#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:17:47 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181028 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/08/2210873.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_2210873_Fobs loop_ _publ_author_name 'Zhang, Li-Ming' 'He, Zhi-Min' _publ_section_title ; 5-Amino-1-(2-hydroxyethyl)-1H-pyrazole ; _journal_coeditor_code BH2051 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5108 _journal_page_last o5109 _journal_volume 62 _journal_year 2006 _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 97.774 _cell_angle_gamma 90.000 _cell_length_a 8.9768 _cell_length_b 5.5467 _cell_length_c 12.5622 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file bh2051Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60907B in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.59 _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 1991.84 2060.94 33.77 o 4 0 0 7.08 5.35 0.50 o 6 0 0 187.28 198.28 4.33 o 8 0 0 40.03 37.11 3.32 o 10 0 0 16.21 12.35 3.09 o 1 1 0 545.60 536.74 4.91 o 2 1 0 99.70 83.65 2.51 o 3 1 0 2406.14 2477.12 36.76 o 4 1 0 474.08 453.78 4.28 o 5 1 0 249.54 266.33 3.08 o 6 1 0 126.75 135.26 2.47 o 7 1 0 70.20 61.97 2.25 o 8 1 0 27.51 28.33 1.83 o 9 1 0 3.31 6.52 1.76 o 10 1 0 4.65 4.31 1.82 o 0 2 0 111.18 104.31 3.50 o 1 2 0 748.54 750.60 10.59 o 2 2 0 28.85 23.39 0.89 o 3 2 0 731.24 726.10 7.31 o 4 2 0 13.90 12.43 0.91 o 5 2 0 48.80 53.95 1.50 o 6 2 0 66.60 67.42 2.29 o 7 2 0 10.14 10.19 1.28 o 8 2 0 28.49 28.22 2.45 o 9 2 0 6.22 1.77 1.60 o 10 2 0 19.69 21.65 3.01 o 1 3 0 210.89 209.90 4.44 o 2 3 0 14.38 13.70 1.39 o 3 3 0 305.86 314.16 6.09 o 4 3 0 57.11 52.29 2.40 o 5 3 0 84.80 88.94 6.96 o 6 3 0 201.90 204.15 5.52 o 7 3 0 46.39 39.91 2.68 o 8 3 0 1.68 1.78 2.65 o 9 3 0 38.85 37.85 3.29 o 0 4 0 241.82 252.97 7.83 o 1 4 0 166.70 169.07 8.42 o 2 4 0 13.67 10.90 1.52 o 3 4 0 0.38 0.32 1.08 o 4 4 0 41.97 40.74 2.44 o 5 4 0 18.75 18.97 2.14 o 6 4 0 6.64 7.71 2.14 o 7 4 0 43.45 42.63 3.19 o 8 4 0 3.02 3.60 1.97 o 1 5 0 0.05 -0.30 1.19 o 2 5 0 3.21 3.05 1.35 o 3 5 0 0.73 