#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224073.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_2224073_Fobs loop_ _publ_author_name 'Zhu, Zhi-Biao' 'Gao, Shan' 'Ng, Seik Weng' _publ_section_title ; Ethane-1,2-diammonium naphthalene-1,5-disulfonate ; _journal_coeditor_code XU2622 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2658 _journal_volume 65 _journal_year 2009 _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 100.188 _cell_angle_gamma 90.000 _cell_length_a 11.1879 _cell_length_b 8.2303 _cell_length_c 8.4918 _exptl_crystal_F_000 364.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file xu2622Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.23 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 174.14 127.17 0.99 o 3 0 0 5037.26 5797.32 41.81 o 4 0 0 1331.92 1611.23 11.39 o 5 0 0 5508.68 5994.46 44.08 o 6 0 0 2964.85 3290.88 23.96 o 7 0 0 2.37 0.32 0.42 o 8 0 0 425.64 442.85 5.58 o 9 0 0 250.53 263.95 2.05 o 10 0 0 228.32 226.32 3.24 o 11 0 0 102.09 106.49 1.45 o 12 0 0 13.27 14.09 0.81 o 13 0 0 311.88 318.14 4.18 o 14 0 0 2.85 2.39 0.91 o 1 1 0 0.43 1.79 0.33 o 2 1 0 3.44 5.63 0.17 o 3 1 0 49.49 59.14 0.46 o 4 1 0 255.06 303.37 1.65 o 5 1 0 311.69 340.07 3.71 o 6 1 0 44.83 35.05 0.46 o 7 1 0 209.05 209.66 1.33 o 8 1 0 0.31 0.82 0.26 o 9 1 0 47.74 50.75 0.69 o 10 1 0 5.67 5.45 0.34 o 11 1 0 20.89 21.39 0.61 o 12 1 0 24.17 21.24 0.79 o 13 1 0 68.44 72.43 2.14 o 14 1 0 0.57 0.93 0.49 o 0 2 0 12745.68 13220.48 98.09 o 1 2 0 34.38 36.68 0.30 o 2 2 0 912.76 825.40 3.33 o 3 2 0 1739.83 1711.25 9.81 o 4 2 0 1298.45 1448.01 6.48 o 5 2 0 783.60 860.24 5.46 o 6 2 0 41.24 40.19 0.38 o 7 2 0 131.24 110.40 0.74 o 8 2 0 520.08 511.78 3.66 o 9 2 0 0.05 0.29 0.27 o 10 2 0 18.53 19.58 0.49 o 11 2 0 25.05 24.96 0.85 o 12 2 0 147.52 145.47 2.96 o 13 2 0 322.66 326.06 6.42 o 14 2 0 2.89 3.26 1.05 o 1 3 0 1775.80 2060.68 10.13 o 2 3 0 1703.09 1925.33 8.58 o 3 3 0 217.65 228.06 2.97 o 4 3 0 1.69 3.07 0.14 o 5 3 0 873.62 946.47 10.61 o 6 3 0 7.62 9.05 0.29 o 7 3 0 44.67 40.48 0.35 o 8 3 0 90.62 87.56 0.78 o 9 3 0 177.17 190.95 3.02 o 10 3 0 2.58 3.27 0.31 o 11 3 0 17.22 14.67 1.31 o 12 3 0 0.13 0.06 0.24 o 13 3 0 30.06 32.40 1.25 o 0 4 0 168.65 181.64 1.79 o 1 4 0 143.91 126.23 0.77 o 2 4 0 655.63 691.49 5.87 o 3 4 0 212.30 188.39 1.97 o 4 4 0 35.11 33.45 0.44 o 5 4 0 434.46 424.66 4.49 o 6 4 0 1.10 0.91 0.11 o 7 4 0 273.49 264.47 3.47 o 8 4 0 913.16 911.12 11.78 o 9 4 0 188.94 174.88 1.46 o 10 4 0 23.01 23.62 