#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207423.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_2207423_Fobs loop_ _publ_author_name 'Deng, Zhao-Peng' 'Gao, Shan' 'Huo, Li-Hua' 'Zhao, Hui' _publ_section_title ; Dihydroxonium 1,5-naphthalenedisulfonate N,N-dimethylformamide disolvate ; _journal_coeditor_code AT6050 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4175 _journal_page_last o4176 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.101 _cell_angle_gamma 90.000 _cell_length_a 9.1614 _cell_length_b 12.1013 _cell_length_c 10.0534 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file at6050Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.40 _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+1/2' '-x, -y, -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 1065.55 1204.34 8.52 o 4 0 0 34.03 27.95 1.38 o 6 0 0 2945.90 3139.93 18.97 o 8 0 0 233.42 219.77 2.37 o 10 0 0 7.31 6.04 0.91 o 2 1 0 1861.68 1953.94 8.50 o 3 1 0 240.22 226.27 1.73 o 4 1 0 2117.62 2339.82 10.44 o 5 1 0 571.91 558.55 3.51 o 6 1 0 93.08 95.39 0.90 o 7 1 0 286.31 277.11 1.90 o 8 1 0 19.96 18.25 0.68 o 9 1 0 0.13 -0.03 0.37 o 10 1 0 18.17 14.45 1.40 o 11 1 0 7.02 4.95 2.01 o 0 2 0 1158.99 1304.99 5.93 o 1 2 0 4675.47 5041.34 20.40 o 2 2 0 1419.95 1372.94 6.05 o 3 2 0 464.75 508.46 2.95 o 4 2 0 453.85 430.97 3.25 o 5 2 0 363.52 362.32 2.41 o 6 2 0 139.03 107.70 1.38 o 7 2 0 15.60 19.27 0.82 o 8 2 0 6.56 6.59 0.52 o 9 2 0 181.23 171.61 2.93 o 10 2 0 9.56 8.77 1.98 o 11 2 0 0.80 -0.27 1.78 o 1 3 0 6296.19 6739.71 28.14 o 2 3 0 979.50 953.65 3.60 o 3 3 0 2076.80 2218.85 11.93 o 4 3 0 5.14 6.74 0.63 o 5 3 0 426.15 456.83 2.35 o 6 3 0 200.77 202.28 1.46 o 7 3 0 280.37 281.18 2.19 o 8 3 0 191.19 201.11 2.14 o 9 3 0 173.12 174.22 2.38 o 10 3 0 91.87 87.52 2.65 o 11 3 0 11.68 13.22 2.75 o 0 4 0 1952.35 2174.94 10.50 o 1 4 0 380.93 381.64 2.31 o 2 4 0 225.91 186.48 0.97 o 3 4 0 53.75 66.06 0.56 o 4 4 0 1092.85 1141.31 6.89 o 5 4 0 383.55 414.59 2.96 o 6 4 0 213.44 209.73 1.54 o 7 4 0 61.01 54.29 0.97 o 8 4 0 37.62 28.80 1.23 o 9 4 0 35.31 37.54 1.56 o 10 4 0 364.82 378.92 4.05 o 11 4 0 3.30 1.92 1.22 o 1 5 0 55.33 55.10 0.50 o 2 5 0 491.42 430.91 3.39 o 3 5 0 566.33 581.59 2.31 o 4 5 0 251.79 308.19 1.63 o 5 5 0 31.70 37.38 0.88 o 6 5 0 322.83 322.64 2.11 o 7 5 0 59.65 61.93 1.72 o 8 5 0 199.00 190.04 6.18 o 9 5 0 135.30 134.69 1.65 o 10 5 0 0.67 0.70 0.99 o 11 5 0 0.01 1.03 1.26 o 0 6 0 0.93 2.63 0.68 o 1 6 0 48.76 86.87 1.32 