3.20 1.47 o 4 5 0 7.73 10.49 1.91 o 5 5 0 17.98 20.41 3.17 o 6 5 0 1.31 2.18 1.91 o 0 6 0 3.91 4.02 2.32 o 1 6 0 9.71 9.02 1.94 o 2 6 0 0.53 -0.84 1.60 o 3 6 0 0.89 1.13 1.81 o 4 6 0 0.32 -0.27 1.88 o -9 0 1 50.41 48.25 4.22 o -7 0 1 256.66 253.85 5.39 o -5 0 1 865.46 892.89 12.12 o -3 0 1 4297.07 4323.10 91.87 o -1 0 1 37.56 28.22 0.96 o 1 0 1 2.33 0.93 0.55 o 3 0 1 1170.49 1163.24 11.58 o 5 0 1 24.84 24.57 1.04 o 7 0 1 293.31 312.48 9.49 o 9 0 1 52.46 51.22 4.29 o -10 1 1 7.93 9.12 1.67 o -9 1 1 11.42 13.03 1.59 o -8 1 1 0.51 0.25 0.96 o -7 1 1 5.94 4.61 0.96 o -6 1 1 0.67 -0.03 0.86 o -5 1 1 116.29 116.82 2.12 o -4 1 1 574.20 607.87 6.07 o -3 1 1 46.82 39.98 0.97 o -2 1 1 3053.98 3086.94 58.58 o -1 1 1 2395.21 2416.02 22.49 o 0 1 1 13.19 17.78 0.60 o 1 1 1 7847.43 7647.08 353.57 o 2 1 1 2499.93 2541.41 32.79 o 3 1 1 54.66 54.93 1.44 o 4 1 1 116.18 120.09 3.06 o 5 1 1 4.76 4.13 0.87 o 6 1 1 154.68 151.22 3.17 o 7 1 1 62.82 61.16 2.86 o 8 1 1 0.71 -1.06 1.15 o 9 1 1 1.14 -0.12 1.49 o 10 1 1 21.07 20.24 2.62 o -10 2 1 0.35 0.69 1.85 o -9 2 1 0.09 -0.63 1.19 o -8 2 1 0.60 0.60 1.32 o -7 2 1 17.34 15.74 1.48 o -6 2 1 60.38 67.01 2.26 o -5 2 1 439.56 426.04 6.16 o -4 2 1 1454.25 1415.84 18.23 o -3 2 1 724.12 707.22 6.78 o -2 2 1 551.28 574.26 5.57 o -1 2 1 269.26 282.63 5.07 o 0 2 1 42.37 46.61 1.39 o 1 2 1 90.89 84.30 1.84 o 2 2 1 87.16 80.96 1.89 o 3 2 1 0.04 0.24 0.49 o 4 2 1 529.36 538.71 7.07 o 5 2 1 88.99 84.60 2.43 o 6 2 1 34.76 33.55 1.68 o 7 2 1 0.12 -0.10 0.94 o 8 2 1 0.02 0.31 1.31 o 9 2 1 13.41 13.75 2.15 o -9 3 1 13.02 15.31 2.46 o -8 3 1 2.37 1.90 1.65 o -7 3 1 24.09 23.99 2.64 o -6 3 1 104.21 102.00 3.99 o -5 3 1 1.83 0.72 0.83 o -4 3 1 50.45 52.43 2.02 o -3 3 1 2.74 3.41 0.60 o -2 3 1 24.71 26.99 1.02 o -1 3 1 410.80 426.40 5.81 o 0 3 1 339.94 357.81 5.15 o 1 3 1 306.21 319.77 9.79 o 2 3 1 1.33 1.90 0.70 o 3 3 1 180.53 160.24 4.54 o 4 3 1 17.40 18.89 1.43 o 5 3 1 3.88 2.10 0.95 o 6 3 1 1.45 1.47 1.08 o 7 3 1 21.52 22.69 2.39 o 8 3 1 61.90 62.38 3.62 o 9 3 1 15.02 16.58 3.04 o -8 4 1 59.11 58.12 3.57 o -7 4 1 73.32 69.84 3.64 o -6 4 1 14.48 