#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213661.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_2213661_Fobs loop_ _publ_author_name 'Zhou, Qing-Li' 'Zhang, Zhen-Heng' 'Jing, Zuo-Liang' _publ_section_title ; Acrylamide ; _journal_coeditor_code AT2300 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3039 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.369 _cell_angle_gamma 90.000 _cell_length_a 8.2062 _cell_length_b 5.7480 _cell_length_c 9.0527 _exptl_crystal_F_000 152.00 _reflns_d_resolution_high 0.7608 _[local]_cod_data_source_file at2300Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R70504H in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 63.09 _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+1/2, -z+1/2' '-x, -y, -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 1642.01 1448.66 32.21 o 4 0 0 784.72 848.47 30.72 o 6 0 0 26.98 28.12 1.52 o 8 0 0 19.45 17.73 1.49 o 10 0 0 0.21 0.61 0.56 o 1 1 0 36.63 36.16 0.67 o 2 1 0 423.38 402.22 3.17 o 3 1 0 28.18 26.53 0.92 o 4 1 0 5.87 7.83 0.90 o 5 1 0 42.75 39.36 1.08 o 6 1 0 39.18 40.00 1.13 o 7 1 0 25.99 24.56 1.30 o 8 1 0 55.17 55.91 2.28 o 9 1 0 17.85 16.68 1.15 o 0 2 0 588.01 596.98 5.72 o 1 2 0 733.78 691.03 7.30 o 2 2 0 421.90 425.11 5.62 o 3 2 0 202.97 193.72 1.68 o 4 2 0 4.60 4.16 0.36 o 5 2 0 69.82 66.56 1.44 o 6 2 0 199.54 200.84 3.44 o 7 2 0 0.69 1.38 0.95 o 8 2 0 0.04 0.77 0.47 o 9 2 0 1.21 1.48 0.45 o 1 3 0 2.71 3.01 0.20 o 2 3 0 129.88 142.75 1.27 o 3 3 0 70.82 70.90 1.09 o 4 3 0 0.01 0.34 0.16 o 5 3 0 0.05 0.28 0.17 o 6 3 0 5.89 5.52 0.39 o 7 3 0 0.07 0.65 0.25 o 8 3 0 41.47 43.18 1.61 o 9 3 0 0.18 0.49 0.26 o 0 4 0 45.86 44.15 1.02 o 1 4 0 16.56 15.71 0.58 o 2 4 0 167.18 166.07 2.24 o 3 4 0 14.26 13.33 0.43 o 4 4 0 0.65 1.31 0.21 o 5 4 0 31.53 33.53 1.06 o 6 4 0 47.84 51.94 1.49 o 7 4 0 0.12 0.56 0.30 o 8 4 0 9.05 9.78 0.66 o 1 5 0 1.34 1.46 0.21 o 2 5 0 10.71 12.19 1.39 o 3 5 0 17.52 15.07 0.74 o 4 5 0 3.99 4.98 0.91 o 5 5 0 0.23 0.84 0.25 o 6 5 0 1.73 2.86 0.41 o 7 5 0 1.19 2.18 0.69 o 0 6 0 0.53 1.15 1.17 o 1 6 0 128.18 138.05 5.60 o 2 6 0 43.27 47.58 