#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213749.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_2213749_Fobs loop_ _publ_author_name 'Yan, Guo-Bing' _publ_section_title ; 4-Hydroxymethyl-3,5-dimethyl-1H-pyrazole ; _journal_coeditor_code DN2170 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2889 _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 91.311 _cell_angle_gamma 90.000 _cell_length_a 8.2608 _cell_length_b 8.3865 _cell_length_c 9.9672 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.8257 _[local]_cod_data_source_file dn2170Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' F in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 80.72 _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 0 774.83 717.96 5.96 o 4 0 0 91.12 96.34 1.17 o 6 0 0 63.31 65.11 1.12 o 8 0 0 67.92 62.56 1.67 o 10 0 0 0.29 0.85 0.60 o 1 1 0 1491.24 1483.30 8.94 o 2 1 0 8.51 9.76 0.22 o 3 1 0 175.12 199.73 1.24 o 4 1 0 32.14 43.20 0.52 o 5 1 0 330.34 360.96 2.47 o 6 1 0 32.89 28.27 0.65 o 7 1 0 77.35 75.63 1.06 o 8 1 0 15.60 17.15 0.75 o 9 1 0 8.17 7.71 0.62 o 0 2 0 21.84 15.18 0.31 o 1 2 0 159.09 171.55 1.13 o 2 2 0 422.85 420.77 2.79 o 3 2 0 60.64 52.89 0.57 o 4 2 0 10.91 9.69 0.24 o 5 2 0 170.16 185.78 1.58 o 6 2 0 107.05 111.84 1.25 o 7 2 0 43.16 33.10 0.81 o 8 2 0 16.49 15.65 0.90 o 9 2 0 0.37 1.30 0.34 o 1 3 0 888.37 898.14 4.34 o 2 3 0 26.60 29.48 0.43 o 3 3 0 4.03 3.81 0.36 o 4 3 0 100.41 110.31 0.99 o 5 3 0 81.00 90.50 1.13 o 6 3 0 85.46 87.94 1.18 o 7 3 0 0.03 -0.05 0.17 o 8 3 0 2.97 3.14 0.37 o 9 3 0 1.94 1.99 0.37 o 0 4 0 167.53 192.94 1.83 o 1 4 0 133.25 112.45 0.89 o 2 4 0 1.74 0.72 0.12 o 3 4 0 0.05 0.00 0.09 o 4 4 0 433.26 450.03 4.61 o 5 4 0 2.65 1.83 0.26 o 6 4 0 0.25 -0.07 0.18 o 7 4 0 14.62 12.62 0.53 o 8 4 0 16.16 20.29 0.68 o 9 4 0 0.21 0.12 0.23 o 1 5 0 1.63 3.07 0.18 o 2 5 0 0.04 0.37 0.13 o 3 5 0 130.19 122.71 1.47 o 4 5 0 23.98 18.13 0.62 o 5 5 0 0.01 -0.08 0.17 o 6 5 0 30.14 24.74 0.76 o 7 5 0 1.06 2.24 0.34 o 8 5 0 6.86 5.30 0.67 o 0 6 0 2.14 1.33 0.29 o 1 6 0 225.91 250.92 1.99 o 2 6 0 13.60 14.74 0.44 o 3 6 0 8.00 11.73 0.52 o 4 6 0 41.23 46.49 1.04 o 5 6 0 22.00 24.06 0.74 o 6 6 0 3.18 3.39 0.39 o 7 6 0 6.98 7.23 0.54 o 8 6 0 0.33 0.42 0.29 o 1 7 0 0.04 0.06 0.16 o 2 7 0 29.15 31.43 0.88 o 3 7 0 0.97 1.56 0.28 o 4 7 0 9.46 11.86 0.58 o 5 7 0 4.03 4.61 0.69 o 6 7 0 8.81 6.57 