10.90 1.88 o -5 4 1 85.87 85.35 3.56 o -4 4 1 89.21 88.43 3.43 o -3 4 1 104.65 111.81 4.91 o -2 4 1 23.55 24.37 3.12 o -1 4 1 1.28 0.16 0.92 o 0 4 1 77.18 86.30 3.10 o 1 4 1 22.12 18.41 1.73 o 2 4 1 15.36 14.92 2.88 o 3 4 1 11.93 9.35 1.22 o 4 4 1 134.70 125.34 5.85 o 5 4 1 22.16 20.73 2.14 o 6 4 1 15.85 9.99 1.98 o 7 4 1 0.04 -2.05 1.66 o 8 4 1 13.61 13.38 2.61 o -6 5 1 0.44 1.88 2.63 o -5 5 1 0.59 1.06 1.65 o -4 5 1 18.50 15.63 2.12 o -3 5 1 0.68 0.37 1.54 o -2 5 1 2.12 2.19 1.33 o -1 5 1 4.86 4.07 1.40 o 0 5 1 0.00 -0.85 1.21 o 1 5 1 34.67 27.80 3.80 o 2 5 1 66.88 62.94 3.08 o 3 5 1 1.78 2.08 1.48 o 4 5 1 20.77 21.18 2.46 o 5 5 1 1.00 1.72 1.60 o 6 5 1 2.93 2.39 1.98 o -4 6 1 24.98 23.88 7.27 o -3 6 1 11.76 11.91 5.07 o -2 6 1 5.67 7.00 1.87 o -1 6 1 33.24 33.09 2.78 o 0 6 1 2.31 0.85 1.54 o 1 6 1 23.50 19.89 2.37 o 2 6 1 10.90 13.90 2.27 o 3 6 1 10.12 10.48 2.24 o 4 6 1 5.08 9.14 2.28 o -10 0 2 12.15 9.80 2.78 o -8 0 2 21.98 24.24 2.14 o -6 0 2 311.91 313.37 7.85 o -4 0 2 158.75 165.75 3.37 o -2 0 2 334.85 335.24 4.67 o 0 0 2 2318.22 2250.49 39.31 o 2 0 2 3274.55 3100.75 50.17 o 4 0 2 128.95 129.01 2.85 o 6 0 2 3.47 2.54 1.73 o 8 0 2 0.05 1.90 1.83 o 10 0 2 12.22 13.09 3.24 o -10 1 2 8.40 11.55 1.75 o -9 1 2 4.11 4.01 1.23 o -8 1 2 1.40 1.09 1.14 o -7 1 2 1.34 1.07 0.70 o -6 1 2 221.18 211.20 3.25 o -5 1 2 196.98 199.84 3.92 o -4 1 2 97.89 101.36 1.81 o -3 1 2 793.03 825.75 7.54 o -2 1 2 4620.96 4742.35 76.32 o -1 1 2 0.43 0.33 0.21 o 0 1 2 81.75 79.69 2.58 o 1 1 2 876.64 783.40 8.11 o 2 1 2 407.98 410.33 4.95 o 3 1 2 18.11 11.25 1.36 o 4 1 2 226.78 219.88 3.58 o 5 1 2 47.60 48.10 1.31 o 6 1 2 31.08 26.93 1.45 o 7 1 2 48.44 49.54 2.68 o 8 1 2 102.31 104.11 4.06 o 9 1 2 4.68 4.92 1.63 o 10 1 2 27.19 24.61 2.75 o -10 2 2 0.75 1.75 1.40 o -9 2 2 56.26 61.53 2.67 o -8 2 2 17.18 17.42 1.75 o -7 2 2 18.46 19.64 1.59 o -6 2 2 40.45 40.71 1.81 o -5 2 2 3.82 1.78 0.59 o -4 2 2 0.33 1.05 0.48 o -3 2 2 384.52 412.31 4.96 o -2 2 2 56.42 55.91 1.07 o -1 2 2 2.03 0.59 0.31 o 0 2 2 125.12 135.88 1.94 o 1 2 2 1447.34 1483.85 15.06 o 2 2 2 5.45 4.56 0.62 o 3 2 2 