1.79 o 3 6 0 53.58 52.65 3.01 o 4 6 0 1.80 2.44 0.87 o 5 6 0 1.03 1.25 0.69 o 6 6 0 18.59 20.10 1.89 o 1 7 0 0.08 1.11 0.94 o 2 7 0 6.33 6.69 0.94 o 3 7 0 16.53 14.99 1.31 o -9 0 1 26.63 30.40 2.44 o -7 0 1 2.78 2.72 0.65 o -5 0 1 67.75 75.55 2.45 o -3 0 1 152.80 140.17 3.29 o -1 0 1 928.33 807.24 9.12 o 1 0 1 1310.23 1364.08 30.23 o 3 0 1 0.39 0.59 0.56 o 5 0 1 332.25 349.72 8.61 o 7 0 1 45.54 38.98 1.80 o 9 0 1 11.72 11.46 1.48 o -10 1 1 10.70 9.92 1.03 o -9 1 1 3.34 3.89 0.74 o -8 1 1 32.77 30.65 1.25 o -7 1 1 227.09 244.51 9.30 o -6 1 1 53.00 56.82 1.73 o -5 1 1 0.10 0.43 0.23 o -4 1 1 137.23 143.17 1.74 o -3 1 1 530.87 536.77 7.27 o -2 1 1 532.32 509.42 7.56 o -1 1 1 1533.32 1504.50 39.73 o 0 1 1 306.95 279.98 1.65 o 1 1 1 24.69 17.96 0.28 o 2 1 1 14.61 15.78 0.45 o 3 1 1 175.50 199.29 5.13 o 4 1 1 2.74 2.01 0.29 o 5 1 1 13.61 12.59 0.62 o 6 1 1 0.41 0.55 0.28 o 7 1 1 0.29 0.44 0.34 o 8 1 1 0.07 0.32 0.33 o 9 1 1 19.77 17.24 1.18 o -9 2 1 3.09 5.52 0.68 o -8 2 1 24.74 24.29 1.13 o -7 2 1 0.80 1.31 0.37 o -6 2 1 77.46 75.03 1.57 o -5 2 1 63.63 68.25 1.50 o -4 2 1 52.37 51.43 1.46 o -3 2 1 72.88 82.19 1.20 o -2 2 1 128.97 137.19 2.09 o -1 2 1 352.92 363.30 2.61 o 0 2 1 0.21 0.29 0.09 o 1 2 1 705.18 692.16 5.28 o 2 2 1 1.17 1.13 0.29 o 3 2 1 3.76 4.28 0.32 o 4 2 1 49.88 44.62 1.13 o 5 2 1 158.08 170.69 2.59 o 6 2 1 77.22 76.90 1.89 o 7 2 1 36.93 36.73 1.65 o 8 2 1 48.98 46.54 3.18 o 9 2 1 11.99 11.92 1.01 o -9 3 1 38.99 42.19 1.86 o -8 3 1 6.95 8.26 0.55 o -7 3 1 27.75 29.22 1.12 o -6 3 1 0.20 0.32 0.19 o -5 3 1 17.88 17.18 0.53 o -4 3 1 5.43 5.85 0.35 o -3 3 1 128.54 123.38 1.64 o -2 3 1 8.39 7.76 0.26 o -1 3 1 211.55 215.21 2.26 o 0 3 1 90.14 93.42 0.99 o 1 3 1 121.86 123.83 1.12 o 2 3 1 65.41 70.65 1.05 o 3 3 1 21.09 23.17 0.55 o 4 3 1 180.35 185.50 1.95 o 5 3 1 119.26 122.70 1.93 o 6 3 1 49.16 46.77 1.32 o 7 3 1 22.33 22.54 0.81 o 8 3 1 19.76 18.57 0.85 o -8 4 1 0.02 0.36 0.24 o -7 4 1 53.26 58.28 1.82 o -6 4 1 1.53 2.52 0.53 o -5 4 1 26.01 31.71 0.78 o -4 4 1 24.51 21.54 0.75 o -3 4 1 35.83 35.71 0.69 o -2 4 1 0.22 0.76 0.22 o -1 4 1 15.57 15.19 0.44 o 0 4 1 