1.01 o 11 4 0 206.26 198.10 2.45 o 12 4 0 124.45 118.46 2.23 o 13 4 0 337.12 353.62 3.90 o 1 5 0 540.94 624.72 3.05 o 2 5 0 581.87 652.25 5.23 o 3 5 0 82.94 77.79 0.61 o 4 5 0 7.20 6.89 0.25 o 5 5 0 140.50 151.54 1.99 o 6 5 0 11.71 11.45 0.84 o 7 5 0 196.66 190.02 2.20 o 8 5 0 29.50 28.60 1.20 o 9 5 0 169.54 173.10 2.19 o 10 5 0 1.45 1.06 1.16 o 11 5 0 3.32 2.05 1.09 o 12 5 0 0.17 0.94 1.07 o 0 6 0 556.68 584.42 3.78 o 1 6 0 70.48 71.65 0.60 o 2 6 0 132.04 143.04 0.90 o 3 6 0 230.68 229.53 1.24 o 4 6 0 414.63 435.07 2.30 o 5 6 0 599.48 594.22 8.54 o 6 6 0 284.25 286.35 3.51 o 7 6 0 130.99 131.36 4.21 o 8 6 0 456.74 464.47 4.51 o 9 6 0 90.22 83.95 1.76 o 10 6 0 168.87 175.27 2.53 o 11 6 0 347.33 354.97 5.43 o 1 7 0 24.17 18.08 0.34 o 2 7 0 46.21 42.32 0.45 o 3 7 0 4.73 4.92 0.22 o 4 7 0 174.23 164.86 2.05 o 5 7 0 0.32 0.20 0.14 o 6 7 0 0.04 -0.42 1.07 o 7 7 0 15.26 15.65 1.15 o 8 7 0 34.98 35.13 1.78 o 9 7 0 21.91 19.28 2.23 o 10 7 0 4.35 4.28 1.54 o 0 8 0 30.74 31.47 0.71 o 1 8 0 101.57 100.41 0.74 o 2 8 0 94.25 93.42 0.70 o 3 8 0 165.70 162.36 1.18 o 4 8 0 17.90 18.68 0.73 o 5 8 0 70.01 79.51 1.77 o 6 8 0 0.10 -0.45 0.92 o 7 8 0 105.19 106.30 3.75 o 8 8 0 137.04 140.17 2.29 o 9 8 0 5.69 5.64 1.28 o 1 9 0 1.14 1.85 0.37 o 2 9 0 13.61 11.66 0.32 o 3 9 0 0.45 0.76 0.32 o 4 9 0 22.69 20.17 0.83 o 5 9 0 2.40 2.30 0.78 o 6 9 0 50.26 57.10 1.82 o 7 9 0 0.00 0.37 1.40 o 0 10 0 93.13 90.29 1.09 o 1 10 0 3.84 2.46 0.38 o 2 10 0 61.59 63.88 0.98 o 3 10 0 110.01 111.55 2.12 o 4 10 0 0.00 0.34 1.07 o 5 10 0 137.25 138.96 2.87 o -14 1 1 0.68 0.12 0.45 o -13 1 1 684.48 711.77 6.86 o -12 1 1 8.60 7.39 0.53 o -11 1 1 447.93 461.11 2.70 o -10 1 1 277.38 284.54 1.88 o -9 1 1 65.66 58.23 0.64 o -8 1 1 1149.72 1176.36 6.49 o -7 1 1 281.86 278.10 1.67 o -6 1 1 1073.65 1134.16 5.83 o -5 1 1 1404.58 1426.22 7.33 o -4 1 1 430.46 481.72 3.19 o -3 1 1 6001.00 6175.35 37.59 o -2 1 1 5324.01 5311.95 38.35 o -1 1 1 302.54 278.66 1.79 o 0 1 1 13979.46 13887.50 89.16 o 1 1 1 419.62 415.68 2.62 o 2 1 1 4261.52 4423.35 19.82 o 3 1 1 5742.65 6284.14 28.88 o 4 1 1 3045.46 3636.52 18.50 o 5 1 1 3439.38 3798.63 19.58 o 6 1 1 647.13 599.51 3.24 o 7 1 1 68.12 76.43 0.74 o 8 1 1 291.26 292.53 1.82 o 9 1 1 3.66 10.22 0.38 o 10 1 1 77.85 87.30 0.81 o 11 1 1 194.50 198.33 1.84 o 12 1 1 36.03 35.74 0.56 o 13 1 1 59.01 54.81 1.21 o -14 2 1 6.05 6.53 0.80 o -13 2 1 1.95 2.02 0.44 o -12 2 1 0.00 -0.21 0.34 o -11 2 1 63.33 59.39 1.17 o -10 2 1 47.24 51.99 0.64 o -9 2 1 240.40 