#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218230.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_2218230_Fobs loop_ _publ_author_name 'Bi, Ye' 'Han, Cheng-Li' _publ_section_title ; Ammonium 1-hydroxy-2-naphthoate ; _journal_coeditor_code RZ2202 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o813 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.567 _cell_angle_gamma 90.000 _cell_length_a 30.8831 _cell_length_b 3.8801 _cell_length_c 15.7773 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file rz2202Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 210.59 _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' '-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 4 0 0 6535.77 8606.82 172.70 o 6 0 0 765.84 839.88 20.79 o 8 0 0 18849.91 24244.64 493.59 o 10 0 0 9064.73 11681.97 236.09 o 12 0 0 5475.98 7299.52 151.85 o 14 0 0 29.12 44.88 7.10 o 16 0 0 246.99 343.33 18.04 o 20 0 0 730.36 802.41 28.28 o 22 0 0 212.51 309.32 19.17 o 24 0 0 2068.86 2427.45 240.47 o 26 0 0 3972.72 4978.31 177.32 o 28 0 0 6110.43 7828.27 213.36 o 30 0 0 748.24 989.15 47.74 o 32 0 0 22.16 26.73 13.69 o 34 0 0 175.74 252.21 30.60 o 36 0 0 0.59 -3.96 26.50 o 38 0 0 7.07 18.82 32.27 o 1 1 0 16905.21 23966.01 337.15 o 3 1 0 8432.07 12265.88 175.62 o 5 1 0 41866.55 55181.70 846.83 o 7 1 0 972.55 1265.82 22.89 o 9 1 0 3866.98 4913.02 74.54 o 11 1 0 97.66 122.16 7.93 o 13 1 0 559.64 752.46 19.46 o 15 1 0 2412.01 2894.41 54.07 o 17 1 0 570.96 757.23 23.49 o 19 1 0 194.63 212.27 12.56 o 21 1 0 559.64 656.85 32.92 o 23 1 0 5262.84 6756.09 117.98 o 25 1 0 797.95 1010.98 29.96 o 27 1 0 31.07 52.81 9.48 o 29 1 0 59.05 95.05 16.48 o 31 1 0 645.49 862.93 40.46 o 33 1 0 72.72 89.02 18.52 o 35 1 0 22.92 41.75 15.89 o 37 1 0 0.34 -3.71 22.27 o 0 2 0 3422.17 4462.38 133.15 o 2 2 0 3920.70 5411.12 85.48 o 4 2 0 5230.02 7156.59 109.90 o 6 2 0 9800.47 13498.30 216.19 o 8 2 0 4546.31 6121.01 96.00 o 10 2 0 7.15 15.06 4.64 o 12 2 0 458.53 683.69 21.94 o 14 2 0 361.10 487.50 19.27 o 16 2 0 14.51 25.23 6.94 o 18 2 0 2198.22 2584.50 54.23 o 20 2 0 10.10 15.71 7.73 o 22 2 0 2078.17 2395.30 61.30 o 24 2 0 0.00 13.52 8.43 o 26 2 0 8.59 17.49 10.36 o 28 2 0 8.55 19.82 11.58 o 30 2 0 37.32 78.05 15.98 o 32 2 0 510.35 675.84 48.12 o 34 2 0 20.54 31.14 19.18 o 1 3 0 9.63 10.38 6.12 o 3 3 0 2.21 5.29 6.01 o 5 3 0 0.45 0.33 6.42 o 7 