2.73 1.96 0.13 o 1 4 1 68.98 67.97 1.05 o 2 4 1 20.92 23.58 1.36 o 3 4 1 43.65 45.95 0.79 o 4 4 1 0.93 1.45 0.22 o 5 4 1 0.27 1.02 0.25 o 6 4 1 1.36 1.61 0.29 o 7 4 1 144.38 153.39 3.91 o 8 4 1 1.30 1.62 0.74 o -7 5 1 0.02 0.79 0.31 o -6 5 1 4.61 4.37 0.44 o -5 5 1 35.58 32.81 1.27 o -4 5 1 0.02 0.50 0.36 o -3 5 1 0.01 0.47 0.22 o -2 5 1 29.80 26.12 1.12 o -1 5 1 115.21 117.84 2.04 o 0 5 1 35.75 34.60 1.07 o 1 5 1 0.06 0.43 0.36 o 2 5 1 53.96 52.82 1.24 o 3 5 1 0.02 0.22 0.36 o 4 5 1 0.29 0.99 0.28 o 5 5 1 23.74 25.77 1.17 o 6 5 1 7.45 7.31 0.75 o 7 5 1 4.91 6.28 0.91 o -6 6 1 0.16 1.04 0.46 o -5 6 1 0.85 1.11 0.46 o -4 6 1 23.67 24.90 1.54 o -3 6 1 0.44 1.44 0.65 o -2 6 1 2.82 2.64 0.85 o -1 6 1 9.12 10.40 1.03 o 0 6 1 1.01 2.02 0.94 o 1 6 1 13.59 13.66 0.99 o 2 6 1 18.80 18.01 1.10 o 3 6 1 3.14 5.02 1.90 o 4 6 1 7.19 6.71 1.07 o 5 6 1 2.21 1.44 0.94 o -4 7 1 17.84 17.31 1.80 o -3 7 1 12.69 11.56 1.46 o -2 7 1 0.43 1.38 0.49 o -1 7 1 1.27 1.12 0.89 o 0 7 1 0.18 0.68 0.80 o 1 7 1 3.00 4.40 1.27 o 2 7 1 3.99 4.08 1.22 o 3 7 1 0.13 1.14 0.54 o -10 0 2 25.82 27.15 2.18 o -8 0 2 38.53 39.26 1.92 o -6 0 2 1.59 2.74 0.66 o -4 0 2 87.73 85.99 2.76 o -2 0 2 1201.70 1098.17 23.75 o 2 0 2 295.24 339.47 4.80 o 4 0 2 146.41 163.54 4.50 o 6 0 2 2.02 2.11 0.67 o 8 0 2 76.92 68.13 4.47 o -10 1 2 7.44 7.74 0.92 o -9 1 2 9.60 8.46 1.12 o -8 1 2 50.47 51.33 1.38 o -7 1 2 44.47 46.17 1.33 o -6 1 2 76.43 80.24 1.55 o -5 1 2 100.95 108.94 2.03 o -4 1 2 62.47 60.09 1.14 o -3 1 2 622.67 572.90 7.00 o -2 1 2 3980.13 3929.54 84.94 o -1 1 2 1122.23 1030.41 16.51 o 0 1 2 17.84 12.93 0.18 o 1 1 2 476.99 457.94 2.98 o 2 1 2 621.66 659.01 6.01 o 3 1 2 73.53 80.82 2.14 o 4 1 2 81.37 83.43 1.73 o 5 1 2 0.27 0.63 0.30 o 6 1 2 106.16 98.47 2.16 o 7 1 2 5.84 6.88 0.82 o 8 1 2 0.00 0.14 0.34 o 9 1 2 14.10 14.38 1.52 o -10 2 2 20.89 21.57 1.98 o -9 2 2 2.47 3.18 0.68 o -8 2 2 49.67 49.26 1.58 o -7 2 2 1.81 1.67 0.38 o -6 2 2 10.07 10.41 0.60 o -5 2 2 0.16 0.47 0.27 o -4 2 2 270.28 296.31 3.32 o -3 2 2 12.63 11.37 0.33 o -2 2 2 1.57 0.67 0.15 o -1 2 2 9.99 9.72 0.14 o 0 2 2 9.15 11.14 0.17 o 1 2 2 42.24 