0.52 o 7 7 0 5.35 6.38 0.63 o 0 8 0 0.01 -0.16 0.25 o 1 8 0 3.02 4.73 0.47 o 2 8 0 6.50 7.12 0.56 o 3 8 0 57.46 56.16 1.17 o 4 8 0 2.16 1.49 0.33 o 5 8 0 25.73 25.49 0.87 o 6 8 0 0.12 -0.05 0.27 o 1 9 0 6.99 7.00 0.73 o 2 9 0 0.31 0.52 0.30 o 3 9 0 0.85 0.76 0.34 o 4 9 0 3.23 1.77 0.40 o 0 10 0 16.59 11.12 1.35 o 1 10 0 2.86 3.21 1.05 o -9 0 1 2.82 3.69 0.85 o -7 0 1 43.66 41.14 1.26 o -5 0 1 0.01 0.31 0.16 o -3 0 1 7.60 7.75 0.29 o -1 0 1 3234.06 2916.77 24.10 o 1 0 1 69.32 71.29 1.16 o 3 0 1 751.45 771.51 5.38 o 5 0 1 235.77 270.75 2.55 o 7 0 1 299.85 268.87 3.61 o 9 0 1 0.20 0.11 0.34 o -9 1 1 4.04 2.60 0.49 o -8 1 1 0.02 -0.18 0.22 o -7 1 1 107.30 97.02 1.56 o -6 1 1 49.03 49.10 0.78 o -5 1 1 11.90 18.21 0.38 o -4 1 1 581.66 620.66 3.63 o -3 1 1 371.64 331.74 1.95 o -2 1 1 291.30 267.83 1.64 o -1 1 1 0.00 -0.05 0.05 o 0 1 1 115.31 103.55 0.71 o 1 1 1 4819.85 4592.93 44.54 o 2 1 1 58.99 67.01 0.59 o 3 1 1 292.55 271.56 1.60 o 4 1 1 300.84 342.92 2.03 o 5 1 1 199.82 192.07 1.42 o 6 1 1 80.39 94.04 1.12 o 7 1 1 12.32 12.82 0.47 o 8 1 1 0.25 -0.10 0.21 o 9 1 1 0.00 -0.22 0.25 o -9 2 1 0.65 0.71 0.31 o -8 2 1 63.41 58.21 1.38 o -7 2 1 51.66 44.42 0.95 o -6 2 1 8.29 9.06 0.44 o -5 2 1 42.96 45.89 0.70 o -4 2 1 625.54 686.10 4.72 o -3 2 1 801.72 763.68 4.27 o -2 2 1 7.49 9.60 0.27 o -1 2 1 146.57 128.49 0.93 o 0 2 1 5423.24 5114.88 27.09 o 1 2 1 5105.32 4740.22 26.21 o 2 2 1 769.70 870.50 4.58 o 3 2 1 102.92 108.72 0.80 o 4 2 1 0.09 0.41 0.10 o 5 2 1 0.00 -0.02 0.14 o 6 2 1 31.15 36.95 0.70 o 7 2 1 1.03 1.28 0.24 o 8 2 1 17.50 18.01 0.66 o 9 2 1 0.36 0.23 0.31 o -9 3 1 1.29 0.96 0.31 o -8 3 1 0.85 2.13 0.30 o -7 3 1 21.09 21.69 0.85 o -6 3 1 42.54 46.83 0.86 o -5 3 1 46.68 43.61 0.77 o -4 3 1 3.36 2.28 0.16 o -3 3 1 99.88 99.39 1.15 o -2 3 1 28.53 28.60 0.43 o -1 3 1 0.09 -0.06 0.08 o 0 3 1 318.15 259.28 1.79 o 1 3 1 1385.62 1406.81 6.59 o 2 3 1 85.40 71.95 0.64 o 3 3 1 10.36 8.45 0.42 o 4 3 1 82.35 77.55 0.98 o 5 3 1 89.92 98.74 1.57 o 6 3 1 100.43 102.14 1.28 o 7 3 1 2.59 1.39 0.24 o 8 3 1 14.59 14.25 0.57 o 9 3 1 22.29 23.22 1.75 o -9 4 1 0.01 -0.11 0.22 o -8 4 1 0.61 1.10 0.27 o -7 4 1 17.28 17.58 0.61 o -6 4 1 28.28 29.32 0.71 o -5 4 1 107.88 97.69 1.37 o -4 4 1 9.50 9.29 0.42 o -3 4 1 0.06 0.06 0.14 o -2 4 1 55.25 50.95 0.65 o -1 4 1 1.74 0.35 0.09 o 0 4 1 596.65 607.65 3.18 o 1 4 1 8.72 11.14 0.27 o 2 4 1 122.73 