3 0 807.55 994.76 33.54 o 9 3 0 2420.56 3090.17 64.78 o 11 3 0 981.30 1203.71 39.67 o 13 3 0 47.14 71.69 16.15 o 15 3 0 314.73 381.22 24.98 o 17 3 0 3686.64 4359.99 99.32 o 19 3 0 35.96 73.32 18.13 o 21 3 0 291.49 347.04 32.80 o 23 3 0 1.72 11.46 13.57 o 25 3 0 51.06 58.24 30.03 o 27 3 0 202.32 215.94 27.95 o 29 3 0 29.22 21.53 16.12 o 31 3 0 0.07 -0.78 19.41 o 0 4 0 0.21 16.22 16.67 o 2 4 0 16.07 25.91 12.82 o 4 4 0 32.79 46.24 17.86 o 6 4 0 41.14 48.50 19.55 o 8 4 0 50.34 70.44 22.50 o 10 4 0 478.69 519.40 39.13 o 12 4 0 204.24 237.65 35.53 o 14 4 0 1009.56 1139.94 53.32 o 16 4 0 429.04 553.45 42.45 o 18 4 0 23.23 30.19 17.19 o 20 4 0 0.07 3.58 16.32 o 22 4 0 3.18 18.49 17.73 o -37 1 1 0.00 7.48 14.52 o -35 1 1 154.97 166.51 23.78 o -33 1 1 209.50 202.05 23.68 o -31 1 1 785.27 746.29 44.41 o -29 1 1 1892.46 1708.35 70.67 o -27 1 1 184.51 166.29 16.91 o -25 1 1 4065.06 3659.29 71.62 o -23 1 1 410.75 500.49 22.15 o -21 1 1 130.24 258.64 31.98 o -19 1 1 32.67 47.01 16.05 o -17 1 1 43.36 34.78 5.75 o -15 1 1 139.17 131.81 7.16 o -13 1 1 489.82 428.54 11.50 o -11 1 1 906.14 849.04 17.64 o -9 1 1 231.62 237.25 23.05 o -7 1 1 13193.87 12294.50 176.02 o -5 1 1 352.45 395.07 10.33 o -3 1 1 38466.68 38100.50 532.55 o -1 1 1 17006.30 15748.34 223.23 o 1 1 1 1530.39 1374.04 28.77 o 3 1 1 20679.01 19653.73 302.83 o 5 1 1 32.05 36.55 3.78 o 7 1 1 104.09 112.11 8.15 o 9 1 1 373.82 352.49 15.97 o 13 1 1 99.17 92.11 8.04 o 15 1 1 178.90 183.52 12.17 o 17 1 1 99.86 99.36 8.91 o 19 1 1 487.39 553.52 18.38 o 21 1 1 1890.93 1591.37 37.71 o 23 1 1 666.62 665.90 24.42 o 27 1 1 44.38 55.62 9.70 o 33 1 1 24.83 46.47 15.05 o 35 1 1 51.84 90.49 21.09 o 37 1 1 53.44 76.88 20.35 o -36 2 1 60.96 114.45 35.04 o -34 2 1 711.09 668.57 54.00 o -32 2 1 28.59 40.24 14.25 o -30 2 1 67.47 45.88 13.81 o -28 2 1 174.36 186.13 19.93 o -26 2 1 2.19 11.02 9.89 o -24 2 1 1612.86 1384.74 43.56 o -22 2 1 90.18 105.71 13.43 o -20 2 1 2296.54 3269.27 76.10 o -18 2 1 48.85 47.39 10.57 o -16 2 1 195.01 224.93 14.00 o -14 2 1 658.44 578.46 31.84 o -12 2 1 3.49 3.87 4.19 o -10 2 1 702.89 722.78 19.16 o -8 2 1 8920.73 8870.81 134.13 o -6 2 1 7572.84 7195.04 110.60 o -4 2 1 5587.15 5442.26 97.62 o 0 2 1 1561.76 1546.93 85.66 o 2 2 1 222.78 278.63 12.12 o 4 2 1 1885.69 1854.48 50.15 o 8 2 1 662.83 664.01 54.05 o 10 2 1 65.75 61.12 7.68 o 12 2 1 11.71 10.17 5.35 