45.91 46.13 1.54 o 4 2 2 36.55 39.88 1.60 o 5 2 2 14.71 15.59 1.36 o 6 2 2 19.21 20.76 1.53 o 7 2 2 16.83 18.43 1.58 o 8 2 2 37.44 39.08 2.83 o 9 2 2 102.00 108.08 6.36 o -9 3 2 0.23 1.12 1.49 o -8 3 2 6.83 7.76 1.56 o -7 3 2 111.94 114.43 3.41 o -6 3 2 248.45 231.58 4.66 o -5 3 2 164.80 160.79 5.00 o -4 3 2 39.50 37.91 1.63 o -3 3 2 23.93 24.54 1.03 o -2 3 2 124.58 119.30 1.90 o -1 3 2 94.51 96.01 1.90 o 0 3 2 65.72 68.52 1.56 o 1 3 2 71.43 79.01 2.14 o 2 3 2 97.68 94.30 2.96 o 3 3 2 3.02 3.22 0.94 o 4 3 2 5.78 4.92 0.98 o 5 3 2 143.26 126.18 6.51 o 6 3 2 97.04 92.50 4.12 o 7 3 2 15.30 12.05 2.06 o 8 3 2 1.99 0.78 1.38 o 9 3 2 1.11 1.24 1.97 o -8 4 2 90.00 93.33 4.35 o -7 4 2 0.00 -0.09 1.58 o -6 4 2 46.88 43.77 2.35 o -5 4 2 17.84 19.05 1.61 o -4 4 2 108.59 109.06 3.03 o -3 4 2 84.95 83.85 2.53 o -2 4 2 141.44 142.51 4.86 o -1 4 2 20.83 16.11 1.91 o 0 4 2 133.11 137.29 3.24 o 1 4 2 7.36 9.90 1.17 o 2 4 2 31.36 30.68 1.70 o 3 4 2 15.02 15.85 1.48 o 4 4 2 2.56 4.35 1.13 o 5 4 2 11.94 10.85 1.74 o 6 4 2 1.34 0.89 1.31 o 7 4 2 0.04 -1.78 1.87 o 8 4 2 1.29 1.00 1.95 o -6 5 2 4.62 2.87 1.83 o -5 5 2 72.27 79.60 3.81 o -4 5 2 1.88 1.64 1.99 o -3 5 2 182.55 189.90 5.44 o -2 5 2 0.86 2.92 2.08 o -1 5 2 0.19 0.09 1.15 o 0 5 2 55.45 51.17 3.17 o 1 5 2 28.19 32.39 2.38 o 2 5 2 66.99 69.66 3.25 o 3 5 2 22.81 20.40 5.98 o 4 5 2 14.94 14.93 2.09 o 5 5 2 60.87 64.25 3.48 o 6 5 2 1.12 2.04 3.27 o -4 6 2 0.19 0.26 1.86 o -3 6 2 3.38 3.22 1.77 o -2 6 2 0.21 1.10 1.72 o -1 6 2 7.20 6.21 2.93 o 0 6 2 7.87 7.19 1.94 o 1 6 2 8.94 7.07 1.92 o 2 6 2 43.49 47.12 3.06 o 3 6 2 1.04 1.99 2.03 o -9 0 3 49.13 52.68 2.72 o -7 0 3 0.03 0.27 0.88 o -5 0 3 221.03 214.14 4.63 o -3 0 3 96.58 94.48 2.21 o -1 0 3 880.06 897.25 10.83 o 1 0 3 1310.77 1220.96 14.41 o 3 0 3 206.07 177.64 5.07 o 5 0 3 59.59 56.08 2.08 o 7 0 3 7.28 7.37 2.01 o 9 0 3 184.94 189.40 8.29 o -10 1 3 15.62 12.70 2.32 o -9 1 3 39.05 37.95 2.22 o -8 1 3 0.21 2.36 1.02 o -7 1 3 0.02 -0.79 0.69 o -6 1 3 46.26 47.04 1.51 o -5 1 3 191.40 204.46 3.03 o -4 1 3 35.89 42.89 1.20 o -3 1 3 944.51 906.41 14.69 o -2 1 3 18.16 15.70 