#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/83/2228379.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228379_Fobs loop_ _publ_author_name 'Gotoh, Kazuma' 'Maruyama, Shinpei' 'Ishida, Hiroyuki' _publ_section_title ; Triethylammonium hydrogen chloranilate ; _journal_coeditor_code HG2739 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3255 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.962 _cell_angle_beta 108.732 _cell_angle_gamma 106.536 _cell_length_a 7.6404 _cell_length_b 9.5352 _cell_length_c 11.2976 _exptl_crystal_F_000 324.00 _reflns_d_resolution_high 0.7102 _[local]_cod_data_source_file hg2739Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 10050611' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.47 _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' 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 1417.77 1573.94 14.28 o 2 0 0 806.35 874.08 7.41 o 3 0 0 8.57 8.08 0.22 o 4 0 0 189.12 194.64 1.80 o 5 0 0 6.03 9.04 0.54 o 6 0 0 0.30 0.52 0.29 o 7 0 0 122.20 121.52 1.67 o 8 0 0 47.74 50.95 1.04 o 9 0 0 2.09 1.52 0.52 o -9 1 0 4.51 4.69 0.76 o -8 1 0 0.01 0.18 0.46 o -7 1 0 35.87 33.47 0.87 o -6 1 0 33.00 31.84 0.78 o -5 1 0 1351.16 1426.02 14.90 o -4 1 0 1491.45 1621.24 16.50 o -3 1 0 70.72 96.35 1.15 o -2 1 0 78.55 81.82 0.90 o -1 1 0 1268.51 1368.35 12.07 o 1 1 0 2948.54 3135.04 33.84 o 2 1 0 2881.04 3080.67 34.12 o 3 1 0 238.15 268.47 2.22 o 4 1 0 110.51 114.68 1.16 o 5 1 0 5.61 5.93 0.37 o 6 1 0 1.85 2.10 0.37 o 7 1 0 4.23 3.80 0.49 o 8 1 0 18.75 19.38 0.71 o 9 1 0 40.69 41.84 1.08 o -9 2 0 72.02 77.30 1.45 o -8 2 0 53.28 50.61 1.10 o -7 2 0 60.77 61.17 1.35 o -6 2 0 55.41 54.02 0.89 o -5 2 0 2.14 2.04 0.30 o -4 2 0 56.62 38.83 0.54 o -3 2 0 398.83 426.87 3.53 o -2 2 0 0.43 1.70 0.33 o -1 2 0 1594.93 1637.95 15.25 o 0 2 0 225.14 197.53 1.39 o 1 2 0 105.61 101.56 1.10 o 2 2 0 1752.62 1883.51 18.75 o 3 2 0 88.31 95.67 0.95 o 4 2 0 512.99 516.77 4.64 o 5 2 0 0.68 0.59 0.28 o 6 2 0 49.92 47.95 0.85 o 7 2 0 3.96 4.67 0.44 o 8 2 0 12.14 13.10 0.86 o -10 3 0 13.19 14.37 0.90 o -9 3 0 22.95 22.96 0.98 o -8 3 0 104.44 110.64 1.92 o -7 3 0 86.04 93.46 1.47 o -6 3 0 193.68 185.63 2.02 o -5 3 0 155.70 166.43 1.61 o -4 3 0 19.66 22.08 0.59 o -3 3 0 86.34 72.60 1.59 o -2 3 0 20.78 25.53 0.64 o -1 3 0 1336.72 1427.64 13.10 o 0 3 0 2957.84 3016.92 31.91 o 1 3 0 578.23 567.16 9.36 o 2 3 0 4.59 3.31 0.17 o 3 3 0 6.41 6.84 0.22 o 4 3 0 754.85 766.79 7.26 o 5 3 0 0.12 0.18 0.21 o 6 3 0 179.69 176.87 3.14 o 7 3 0 4.50 4.54 0.53 o 8 3 0 49.56 52.74 1.12 o -10 4 0 0.81 0.73 0.58 o -9 4 0 13.30 17.36 1.00 o -8 4 0 26.28 25.90 0.85 o -7 4 0 81.06 78.67 2.03 o -6 4 0 10.45 14.06 0.56 o -5 4 0 898.94 884.47 9.33 o -4 4 0 252.76 261.61 2.37 o -3 4 0 71.09 67.66 0.75 o -2 4 0 43.66 42.82 0.43 o -1 4 