241.71 1.78 o -8 2 1 341.11 341.91 2.16 o -7 2 1 27.33 33.90 0.66 o -6 2 1 158.02 164.59 1.06 o -5 2 1 501.35 541.49 3.75 o -4 2 1 29.31 33.81 0.40 o -3 2 1 248.01 238.84 1.37 o -2 2 1 1584.01 1668.50 7.44 o -1 2 1 831.70 931.88 3.88 o 0 2 1 5158.30 5296.83 22.04 o 1 2 1 627.96 705.44 3.74 o 2 2 1 1556.23 1669.10 11.94 o 3 2 1 501.01 511.25 3.24 o 4 2 1 28.01 31.36 0.24 o 5 2 1 47.21 55.56 0.62 o 6 2 1 108.29 107.47 0.79 o 7 2 1 41.75 40.86 0.55 o 8 2 1 209.78 198.69 1.59 o 9 2 1 91.27 100.95 0.93 o 10 2 1 202.21 181.52 3.37 o 11 2 1 31.55 26.74 0.71 o 12 2 1 5.19 5.62 0.35 o 13 2 1 3.56 2.69 0.37 o -13 3 1 154.56 153.72 1.98 o -12 3 1 27.20 27.25 1.38 o -11 3 1 271.98 274.79 3.52 o -10 3 1 232.50 229.62 1.49 o -9 3 1 545.44 527.98 2.84 o -8 3 1 183.06 186.48 1.26 o -7 3 1 0.65 0.73 0.27 o -6 3 1 170.84 152.36 1.01 o -5 3 1 796.18 768.46 6.69 o -4 3 1 116.94 120.21 0.74 o -3 3 1 30.66 18.95 0.38 o -2 3 1 22.41 36.02 0.35 o -1 3 1 11.35 6.47 0.23 o 0 3 1 2707.73 2763.24 12.57 o 1 3 1 265.13 336.20 1.90 o 2 3 1 335.59 333.81 3.64 o 3 3 1 289.51 255.06 2.16 o 4 3 1 17.18 12.59 0.59 o 5 3 1 619.83 623.90 4.87 o 6 3 1 107.44 93.25 2.84 o 7 3 1 256.41 242.80 1.47 o 8 3 1 137.61 132.41 0.88 o 9 3 1 90.88 75.67 0.66 o 10 3 1 154.27 159.11 2.06 o 11 3 1 105.60 96.84 3.43 o 12 3 1 71.84 68.39 1.38 o 13 3 1 255.09 273.14 3.45 o -13 4 1 11.38 13.54 1.70 o -12 4 1 58.04 58.95 2.31 o -11 4 1 7.23 4.74 0.95 o -10 4 1 49.21 52.54 0.69 o -9 4 1 11.68 13.44 0.36 o -8 4 1 26.10 26.93 0.44 o -7 4 1 38.20 34.58 0.36 o -6 4 1 58.95 65.62 0.53 o -5 4 1 977.03 1075.50 10.29 o -4 4 1 0.58 1.30 0.20 o -3 4 1 141.54 147.51 0.96 o -2 4 1 527.38 550.87 3.64 o -1 4 1 2026.36 2350.55 10.75 o 0 4 1 6.13 10.40 0.29 o 1 4 1 51.75 60.44 0.56 o 2 4 1 224.00 257.90 1.30 o 3 4 1 18.20 20.58 0.66 o 4 4 1 1348.06 1435.84 10.79 o 5 4 1 1225.74 1267.81 9.74 o 6 4 1 411.99 424.11 3.96 o 7 4 1 0.14 -0.06 0.68 o 8 4 1 4.40 4.34 0.84 o 9 4 1 1.70 3.42 1.04 o 10 4 1 32.34 32.32 1.95 o 11 4 1 100.75 99.21 1.71 o 12 4 1 11.07 12.25 1.35 o -12 5 1 63.80 65.40 1.88 o -11 5 1 135.26 135.91 3.29 o -10 5 1 70.13 69.13 1.53 o -9 5 1 0.74 0.59 0.16 o -8 5 1 820.46 809.38 4.12 o -7 5 1 199.88 191.04 3.44 o -6 5 1 76.77 75.06 0.49 o -5 5 1 453.53 453.52 2.10 o -4 5 1 0.14 0.99 0.31 o -3 5 1 884.63 900.32 7.33 o -2 5 1 457.96 459.54 2.31 o -1 5 1 7.43 4.78 0.34 o 0 5 1 918.06 1001.66 4.50 o 1 5 1 45.82 61.68 0.78 o 2 5 1 695.03 732.90 6.45 o 3 5 1 646.24 674.74 4.84 o 4 5 1 113.59 119.14 1.72 