#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/36/2233668.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_2233668_Fobs loop_ _publ_author_name 'Trush, Elizaveta A.' 'Shishkin, Oleg V.' 'Trush, Victor A.' 'Konovalova, Irina S.' 'Sliva, Tetyana Yu.' _publ_section_title ; Tetramethylammonium dimethyl (phenylsulfonylamido)phosphate(1{-}) ; _journal_coeditor_code WN2457 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o273 _journal_volume 68 _journal_year 2012 _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 98.279 _cell_angle_gamma 90.000 _cell_length_a 15.2840 _cell_length_b 9.2690 _cell_length_c 12.1650 _exptl_crystal_F_000 724.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file wn2457Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kiev139 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.41 _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 3 1 -17 23.22 62.71 40.71 o -4 0 -16 8.55 10.86 32.39 o -2 0 -16 26.45 28.38 27.20 o 0 0 -16 68.61 151.22 49.72 o 2 0 -16 33.52 46.88 43.69 o 4 0 -16 121.53 209.36 66.76 o 6 0 -16 72.89 80.92 49.18 o 8 0 -16 3.20 22.24 52.63 o 10 0 -16 120.48 172.13 66.00 o -3 1 -16 1.58 2.70 18.11 o -1 1 -16 22.56 1.51 59.78 o 1 1 -16 44.68 60.15 37.40 o 3 1 -16 0.65 8.80 35.27 o 5 1 -16 3.45 34.99 37.85 o 7 1 -16 49.64 76.15 39.64 o 9 1 -16 7.18 11.57 36.70 o -2 2 -16 50.76 68.35 24.65 o 0 2 -16 80.73 96.27 64.38 o 2 2 -16 5.22 0.00 64.59 o 4 2 -16 37.37 75.56 37.56 o 6 2 -16 81.93 111.11 37.78 o 8 2 -16 5.36 21.76 63.33 o -1 3 -16 19.59 0.00 71.75 o 1 3 -16 34.73 3.47 63.46 o 3 3 -16 49.11 49.74 68.25 o 5 3 -16 19.18 14.99 83.27 o 7 3 -16 23.30 23.37 79.42 o 0 4 -16 4.78 0.00 65.83 o 2 4 -16 23.84 36.69 69.08 o 4 4 -16 9.21 0.00 81.15 o 6 4 -16 8.02 0.00 79.01 o -7 1 -15 60.91 85.71 24.42 o -5 1 -15 62.18 70.71 20.39 o -3 1 -15 11.82 26.20 20.26 o -1 1 -15 126.90 188.03 36.32 o 1 1 -15 163.02 201.69 35.91 o 3 1 -15 12.86 15.81 37.24 o 5 1 -15 97.82 136.14 38.52 o 7 1 -15 120.75 202.72 44.07 o 9 1 -15 2.10 31.15 41.17 o 11 1 -15 100.03 136.27 45.51 o -6 2 -15 6.49 30.91 22.66 o -4 2 -15 32.46 38.12 18.47 o -2 2 -15 31.98 29.44 28.37 o 0 2 -15 7.68 0.00 53.52 o 2 2 -15 85.91 127.86 41.44 o 4 2 -15 104.25 173.91 42.87 o 6 2 -15 25.66 68.78 43.43 o 8 2 -15 31.19 65.37 72.78 o 10 2 -15 85.32 82.64 50.10 o 12 2 -15 33.38 19.27 65.98 o -5 3 -15 6.13 8.81 17.24 o -3 3 -15 4.31 14.54 19.56 