.00 0.31 o 6 5 0 0.01 0.20 0.28 o 7 5 0 20.67 20.25 0.46 o 8 5 0 15.33 14.44 0.52 o 9 5 0 25.75 27.45 0.72 o 10 5 0 7.56 7.41 0.43 o 11 5 0 22.69 24.25 0.73 o 0 6 0 2.36 2.19 0.37 o 1 6 0 1.30 1.39 0.23 o 2 6 0 107.58 105.39 1.24 o 3 6 0 11.09 10.96 0.38 o 4 6 0 146.69 141.44 1.75 o 5 6 0 0.20 0.12 0.15 o 6 6 0 8.27 8.46 0.35 o 7 6 0 0.23 0.39 0.21 o 8 6 0 7.51 7.52 0.43 o 1 7 0 5.00 5.49 0.39 o 2 7 0 19.61 24.21 0.71 o 3 7 0 6.86 7.55 0.90 o -16 1 1 0.86 1.25 0.24 o -15 1 1 3.48 2.24 0.31 o -14 1 1 16.60 17.65 0.56 o -13 1 1 3.77 3.78 0.29 o -12 1 1 8.65 9.69 0.26 o -11 1 1 2.56 2.88 0.15 o -10 1 1 3.33 3.31 0.12 o -9 1 1 186.31 203.89 1.33 o -8 1 1 249.21 260.12 1.61 o -7 1 1 15.08 17.69 0.23 o -6 1 1 160.80 154.50 0.99 o -5 1 1 2.43 3.29 0.16 o -4 1 1 9.27 9.56 0.14 o -3 1 1 61.53 47.57 0.42 o -2 1 1 1983.65 1988.12 17.27 o -1 1 1 2930.98 2881.88 22.37 o 0 1 1 693.53 685.65 4.90 o 1 1 1 1254.21 1222.93 15.87 o 2 1 1 147.34 134.07 0.84 o 3 1 1 1020.35 968.41 6.94 o 4 1 1 0.58 1.96 0.11 o 5 1 1 416.28 408.54 3.07 o 6 1 1 576.11 602.89 5.50 o 7 1 1 28.50 35.87 0.48 o 8 1 1 66.21 72.74 0.65 o 9 1 1 31.95 32.26 0.40 o 10 1 1 33.75 29.98 0.48 o 11 1 1 4.29 4.15 0.18 o 12 1 1 16.06 19.60 0.43 o 13 1 1 0.77 0.54 0.16 o 14 1 1 17.34 16.69 0.43 o 15 1 1 0.28 0.17 0.37 o -16 2 1 0.02 -0.03 0.19 o -15 2 1 6.66 6.11 0.39 o -14 2 1 14.41 14.41 0.54 o -13 2 1 189.87 193.56 1.89 o -12 2 1 6.29 7.00 0.41 o -11 2 1 41.91 41.76 0.64 o -10 2 1 7.00 6.58 0.25 o -9 2 1 85.51 79.59 0.71 o -8 2 1 13.36 13.74 0.23 o -7 2 1 29.15 28.48 0.33 o -6 2 1 6.76 8.55 0.16 o -5 2 1 5.50 7.01 0.14 o -4 2 1 26.24 21.08 0.28 o -3 2 1 1059.46 992.08 10.49 o -2 2 1 1271.10 1173.10 10.96 o -1 2 1 62.20 44.30 0.58 o 0 2 1 230.67 226.79 2.42 o 1 2 1 0.25 0.11 0.06 o 2 2 1 216.66 184.74 1.50 o 3 2 1 252.61 270.43 2.55 o 4 2 1 462.15 528.10 3.94 o 5 2 1 13.31 12.51 0.26 o 6 2 1 0.07 -0.08 0.06 o 7 2 1 49.31 48.80 0.60 o 8 2 1 64.31 66.85 0.77 o 9 2 1 41.84 44.11 0.61 o 10 2 1 373.20 370.14 3.01 o 11 2 1 17.16 17.57 0.41 o 12 2 1 119.63 115.93 1.25 o 13 2 1 0.23 0.13 0.17 o 14 2 1 0.09 1.20 1.22 o 15 2 1 0.24 0.43 0.25 o -15 3 1 0.14 0.00 0.20 o -14 3 1 1.53 1.50 0.27 o -13 3 1 93.43 101.11 1.25 o -12 3 1 0.61 0.63 0.17 o -11 3 1 18.38 17.93 0.54 o -10 3 1 4.68 4.10 0.29 o -9 3 1 561.03 542.22 5.24 o -8 3 1 17.02 14.82 0.54 o -7 3 1 128.93 130.62 1.62 o -6 3 1 67.21 65.87 0.61 o -5 3 1 341.61 