#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:25:46 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181235 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/13/2231315.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_2231315_Fobs loop_ _publ_author_name 'Rathore, R. S.' 'Narasimhamurthy, T.' 'Ragavan, R. Venkat' 'Vijayakumar, V.' 'Sarveswari, S.' _publ_section_title ; 3-Ethyl-4-methyl-1H-pyrazol-2-ium-5-olate ; _journal_coeditor_code SU2287 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2129 _journal_volume 67 _journal_year 2011 _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 113.232 _cell_angle_gamma 90.000 _cell_length_a 9.1299 _cell_length_b 7.1600 _cell_length_c 11.3738 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file su2287Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C6 H10 N2 O in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.75 _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' '-x , -y , -z' ' x , 1/2-y , 1/2 + z' 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 1 0 0 3808.77 3366.97 17.69 o 2 0 0 472.67 429.12 3.97 o 3 0 0 997.43 1033.10 8.44 o 4 0 0 1.43 -0.68 0.68 o 5 0 0 317.69 290.40 3.83 o 6 0 0 182.34 195.31 3.47 o 7 0 0 20.67 27.47 1.86 o 8 0 0 15.68 11.80 1.86 o 9 0 0 5.43 8.94 2.25 o 10 0 0 8.87 12.63 3.10 o 1 1 0 1987.51 1821.59 5.15 o 2 1 0 7013.95 6246.80 19.58 o 3 1 0 2054.03 1811.88 7.68 o 4 1 0 112.12 121.13 1.57 o 5 1 0 5.24 5.23 0.65 o 6 1 0 11.50 8.60 0.81 o 7 1 0 20.22 18.70 1.23 o 8 1 0 24.32 23.91 1.61 o 9 1 0 3.11 4.53 1.61 o 10 1 0 0.65 2.24 2.60 o 0 2 0 26.92 28.47 0.73 o 1 2 0 1567.90 1464.96 5.03 o 2 2 0 741.24 712.86 3.06 o 3 2 0 0.66 0.15 0.35 o 4 2 0 706.80 652.12 3.84 o 5 2 0 212.53 211.64 2.58 o 6 2 0 1.29 0.67 0.63 o 7 2 0 3.78 3.78 1.01 o 8 2 0 6.00 3.86 1.17 o 9 2 0 0.02 -0.79 1.39 o 10 2 0 0.21 -1.72 1.74 o 1 3 0 9.71 11.19 0.48 o 2 3 0 91.99 118.52 1.19 o 3 3 0 160.38 180.46 1.64 o 4 3 0 49.26 56.17 1.16 o 5 3 0 0.31 0.59 0.53 o 6 3 0 218.66 213.10 2.54 o 7 3 0 6.95 6.89 1.28 o 8 3 0 8.94 5.50 1.53 o 9 3 0 11.35 13.63 2.57 o 0 4 0 186.27 198.63 2.79 o 1 4 0 34.36 28.35 0.76 o 2 4 0 15.57 14.82 0.62 o 3 4 0 6.97 4.65 0.55 o 4 4 0 2.59 2.59 0.56 o 5 4 0 0.55 0.83 0.63 o 6 4 0 0.68 0.13 0.89 o 7 4 0 3.25 0.59 1.15 o 8 4 0 26.09 25.12 2.36 o 9 4 0 1.35 0.56 2.01 o 1 5 0 19.53 19.07 0.76 o 2 5 0 15.43 13.02 0.70 o 3 5 0 143.36 147.94 1.85 o 4 5 0 10.43 