#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:28:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181051 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/31/2213178.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_2213178_Fobs loop_ _publ_author_name 'Kettmann, Viktor' 'Sv\H-pyrazol-1-yl]oxoacetate ; _journal_coeditor_code BT2337 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2607 _journal_page_last o2608 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.020 _cell_angle_gamma 90.000 _cell_length_a 17.1330 _cell_length_b 17.0620 _cell_length_c 20.1300 _exptl_crystal_F_000 2336.00 _reflns_d_resolution_high 0.7694 _cod_data_source_file bt2337IIIsup2.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\XSCANS\OXAL in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 635.85 _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, z+1/2' 'x+1/2, y+1/2, 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 14475.95 14895.26 124.89 o 4 0 0 112380.48 112128.18 484.36 o 6 0 0 89295.68 88517.45 459.69 o 8 0 0 16298.98 16121.34 212.95 o 10 0 0 4528.13 4763.90 122.61 o 12 0 0 585.91 558.00 37.20 o 14 0 0 1.90 3.80 36.82 o 16 0 0 101.55 117.67 40.62 o 18 0 0 19.51 -22.78 42.51 o 20 0 0 210.37 231.55 47.83 o 22 0 0 5.81 7.59 52.00 o 1 1 0 60.74 -3.80 3.80 o 3 1 0 19449.89 19061.96 123.87 o 5 1 0 38164.25 39750.93 216.21 o 7 1 0 18086.54 18460.87 334.04 o 9 1 0 9401.34 9244.97 116.74 o 11 1 0 200.71 226.03 22.00 o 13 1 0 1055.09 1000.41 31.26 o 15 1 0 12.01 106.11 36.06 o 17 1 0 134.53 156.76 29.66 o 19 1 0 14.01 25.02 30.57 o 21 1 0 0.60 -3.68 34.35 o 0 2 0 1559.28 1533.56 44.41 o 2 2 0 12111.72 10313.56 122.99 o 4 2 0 12059.82 10249.03 153.74 o 6 2 0 13964.52 13597.05 191.69 o 8 2 0 9130.18 8992.57 165.12 o 10 2 0 366.40 315.06 29.23 o 12 2 0 67.05 60.73 32.27 o 14 2 0 453.68 387.19 41.00 o 16 2 0 106.00 174.61 36.44 o 18 2 0 106.66 91.10 42.89 o 20 2 0 10.71 -15.18 47.83 o 22 2 0 11.48 49.35 50.49 o 1 3 0 40786.27 40544.40 250.53 o 3 3 0 1885.22 1784.09 53.90 o 5 3 0 2231.50 2421.81 74.78 o 7 3 0 4713.15 4839.82 123.37 o 9 3 0 353.82 345.43 29.23 o 11 3 0 549.45 595.96 34.54 o 13 3 0 142.16 193.59 36.06 o 15 3 0 347.01 341.63 41.38 o 17 3 0 0.15 -30.37 42.13 o 19 3 0 9.08 -30.37 44.41 o 21 3 0 26.59 64.53 46.69 o 0 4 0 13017.69 14276.52 171.96 o 2 4 0 16656.46 16144.12 184.86 o 4 4 0 315.86 239.14 23.53 o 6 4 0 10646.12 10731.11 177.27 o 8 4 0 4397.95 4460.23 121.09 o 10 4 0 1274.92 1332.37 48.21 o 12 4 0 379.38 375.80 35.30 o 14 4 0 41.60 41.76 36.06 o 16 4 0 124.88 144.25 39.10 o 18 4 0 39.82 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713.95 785.76 29.61 o 2 8 0 20103.96 20513.24 234.21 o 4 8 0 5987.98 6103.87 136.27 o 6 8 0 2608.00 2698.91 85.41 o 8 8 0 661.97 508.66 34.16 o 10 8 0 145.83 125.27 33.78 o 12 8 0 514.58 512.45 41.38 o 14 8 0 28.69 7.59 36.44 o 16 8 0 121.64 34.16 44.41 o 18 8 0 90.47 98.69 45.17 o 20 8 0 7.77 22.78 48.21 o 1 9 0 2360.94 2941.85 96.80 o 3 9 0 2220.65 2330.71 74.02 o 5 9 0 329.64 303.67 26.95 o 7 9 0 831.45 812.33 34.54 o 9 9 0 326.20 280.90 35.30 o 11 9 0 495.39 493.47 40.62 o 13 9 0 736.16 755.39 45.17 o 15 9 0 89.33 87.31 43.27 o 17 9 0 120.78 106.29 45.93 o 19 9 0 3.49 56.94 46.31 o 0 10 0 254.70 265.72 28.47 o 2 10 0 432.72 413.76 31.51 o 4 10 0 1687.64 1799.27 64.91 o 6 10 0 113.04 94.90 28.47 o 8 10 0 