o 5 5 1 708.34 711.53 6.17 o 6 5 1 136.47 134.61 2.71 o 7 5 1 435.61 431.29 4.32 o 8 5 1 687.34 708.31 8.01 o 9 5 1 29.34 27.10 1.48 o 10 5 1 185.70 192.89 2.50 o 11 5 1 296.58 303.99 7.10 o 12 5 1 15.31 14.80 1.26 o -11 6 1 6.42 6.17 1.56 o -10 6 1 34.91 33.48 1.40 o -9 6 1 0.59 0.62 1.20 o -8 6 1 6.16 3.96 0.25 o -7 6 1 73.52 66.49 2.47 o -6 6 1 25.21 20.25 1.81 o -5 6 1 169.86 164.99 2.09 o -4 6 1 53.74 51.16 0.77 o -3 6 1 14.52 20.35 0.43 o -2 6 1 0.58 0.57 0.27 o -1 6 1 70.62 62.91 2.09 o 0 6 1 0.07 0.04 0.24 o 1 6 1 105.13 117.97 0.72 o 2 6 1 31.95 30.43 0.32 o 3 6 1 2.83 3.14 0.22 o 4 6 1 1.88 1.69 0.71 o 5 6 1 104.03 112.76 1.93 o 6 6 1 7.08 6.73 0.94 o 7 6 1 5.11 5.97 1.26 o 8 6 1 26.17 23.70 1.66 o 9 6 1 84.05 85.13 1.77 o 10 6 1 8.84 9.65 1.65 o 11 6 1 0.78 -0.35 1.45 o -10 7 1 33.72 32.94 2.33 o -9 7 1 5.97 8.14 1.66 o -8 7 1 289.30 295.70 3.71 o -7 7 1 128.14 131.47 1.98 o -6 7 1 51.89 48.47 1.86 o -5 7 1 229.52 225.95 3.09 o -4 7 1 19.04 18.44 0.58 o -3 7 1 170.74 169.67 1.18 o -2 7 1 113.45 118.36 0.87 o -1 7 1 21.28 19.16 0.43 o 0 7 1 378.36 389.17 1.94 o 1 7 1 0.10 0.18 0.24 o 2 7 1 58.58 63.41 0.55 o 3 7 1 118.40 117.60 0.72 o 4 7 1 77.93 82.95 1.28 o 5 7 1 390.15 399.87 3.87 o 6 7 1 0.73 1.13 1.66 o 7 7 1 95.85 97.49 2.15 o 8 7 1 440.41 463.40 5.85 o 9 7 1 11.93 9.25 3.16 o 10 7 1 69.77 73.33 2.26 o -9 8 1 0.02 -0.52 1.10 o -8 8 1 14.96 14.78 1.25 o -7 8 1 25.24 25.87 1.53 o -6 8 1 24.13 19.67 1.11 o -5 8 1 3.99 3.16 0.25 o -4 8 1 8.17 6.70 0.48 o -3 8 1 0.34 1.02 0.36 o -2 8 1 57.66 56.44 0.72 o -1 8 1 66.49 56.76 0.56 o 0 8 1 9.79 8.98 0.30 o 1 8 1 8.61 10.19 0.36 o 2 8 1 39.07 39.63 0.46 o 3 8 1 5.78 6.49 0.25 o 4 8 1 89.25 80.69 1.47 o 5 8 1 19.01 18.47 1.02 o 6 8 1 86.08 91.06 1.43 o 7 8 1 12.79 13.09 1.44 o 8 8 1 20.29 19.91 1.16 o 9 8 1 17.15 15.38 1.20 o -7 9 1 22.77 23.31 1.77 o -6 9 1 17.10 12.90 2.68 o -5 9 1 165.38 166.05 2.55 o -4 9 1 43.58 40.13 0.60 o -3 9 1 20.14 21.44 0.51 o -2 9 1 5.05 6.29 0.36 o -1 9 1 18.13 19.63 0.46 o 0 9 1 208.50 202.01 1.24 o 1 9 1 18.76 17.39 0.36 o 2 9 1 0.10 0.51 0.21 o 3 9 1 12.56 13.33 0.99 o 4 9 1 38.10 38.99 1.13 o 5 9 1 166.37 171.35 3.10 o 6 9 1 2.83 2.08 1.07 o 7 9 1 13.04 13.85 4.62 o -5 10 1 2.38 2.35 0.99 o -4 10 1 5.34 4.59 0.89 o -3 10 1 0.11 0.69 0.88 o -2 10 1 1.42 1.07 0.32 o -1 10 1 26.39 27.56 0.51 o 0 10 1 0.65 0.89 0.32 o 1 10 1 1.30 1.04 0.31 o 2 10 1 4.64 5.39 0.75 o 3 10 1 17.88 19.88 0.97 o 4 10 1 0.14 1.19 0.77 o -14 0 2 24.76 23.87 0.84 o -13 0 2 