9.44 0.92 o 5 5 0 1.14 0.77 0.95 o 6 5 0 1.22 2.06 1.15 o 7 5 0 1.12 -0.84 1.58 o 8 5 0 0.79 0.45 2.05 o 0 6 0 0.24 -0.81 0.81 o 1 6 0 18.15 18.73 0.88 o 2 6 0 0.04 -0.11 0.65 o 3 6 0 5.99 4.85 0.95 o 4 6 0 0.00 -0.93 1.05 o 5 6 0 9.07 6.10 1.50 o 6 6 0 3.02 1.54 1.61 o 7 6 0 3.11 4.30 3.02 o 1 7 0 13.24 13.61 1.33 o 2 7 0 1.27 -0.07 1.05 o 3 7 0 1.68 0.30 1.26 o 4 7 0 1.32 1.36 1.53 o 5 7 0 0.00 0.87 2.00 o 6 7 0 2.48 4.70 2.26 o 0 8 0 2.41 3.39 4.77 o 1 8 0 0.01 0.48 1.60 o 2 8 0 3.83 6.19 2.11 o 3 8 0 9.69 9.15 2.01 o 4 8 0 1.83 0.41 2.21 o -10 1 1 7.58 5.63 2.51 o -9 1 1 1.23 0.57 1.54 o -8 1 1 3.21 2.07 1.04 o -7 1 1 9.43 8.72 0.85 o -6 1 1 3.60 2.26 0.61 o -5 1 1 286.37 300.32 2.72 o -4 1 1 68.73 79.68 1.25 o -3 1 1 3.27 2.49 0.44 o -2 1 1 2908.60 2668.95 8.40 o -1 1 1 878.74 813.14 2.53 o 0 1 1 715.20 630.03 2.02 o 1 1 1 1609.29 1521.20 5.05 o 2 1 1 3908.44 3617.22 15.30 o 3 1 1 259.46 272.31 2.26 o 4 1 1 309.53 301.70 3.39 o 5 1 1 38.00 43.52 1.32 o 6 1 1 30.51 23.79 1.21 o 7 1 1 8.06 7.60 1.05 o 8 1 1 6.04 6.68 1.38 o 9 1 1 3.87 2.03 1.41 o -10 2 1 4.15 -0.52 1.60 o -9 2 1 1.30 1.52 2.13 o -8 2 1 5.21 6.26 1.07 o -7 2 1 63.69 66.39 1.72 o -6 2 1 8.72 7.31 0.74 o -5 2 1 153.21 137.25 1.69 o -4 2 1 281.06 271.48 2.07 o -3 2 1 97.45 101.90 1.10 o -2 2 1 101.56 101.83 0.96 o -1 2 1 927.09 883.36 3.08 o 0 2 1 0.33 0.94 0.28 o 1 2 1 1570.98 1582.41 5.48 o 2 2 1 51.32 50.27 0.82 o 3 2 1 1120.89 1122.16 5.14 o 4 2 1 1381.39 1289.94 6.25 o 5 2 1 11.97 8.83 0.73 o 6 2 1 11.11 10.80 0.96 o 7 2 1 0.05 0.56 0.98 o 8 2 1 0.78 0.56 1.31 o 9 2 1 0.13 -1.29 1.81 o -10 3 1 0.04 -1.70 1.70 o -9 3 1 8.21 8.45 1.77 o -8 3 1 27.39 28.34 2.04 o -7 3 1 11.60 9.60 1.15 o -6 3 1 9.30 7.08 0.74 o -5 3 1 16.38 18.24 0.81 o -4 3 1 4.18 3.12 0.51 o -3 3 1 14.90 11.16 0.56 o -2 3 1 34.97 25.78 0.62 o -1 3 1 1.19 -0.31 0.31 o 0 3 1 730.36 720.88 3.31 o 1 3 1 1367.40 1268.86 4.72 o 2 3 1 128.00 127.02 1.34 o 3 3 1 31.94 31.79 0.88 o 4 3 1 63.58 61.26 1.30 o 5 3 1 47.86 49.45 1.21 o 6 3 1 207.16 217.06 2.55 o 7 3 1 27.12 29.13 1.69 o 8 3 1 9.18 5.55 1.57 o 9 3 1 1.05 -1.05 1.93 o -9 4 1 14.67 12.18 2.37 o -8 4 1 4.36 2.13 1.67 o -7 4 1 62.40 59.08 2.58 o -6 4 1 75.11 67.85 2.02 o -5 4 1 5.25 7.85 0.73 o -4 4 1 20.25 22.88 0.88 o -3 4 1 0.31 -0.06 0.42 o -2 4 1 207.82 187.76 1.57 o -1 4 1 80.85 95.47 1.12 o 0 4 1 18.34 20.62 0.69 o 1 4 1 305.68 317.24 2.22 o 2 4 1 3.39 8.96 0.58 o 