o 2 6 0 300.85 325.96 2.02 o 3 6 0 62.60 50.27 0.58 o 4 6 0 547.20 516.64 2.43 o 5 6 0 712.14 724.88 3.31 o 6 6 0 54.55 43.57 0.73 o 7 6 0 58.68 53.17 0.98 o 8 6 0 1.17 2.87 0.77 o 9 6 0 142.77 143.79 1.81 o 10 6 0 8.38 10.38 1.64 o 1 7 0 596.20 636.69 3.04 o 2 7 0 439.04 473.50 2.52 o 3 7 0 14.80 13.92 0.82 o 4 7 0 174.72 156.02 1.26 o 5 7 0 452.87 466.45 2.61 o 6 7 0 134.54 125.20 0.99 o 7 7 0 412.77 387.30 2.53 o 8 7 0 85.28 93.07 1.24 o 9 7 0 10.69 13.32 1.36 o 10 7 0 7.77 7.47 1.08 o 0 8 0 738.89 762.55 4.24 o 1 8 0 11.34 11.69 0.53 o 2 8 0 32.50 42.82 1.19 o 3 8 0 236.58 204.30 1.50 o 4 8 0 547.14 518.40 3.95 o 5 8 0 105.88 103.39 1.44 o 6 8 0 277.09 295.08 1.68 o 7 8 0 1.23 1.56 0.51 o 8 8 0 8.47 11.97 1.06 o 9 8 0 10.68 7.22 0.88 o 10 8 0 48.24 46.13 3.15 o 1 9 0 39.30 46.29 0.85 o 2 9 0 361.71 333.36 2.02 o 3 9 0 33.79 34.71 1.43 o 4 9 0 122.81 114.88 1.50 o 5 9 0 57.97 51.38 1.19 o 6 9 0 121.82 99.06 3.75 o 7 9 0 0.25 0.84 0.55 o 8 9 0 59.62 57.16 3.45 o 9 9 0 0.72 -0.34 1.66 o 0 10 0 369.33 397.83 3.03 o 1 10 0 521.01 535.15 3.65 o 2 10 0 200.51 203.78 1.71 o 3 10 0 102.66 124.00 1.47 o 4 10 0 26.17 28.02 1.10 o 5 10 0 476.37 450.08 4.43 o 6 10 0 38.02 36.34 1.36 o 7 10 0 17.85 19.78 2.82 o 8 10 0 11.67 9.67 2.49 o 9 10 0 22.65 30.30 3.04 o 1 11 0 435.93 419.06 2.87 o 2 11 0 330.22 332.90 3.79 o 3 11 0 69.33 73.74 1.61 o 4 11 0 6.84 3.15 1.13 o 5 11 0 43.14 40.20 1.43 o 6 11 0 35.22 31.83 1.68 o 7 11 0 32.41 44.45 2.38 o 8 11 0 32.03 34.20 2.99 o 0 12 0 29.17 20.44 1.12 o 1 12 0 12.33 13.83 0.82 o 2 12 0 13.01 10.27 1.33 o 3 12 0 38.81 36.89 3.20 o 4 12 0 22.12 27.21 2.35 o 5 12 0 6.54 7.44 1.63 o 6 12 0 1.81 2.00 1.14 o 7 12 0 2.43 0.80 3.33 o 1 13 0 1.59 1.84 0.67 o 2 13 0 33.92 38.37 1.36 o 3 13 0 2.77 4.36 1.07 o 4 13 0 75.41 71.11 1.73 o 5 13 0 4.52 6.23 1.33 o 6 13 0 0.12 1.79 2.56 o 0 14 0 49.74 40.31 3.81 o 1 14 0 43.20 43.99 2.09 o 2 14 0 32.49 45.22 2.40 o 3 14 0 13.04 16.82 1.85 o 4 14 0 0.17 -1.56 1.56 o 5 14 0 32.81 33.64 3.63 o 1 15 0 0.55 1.17 2.18 o 2 15 0 19.90 26.48 2.63 o 3 15 0 11.85 13.37 4.14 o -11 0 1 18.25 20.37 3.02 o -9 0 1 573.33 550.48 24.63 o -7 0 1 0.09 2.40 0.86 o -5 0 1 29.25 33.52 2.05 o -3 0 1 925.87 844.36 13.92 o 1 0 1 4291.85 4582.65 31.77 o 3 0 1 2970.15 3189.98 23.10 o 5 0 1 231.68 195.01 2.32 o 7 0 1 68.59 54.07 2.23 o 9 0 1 106.30 97.35 4.79 o 11 0 1 3.70 1.79 2.86 o -11 1 1 0.58 0.61 1.77 o -10 1 1 0.09 0.05 0.80 o -9 1 1 15.42 14.13 1.05 o -8 1 1 146.16 151.00 3.19 o -7 1 1 