0.53 o -1 1 3 78.19 70.06 1.02 o 0 1 3 75.51 70.88 1.07 o 1 1 3 119.46 112.92 1.56 o 2 1 3 55.48 55.04 1.41 o 3 1 3 162.87 173.78 2.33 o 4 1 3 7.15 6.43 0.96 o 5 1 3 187.40 193.02 3.59 o 6 1 3 1.62 1.75 0.83 o 7 1 3 38.18 34.98 2.34 o 8 1 3 0.42 0.15 1.32 o 9 1 3 15.85 16.05 2.21 o -10 2 3 0.97 1.23 1.79 o -9 2 3 27.93 27.87 2.14 o -8 2 3 2.31 4.49 1.25 o -7 2 3 1.92 2.25 0.97 o -6 2 3 304.79 307.41 5.19 o -5 2 3 9.08 9.69 1.32 o -4 2 3 493.42 517.49 13.16 o -3 2 3 0.58 0.11 0.35 o -2 2 3 18.69 17.13 0.67 o -1 2 3 128.39 119.12 3.63 o 0 2 3 336.78 353.34 7.51 o 1 2 3 20.30 20.29 0.72 o 2 2 3 5.72 6.05 0.69 o 3 2 3 15.80 12.91 1.72 o 4 2 3 204.09 194.83 5.56 o 5 2 3 137.68 123.47 3.00 o 6 2 3 206.73 195.45 3.61 o 7 2 3 7.35 3.80 1.12 o 8 2 3 50.38 48.61 2.95 o 9 2 3 0.97 -1.34 1.69 o -9 3 3 56.32 55.10 2.82 o -8 3 3 11.62 12.78 1.69 o -7 3 3 140.84 141.61 5.72 o -6 3 3 5.97 7.89 1.19 o -5 3 3 81.57 84.16 2.53 o -4 3 3 0.00 -0.32 0.58 o -3 3 3 501.56 513.08 5.07 o -2 3 3 106.33 120.57 1.95 o -1 3 3 11.02 13.19 0.77 o 0 3 3 41.55 40.65 1.22 o 1 3 3 25.63 28.03 1.19 o 2 3 3 322.76 300.20 13.77 o 3 3 3 79.47 78.98 2.32 o 4 3 3 0.02 -0.69 0.78 o 5 3 3 11.80 12.08 1.41 o 6 3 3 1.66 2.07 1.65 o 7 3 3 0.13 -0.48 1.15 o 8 3 3 9.23 7.80 1.56 o -8 4 3 1.02 1.20 1.49 o -7 4 3 10.13 8.83 1.57 o -6 4 3 23.42 21.86 1.85 o -5 4 3 25.52 26.61 1.87 o -4 4 3 48.68 46.03 1.98 o -3 4 3 31.00 28.50 1.71 o -2 4 3 69.81 68.87 1.77 o -1 4 3 73.29 76.63 2.03 o 0 4 3 8.50 6.42 1.02 o 1 4 3 14.99 14.80 1.33 o 2 4 3 4.50 5.17 1.05 o 3 4 3 29.30 32.54 2.14 o 4 4 3 134.09 129.14 3.50 o 5 4 3 55.17 48.92 2.38 o 6 4 3 54.12 50.65 2.56 o 7 4 3 22.04 26.44 2.35 o -6 5 3 5.13 2.77 1.87 o -5 5 3 0.36 -0.34 1.59 o -4 5 3 0.73 1.18 1.46 o -3 5 3 31.96 32.76 4.90 o -2 5 3 128.63 131.16 4.32 o -1 5 3 64.89 67.89 4.88 o 0 5 3 15.04 15.57 1.97 o 1 5 3 82.44 82.07 2.85 o 2 5 3 14.67 12.31 2.27 o 3 5 3 104.02 102.87 5.41 o 4 5 3 8.14 7.98 1.50 o 5 5 3 10.33 9.96 1.74 o 6 5 3 0.17 -0.37 1.72 o -4 6 3 5.93 6.28 1.97 o -3 6 3 1.16 0.79 1.83 o -2 6 3 25.30 24.48 2.67 o -1 6 3 10.42 10.85 2.04 o 0 6 3 