0 1783.72 1746.00 116.98 o 0 4 0 126.80 132.59 1.77 o 1 4 0 217.10 238.94 2.05 o 2 4 0 1503.31 1639.80 17.10 o 3 4 0 1147.24 1126.48 10.70 o 4 4 0 21.01 21.29 0.45 o 5 4 0 77.53 73.60 0.87 o 6 4 0 51.44 50.43 0.87 o 7 4 0 331.13 331.23 5.50 o -10 5 0 3.14 2.97 0.75 o -9 5 0 1.80 2.19 0.60 o -8 5 0 21.15 18.56 0.92 o -7 5 0 1.50 0.89 0.42 o -6 5 0 0.01 0.28 0.36 o -5 5 0 24.20 25.64 0.70 o -4 5 0 625.83 663.15 6.25 o -3 5 0 1782.92 1784.30 18.43 o -2 5 0 17.74 17.58 1.42 o -1 5 0 156.33 175.11 3.59 o 0 5 0 22.37 17.77 1.22 o 1 5 0 552.06 538.46 5.60 o 2 5 0 241.62 227.03 3.48 o 3 5 0 1484.45 1495.66 15.06 o 4 5 0 170.17 168.38 1.75 o 5 5 0 146.21 142.97 1.50 o 6 5 0 25.42 24.38 0.75 o 7 5 0 0.21 0.31 0.74 o -10 6 0 0.05 0.24 0.55 o -9 6 0 244.47 238.75 3.49 o -8 6 0 0.14 -0.02 0.48 o -7 6 0 112.19 110.70 2.23 o -6 6 0 57.48 50.17 0.84 o -5 6 0 0.49 0.66 0.28 o -4 6 0 0.06 0.27 0.24 o -3 6 0 273.90 251.81 4.32 o -2 6 0 525.84 538.12 7.11 o -1 6 0 1.38 0.05 0.12 o 0 6 0 192.91 198.66 4.71 o 1 6 0 3.21 4.87 0.73 o 2 6 0 0.03 0.33 0.32 o 3 6 0 84.67 84.20 0.79 o 4 6 0 93.23 95.92 0.94 o 5 6 0 195.19 198.32 3.45 o 6 6 0 122.85 119.86 3.10 o -10 7 0 0.98 -0.17 0.65 o -9 7 0 32.33 32.29 1.21 o -8 7 0 44.49 44.65 1.16 o -7 7 0 42.72 45.08 1.03 o -6 7 0 16.99 17.71 0.62 o -5 7 0 323.52 321.90 4.46 o -4 7 0 95.33 90.92 1.75 o -3 7 0 2.70 3.63 0.24 o -2 7 0 48.37 46.17 0.48 o -1 7 0 543.76 528.46 7.30 o 0 7 0 38.68 41.01 0.96 o 1 7 0 122.36 127.51 4.03 o 2 7 0 18.48 17.87 2.10 o 3 7 0 30.10 31.30 0.93 o 4 7 0 0.02 -0.13 0.42 o 5 7 0 6.88 6.18 0.75 o 6 7 0 36.96 37.66 1.47 o -9 8 0 1.82 1.71 0.64 o -8 8 0 3.05 3.25 0.76 o -7 8 0 17.10 18.81 0.70 o -6 8 0 290.23 289.97 3.47 o -5 8 0 3.95 3.41 0.40 o -4 8 0 76.80 75.45 1.13 o -3 8 0 226.84 218.76 3.63 o -2 8 0 50.99 53.85 0.70 o -1 8 0 26.71 24.88 0.89 o 0 8 0 73.11 66.48 1.41 o 1 8 0 31.49 33.92 1.07 o 2 8 0 198.89 209.74 3.43 o 3 8 0 5.85 9.15 0.87 o 4 8 0 31.30 32.15 1.61 o 5 8 0 13.56 12.93 0.99 o -9 9 0 3.01 1.75 0.85 o -8 9 0 36.11 37.91 1.04 o -7 9 0 1.32 0.81 0.46 o -6 9 0 2.43 2.20 0.41 o -5 9 0 306.64 299.01 5.17 o -4 9 0 17.76 15.70 0.43 o -3 9 0 37.77 32.48 0.45 o -2 9 0 69.31 71.26 1.43 o -1 9 0 379.65 363.34 5.39 o 0 9 0 63.20 69.66 1.84 o 1 9 0 2.79 3.91 0.91 o 2 9 0 0.02 0.26 0.71 o 3 9 0 99.02 98.30 2.61 o 4 9 0 123.19 124.40 2.93 o -9 10 0 2.82 2.25 0.65 o -8 10 0 0.54 0.53 0.61 o -7 10 0 30.86 32.64 0.86 o -6 10 0 172.10 169.74 3.25 o -5 10 0 67.92 65.60 1.08 o -4 10 0 0.28 0.35 0.20 o -3 10 0 16.99 15.46 0.64 o -2 10 0 302.55 297.26 4.76 o -1 10 0 240.61 225.78 4.26 o 0 10 0 193.99 212.72 3.70 o 1 10 0 68.49 77.72 2.26 o 2 10 0 5.24 4.75 0.95 o 3 10 0 0.00 -0.23 0.73 o -8 11 0 0.07 0.00 0.47 o -7 11 0 47.32 44.62 1.28 o -6 11 0 435.44 430.49 10.31 o -5 11 0 0.68 0.84 0.37 