3 4 1 29.27 22.42 0.88 o 4 4 1 17.49 17.96 0.86 o 5 4 1 71.09 74.22 1.74 o 6 4 1 0.43 -0.95 0.95 o 7 4 1 20.08 20.93 1.87 o 8 4 1 18.36 18.23 2.54 o -8 5 1 10.84 9.47 2.22 o -7 5 1 15.47 12.95 1.82 o -6 5 1 0.01 0.54 1.08 o -5 5 1 87.97 88.16 2.43 o -4 5 1 18.39 16.67 0.95 o -3 5 1 1.07 0.74 0.54 o -2 5 1 2.27 3.14 0.52 o -1 5 1 112.59 124.89 1.52 o 0 5 1 15.19 14.47 0.72 o 1 5 1 3.05 4.36 0.56 o 2 5 1 7.33 10.84 0.68 o 3 5 1 22.38 21.78 1.01 o 4 5 1 68.12 66.82 2.40 o 5 5 1 21.97 26.82 1.55 o 6 5 1 5.63 2.77 1.34 o 7 5 1 9.88 7.52 3.17 o 8 5 1 2.20 0.07 2.10 o -7 6 1 0.92 1.26 1.80 o -6 6 1 3.50 5.78 1.82 o -5 6 1 2.65 -0.22 1.32 o -4 6 1 6.41 6.42 1.17 o -3 6 1 0.16 0.69 0.78 o -2 6 1 51.94 47.19 1.46 o -1 6 1 19.10 21.20 0.94 o 0 6 1 2.27 1.50 0.63 o 1 6 1 11.18 10.08 0.82 o 2 6 1 143.03 139.02 2.20 o 3 6 1 15.57 15.45 1.26 o 4 6 1 6.05 5.22 1.25 o 5 6 1 13.41 8.66 1.58 o 6 6 1 5.29 7.54 2.11 o 7 6 1 8.02 14.64 2.62 o -6 7 1 2.89 3.03 2.15 o -5 7 1 10.91 14.32 2.42 o -4 7 1 12.21 15.97 1.93 o -3 7 1 10.03 9.76 1.47 o -2 7 1 6.31 5.52 1.26 o -1 7 1 0.86 0.91 1.11 o 0 7 1 12.38 12.18 1.33 o 1 7 1 0.09 0.51 1.06 o 2 7 1 4.80 3.45 1.19 o 3 7 1 4.47 4.62 1.44 o 4 7 1 24.57 29.93 3.34 o 5 7 1 17.57 14.04 2.62 o -4 8 1 4.17 8.73 2.84 o -3 8 1 11.08 13.03 2.50 o -2 8 1 6.07 5.91 2.10 o -1 8 1 0.02 -1.76 1.76 o 0 8 1 18.15 17.80 2.75 o 1 8 1 4.13 3.89 2.17 o 2 8 1 2.30 1.30 1.79 o 3 8 1 4.23 4.77 2.15 o 4 8 1 6.06 6.01 2.63 o -10 0 2 26.35 32.68 3.92 o -9 0 2 0.04 0.88 3.23 o -8 0 2 2.89 1.60 1.50 o -7 0 2 59.73 66.92 2.53 o -6 0 2 10.47 11.93 1.09 o -5 0 2 113.84 103.61 2.16 o -4 0 2 190.13 224.09 2.80 o -3 0 2 183.10 203.82 1.86 o -2 0 2 431.97 394.48 2.09 o -1 0 2 3469.43 3171.50 32.66 o 0 0 2 144.82 156.20 1.74 o 1 0 2 418.48 426.64 2.75 o 2 0 2 685.16 669.61 4.94 o 3 0 2 99.11 94.17 2.18 o 4 0 2 7.62 5.45 0.99 o 5 0 2 104.87 120.59 3.08 o 6 0 2 81.39 79.52 3.23 o 7 0 2 58.31 58.44 3.86 o 8 0 2 1.99 -0.09 2.04 o 9 0 2 10.21 8.38 5.00 o -10 1 2 0.09 -1.15 1.69 o -9 1 2 22.55 20.78 2.08 o -8 1 2 19.06 20.27 1.30 o -7 1 2 1.79 2.09 0.64 o -6 1 2 8.08 8.78 0.74 o -5 1 2 28.10 27.52 0.90 o -4 1 2 173.95 166.65 1.66 o -3 1 2 754.82 727.41 2.94 o -2 1 2 48.71 64.67 0.58 o -1 1 2 632.54 634.98 2.15 o 0 1 2 417.79 387.76 1.62 o 1 1 2 1061.50 977.36 3.83 o 2 1 2 111.92 98.34 1.12 o 3 1 2 94.34 93.07 1.38 o 4 1 2 2.46 2.46 0.56 o 5 1 2 77.78 73.75 1.77 o 6 1 2 0.15 -0.61 