42.82 0.67 o 2 2 2 87.13 90.89 1.14 o 3 2 2 30.24 32.30 0.89 o 4 2 2 35.88 35.91 1.74 o 5 2 2 12.67 12.52 0.66 o 6 2 2 122.20 116.69 2.89 o 7 2 2 10.22 10.19 0.84 o 8 2 2 4.42 3.58 0.73 o -9 3 2 5.93 6.64 0.52 o -8 3 2 24.66 23.39 0.95 o -7 3 2 1.14 0.94 0.27 o -6 3 2 5.07 4.08 0.42 o -5 3 2 0.06 0.51 0.19 o -4 3 2 50.63 47.00 0.89 o -3 3 2 45.77 39.94 0.74 o -2 3 2 79.28 83.67 1.18 o -1 3 2 146.94 144.99 1.77 o 0 3 2 646.74 639.94 4.80 o 1 3 2 271.66 276.92 3.12 o 2 3 2 9.88 10.52 0.34 o 3 3 2 135.54 140.34 1.55 o 4 3 2 224.76 218.50 2.39 o 5 3 2 10.40 10.87 0.48 o 6 3 2 14.33 14.82 0.63 o 7 3 2 0.55 1.01 0.40 o 8 3 2 0.02 0.65 0.37 o -9 4 2 0.04 0.96 0.37 o -8 4 2 0.89 1.71 0.36 o -7 4 2 3.66 2.90 0.36 o -6 4 2 7.97 7.05 0.41 o -5 4 2 23.83 21.31 0.64 o -4 4 2 6.86 9.21 0.38 o -3 4 2 0.15 0.34 0.13 o -2 4 2 83.01 72.78 1.30 o -1 4 2 6.50 7.51 0.50 o 0 4 2 82.67 82.97 1.57 o 1 4 2 4.91 5.25 0.19 o 2 4 2 4.68 4.55 0.52 o 3 4 2 29.30 29.30 0.68 o 4 4 2 0.03 0.27 0.16 o 5 4 2 6.98 7.25 0.56 o 6 4 2 24.86 25.67 1.19 o 7 4 2 5.70 5.46 0.58 o -8 5 2 20.38 21.43 1.95 o -7 5 2 5.60 7.79 0.60 o -6 5 2 3.54 4.43 0.44 o -5 5 2 12.62 10.59 0.61 o -4 5 2 63.23 64.73 2.28 o -3 5 2 15.52 13.62 0.67 o -2 5 2 2.26 2.27 0.38 o -1 5 2 29.00 28.00 0.97 o 0 5 2 216.41 226.05 5.66 o 1 5 2 2.83 3.10 0.56 o 2 5 2 15.09 14.79 0.83 o 3 5 2 0.03 0.23 0.27 o 4 5 2 53.51 57.54 2.12 o 5 5 2 9.22 11.04 1.15 o 6 5 2 16.93 19.10 1.70 o -6 6 2 1.67 1.86 0.64 o -5 6 2 4.48 5.43 0.81 o -4 6 2 15.58 15.72 1.47 o -3 6 2 11.29 11.62 1.53 o -2 6 2 0.01 0.51 0.33 o -1 6 2 13.96 15.62 1.13 o 0 6 2 0.07 1.27 0.85 o 1 6 2 46.76 50.45 3.00 o 2 6 2 4.84 4.98 0.69 o 3 6 2 1.10 2.69 1.27 o 4 6 2 5.16 4.79 1.13 o 5 6 2 3.50 3.82 1.11 o -4 7 2 4.55 4.41 0.74 o -3 7 2 34.64 32.35 2.61 o -2 7 2 32.00 31.36 2.03 o -1 7 2 41.19 41.57 2.96 o 0 7 2 0.09 3.05 1.32 o 1 7 2 8.31 6.19 1.30 o 2 7 2 3.71 2.11 1.20 o -9 0 3 225.44 238.84 4.96 o -7 0 3 29.28 33.39 1.63 o -5 0 3 415.29 417.44 7.21 o -1 0 3 320.78 334.87 3.00 o 1 0 3 207.12 245.25 3.71 o 3 0 3 49.10 60.46 2.13 o 5 0 3 85.91 68.40 2.37 o 7 0 3 74.09 68.17 