1001.23 1059.33 13.45 o -12 0 2 39.80 40.36 1.28 o -11 0 2 1277.66 1310.74 10.57 o -10 0 2 156.50 142.48 1.86 o -9 0 2 632.00 615.95 5.43 o -8 0 2 4585.81 4766.98 37.98 o -7 0 2 861.87 866.50 6.88 o -6 0 2 215.02 212.43 1.98 o -5 0 2 1233.28 1269.00 9.16 o -4 0 2 797.92 871.77 6.37 o -3 0 2 1832.41 1731.94 12.32 o -2 0 2 3402.90 3406.48 24.45 o -1 0 2 3213.07 3190.61 22.62 o 0 0 2 3443.71 3505.52 25.05 o 1 0 2 2608.09 2720.15 15.77 o 2 0 2 2336.83 2319.95 11.66 o 3 0 2 2479.09 2554.58 22.34 o 4 0 2 321.89 361.62 2.33 o 5 0 2 1917.60 2198.63 13.67 o 6 0 2 338.68 338.63 2.26 o 7 0 2 118.31 98.31 1.20 o 8 0 2 1106.73 1072.13 8.39 o 9 0 2 35.75 53.82 0.94 o 10 0 2 15.06 7.98 0.53 o 11 0 2 123.03 111.19 1.08 o 12 0 2 188.31 182.09 1.66 o 13 0 2 286.73 299.25 2.76 o -14 1 2 5.00 6.48 0.52 o -13 1 2 2.75 3.93 0.63 o -12 1 2 0.95 0.38 0.56 o -11 1 2 47.88 50.24 1.02 o -10 1 2 41.86 39.30 0.63 o -9 1 2 68.30 71.31 0.98 o -8 1 2 43.83 41.16 0.84 o -7 1 2 0.45 0.75 0.40 o -6 1 2 92.28 95.37 0.73 o -5 1 2 639.89 636.97 3.34 o -4 1 2 2777.29 2997.40 15.22 o -3 1 2 369.18 340.21 1.98 o -2 1 2 84.49 56.21 0.65 o -1 1 2 47.55 28.20 0.46 o 0 1 2 180.68 148.08 0.91 o 1 1 2 2159.54 2301.36 12.71 o 2 1 2 1157.42 1206.98 4.96 o 3 1 2 1.23 0.21 0.15 o 4 1 2 40.91 39.21 0.29 o 5 1 2 97.07 100.88 0.71 o 6 1 2 314.83 335.45 1.67 o 7 1 2 43.20 43.16 0.50 o 8 1 2 17.62 18.99 0.42 o 9 1 2 18.63 17.37 0.43 o 10 1 2 26.57 23.40 0.51 o 11 1 2 2.57 2.36 0.34 o 12 1 2 37.89 39.04 0.47 o 13 1 2 4.49 2.35 0.37 o -14 2 2 7.88 6.43 0.68 o -13 2 2 636.50 664.75 3.80 o -12 2 2 86.24 84.67 1.03 o -11 2 2 201.05 208.24 1.51 o -10 2 2 88.91 90.82 1.04 o -9 2 2 196.37 195.75 1.49 o -8 2 2 1463.39 1470.10 8.80 o -7 2 2 657.81 656.51 3.58 o -6 2 2 34.16 36.72 0.51 o -5 2 2 32.09 19.70 0.44 o -4 2 2 368.56 415.06 2.24 o -3 2 2 434.74 380.99 2.11 o -2 2 2 21.92 14.42 0.38 o -1 2 2 340.81 310.26 1.70 o 0 2 2 3445.11 3441.31 14.24 o 1 2 2 10.40 3.31 0.33 o 2 2 2 46.60 34.33 0.31 o 3 2 2 53.48 33.63 0.34 o 4 2 2 91.45 86.03 0.62 o 5 2 2 1606.08 1768.43 8.13 o 6 2 2 128.26 128.90 0.75 o 7 2 2 166.69 147.18 1.26 o 8 2 2 247.39 241.21 1.49 o 9 2 2 15.13 11.02 0.38 o 10 2 2 63.14 69.10 0.70 o 11 2 2 93.92 89.76 1.16 o 12 2 2 112.24 107.26 1.89 o 13 2 2 179.35 190.76 2.23 o -13 3 2 11.11 9.59 0.89 o -12 3 2 20.04 20.29 0.53 o -11 3 2 23.65 24.83 0.61 o -10 3 2 9.80 10.33 0.48 o -9 3 2 44.50 37.51 0.61 o -8 3 2 212.81 200.14 1.50 o -7 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