0.75 o 7 1 2 1.21 1.33 1.12 o 8 1 2 7.31 7.95 1.51 o 9 1 2 2.09 0.72 1.58 o -10 2 2 1.70 -0.45 1.58 o -9 2 2 22.44 22.42 2.05 o -8 2 2 9.75 7.44 1.15 o -7 2 2 17.60 20.91 0.95 o -6 2 2 143.01 130.00 1.79 o -5 2 2 10.38 14.41 0.73 o -4 2 2 0.99 1.92 0.41 o -3 2 2 92.02 94.30 1.04 o -2 2 2 603.19 559.91 2.22 o -1 2 2 403.40 415.59 1.80 o 0 2 2 27.47 22.97 0.52 o 1 2 2 72.31 67.84 0.77 o 2 2 2 257.96 255.35 1.85 o 3 2 2 131.20 126.99 1.47 o 4 2 2 183.84 172.84 1.89 o 5 2 2 77.40 83.53 1.59 o 6 2 2 18.81 16.53 1.08 o 7 2 2 0.19 0.84 1.12 o 8 2 2 3.06 2.65 1.58 o 9 2 2 0.57 4.55 2.11 o -10 3 2 6.95 7.02 1.88 o -9 3 2 41.93 43.04 2.71 o -8 3 2 0.08 -1.15 1.15 o -7 3 2 41.95 46.63 1.71 o -6 3 2 1.11 0.35 0.56 o -5 3 2 71.23 81.28 1.36 o -4 3 2 255.52 233.93 2.13 o -3 3 2 0.01 -0.31 0.31 o -2 3 2 0.12 1.01 0.30 o -1 3 2 670.19 674.21 2.92 o 0 3 2 2.87 1.21 0.34 o 1 3 2 5.95 2.38 0.35 o 2 3 2 260.52 298.59 2.19 o 3 3 2 337.63 356.55 2.48 o 4 3 2 3.53 4.40 0.73 o 5 3 2 133.38 146.66 1.92 o 6 3 2 20.15 16.97 1.16 o 7 3 2 31.26 32.45 2.13 o 8 3 2 1.29 -0.35 1.70 o -9 4 2 5.14 6.22 1.73 o -8 4 2 1.43 -0.77 1.49 o -7 4 2 91.36 91.79 2.96 o -6 4 2 9.18 7.87 0.87 o -5 4 2 52.80 49.02 1.31 o -4 4 2 5.18 3.02 0.51 o -3 4 2 253.74 255.44 1.87 o -2 4 2 19.99 27.28 0.73 o -1 4 2 4.92 3.79 0.42 o 0 4 2 173.23 186.54 1.59 o 1 4 2 13.44 10.98 0.53 o 2 4 2 56.60 60.64 1.18 o 3 4 2 47.91 39.36 1.16 o 4 4 2 19.25 21.67 1.02 o 5 4 2 155.69 165.60 2.48 o 6 4 2 76.91 76.00 2.89 o 7 4 2 9.10 10.75 2.41 o 8 4 2 22.58 23.02 3.50 o -9 5 2 1.38 1.37 2.11 o -8 5 2 7.42 3.82 2.14 o -7 5 2 13.28 15.42 2.24 o -6 5 2 3.11 0.76 1.21 o -5 5 2 80.24 72.79 1.94 o -4 5 2 92.20 73.54 1.50 o -3 5 2 39.19 32.00 0.92 o -2 5 2 48.06 50.72 1.07 o -1 5 2 2.55 3.76 0.51 o 0 5 2 75.15 68.41 1.22 o 1 5 2 9.78 12.21 0.73 o 2 5 2 27.78 32.01 1.12 o 3 5 2 48.94 52.40 1.55 o 4 5 2 34.87 24.06 1.29 o 5 5 2 1.12 1.39 1.14 o 6 5 2 20.63 21.28 2.23 o 7 5 2 21.28 24.97 3.45 o -8 6 2 4.92 6.98 2.28 o -7 6 2 0.63 0.58 2.40 o -6 6 2 30.05 29.65 2.77 o -5 6 2 23.99 22.93 2.25 o -4 6 2 25.37 28.69 1.62 o -3 6 2 226.59 234.72 3.08 o -2 6 2 51.21 45.25 1.91 o -1 6 2 32.55 38.82 1.19 o 0 6 2 25.18 21.83 0.98 o 1 6 2 65.04 63.79 1.62 o 2 6 2 8.63 6.80 0.98 o 3 6 2 1.38 1.38 1.11 o 4 6 2 23.53 24.92 1.95 o 5 6 2 1.52 3.24 1.82 o 6 6 2 2.85 6.18 2.19 o -6 7 2 14.25 18.00 3.67 o -5 7 2 16.07 12.33 2.40 o -4 7 2 23.21 23.91 2.72 o -3 