332.22 2.80 o -4 3 1 34.82 26.46 0.40 o -3 3 1 198.82 218.05 1.70 o -2 3 1 21.70 23.71 1.23 o -1 3 1 472.02 516.24 3.35 o 0 3 1 554.24 586.34 3.78 o 1 3 1 14.31 13.70 0.28 o 2 3 1 64.77 65.40 0.78 o 3 3 1 191.63 180.59 1.56 o 4 3 1 591.50 621.36 5.62 o 5 3 1 21.48 20.98 0.43 o 6 3 1 221.57 215.55 1.86 o 7 3 1 2.94 3.84 0.19 o 8 3 1 216.38 213.07 1.90 o 9 3 1 1.85 1.87 0.16 o 10 3 1 1.08 1.11 0.15 o 11 3 1 3.78 3.08 0.21 o 12 3 1 1.29 1.32 0.22 o 13 3 1 15.93 17.17 0.57 o 14 3 1 0.24 0.22 0.31 o -13 4 1 6.31 7.71 0.45 o -12 4 1 1.65 2.05 0.28 o -11 4 1 7.64 6.38 0.39 o -10 4 1 1.11 0.40 0.20 o -9 4 1 41.99 40.88 0.82 o -8 4 1 0.08 0.15 0.15 o -7 4 1 7.75 8.06 0.32 o -6 4 1 2.09 2.72 0.17 o -5 4 1 0.68 0.56 0.12 o -4 4 1 15.20 16.78 0.35 o -3 4 1 0.52 0.72 0.10 o -2 4 1 46.92 50.66 0.57 o -1 4 1 10.45 12.31 0.37 o 0 4 1 82.34 87.36 0.93 o 1 4 1 10.81 8.29 0.29 o 2 4 1 42.16 33.70 0.52 o 3 4 1 56.91 51.62 0.82 o 4 4 1 131.78 121.03 1.22 o 5 4 1 5.04 4.38 0.24 o 6 4 1 117.70 107.75 1.15 o 7 4 1 1.70 2.62 0.26 o 8 4 1 185.56 189.83 1.80 o 9 4 1 22.26 22.28 0.48 o 10 4 1 17.41 17.72 0.44 o 11 4 1 0.74 0.89 0.21 o 12 4 1 11.29 11.24 0.50 o 13 4 1 0.23 -0.16 0.19 o -12 5 1 15.29 16.08 0.62 o -11 5 1 1.14 1.61 0.50 o -10 5 1 2.81 2.45 0.29 o -9 5 1 9.47 9.92 0.45 o -8 5 1 18.69 20.11 0.83 o -7 5 1 19.53 18.96 0.57 o -6 5 1 3.00 3.62 0.22 o -5 5 1 316.65 297.32 2.56 o -4 5 1 212.82 206.46 1.90 o -3 5 1 8.15 7.04 0.28 o -2 5 1 0.99 0.66 0.21 o -1 5 1 43.09 43.58 0.65 o 0 5 1 7.55 5.94 0.34 o 1 5 1 146.84 137.72 1.83 o 2 5 1 207.81 203.26 1.89 o 3 5 1 146.84 146.43 1.48 o 4 5 1 66.26 62.33 0.85 o 5 5 1 1.14 1.11 0.23 o 6 5 1 3.83 3.67 0.23 o 7 5 1 16.72 18.62 0.45 o 8 5 1 5.10 3.03 0.24 o 9 5 1 13.59 14.52 0.42 o 10 5 1 5.06 3.53 0.34 o 11 5 1 5.91 4.25 0.36 o -9 6 1 15.06 16.18 0.62 o -8 6 1 3.45 3.15 0.33 o -7 6 1 7.01 6.68 0.57 o -6 6 1 18.29 19.99 0.68 o -5 6 1 1.04 0.69 0.19 o -4 6 1 9.48 8.84 0.36 o -3 6 1 25.44 29.82 0.59 o -2 6 1 28.16 30.67 0.60 o -1 6 1 12.82 14.18 0.50 o 0 6 1 27.08 27.48 0.69 o 1 6 1 3.43 3.83 0.31 o 2 6 1 4.01 4.91 0.33 o 3 6 1 3.95 4.47 0.27 o 4 6 1 50.72 50.41 0.89 o 5 6 1 32.02 32.04 0.64 o 6 6 1 3.72 3.34 0.26 o 7 6 1 0.73 0.29 0.16 o 8 6 1 29.25 30.37 0.64 o -3 7 1 15.36 13.91 0.56 o -2 7 1 1.33 1.19 0.25 o -1 7 1 0.43 0.50 0.23 o 0 7 1 9.87 9.68 0.92 o 1 7 1 38.02 42.13 1.01 o 2 7 1 2.20 3.85 0.35 o -16 0 2 102.22 101.23 2.13 