#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:45:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181091 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/71/2217152.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_2217152_Fobs loop_ _publ_author_name 'Nguyen, Quang Trung' 'Jeong, Jong Hwa' _publ_section_title ; Bis(3,5-dimethylpyrazol-1-yl)acetic acid ; _journal_coeditor_code KJ2077 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o319 _journal_volume 64 _journal_year 2008 _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 114.576 _cell_angle_gamma 90.000 _cell_length_a 8.4317 _cell_length_b 18.8569 _cell_length_c 8.6083 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8266 _cod_data_source_file kj2077Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bdmpzaH' _shelx_refln_list_code 4 _shelx_f_calc_maximum 104.91 _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 1775.98 1985.33 35.52 o 3 0 0 1403.34 1464.84 17.31 o 4 0 0 7.59 0.47 1.88 o 5 0 0 969.02 1209.65 16.66 o 6 0 0 109.65 96.45 2.76 o 7 0 0 100.52 105.15 3.27 o 8 0 0 22.80 21.62 1.02 o 9 0 0 229.51 264.29 6.87 o 1 1 0 318.54 294.20 3.87 o 2 1 0 11006.22 10822.19 128.13 o 3 1 0 3.73 0.36 1.45 o 4 1 0 359.19 423.02 7.37 o 5 1 0 196.52 220.64 5.69 o 6 1 0 49.42 56.41 1.80 o 7 1 0 565.71 577.68 11.58 o 8 1 0 10.67 10.54 0.93 o 9 1 0 4.06 1.13 4.53 o 1 2 0 127.58 122.16 2.30 o 2 2 0 3497.27 3361.24 51.90 o 3 2 0 1283.51 1218.00 14.92 o 4 2 0 167.47 156.04 4.35 o 5 2 0 155.82 201.97 5.37 o 6 2 0 15.26 18.36 0.80 o 7 2 0 7.88 8.44 0.87 o 8 2 0 4.47 3.76 0.91 o 9 2 0 34.16 37.32 1.34 o 1 3 0 1879.55 1796.41 30.50 o 2 3 0 5284.08 5425.62 75.31 o 3 3 0 385.56 384.17 6.36 o 4 3 0 276.07 250.91 5.55 o 5 3 0 297.52 285.73 6.70 o 6 3 0 15.05 18.89 0.83 o 7 3 0 7.68 7.92 0.88 o 8 3 0 53.82 52.00 1.62 o 9 3 0 0.01 0.98 3.91 o 0 4 0 1912.08 1899.67 31.92 o 1 4 0 860.87 807.26 9.77 o 2 4 0 2623.52 2642.45 46.84 o 3 4 0 148.30 142.09 3.71 o 4 4 0 2345.11 2518.59 29.23 o 5 4 0 614.29 563.41 9.99 o 6 4 0 144.84 136.96 3.91 o 7 4 0 79.47 76.39 2.59 o 8 4 0 20.44 22.68 1.10 o 9 4 0 0.67 1.07 4.26 o 2 5 0 48.21 54.70 1.70 o 3 5 0 83.18 98.07 2.42 o 4 5 0 1210.92 1196.65 15.99 o 5 5 0 41.08 34.94 0.85 o 6 5 0 128.80 141.60 4.14 o 7 5 0 179.34 151.20 4.64 o 8 5 0 72.67 80.69 2.63 o 9 5 0 0.05 1.14 4.57 o 0 6 0 4818.95 4668.61 68.06 o 1 6 0 2477.12 2367.21 43.86 o 2 6 0 10.13 14.17 0.43 o 3 6 0 1118.63 1115.80 14.52 o 4 6 0 422.08 376.33 7.41 o 5 6 0 747.18 766.96 12.49 o 6 6 0 167.14 162.28 4.43 o 7 6 0 6.31 3.96 0.91 o 8 6 0 32.53 30.58 1.23 o 1 7 0 4639.74 4437.54 70.02 o 2 7 0 958.93 1012.29 13.16 o 3 7 0 1309.04 1396.51 17.64 o 4 7 0 8.68 8.02 0.59 o 5 7 0 10.08 11.49 0.82 o 6 7 0 0.85 0.94 3.74 o 7 7 0 0.30 0.22 0.89 o 8 7 0 33.95 33.16 1.31 o 0 8 0 155.40 168.61 3.96 o 1 8 0 364.42 324.58 5.87 o 2 8 0 161.13 191.69 4.62 o 3 8 0 1.86 0.49 1.97 o 4 8 0 102.66 122.30 3.19 o 5 8 0 1418.04 1462.13 20.27 o 6 8 0 1001.70 980.27 16.24 o 7 8 0 215.39 222.48 5.85 o 8 8 0 2.79 1.10 4.38 o 1 9 0 790.30 725.92 10.51 o 2 9 0 914.55 956.17 13.22 o 3 9 0 289.58 235.52 5.57 o 4 9 0 82.48 93.36 2.98 o 5 9 0 447.85 453.86 9.59 o 6 9 0 392.12 400.70 9.76 o 7 9 0 35.19 36.54 1.33 o 8 9 0 63.06 57.53 1.94 o 0 10 0 22.86 16.82 0.56 o 1 10 0 1547.90 1617.57 20.00 o 2 10 0 196.89 241.84 5.71 o 3 10 0 14.96 13.65 0.59 o 4 10 0 166.86 155.16 3.85 o 5 10 0 67.28 66.14 2.11 o 6 10 0 19.31 20.73 1.06 o 7 10 0 105.68 118.28 3.69 o 8 10 0 86.28 79.15 2.45 o 1 11 0 252.92 244.37 5.78 o 2 11 0 217.15 209.98 5.50 o 3 11 0 69.03 78.88 2.64 o 4 11 0 3.79 0.69 2.77 o 5 11 0 1.99 1.85 0.74 o 6 11 0 2.35 3.30 0.85 o 7 11 0 2.34 1.48 1.00 o 8 11 0 49.39 48.96 1.53 o 0 12 0 361.06 364.49 7.43 o 1 12 0 81.76 107.81 2.99 o 2 12 0 196.74 181.00 5.28 o 3 12 0 86.66 97.99 3.09 o 4 12 0 110.93 121.90 3.66 o 5 12 0 3.99 5.35 0.78 o 6 12 0 4.75 5.01 0.85 o 7 12 0 4.25 0.93 3.74 o 1 13 0 2.30 2.22 0.58 o 2 13 0 26.32 28.80 0.97 o 3 13 0 5.07 11.98 0.71 o 4 13 0 72.13 74.88 2.29 o 5 13 0 20.10 18.80 0.92 o 6 13 0 30.19 31.93 1.17 o 7 13 0 35.68 32.71 1.28 o 0 14 0 540.53 531.96 10.11 o 1 14 0 379.44 386.04 8.22 o 2 14 0 0.52 0.64 2.57 o 3 14 0 55.92 62.64 1.91 o 4 14 0 0.26 0.77 3.10 o 5 14 0 81.31 77.20 2.64 o 6 14 0 6.22 9.93 1.00 o 7 14 0 29.14 30.27 1.25 o 1 15 0 21.70 16.37 0.91 o 2 15 0 24.78 27.93 0.98 o 3 15 0 141.18 143.08 4.15 o 4 15 0 229.14 224.18 5.46 o 5 15 0 13.70 10.09 0.95 o 6 15 0 26.66 28.13 1.20 o 0 16 0 281.00 277.68 7.50 o 1 16 0 375.35 401.20 9.15 o 2 16 0 83.64 82.00 2.78 o 3 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