64.29 121.47 30.75 o 10 10 0 50.65 37.96 35.68 o 12 10 0 88.30 94.90 39.10 o 14 10 0 115.17 151.84 40.24 o 16 10 0 34.71 -22.78 45.17 o 18 10 0 22.83 113.88 48.97 o 1 11 0 43.91 34.16 30.37 o 3 11 0 51.45 26.57 30.75 o 5 11 0 317.07 440.33 33.02 o 7 11 0 79.93 72.12 30.75 o 9 11 0 422.40 440.33 36.06 o 11 11 0 13.44 68.33 35.30 o 13 11 0 82.42 113.88 39.10 o 15 11 0 295.17 398.57 49.73 o 17 11 0 70.59 53.14 51.25 o 19 11 0 11.12 64.53 50.11 o 0 12 0 861.46 945.19 40.62 o 2 12 0 163.38 216.37 36.06 o 4 12 0 307.52 318.86 39.10 o 6 12 0 187.53 242.94 33.02 o 8 12 0 275.73 227.76 39.86 o 10 12 0 28.27 11.39 36.06 o 12 12 0 164.28 261.92 40.24 o 14 12 0 337.23 379.59 48.21 o 16 12 0 9.54 72.12 47.07 o 18 12 0 35.18 -18.98 48.21 o 1 13 0 1532.45 1757.52 53.14 o 3 13 0 10.54 41.76 36.06 o 5 13 0 17.94 30.37 31.51 o 7 13 0 42.18 18.98 34.16 o 9 13 0 86.97 60.73 35.68 o 11 13 0 53.94 30.37 41.00 o 13 13 0 132.19 178.41 43.65 o 15 13 0 104.63 83.51 49.35 o 17 13 0 11.80 -3.80 53.14 o 0 14 0 32.16 0.00 35.68 o 2 14 0 192.36 182.20 38.34 o 4 14 0 11.38 -15.18 39.86 o 6 14 0 233.29 235.35 39.86 o 8 14 0 49.35 72.12 36.06 o 10 14 0 15.22 26.57 38.34 o 12 14 0 325.89 326.45 48.59 o 14 14 0 16.67 18.98 47.45 o 16 14 0 183.79 189.80 53.52 o 1 15 0 115.06 87.31 41.38 o 3 15 0 127.88 113.88 31.51 o 5 15 0 57.45 60.73 35.30 o 7 15 0 93.17 79.71 39.86 o 9 15 0 2.28 75.92 39.10 o 11 15 0 113.24 136.65 44.79 o 13 15 0 14.83 -30.37 44.79 o 15 15 0 3.61 -37.96 52.00 o 0 16 0 0.40 22.78 38.34 o 2 16 0 159.43 132.86 39.48 o 4 16 0 80.29 140.45 42.51 o 6 16 0 21.99 45.55 39.48 o 8 16 0 237.34 254.33 44.41 o 10 16 0 0.05 -34.16 43.65 o 12 16 0 65.27 79.71 44.79 o 14 16 0 10.34 94.90 48.97 o 1 17 0 106.73 87.31 42.89 o 3 17 0 31.31 22.78 18.60 o 5 17 0 44.11 53.14 40.62 o 7 17 0 5.82 -26.57 39.48 o 9 17 0 47.40 68.33 44.03 o 11 17 0 53.71 34.16 48.21 o 13 17 0 45.37 -15.18 48.59 o 0 18 0 0.45 18.98 42.51 o 2 18 0 71.59 87.31 45.17 o 4 18 0 44.93 117.67 46.31 o 6 18 0 265.43 269.51 44.41 o 8 18 0 101.52 144.25 44.41 o 10 18 0 23.83 -18.98 45.17 o 12 18 0 3.03 0.00 49.35 o 1 19 0 0.61 -11.39 47.07 o 3 19 0 33.02 53.14 14.80 o 5 19 0 5.98 -30.37 40.24 o 7 19 0 2.84 26.57 43.27 o 9 19 0 21.44 -7.59 48.21 o 11 19 0 3.61 64.53 50.11 o 0 20 0 31.53 60.73 50.49 o 2 20 0 1.06 18.98 47.45 o 4 20 0 2.21 30.37 53.52 o 6 20 0 5.21 7.59 44.41 o 8 20 0 2.57 -37.96 50.11 o 1 21 0 5.44 -18.98 50.49 o 3 21 0 15.80 -34.16 52.76 o 5 21 0 0.16 45.55 43.65 o 7 21 0 16.58 110.08 47.45 o 0 22 0 6.99 30.37 52.38 o 2 22 0 2.77 75.92 54.28 o -21 1 1 0.28 16.01 34.45 o -19 1 1 2.40 -20.89 31.81 o -17 1 1 156.41 151.00 30.32 o -15 1 1 541.41 679.09 62.63 o -13 1 1 1136.92 1093.54 31.13 o -11 1 1 76.53 26.29 21.33 o -9 1 1 3875.39 3872.39 82.13 o -7 1 1 18593.09 19044.02 162.39 o -5 1 1 24226.56 24542.04 244.84 o -3 1 1 104916.02 100068.30 730.72 o -1 1 1 302.63 315.06 11.39 o 1 1 1 556.22 333.55 56.94 o 3 1 1 5481.83 5536.85 73.27 o 5 1 1 20655.10 21572.15 244.84 o 7 1 1 15928.39 16538.80 151.52 o 9 1 1 2846.41 2718.08 59.72 o 11 1 1 1285.13 1303.48 28.17 o 13 1 1 2944.78 2847.51 62.41 o 15 1 1 127.22 99.12 47.45 o 17 1 1 554.73 468.40 32.93 o 19 1 1 76.02 70.15 31.81 o 21 1 1 10.16 27.20 33.66 o -22 2 1 23.05 -30.37 53.52 o -20 2 1 1.13 53.14 43.65 o -18 2 1 9.41 -30.37 44.03 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