o -15 0 2 33.93 34.07 1.08 o -14 0 2 46.64 45.97 1.22 o -13 0 2 26.21 25.78 0.85 o -12 0 2 9.41 8.57 0.49 o -11 0 2 41.25 41.28 1.03 o -10 0 2 322.30 343.75 4.85 o -9 0 2 1346.56 1428.27 14.26 o -8 0 2 20.54 25.71 0.41 o -7 0 2 30.29 37.99 0.50 o -6 0 2 5.76 8.95 0.19 o -5 0 2 528.19 538.54 4.83 o -4 0 2 756.79 788.60 7.12 o -3 0 2 15925.57 16086.62 414.79 o -2 0 2 249.89 244.79 2.24 o -1 0 2 5698.24 5654.60 160.84 o 0 0 2 230.18 194.00 1.81 o 1 0 2 502.01 512.61 9.61 o 2 0 2 158.99 134.02 1.66 o 3 0 2 75.49 61.10 0.57 o 4 0 2 1.79 1.88 0.16 o 5 0 2 15.82 21.48 0.53 o 6 0 2 233.72 202.15 2.03 o 7 0 2 58.47 62.07 0.82 o 8 0 2 119.13 106.78 1.27 o 9 0 2 13.56 12.64 0.46 o 10 0 2 3.28 3.50 0.24 o 11 0 2 51.92 47.60 0.81 o 12 0 2 0.02 0.44 0.22 o 13 0 2 2.61 2.43 0.32 o 14 0 2 3.68 4.38 0.42 o 15 0 2 3.23 3.36 0.41 o -16 1 2 0.77 0.51 0.21 o -15 1 2 0.43 -0.10 0.27 o -14 1 2 1.78 1.33 0.19 o -13 1 2 2.11 1.94 0.21 o -12 1 2 3.02 3.40 0.24 o -11 1 2 9.68 9.46 0.66 o -10 1 2 27.99 26.23 0.42 o -9 1 2 8.99 9.51 0.24 o -8 1 2 40.34 42.40 0.41 o -7 1 2 0.18 0.48 0.07 o -6 1 2 21.44 22.71 0.35 o -5 1 2 12.55 13.05 0.22 o -4 1 2 36.15 38.48 0.42 o -3 1 2 4177.19 4209.55 27.44 o -2 1 2 54.58 54.08 0.49 o -1 1 2 7387.41 7405.48 46.03 o 0 1 2 623.45 580.39 3.64 o 1 1 2 633.50 589.62 4.96 o 2 1 2 309.80 300.93 1.77 o 3 1 2 9.95 13.99 0.19 o 4 1 2 51.11 48.32 0.64 o 5 1 2 446.65 491.81 3.69 o 6 1 2 105.35 110.18 1.03 o 7 1 2 99.51 104.69 1.02 o 8 1 2 0.99 0.85 0.12 o 9 1 2 303.29 296.53 2.45 o 10 1 2 315.25 293.01 2.46 o 11 1 2 183.26 181.67 1.70 o 12 1 2 172.56 164.14 1.61 o 13 1 2 12.12 15.15 0.73 o 14 1 2 6.59 7.35 0.37 o 15 1 2 0.19 0.60 0.29 o -16 2 2 8.15 7.64 0.46 o -15 2 2 30.69 33.16 0.85 o -14 2 2 51.06 52.46 1.05 o -13 2 2 33.22 35.59 0.87 o -12 2 2 11.39 11.71 0.45 o -11 2 2 67.64 73.51 0.77 o -10 2 2 210.82 207.42 1.60 o -9 2 2 105.79 105.89 0.93 o -8 2 2 7.73 9.33 0.22 o -7 2 2 45.58 49.79 0.43 o -6 2 2 55.04 46.99 0.41 o -5 2 2 14.19 22.95 0.25 o -4 2 2 669.66 653.10 3.86 o -3 2 2 868.17 887.01 5.00 o -2 2 2 28.76 34.38 0.31 o -1 2 2 85.32 72.37 0.54 o 0 2 2 355.14 320.07 2.22 o 1 2 2 380.61 351.37 1.89 o 2 2 2 168.86 149.73 1.12 o 3 2 2 846.41 963.78 6.08 o 4 2 2 196.13 223.95 1.84 o 5 2 2 155.00 172.80 1.50 o 6 2 2 3.11 4.00 0.18 o 7 2 2 10.74 10.21 0.27 o 8 2 2 78.09 73.61 0.85 o 9 2 2 28.58 28.39 0.50 o 10 2 2 21.02 25.42 0.49 o 11 2 2 11.56 13.32 