36.22 42.95 1.34 o -6 1 1 511.80 521.63 4.56 o -5 1 1 8.98 13.02 0.96 o -4 1 1 22.12 16.32 1.47 o -3 1 1 15.27 5.46 1.51 o -2 1 1 3118.47 3233.51 15.47 o -1 1 1 3.94 6.92 0.70 o 1 1 1 1876.12 2050.85 12.55 o 2 1 1 14257.54 13989.41 75.49 o 3 1 1 22.14 8.57 0.78 o 4 1 1 727.79 692.03 3.79 o 5 1 1 6.22 10.28 0.78 o 6 1 1 357.32 336.81 3.00 o 7 1 1 118.26 113.84 1.37 o 8 1 1 132.33 148.76 1.87 o 9 1 1 1.69 0.18 0.46 o 10 1 1 10.11 10.62 1.33 o 11 1 1 93.01 91.90 4.03 o -11 2 1 74.87 71.69 2.11 o -10 2 1 35.71 34.14 2.48 o -9 2 1 0.47 1.08 0.72 o -8 2 1 285.45 282.52 2.67 o -7 2 1 497.95 533.83 4.01 o -6 2 1 39.70 41.63 1.15 o -5 2 1 36.89 35.76 1.41 o -4 2 1 141.25 206.49 1.66 o -3 2 1 837.64 800.48 5.27 o -2 2 1 1623.89 1714.04 7.53 o -1 2 1 6306.75 6251.95 36.29 o 0 2 1 3785.68 4074.11 17.57 o 1 2 1 210.32 222.93 1.40 o 2 2 1 4317.37 4590.96 22.97 o 3 2 1 1287.88 1361.37 8.82 o 4 2 1 173.37 140.63 1.61 o 5 2 1 237.20 206.02 1.96 o 6 2 1 62.03 69.08 1.36 o 7 2 1 59.19 51.31 1.01 o 8 2 1 533.62 526.10 5.11 o 9 2 1 68.83 67.26 2.72 o 10 2 1 158.15 159.71 4.88 o 11 2 1 9.20 8.78 2.84 o -11 3 1 2.82 3.52 1.48 o -10 3 1 176.78 174.60 3.47 o -9 3 1 6.37 7.51 1.32 o -8 3 1 329.14 334.62 2.88 o -7 3 1 283.29 275.32 2.69 o -6 3 1 0.04 0.63 0.96 o -5 3 1 727.88 771.13 4.83 o -4 3 1 0.45 2.23 0.47 o -3 3 1 1896.49 2158.60 8.55 o -2 3 1 797.55 739.50 3.59 o -1 3 1 4.30 1.27 0.45 o 0 3 1 15.81 18.71 0.53 o 1 3 1 3955.65 3974.40 15.92 o 2 3 1 1064.53 1307.50 5.54 o 3 3 1 13.08 16.42 0.79 o 4 3 1 165.18 153.70 1.40 o 5 3 1 32.74 41.87 1.01 o 6 3 1 183.87 167.60 1.44 o 7 3 1 800.45 796.29 6.03 o 8 3 1 21.15 17.70 1.14 o 9 3 1 9.65 11.38 0.55 o 10 3 1 1.15 1.25 0.99 o 11 3 1 18.75 14.91 2.49 o -11 4 1 31.82 34.33 2.23 o -10 4 1 36.71 37.85 1.54 o -9 4 1 278.84 276.06 2.67 o -8 4 1 105.31 101.17 1.45 o -7 4 1 1.07 1.85 1.14 o -6 4 1 75.84 85.78 1.29 o -5 4 1 226.96 220.76 1.86 o -4 4 1 54.53 53.40 0.69 o -3 4 1 85.57 93.73 0.79 o -2 4 1 1.20 3.70 0.32 o -1 4 1 70.45 86.13 0.65 o 0 4 1 228.72 197.34 1.08 o 1 4 1 1468.20 1296.94 8.32 o 2 4 1 19.89 13.80 0.72 o 3 4 1 87.20 48.59 0.62 o 4 4 1 295.34 337.12 1.85 o 5 4 1 649.68 641.09 3.39 o 6 4 1 1.56 2.60 0.58 o 7 4 1 7.40 7.53 0.89 o 8 4 1 2.04 0.83 0.71 o 9 4 1 50.85 49.49 1.37 o 10 4 1 21.87 21.71 1.45 o 11 4 1 84.11 80.87 3.74 o -11 5 1 43.81 44.19 2.57 o -10 5 1 0.22 -0.08 0.97 o -9 5 1 9.30 6.61 1.07 o -8 5 1 443.43 431.37 3.24 o -7 5 1 34.15 40.92 1.03 o -6 5 1 401.86 414.97 3.15 o -5 5 1 60.86 70.57 