171.71 1.21 o 3 4 1 318.08 332.62 2.01 o 4 4 1 45.02 45.71 0.85 o 5 4 1 9.14 7.17 0.42 o 6 4 1 9.29 6.58 0.43 o 7 4 1 11.02 10.29 0.56 o 8 4 1 10.21 7.13 0.92 o 9 4 1 1.21 2.33 0.36 o -8 5 1 7.95 8.00 0.57 o -7 5 1 0.30 0.34 0.24 o -6 5 1 0.06 -0.14 0.27 o -5 5 1 37.03 41.90 0.93 o -4 5 1 36.60 41.01 0.94 o -3 5 1 50.39 47.90 0.89 o -2 5 1 53.68 47.71 0.71 o -1 5 1 107.40 112.33 0.96 o 0 5 1 287.61 283.59 1.83 o 1 5 1 238.89 228.09 1.57 o 2 5 1 63.89 64.53 1.19 o 3 5 1 12.37 14.02 0.50 o 4 5 1 0.06 0.68 0.22 o 5 5 1 35.92 37.65 0.90 o 6 5 1 2.19 1.09 0.27 o 7 5 1 0.74 0.53 0.24 o 8 5 1 9.25 10.27 0.61 o -8 6 1 2.61 1.32 0.34 o -7 6 1 30.37 26.27 0.89 o -6 6 1 18.32 17.65 0.69 o -5 6 1 37.51 30.86 1.07 o -4 6 1 44.84 48.23 1.50 o -3 6 1 180.34 171.93 1.92 o -2 6 1 11.08 10.92 0.47 o -1 6 1 15.75 16.12 0.47 o 0 6 1 30.35 29.50 0.58 o 1 6 1 3.07 4.25 0.28 o 2 6 1 33.01 30.79 0.71 o 3 6 1 0.87 2.76 0.30 o 4 6 1 25.50 30.08 0.79 o 5 6 1 10.91 13.49 0.59 o 6 6 1 0.25 0.30 0.23 o 7 6 1 2.36 1.21 0.31 o 8 6 1 0.37 0.30 0.29 o -7 7 1 3.12 2.85 0.43 o -6 7 1 2.01 2.03 0.41 o -5 7 1 9.71 11.15 0.60 o -4 7 1 15.48 16.81 0.87 o -3 7 1 35.84 39.29 0.92 o -2 7 1 154.98 146.80 1.79 o -1 7 1 0.98 0.50 0.31 o 0 7 1 40.00 37.91 0.83 o 1 7 1 0.19 -0.23 0.15 o 2 7 1 54.25 55.40 1.03 o 3 7 1 0.01 0.25 0.19 o 4 7 1 12.43 12.29 0.77 o 5 7 1 17.12 18.75 0.70 o 6 7 1 7.60 7.07 0.60 o 7 7 1 7.06 9.43 0.62 o -6 8 1 9.03 9.52 0.64 o -5 8 1 2.43 3.12 0.42 o -4 8 1 10.63 12.28 0.63 o -3 8 1 2.11 2.56 0.36 o -2 8 1 0.62 0.82 0.30 o -1 8 1 12.30 13.53 0.71 o 0 8 1 14.56 14.71 0.59 o 1 8 1 13.99 14.38 0.72 o 2 8 1 6.93 5.31 0.50 o 3 8 1 7.40 7.26 0.49 o 4 8 1 45.28 43.33 1.30 o 5 8 1 1.28 0.66 0.27 o 6 8 1 1.51 0.96 0.33 o -4 9 1 0.49 0.57 0.28 o -3 9 1 9.83 10.08 1.16 o -2 9 1 21.79 21.75 0.92 o -1 9 1 1.99 1.35 0.35 o 0 9 1 1.80 2.23 0.40 o 1 9 1 0.52 0.25 0.35 o 2 9 1 0.69 1.96 0.44 o 3 9 1 11.06 11.54 0.74 o 4 9 1 11.97 13.28 0.80 o -1 10 1 11.76 11.16 0.76 o 0 10 1 4.56 2.33 0.57 o 1 10 1 0.00 -0.38 0.32 o -8 0 2 57.35 53.24 1.55 o -6 0 2 2.04 0.92 0.29 o -4 0 2 13.69 25.23 0.57 o -2 0 2 6516.44 6109.45 51.49 o 0 0 2 163.97 165.48 1.72 o 2 0 2 932.84 1042.02 6.96 o 4 0 2 25.89 20.11 0.53 o 6 0 2 2.39 2.04 0.34 o 8 0 2 14.33 10.19 0.74 o -9 1 2 3.80 5.53 0.57 o -8 1 2 4.17 3.26 0.42 o -7 1 2 136.55 133.36 1.69 o -6 1 2 23.04 20.01 0.58 o -5 1 2 0.05 