o -1 3 -15 18.11 8.25 21.47 o 1 3 -15 0.08 0.00 60.17 o 3 3 -15 12.12 19.10 58.75 o 5 3 -15 14.31 0.00 63.48 o 7 3 -15 34.77 17.49 62.83 o 9 3 -15 30.30 16.85 52.55 o 11 3 -15 39.18 89.03 67.41 o -4 4 -15 6.73 6.42 22.18 o -2 4 -15 12.53 0.00 72.91 o 0 4 -15 49.34 0.00 75.05 o 2 4 -15 61.13 107.16 76.98 o 4 4 -15 12.56 7.67 83.34 o 6 4 -15 27.42 1.92 77.23 o 8 4 -15 21.62 0.00 72.38 o 10 4 -15 25.95 1.05 74.08 o -3 5 -15 32.82 40.88 27.54 o 7 5 -15 22.61 34.55 62.64 o -8 0 -14 20.51 28.96 29.20 o -6 0 -14 74.48 107.07 30.59 o -4 0 -14 43.05 45.67 22.04 o -2 0 -14 21.91 23.47 43.49 o 0 0 -14 190.42 290.90 55.13 o 2 0 -14 39.44 59.71 49.85 o 4 0 -14 2.91 8.48 50.09 o 6 0 -14 359.50 383.01 67.64 o 8 0 -14 26.35 7.59 54.89 o 10 0 -14 96.31 158.83 60.11 o 12 0 -14 259.83 349.22 65.27 o 14 0 -14 105.00 134.59 62.87 o -9 1 -14 1.80 0.00 19.00 o -7 1 -14 2.59 6.28 19.31 o -5 1 -14 6.56 15.59 18.25 o -3 1 -14 3.79 8.58 18.46 o -1 1 -14 5.25 4.78 28.32 o 1 1 -14 15.80 20.47 34.12 o 3 1 -14 91.84 106.31 37.53 o 5 1 -14 26.04 64.92 39.47 o 7 1 -14 4.03 7.68 35.57 o 9 1 -14 46.14 54.50 40.15 o 11 1 -14 17.21 47.28 38.07 o 13 1 -14 2.20 20.03 39.48 o -8 2 -14 26.79 27.42 19.47 o -6 2 -14 57.34 65.08 18.37 o -4 2 -14 27.57 27.21 14.39 o -2 2 -14 41.62 53.38 24.02 o 0 2 -14 78.05 98.31 32.44 o 2 2 -14 142.67 143.80 34.36 o 4 2 -14 5.64 15.24 37.68 o 6 2 -14 62.49 129.55 57.52 o 8 2 -14 96.41 81.81 35.04 o 10 2 -14 15.42 35.11 39.05 o 12 2 -14 90.88 67.59 55.04 o 14 2 -14 46.93 59.79 47.30 o -7 3 -14 27.20 40.18 17.29 o -5 3 -14 15.55 26.36 16.52 o -3 3 -14 14.51 7.52 20.24 o -1 3 -14 42.69 36.62 21.16 o 1 3 -14 64.70 107.74 63.34 o 3 3 -14 85.73 103.14 63.88 o 5 3 -14 109.78 127.48 62.59 o 7 3 -14 34.63 77.05 62.47 o 9 3 -14 51.00 57.05 57.90 o 11 3 -14 99.45 100.10 67.51 o 13 3 -14 70.17 35.46 61.95 o -6 4 -14 25.25 15.69 26.76 o -4 4 -14 21.06 24.24 23.35 o -2 4 -14 25.22 26.64 36.23 o 8 4 -14 26.29 52.21 63.67 o 10 4 -14 101.77 83.96 64.78 o 12 4 -14 15.16 50.86 56.46 o -5 5 -14 37.80 13.84 27.07 o -3 5 -14 21.52 13.99 22.88 o 11 5 -14 26.92 58.73 69.57 o -4 6 -14 67.50 96.43 29.44 o -11 1 -13 24.78 26.27 18.86 o -9 1 -13 2.72 14.79 17.87 o -7 1 -13 82.97 96.75 21.91 o -5 1 -13 115.79 134.73 19.58 o -3 1 -13 4.29 12.48 14.57 o -1 1 -13 59.42 106.24 31.64 o 1 1 -13 218.61 286.04 39.44 o 3 1 -13 28.33 60.97 32.28 o 5 1 -13 97.85 106.57 37.60 o 7 1 -13 