1.35 o -4 5 1 18.14 10.43 0.40 o -3 5 1 211.40 197.06 1.15 o -2 5 1 11.04 16.89 0.50 o -1 5 1 27.90 12.62 0.56 o 0 5 1 419.34 486.19 2.32 o 1 5 1 664.12 592.62 3.57 o 2 5 1 338.56 320.18 2.66 o 3 5 1 1428.86 1668.92 7.52 o 4 5 1 0.63 1.55 0.52 o 5 5 1 40.12 35.60 1.18 o 6 5 1 89.72 95.26 1.18 o 7 5 1 307.26 305.53 3.50 o 8 5 1 36.28 39.63 0.71 o 9 5 1 20.80 21.16 1.63 o 10 5 1 0.90 0.29 1.26 o -10 6 1 130.77 126.48 2.16 o -9 6 1 13.57 14.92 0.98 o -8 6 1 18.87 18.97 0.93 o -7 6 1 185.29 175.44 1.75 o -6 6 1 107.07 103.22 1.17 o -5 6 1 1.99 3.62 0.58 o -4 6 1 683.38 657.93 3.24 o -3 6 1 253.19 272.26 1.50 o -2 6 1 170.10 196.50 1.06 o -1 6 1 1977.96 2117.54 8.08 o 0 6 1 1109.94 1102.98 6.50 o 1 6 1 342.18 411.28 2.94 o 2 6 1 465.96 449.26 2.99 o 3 6 1 542.80 549.99 3.29 o 4 6 1 198.30 184.19 1.08 o 5 6 1 7.63 5.13 0.70 o 6 6 1 260.21 268.90 2.01 o 7 6 1 156.54 146.41 1.45 o 8 6 1 123.48 121.88 1.56 o 9 6 1 14.27 14.34 1.10 o 10 6 1 48.84 44.65 1.95 o -10 7 1 81.77 76.83 2.47 o -9 7 1 79.75 86.32 2.48 o -8 7 1 24.58 21.00 1.37 o -7 7 1 58.34 48.94 0.95 o -6 7 1 4.43 5.57 0.81 o -5 7 1 0.28 1.40 0.39 o -4 7 1 1.96 3.81 0.32 o -3 7 1 577.63 570.88 3.64 o -2 7 1 50.93 47.08 0.58 o -1 7 1 11.60 7.21 0.53 o 0 7 1 4.15 2.72 0.34 o 1 7 1 162.57 162.29 1.58 o 2 7 1 191.23 192.02 1.64 o 3 7 1 505.75 471.18 3.58 o 4 7 1 28.29 23.00 0.94 o 5 7 1 83.18 84.63 0.81 o 6 7 1 559.55 533.89 2.76 o 7 7 1 1.38 1.28 0.53 o 8 7 1 31.55 30.34 1.43 o 9 7 1 62.50 59.35 1.74 o 10 7 1 0.40 -0.04 0.75 o -10 8 1 25.79 25.37 1.28 o -9 8 1 106.26 98.74 1.33 o -8 8 1 11.55 17.55 1.66 o -7 8 1 40.86 40.22 1.09 o -6 8 1 29.23 24.18 1.41 o -5 8 1 76.11 75.56 0.82 o -4 8 1 10.42 16.85 0.52 o -3 8 1 590.31 593.52 4.10 o -2 8 1 483.39 472.08 2.17 o -1 8 1 258.28 248.14 1.42 o 0 8 1 134.16 163.04 0.93 o 1 8 1 23.50 22.92 1.05 o 2 8 1 878.27 850.51 5.00 o 3 8 1 7.92 7.40 0.90 o 4 8 1 0.19 1.20 0.90 o 5 8 1 404.15 385.37 4.83 o 6 8 1 20.28 17.55 0.68 o 7 8 1 80.30 79.52 2.26 o 8 8 1 44.52 39.13 1.02 o 9 8 1 40.64 31.20 2.91 o -9 9 1 3.91 6.47 1.92 o -8 9 1 40.67 42.21 2.14 o -7 9 1 63.78 57.74 0.90 o -6 9 1 66.51 62.07 0.97 o -5 9 1 15.63 15.14 1.79 o -4 9 1 518.82 531.15 3.28 o -3 9 1 313.07 304.89 2.40 o -2 9 1 1105.34 1055.50 4.26 o -1 9 1 442.97 432.28 2.17 o 0 9 1 83.12 70.92 0.95 o 1 9 1 254.01 262.47 1.97 o 2 9 1 217.29 210.08 1.93 o 3 9 1 112.60 107.28 1.43 o 4 9 1 189.44 180.74 1.85 o 5 9 1 10.64 14.16 1.76 o 6 9 1 17.66 17.68 1.32 o 7 9 1 96.10 90.96 2.75 o 8 