0.22 0.13 o -4 1 2 120.64 116.87 1.01 o -3 1 2 141.87 144.73 1.28 o -2 1 2 127.84 123.35 0.84 o -1 1 2 15.64 13.98 0.22 o 0 1 2 1063.20 1115.54 5.78 o 1 1 2 877.09 966.81 4.55 o 2 1 2 34.27 23.98 0.31 o 3 1 2 33.26 35.22 0.44 o 4 1 2 22.96 25.52 0.49 o 5 1 2 111.08 113.71 1.04 o 6 1 2 89.91 99.15 1.04 o 7 1 2 6.42 8.17 0.39 o 8 1 2 10.23 9.38 0.51 o 9 1 2 1.17 0.69 0.32 o -9 2 2 0.08 0.01 0.34 o -8 2 2 0.01 0.02 0.23 o -7 2 2 8.49 9.51 0.55 o -6 2 2 20.79 19.13 0.60 o -5 2 2 63.33 71.24 0.90 o -4 2 2 1.08 0.47 0.13 o -3 2 2 211.35 257.77 2.07 o -2 2 2 37.59 37.67 0.44 o -1 2 2 1427.16 1481.12 6.89 o 0 2 2 4892.82 4653.15 21.98 o 1 2 2 209.10 206.99 1.68 o 2 2 2 153.25 160.87 1.31 o 3 2 2 262.91 319.87 1.77 o 4 2 2 168.54 216.29 1.40 o 5 2 2 3.84 2.56 0.19 o 6 2 2 54.04 64.70 0.86 o 7 2 2 101.18 111.52 1.89 o 8 2 2 8.21 6.30 0.40 o 9 2 2 1.90 2.27 0.37 o -9 3 2 5.07 3.62 0.46 o -8 3 2 20.09 22.84 0.70 o -7 3 2 0.51 0.27 0.23 o -6 3 2 24.37 18.05 0.62 o -5 3 2 13.24 12.57 0.44 o -4 3 2 53.47 55.23 0.83 o -3 3 2 429.85 430.35 2.85 o -2 3 2 3.03 2.63 0.16 o -1 3 2 111.81 124.71 0.98 o 0 3 2 0.32 -0.05 0.08 o 1 3 2 1.44 0.79 0.12 o 2 3 2 11.31 8.77 0.27 o 3 3 2 403.86 397.92 2.44 o 4 3 2 270.37 290.74 1.89 o 5 3 2 164.68 162.06 1.40 o 6 3 2 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2 5.77 4.43 0.49 o -3 9 2 1.81 1.66 0.39 o -2 9 2 18.69 17.82 1.04 o -1 9 2 4.48 4.06 0.78 o 0 9 2 3.05 2.81 0.42 o 1 9 2 10.45 9.15 0.85 o 2 9 2 0.11 0.04 0.34 o 3 9 2 5.79 7.60 0.72 o 4 9 2 0.38 0.02 0.28 o 0 10 2 0.61 0.32 0.40 o -9 0 3 0.18 -0.21 0.49 o -7 0 3 25.94 27.43 1.06 o -5 0 3 147.59 175.13 2.63 o -3 0 3 1.13 0.28 0.15 o -1 0 3 1311.11 1244.31 9.36 o 1 0 3 3298.78 3010.16 24.94 o 3 0 3 462.30 479.90 3.95 o 5 0 3 139.58 151.43 1.79 o 7 0 3 8.47 10.41 0.56 o 9 0 3 8.49 9.27 1.15 o -9 1 3 4.36 5.70 0.58 o -8 1 3 0.66 -0.03 0.34 o -7 1 3 5.86 6.05 0.70 o -6 1 3 129.55 123.70 1.34 o -5 1 3 34.91 30.12 0.81 o -4 1 3 38.30 36.73 0.54 o -3 1 3 26.55 28.23 0.40 o -2 1 3 106.75 126.31 0.92 o -1 1 3 109.37 90.38 0.65 o 0 1 3 794.56 831.11 4.00 o 1 1 3 600.12 597.07 2.98 o 2 1 3 50.75 46.94 0.48 o 3 1 3 495.48 505.47 2.71 o 4 1 3 425.09 455.48 2.61 o 5 1 3 0.73 0.04 0.13 o 6 1 3 33.39 36.06 0.63 o 7 1 3 44.27 45.68 0.84 o 8 1 3 5.14 6.38 0.42 o 9 1 3 5.49 4.22 0.97 o -9 2 3 0.11 0.06 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