285.08 345.56 39.55 o 9 1 -13 43.49 54.51 33.87 o 11 1 -13 113.36 133.34 41.38 o 13 1 -13 209.15 238.93 40.14 o 15 1 -13 64.31 94.35 52.19 o -10 2 -13 26.46 24.37 19.27 o -8 2 -13 15.97 10.78 16.92 o -6 2 -13 15.12 12.19 16.33 o -4 2 -13 12.50 13.49 14.97 o -2 2 -13 89.25 89.20 19.09 o 0 2 -13 14.98 29.23 29.30 o 2 2 -13 18.34 40.29 32.25 o 4 2 -13 93.93 123.90 37.74 o 6 2 -13 45.77 72.88 36.25 o 8 2 -13 6.82 6.86 34.35 o 10 2 -13 51.06 76.40 35.25 o 12 2 -13 83.62 110.47 57.23 o 14 2 -13 24.18 54.19 56.38 o -9 3 -13 1.60 4.44 17.12 o -7 3 -13 6.45 9.21 17.08 o -5 3 -13 29.51 50.17 17.26 o -3 3 -13 5.38 5.68 19.66 o -1 3 -13 41.28 62.01 37.70 o 5 3 -13 70.35 76.09 63.41 o 7 3 -13 164.34 162.20 63.59 o 9 3 -13 50.45 104.47 60.55 o 11 3 -13 90.91 115.33 63.46 o 13 3 -13 102.13 84.99 58.24 o 15 3 -13 39.96 22.28 60.72 o -8 4 -13 36.85 50.05 23.18 o -6 4 -13 36.60 36.52 16.38 o -4 4 -13 14.50 18.67 14.76 o -2 4 -13 19.08 19.01 17.67 o 10 4 -13 62.23 65.64 48.47 o 12 4 -13 44.06 91.13 60.00 o 14 4 -13 41.93 27.92 56.15 o -7 5 -13 14.41 23.80 26.56 o -5 5 -13 24.46 31.60 26.14 o 11 5 -13 164.44 186.04 59.12 o 13 5 -13 13.68 0.00 65.85 o -6 6 -13 5.64 6.55 24.10 o -4 6 -13 9.77 5.12 29.49 o -5 7 -13 12.07 15.90 24.97 o -3 7 -13 72.66 107.66 35.54 o -2 8 -13 3.22 0.00 24.69 o -12 0 -12 50.50 46.38 33.42 o -10 0 -12 14.68 25.34 29.88 o -8 0 -12 113.49 144.34 32.42 o -6 0 -12 453.45 494.72 42.44 o -4 0 -12 196.16 176.49 22.76 o -2 0 -12 320.85 250.79 27.58 o 0 0 -12 774.63 858.72 65.60 o 2 0 -12 1140.49 1327.64 75.83 o 4 0 -12 61.99 19.20 44.98 o 6 0 -12 380.54 415.41 60.39 o 8 0 -12 523.27 515.83 60.85 o 10 0 -12 47.10 30.12 44.45 o 12 0 -12 74.30 130.75 50.67 o 14 0 -12 216.96 234.70 50.60 o 16 0 -12 47.51 73.66 49.93 o -11 1 -12 18.79 17.98 19.68 o -9 1 -12 62.10 45.64 18.17 o -7 1 -12 16.41 12.87 17.33 o -5 1 -12 49.78 43.32 15.74 o -3 1 -12 140.40 142.25 16.86 o -1 1 -12 202.79 176.62 23.13 o 1 1 -12 39.52 61.11 30.34 o 3 1 -12 110.70 97.17 36.76 o 5 1 -12 175.05 136.44 36.03 o 7 1 -12 28.18 6.11 32.37 o 9 1 -12 27.22 21.67 36.66 o 11 1 -12 30.19 30.52 31.60 o 13 1 -12 54.93 50.24 37.17 o 15 1 -12 15.37 34.89 31.52 o 17 1 -12 2.25 20.66 48.44 o -12 2 -12 30.12 30.32 19.57 o -10 2 -12 22.02 43.82 18.55 o -8 2 -12 4.51 13.11 16.25 o -6 2 -12 37.48 64.33 17.33 o -4 2 -12 17.23 30.64 13.99 o -2 2 -12 6.88 12.64 23.08 o 0 2 -12 129.12 114.94 22.30 o 2 2 -12 63.04 101.70 33.72 o 4 2 -12 70.82 81.63 34.76 o 6 2 -12 342.63 393.17 42.38 o 8 2 -12 118.32 123.24 34.73 o 10 2 -12 22.88 39.72 36.53 o 12 2 -12 189.03 197.45 54.14 o 14 2 -12 131.75 101.28 56.93 o 16 2 -12 40.03 51.72 54.86 o -11 3 -12 18.39 18.89 19.32 o -9 3 -12 27.91 27.64 17.35 o -7 3 -12 23.70 20.87 16.10 o -5 3 -12 56.27 40.03 16.11 o -3 3 -12 25.26 19.66 16.88 o 9 3 -12 67.74 72.18 58.81 o 11 3 -12 44.03 8.49 55.37 o 13 3 -12 34.07 22.53 50.88 o 15 3 -12 57.14 69.13 53.19 o -10 4 -12 12.61 32.76 16.83 o -8 4 -12 39.64 36.45 15.36 o -6 4 -12 37.02 30.04 14.90 o -4 4 -12 93.49 94.62 15.32 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17.18 o -4 2 -11 55.25 64.09 15.70 o -2 2 -11 65.03 68.60 24.11 o 0 2 -11 397.15 373.86 47.06 o 2 2 -11 278.38 284.63 45.63 o 4 2 -11 21.51 48.42 47.90 o 6 2 -11 77.33 67.25 35.19 o 8 2 -11 5.89 15.97 32.77 o 10 2 -11 93.26 85.34 31.50 o 12 2 -11 52.84 42.76 53.01 o 14 2 -11 31.88 42.48 53.42 o 16 2 -11 2.49 12.33 40.25 o -13 3 -11 8.38 9.91 17.49 o -11 3 -11 6.21 15.94 15.83 o -9 3 -11 24.39 46.98 15.88 o -7 3 -11 47.54 57.10 16.60 o -5 3 -11 53.01 45.82 15.11 o -3 3 -11 94.24 92.98 22.97 o 9 3 -11 282.43 265.29 58.44 o 11 3 -11 52.76 62.81 48.19 o 13 3 -11 181.12 170.88 56.61 o 15 3 -11 62.68 91.14 48.36 o 17 3 -11 64.14 63.43 40.71 o -12 4 -11 19.47 8.02 17.55 o -10 4 -11 15.66 27.47 16.12 o -8 4 -11 22.94 22.27 15.37 o -6 4 -11 138.45 128.97 18.10 o -4 4 -11 92.00 85.73 14.98 o -2 4 -11 96.65 96.71 20.53 o 12 4 -11 51.45 20.29 53.83 o 14 4 -11 26.17 4.01 54.32 o 16 4 -11 27.54 10.94 56.13 o -11 5 -11 8.48 11.06 23.16 o -9 5 -11 84.85 84.52 29.51 o -7 5 -11 59.27 46.58 24.77 o -5 5 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157.53 18.30 o -5 1 -10 37.90 41.37 12.25 o -3 1 -10 593.31 571.01 27.65 o -1 1 -10 434.41 418.58 26.23 o 1 1 -10 110.12 72.78 32.69 o 3 1 -10 249.96 248.82 37.33 o 5 1 -10 274.94 217.00 38.33 o 7 1 -10 126.57 133.34 37.54 o 9 1 -10 67.43 89.48 36.12 o 11 1 -10 93.33 86.20 30.62 o 13 1 -10 37.34 56.94 32.26 o 15 1 -10 52.15 47.99 42.30 o 17 1 -10 11.84 15.93 35.67 o -14 2 -10 9.86 16.15 17.96 o -12 2 -10 13.53 19.49 18.34 o -10 2 -10 105.45 109.75 17.74 o -8 2 -10 1.42 5.00 15.49 o -6 2 -10 22.39 21.14 14.93 o -4 2 -10 203.54 184.55 21.56 o -2 2 -10 68.81 61.54 24.91 o 0 2 -10 166.91 213.86 43.91 o 2 2 -10 1300.96 1345.56 71.06 o 4 2 -10 86.74 115.21 50.31 o 6 2 -10 405.38 382.60 54.32 o 8 2 -10 862.28 891.42 70.78 o 10 2 -10 50.66 72.97 33.48 o 12 2 -10 189.38 174.32 52.17 o 14 2 -10 304.58 331.98 56.84 o 16 2 -10 57.49 64.90 49.11 o -13 3 -10 31.91 41.24 16.46 o -11 3 -10 24.02 34.79 16.81 o -9 3 -10 60.01 48.31 15.96 o -7 3 -10 119.17 119.21 16.75 o -5 3 -10 276.61 261.52 19.42 o -3 3 -10 85.20 84.53 21.59 o 11 3 -10 167.16 159.96 45.15 o 13 3 -10 44.61 14.87 47.80 o 15 3 -10 55.70 44.01 43.52 o 17 3 -10 27.98 56.40 49.96 o -14 4 -10 1.83 6.26 17.03 o -12 4 -10 21.70 28.96 18.17 o -10 4 -10 37.25 36.17 13.78 o -8 4 -10 80.59 76.93 15.49 o -6 4 -10 130.92 150.30 20.81 o -4 4 -10 149.67 153.68 21.97 o -2 4 -10 521.88 542.81 30.81 o 14 4 -10 92.47 61.18 46.36 o 16 4 -10 53.62 53.68 52.66 o -13 5 -10 3.35 7.68 23.92 o -11 5 -10 28.12 38.41 25.83 o -9 5 -10 72.76 107.61 25.50 o -7 5 -10 69.18 55.77 15.25 o -5 5 -10 30.42 25.03 14.14 o -3 5 -10 36.72 24.17 14.84 o 15 5 -10 72.92 99.63 54.72 o -12 6 -10 12.54 15.59 27.21 o -10 6 -10 4.05 5.37 22.53 o -8 6 -10 161.92 187.77 31.53 o -6 6 -10 103.62 105.66 26.43 o -4 6 -10 0.80 0.00 26.51 o 16 6 -10 62.55 57.57 42.81 o -11 7 -10 11.21 0.00 28.08 o -9 7 -10 7.42 14.14 22.12 o -7 7 -10 7.00 16.67 23.80 o -5 7 -10 13.13 0.80 23.96 o -8 8 -10 52.21 71.05 25.57 o -6 8 -10 82.97 94.76 31.35 o -4 8 -10 23.04 25.48 24.26 o -3 9 -10 39.11 30.76 23.51 o -15 1 -9 59.29 58.19 22.59 o -13 1 -9 6.53 5.16 17.77 o -11 1 -9 231.11 272.02 23.39 o -9 1 -9 447.49 512.28 27.35 o -7 1 -9 2.13 0.00 16.14 o -5 1 -9 750.74 732.64 19.46 o -3 1 -9 320.93 312.14 23.27 o -1 1 -9 12.58 6.95 22.20 o 1 1 -9 1664.33 1658.27 55.75 o 3 1 -9 2449.40 2432.30 32.60 o 5 1 -9 154.75 144.03 35.34 o 7 1 -9 1483.80 1462.98 53.26 o 9 1 -9 1223.38 1261.61 52.94 o 11 1 -9 104.25 109.03 40.56 o 13 1 -9 262.51 287.26 35.15 o 15 1 -9 342.29 380.82 48.75 o 17 1 -9 37.25 48.55 44.60 o -16 2 -9 7.79 24.58 20.90 o -14 2 -9 13.87 25.97 18.45 o -12 2 -9 41.85 37.59 18.08 o -10 2 -9 58.78 59.04 16.75 o -8 2 -9 205.19 218.19 19.73 o -6 2 -9 274.03 267.66 19.81 o -4 2 -9 442.12 404.95 26.59 o -2 2 -9 547.13 562.56 43.53 o 0 2 -9 437.30 473.23 47.37 o 2 2 -9 710.66 673.65 55.00 o 4 2 -9 172.18 182.32 47.39 o 6 2 -9 58.67 26.48 46.73 o 8 2 -9 285.11 327.80 55.91 o 10 2 -9 185.86 225.13 34.17 o 12 2 -9 126.95 107.97 43.32 o 14 2 -9 28.63 14.04 35.79 o 16 2 -9 12.28 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