7 2 19.12 20.18 2.04 o -2 7 2 11.57 10.64 1.50 o -1 7 2 219.61 229.94 4.08 o 0 7 2 127.05 129.11 2.75 o 1 7 2 2.56 0.67 1.19 o 2 7 2 23.28 22.17 1.78 o 3 7 2 6.94 7.97 1.78 o 4 7 2 0.01 -0.61 1.71 o 5 7 2 0.80 4.40 2.16 o -4 8 2 12.28 12.10 2.57 o -3 8 2 37.92 40.51 3.38 o -2 8 2 44.26 44.63 3.17 o -1 8 2 12.64 9.46 2.00 o 0 8 2 6.15 5.88 1.90 o 1 8 2 38.18 47.40 2.79 o 2 8 2 30.35 31.45 2.67 o 3 8 2 0.09 -1.93 2.04 o -10 1 3 1.95 0.54 1.73 o -9 1 3 16.15 21.85 2.05 o -8 1 3 84.01 87.91 2.13 o -7 1 3 0.71 0.38 0.59 o -6 1 3 65.40 67.13 1.25 o -5 1 3 4.19 3.99 0.43 o -4 1 3 15.98 15.76 0.50 o -3 1 3 191.80 181.31 1.21 o -2 1 3 1551.71 1566.97 5.82 o -1 1 3 758.26 699.01 3.37 o 0 1 3 88.97 108.14 0.90 o 1 1 3 9.44 5.94 0.35 o 2 1 3 4.54 6.26 0.45 o 3 1 3 65.05 71.87 1.16 o 4 1 3 80.07 71.24 1.36 o 5 1 3 11.42 13.10 0.96 o 6 1 3 77.98 81.05 2.26 o 7 1 3 7.61 11.14 1.37 o 8 1 3 0.23 -0.23 1.45 o 9 1 3 1.78 2.17 2.30 o -10 2 3 15.25 11.73 1.98 o -9 2 3 24.80 21.95 1.91 o -8 2 3 7.85 10.01 1.17 o -7 2 3 28.63 30.31 1.05 o -6 2 3 139.49 147.75 1.66 o -5 2 3 79.03 73.28 1.01 o -4 2 3 12.11 11.20 0.46 o -3 2 3 96.59 92.29 0.92 o -2 2 3 75.02 87.77 0.84 o -1 2 3 28.64 21.94 0.48 o 0 2 3 537.74 570.34 2.35 o 1 2 3 4.30 4.51 0.38 o 2 2 3 38.48 42.41 0.89 o 3 2 3 50.69 46.45 1.02 o 4 2 3 174.87 173.38 1.95 o 5 2 3 11.19 12.32 0.84 o 6 2 3 17.04 18.11 1.22 o 7 2 3 0.58 0.61 1.15 o 8 2 3 3.22 1.75 2.18 o -10 3 3 0.63 3.02 1.69 o -9 3 3 7.93 8.55 1.78 o -8 3 3 8.75 10.18 1.33 o -7 3 3 128.62 138.11 2.14 o -6 3 3 5.03 5.13 0.61 o -5 3 3 182.25 181.49 1.67 o -4 3 3 124.01 142.49 1.41 o -3 3 3 3.12 4.06 0.39 o -2 3 3 5.60 8.39 0.39 o -1 3 3 4.51 5.25 0.34 o 0 3 3 41.15 47.85 0.99 o 1 3 3 22.37 26.51 0.72 o 2 3 3 34.57 37.30 0.87 o 3 3 3 43.21 38.74 1.00 o 4 3 3 13.84 17.55 0.95 o 5 3 3 21.37 18.58 1.05 o 6 3 3 1.56 1.20 1.09 o 7 3 3 25.15 23.92 2.37 o 8 3 3 18.53 22.80 3.78 o -9 4 3 0.05 1.97 1.56 o -8 4 3 17.44 18.80 4.00 o -7 4 3 8.32 6.93 1.31 o -6 4 3 0.27 1.77 0.74 o -5 4 3 53.56 53.90 1.22 o -4 4 3 4.41 4.00 0.47 o -3 4 3 103.68 104.26 1.29 o -2 4 3 145.30 153.14 1.40 o -1 4 3 7.77 8.31 0.49 o 0 4 3 305.88 341.59 2.19 o 1 4 3 137.77 124.56 1.49 o 2 4 3 106.70 116.43 1.54 o 3 4 3 5.14 6.83 0.72 o 4 4 3 0.11 0.22 0.68 o 5 4 3 66.02 62.12 2.12 o 6 4 3 19.72 18.01 1.96 o 7 4 3 16.87 18.58 2.54 o 8 4 3 0.06 -0.15 2.21 o -9 5 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