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3.60 6.14 0.80 o -7 3 3 0.01 0.65 0.24 o -6 3 3 0.41 0.30 0.22 o -5 3 3 0.97 1.62 0.24 o -4 3 3 9.09 10.38 0.41 o -3 3 3 0.21 0.69 0.17 o -2 3 3 17.08 13.50 0.33 o -1 3 3 132.80 125.44 1.98 o 0 3 3 3.30 2.81 0.52 o 1 3 3 59.79 60.35 0.93 o 2 3 3 94.81 92.03 1.49 o 3 3 3 0.03 0.18 0.12 o 4 3 3 106.70 102.69 1.65 o 5 3 3 212.38 220.83 7.18 o 6 3 3 85.24 88.07 4.41 o 7 3 3 0.26 0.46 0.32 o -9 4 3 10.63 12.77 0.87 o -8 4 3 0.07 0.46 0.22 o -7 4 3 9.86 8.86 0.65 o -6 4 3 15.18 13.99 0.56 o -5 4 3 7.93 8.67 0.42 o -4 4 3 29.97 26.68 0.84 o -3 4 3 94.95 99.01 1.90 o -2 4 3 14.30 13.07 0.60 o -1 4 3 64.79 61.46 1.34 o 0 4 3 0.28 0.78 0.44 o 1 4 3 6.51 7.60 0.44 o 2 4 3 31.22 31.99 0.97 o 3 4 3 113.53 109.78 2.86 o 4 4 3 1.62 1.89 0.47 o 5 4 3 1.58 1.77 0.38 o 6 4 3 2.72 2.81 0.50 o 7 4 3 1.28 1.34 0.54 o -8 5 3 0.45 0.61 0.33 o -7 5 3 3.45 3.14 0.47 o -6 5 3 15.51 13.46 0.83 o -5 5 3 7.83 6.25 0.64 o -4 5 3 1.88 2.52 0.42 o -3 5 3 15.33 14.75 0.95 o -2 5 3 7.17 6.59 0.61 o -1 5 3 87.36 89.58 1.84 o 0 5 3 67.46 68.18 1.58 o 1 5 3 0.30 0.71 0.40 o 2 5 3 5.89 4.93 0.75 o 3 5 3 1.03 2.23 1.29 o 4 5 3 5.14 3.83 0.94 o 5 5 3 60.64 59.20 2.35 o 6 5 3 3.03 3.50 0.74 o -6 6 3 9.06 10.29 1.19 o -5 6 3 1.35 2.36 0.64 o -4 6 3 0.78 1.86 0.48 o -3 6 3 49.09 53.60 2.66 o -2 6 3 0.02 0.70 0.39 o -1 6 3 0.97 1.03 0.34 o 0 6 3 0.58 1.39 0.63 o 1 6 3 0.16 0.82 0.38 o 2 6 3 1.37 1.82 1.06 o 3 6 3 13.12 11.87 1.77 o 4 6 3 9.57 13.13 1.90 o -3 7 3 5.83 4.80 1.34 o -2 7 3 3.37 3.05 0.82 o -1 7 3 0.33 1.04 0.95 o 0 7 3 5.34 6.52 1.53 o 1 7 3 4.83 6.26 1.58 o -10 0 4 10.42 7.25 1.30 o -8 0 4 24.94 28.08 1.63 o -6 0 4 26.61 26.39 1.36 o -4 0 4 632.90 597.82 15.51 o -2 0 4 45.51 51.61 0.60 o 0 0 4 538.71 543.92 4.77 o 2 0 4 64.03 70.47 2.31 o 4 0 4 192.63 178.72 4.23 o 6 0 4 29.33 28.32 1.78 o 8 0 4 4.57 3.76 1.08 o -10 1 4 41.09 39.19 1.95 o -9 1 4 9.97 8.97 0.80 o -8 1 4 0.45 0.66 0.32 o -7 1 4 18.31 17.64 0.77 o -6 1 4 49.81 46.57 1.12 o -5 1 4 29.92 30.23 0.78 o -4 1 4 228.00 222.20 3.13 o -3 1 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