0.37 o 12 2 2 26.77 21.62 0.48 o 13 2 2 1.25 1.06 0.17 o 14 2 2 0.09 -0.19 0.16 o -15 3 2 4.10 4.23 0.37 o -14 3 2 42.04 43.65 1.22 o -13 3 2 28.19 28.43 1.67 o -12 3 2 153.95 159.77 1.90 o -11 3 2 137.23 138.32 1.46 o -10 3 2 54.49 54.80 0.77 o -9 3 2 42.57 45.39 0.67 o -8 3 2 63.75 62.33 0.66 o -7 3 2 169.91 174.04 1.18 o -6 3 2 0.04 0.52 0.15 o -5 3 2 155.34 177.96 1.18 o -4 3 2 0.61 0.51 0.07 o -3 3 2 4.76 2.85 0.14 o -2 3 2 33.57 40.88 0.39 o -1 3 2 391.89 391.35 2.34 o 0 3 2 9.99 11.87 0.18 o 1 3 2 146.41 154.49 1.50 o 2 3 2 59.14 62.26 0.61 o 3 3 2 45.20 41.40 0.91 o 4 3 2 51.39 56.85 0.78 o 5 3 2 160.61 155.48 1.44 o 6 3 2 55.14 52.90 0.69 o 7 3 2 18.65 16.94 0.37 o 8 3 2 45.25 42.66 0.64 o 9 3 2 50.20 47.07 0.69 o 10 3 2 24.83 24.52 0.50 o 11 3 2 0.38 0.61 0.20 o 12 3 2 1.40 1.44 0.19 o 13 3 2 3.40 2.75 0.28 o -13 4 2 11.87 11.59 0.42 o -12 4 2 22.76 23.81 0.65 o -11 4 2 0.99 1.08 0.19 o -10 4 2 10.37 9.91 0.35 o -9 4 2 11.73 12.32 0.45 o -8 4 2 15.95 16.17 0.40 o -7 4 2 2.24 3.02 0.25 o -6 4 2 51.27 51.04 0.66 o -5 4 2 40.30 41.17 0.49 o -4 4 2 6.75 5.18 0.18 o -3 4 2 0.01 -0.01 0.08 o -2 4 2 28.44 27.73 0.42 o -1 4 2 18.03 16.78 0.26 o 0 4 2 6.98 9.79 0.20 o 1 4 2 617.24 648.99 6.59 o 2 4 2 0.53 1.56 0.16 o 3 4 2 111.74 103.93 1.22 o 4 4 2 71.50 68.57 0.85 o 5 4 2 4.76 5.08 0.25 o 6 4 2 67.60 66.05 1.48 o 7 4 2 294.11 284.41 2.48 o 8 4 2 155.57 152.14 1.55 o 9 4 2 15.94 12.22 0.37 o 10 4 2 3.34 2.98 0.22 o 11 4 2 0.65 0.74 0.19 o 12 4 2 0.02 -0.23 0.15 o -12 5 2 51.33 58.27 0.96 o -11 5 2 39.61 43.16 0.79 o -10 5 2 0.62 0.40 0.17 o -9 5 2 0.07 0.15 0.15 o -8 5 2 0.24 0.54 0.29 o -7 5 2 3.64 4.05 0.29 o -6 5 2 9.27 7.97 0.46 o -5 5 2 0.97 2.37 0.19 o -4 5 2 3.63 3.24 0.21 o -3 5 2 0.14 0.03 0.15 o -2 5 2 12.19 11.48 0.29 o -1 5 2 29.92 29.91 0.53 o 0 5 2 3.04 3.76 0.28 o 1 5 2 292.80 292.23 3.44 o 2 5 2 26.81 29.73 0.67 o 3 5 2 14.29 12.87 0.38 o 4 5 2 59.35 58.69 0.85 o 5 5 2 0.31 0.17 0.18 o 6 5 2 4.04 3.75 0.23 o 7 5 2 14.15 14.92 0.42 o 8 5 2 0.06 0.06 0.13 o 9 5 2 0.32 0.67 0.17 o 10 5 2 7.52 8.18 0.35 o -9 6 2 0.08 0.07 0.16 o -8 6 2 0.70 0.14 0.17 o -7 6 2 70.50 64.21 0.97 o -6 6 2 9.46 9.69 0.38 o -5 6 2 199.93 203.11 3.99 o -4 6 2 2.84 1.98 0.24 o -3 6 2 18.05 17.74 0.46 o -2 6 2 2.60 2.35 0.21 o -1 6 2 0.12 0.08 0.17 o 0 6 2 14.08 13.77 0.49 o 1 6 2 5.92 5.63 0.36 o 2 6 2 5.47 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