9 1 9.59 11.55 1.66 o 9 9 1 0.09 1.98 1.97 o -9 10 1 22.07 23.54 2.96 o -8 10 1 4.77 2.94 2.28 o -7 10 1 0.50 -0.17 1.57 o -6 10 1 178.26 170.19 3.06 o -5 10 1 2.96 -0.58 1.48 o -4 10 1 518.33 508.99 3.32 o -3 10 1 0.93 3.61 0.90 o -2 10 1 2.83 2.97 0.85 o -1 10 1 33.06 27.33 0.62 o 0 10 1 755.17 756.48 3.18 o 1 10 1 6.86 12.12 0.74 o 2 10 1 272.87 255.69 3.57 o 3 10 1 93.38 85.51 1.72 o 4 10 1 149.51 136.07 1.78 o 5 10 1 29.13 36.42 1.30 o 6 10 1 91.34 93.69 1.89 o 7 10 1 0.00 0.81 0.92 o 8 10 1 0.81 1.58 1.74 o -8 11 1 14.23 11.18 2.61 o -7 11 1 19.36 19.68 3.53 o -6 11 1 22.77 26.00 2.04 o -5 11 1 5.49 7.65 1.68 o -4 11 1 9.14 8.18 1.29 o -3 11 1 292.77 274.04 2.39 o -2 11 1 18.45 18.81 1.13 o -1 11 1 483.93 500.53 2.54 o 0 11 1 65.70 67.12 1.08 o 1 11 1 4.57 2.80 0.61 o 2 11 1 98.52 106.62 1.49 o 3 11 1 422.42 406.23 4.92 o 4 11 1 3.52 3.68 1.07 o 5 11 1 30.59 29.95 1.57 o 6 11 1 26.06 30.29 1.30 o 7 11 1 7.02 5.95 1.28 o 8 11 1 6.49 4.32 2.14 o -7 12 1 5.93 2.84 2.57 o -6 12 1 3.44 3.13 1.99 o -5 12 1 153.84 166.15 5.09 o -4 12 1 7.46 3.89 1.13 o -3 12 1 15.68 20.97 1.14 o -2 12 1 6.57 8.29 1.11 o -1 12 1 46.93 38.79 1.48 o 0 12 1 6.13 3.34 0.98 o 1 12 1 128.61 130.83 1.81 o 2 12 1 48.47 49.33 1.04 o 3 12 1 194.00 204.31 2.18 o 4 12 1 26.87 27.08 1.38 o 5 12 1 46.94 45.59 1.43 o 6 12 1 0.26 1.01 1.20 o 7 12 1 8.54 10.66 2.04 o -6 13 1 23.42 24.86 6.53 o -5 13 1 6.17 5.32 1.67 o -4 13 1 22.18 18.67 2.20 o -3 13 1 63.81 64.58 1.52 o -2 13 1 1.28 1.47 0.71 o -1 13 1 22.14 23.67 1.19 o 0 13 1 0.92 2.49 0.87 o 1 13 1 47.03 50.70 1.17 o 2 13 1 71.26 70.43 1.75 o 3 13 1 2.14 1.15 0.87 o 4 13 1 26.43 29.00 2.33 o 5 13 1 0.26 0.50 1.20 o 6 13 1 12.59 13.40 1.39 o -5 14 1 0.00 1.22 2.32 o -4 14 1 51.62 52.58 2.11 o -3 14 1 0.06 0.26 0.71 o -2 14 1 0.17 -1.43 1.67 o -1 14 1 3.70 1.01 1.67 o 0 14 1 38.51 33.57 2.43 o 1 14 1 1.66 3.77 1.67 o 2 14 1 8.01 9.40 1.10 o 3 14 1 8.92 8.33 1.47 o 4 14 1 28.96 36.40 1.72 o 5 14 1 0.24 1.62 2.32 o -3 15 1 7.88 6.55 2.31 o -2 15 1 5.39 5.77 3.12 o -1 15 1 7.74 4.95 2.17 o 0 15 1 9.21 19.71 6.28 o 1 15 1 0.06 -0.21 1.96 o 2 15 1 11.22 10.15 2.70 o 3 15 1 29.12 37.06 2.91 o -10 0 2 54.15 56.01 3.18 o -8 0 2 2.01 0.72 2.09 o -6 0 2 467.34 377.83 5.17 o -4 0 2 6259.29 6931.48 50.21 o -2 0 2 1549.50 1540.76 14.83 o 0 0 2 9184.90 9812.00 72.48 o 2 0 2 13066.05 13390.33 102.34 o 4 0 2 4.25 3.04 1.00 o 6 0 2 141.36 163.78 2.41 o 8 0 2 136.44 141.88 3.09 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