o -4 11 0 0.02 0.06 0.36 o -3 11 0 1.29 1.54 0.61 o -2 11 0 0.04 -0.11 0.75 o -1 11 0 2.65 2.82 0.82 o 0 11 0 7.06 8.08 1.05 o 1 11 0 90.79 100.16 2.96 o 2 11 0 39.93 38.17 1.75 o -7 12 0 0.77 0.64 0.41 o -6 12 0 3.84 2.02 0.71 o -5 12 0 18.59 22.49 1.69 o -4 12 0 97.53 101.55 2.10 o -3 12 0 4.22 4.82 1.02 o -2 12 0 0.06 -0.10 0.70 o -1 12 0 12.15 13.12 2.04 o 0 12 0 1.82 2.03 1.15 o -5 13 0 2.40 2.15 1.36 o -4 13 0 8.48 6.87 1.21 o -3 13 0 17.54 20.29 2.46 o -2 13 0 157.82 181.57 4.14 o 2 -13 1 1.25 1.30 0.99 o 3 -13 1 1.20 1.43 0.96 o 4 -13 1 5.97 4.06 1.09 o 5 -13 1 3.96 4.21 1.13 o -1 -12 1 53.28 53.50 2.04 o 0 -12 1 7.44 8.04 1.21 o 1 -12 1 8.21 8.17 1.77 o 2 -12 1 13.11 13.22 1.17 o 3 -12 1 91.14 96.46 3.00 o 4 -12 1 1.37 1.66 0.92 o 5 -12 1 73.81 80.08 2.65 o 6 -12 1 5.36 4.43 0.47 o 7 -12 1 19.40 20.37 1.09 o -2 -11 1 20.42 24.11 1.82 o -1 -11 1 81.16 84.88 2.63 o 0 -11 1 326.93 362.46 12.69 o 1 -11 1 19.02 19.56 1.19 o 2 -11 1 0.05 -0.16 0.74 o 3 -11 1 1.36 1.02 0.55 o 4 -11 1 12.46 12.33 0.39 o 5 -11 1 71.24 70.30 1.54 o 6 -11 1 70.35 70.60 1.33 o 7 -11 1 10.38 11.40 0.78 o 8 -11 1 20.32 23.71 0.99 o -3 -10 1 14.96 11.82 1.44 o -2 -10 1 38.66 41.04 1.62 o -1 -10 1 22.18 22.85 1.21 o 0 -10 1 13.34 13.62 1.03 o 1 -10 1 621.91 624.61 10.09 o 2 -10 1 0.09 5.16 3.79 o 3 -10 1 9.82 8.80 0.34 o 4 -10 1 109.68 107.42 1.99 o 5 -10 1 14.04 13.61 0.53 o 6 -10 1 25.40 25.92 1.37 o 7 -10 1 0.23 0.34 0.51 o 8 -10 1 6.83 4.56 1.15 o -4 -9 1 50.47 46.66 1.72 o -3 -9 1 24.16 30.59 2.42 o -2 -9 1 1.67 1.83 0.70 o -1 -9 1 188.88 202.73 3.35 o 0 -9 1 21.78 22.28 1.03 o 1 -9 1 23.04 20.32 1.13 o 2 -9 1 12.36 12.65 0.34 o 3 -9 1 2.05 2.50 0.24 o 4 -9 1 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2.98 o -4 -2 1 144.92 151.61 1.47 o -3 -2 1 125.48 125.13 1.04 o -2 -2 1 1397.89 1485.60 17.17 o -1 -2 1 388.73 371.83 5.27 o 0 -2 1 945.20 128.49 369.55 o 1 -2 1 287.04 289.09 2.08 o 2 -2 1 703.00 721.30 7.74 o 3 -2 1 3743.70 4071.16 49.37 o 4 -2 1 103.10 113.26 1.05 o 5 -2 1 396.31 419.57 4.03 o 6 -2 1 205.46 205.48 2.21 o 7 -2 1 8.12 8.72 0.71 o 8 -2 1 0.07 -0.02 0.43 o 9 -2 1 4.51 4.35 0.68 o -9 -1 1 1.23 1.08 0.56 o -8 -1 1 48.39 49.69 1.10 o -7 -1 1 564.97 566.59 7.04 o -6 -1 1 14.03 15.31 0.49 o -5 -1 1 27.38 29.96 0.57 o -4 -1 1 37.46 39.61 0.49 o -3 -1 1 716.27 715.21 6.12 o -2 -1 1 123.55 140.31 1.01 o -1 -1 1 133.12 119.43 1.11 o 1 -1 1 1421.36 1453.82 13.41 o 2 -1 1 716.29 748.83 6.19 o 3 -1 1 3.11 2.25 0.18 o 4 -1 1 860.06 908.64 8.50 o 5 -1 1 547.68 524.05 4.96 o 6 -1 1 154.52 148.18 1.69 o 7 -1 1 96.71 89.60 1.40 o 8 -1 1 19.07 21.84 0.81 o 9 -1 1 2.99 2.33 0.81 o -9 0 1 7.73 7.70 0.65 o -8 0 1 22.39 21.44 0.73 o -7 0 1 17.48 20.59 0.71 o -6 0 1 626.91 619.00 6.31 o -5 0 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