24.80 34.31 4.54 o 1 6 3 70.50 69.49 3.54 o 2 6 3 12.26 15.47 2.39 o 3 6 3 55.04 52.21 4.55 o -10 0 4 4.10 5.03 2.46 o -8 0 4 250.33 243.17 5.67 o -6 0 4 0.02 0.31 0.84 o -4 0 4 36.75 37.19 3.30 o -2 0 4 1030.97 983.15 12.03 o 0 0 4 4308.30 4264.21 65.36 o 2 0 4 37.75 38.89 1.93 o 4 0 4 566.04 583.33 20.88 o 6 0 4 133.18 146.16 3.80 o 8 0 4 16.36 17.53 2.98 o -10 1 4 40.56 41.06 2.41 o -9 1 4 8.79 10.36 1.49 o -8 1 4 119.79 120.37 2.74 o -7 1 4 93.41 98.95 2.35 o -6 1 4 20.06 17.74 1.26 o -5 1 4 38.24 38.27 1.28 o -4 1 4 172.67 177.21 2.63 o -3 1 4 50.75 50.66 1.17 o -2 1 4 33.46 31.97 0.84 o -1 1 4 63.95 60.37 0.96 o 0 1 4 139.30 143.58 2.03 o 1 1 4 12.37 10.51 0.54 o 2 1 4 386.33 390.65 5.04 o 3 1 4 162.03 159.24 2.31 o 4 1 4 85.56 84.93 3.09 o 5 1 4 2.13 2.12 0.76 o 6 1 4 14.85 16.33 1.35 o 7 1 4 343.97 327.59 7.24 o 8 1 4 1.03 -1.99 1.57 o 9 1 4 14.27 11.74 2.20 o -10 2 4 2.49 3.56 1.51 o -9 2 4 4.57 6.22 1.46 o -8 2 4 10.85 10.50 1.45 o -7 2 4 5.19 5.38 1.10 o -6 2 4 14.07 14.88 0.99 o -5 2 4 26.15 25.18 1.13 o -4 2 4 6.43 5.53 0.55 o -3 2 4 122.92 118.88 1.79 o -2 2 4 240.20 255.14 2.85 o -1 2 4 106.01 108.33 1.61 o 0 2 4 582.70 649.60 6.31 o 1 2 4 207.32 208.78 2.70 o 2 2 4 37.70 31.97 0.93 o 3 2 4 29.36 29.75 1.80 o 4 2 4 41.08 44.84 1.79 o 5 2 4 0.44 -0.09 0.90 o 6 2 4 71.65 72.84 2.78 o 7 2 4 36.83 32.61 1.80 o 8 2 4 34.91 28.94 2.24 o 9 2 4 3.73 1.76 1.56 o -9 3 4 0.24 0.17 1.50 o -8 3 4 0.12 -0.05 1.23 o -7 3 4 11.63 14.85 1.58 o -6 3 4 37.83 39.92 1.99 o -5 3 4 198.70 194.96 4.92 o -4 3 4 6.92 7.78 0.99 o -3 3 4 42.46 44.64 1.23 o -2 3 4 80.93 93.82 1.74 o -1 3 4 15.60 19.39 0.90 o 0 3 4 162.30 163.76 2.57 o 1 3 4 288.96 288.63 3.93 o 2 3 4 174.09 182.35 3.55 o 3 3 4 0.34 0.06 0.72 o 4 3 4 0.81 -1.05 0.78 o 5 3 4 5.73 3.75 1.08 o 6 3 4 152.31 158.80 5.39 o 7 3 4 39.73 37.53 4.01 o 8 3 4 0.48 0.46 1.42 o -8 4 4 23.16 25.42 2.26 o -7 4 4 9.81 8.89 2.28 o -6 4 4 19.79 21.72 1.88 o -5 4 4 35.87 34.19 1.93 o -4 4 4 108.50 103.36 2.90 o -3 4 4 33.26 33.97 1.45 o -2 4 4 234.72 227.24 3.18 o -1 4 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