o 16 2 1 187.22 180.99 12.88 o 18 2 1 16.54 25.05 7.00 o 20 2 1 5361.47 5013.83 104.66 o 22 2 1 59.40 93.64 15.26 o 26 2 1 0.20 7.83 10.04 o 28 2 1 58.37 64.19 14.17 o 30 2 1 3.13 18.93 13.39 o 32 2 1 23.67 26.68 16.15 o 34 2 1 17.34 131.35 51.56 o -31 3 1 0.25 -7.03 18.27 o -29 3 1 33.39 38.52 17.34 o -27 3 1 65.55 46.18 18.30 o -25 3 1 53.75 56.32 17.69 o -23 3 1 81.30 110.24 19.23 o -21 3 1 194.81 208.43 21.96 o -19 3 1 744.77 963.34 37.38 o -17 3 1 9.75 13.74 10.72 o -15 3 1 169.53 321.48 47.92 o -13 3 1 609.98 500.30 32.83 o -11 3 1 2002.27 1828.68 51.65 o -9 3 1 1594.54 1403.35 75.34 o -7 3 1 728.16 695.60 24.71 o -5 3 1 47.22 47.53 8.42 o -3 3 1 388.63 483.13 20.15 o -1 3 1 25.98 15.20 6.99 o 1 3 1 13.29 19.02 6.55 o 5 3 1 9.62 11.33 6.82 o 7 3 1 410.35 414.10 20.74 o 13 3 1 35.26 105.73 29.19 o 15 3 1 2264.09 1824.32 63.25 o 17 3 1 66.77 70.48 17.46 o 19 3 1 1473.46 1418.57 100.04 o 21 3 1 86.21 87.00 18.49 o 23 3 1 394.78 397.25 34.20 o 25 3 1 69.33 48.57 17.11 o 27 3 1 2.12 16.22 15.96 o 29 3 1 20.35 13.35 16.52 o 31 3 1 7.55 -3.51 21.28 o -22 4 1 45.64 41.73 20.27 o -20 4 1 0.25 -1.54 15.64 o -18 4 1 469.20 388.90 50.28 o -16 4 1 2.80 31.06 17.15 o -14 4 1 590.03 514.30 39.98 o -12 4 1 687.82 556.60 40.73 o -10 4 1 3.26 20.67 14.58 o -8 4 1 81.60 56.44 23.61 o -6 4 1 83.43 87.19 33.40 o -4 4 1 143.37 159.28 27.28 o -2 4 1 153.44 174.96 19.78 o 0 4 1 58.66 59.40 15.34 o 2 4 1 296.16 297.58 25.88 o 4 4 1 1.68 1.77 15.64 o 6 4 1 64.89 61.63 17.48 o 8 4 1 1.50 9.33 14.79 o 10 4 1 467.39 390.22 35.05 o 12 4 1 10.44 67.24 18.15 o 14 4 1 878.34 798.94 48.24 o 16 4 1 188.13 205.94 30.07 o 18 4 1 1.20 38.50 18.20 o 20 4 1 3.63 0.53 16.08 o 22 4 1 3.15 35.35 18.86 o -38 0 2 18.94 25.94 29.27 o -36 0 2 113.07 132.00 43.74 o -34 0 2 16.33 45.77 27.97 o -32 0 2 972.03 853.87 47.13 o -30 0 2 3773.42 3439.51 214.79 o -28 0 2 5616.46 5067.09 147.14 o -26 0 2 1389.37 1241.31 72.78 o -24 0 2 157.89 180.49 17.03 o -22 0 2 1105.61 1067.32 35.05 o -20 0 2 490.61 446.57 20.25 o -18 0 2 355.43 321.44 17.04 o -16 0 2 149.54 164.11 12.18 o -14 0 2 54.83 43.71 7.04 o -12 0 2 49.94 35.80 5.71 o -10 0 2 8485.53 7400.82 152.57 o -8 0 2 344.76 331.71 11.86 o -6 0 2 695.78 509.63 14.47 o -4 0 2 44346.62 40239.27 956.77 o -2 0 2 172.94 220.16 8.55 o 0 0 2 12667.26 11863.89 236.12 o 2 0 2 1544.25 1193.31 27.00 o 4 0 2 384.96 511.61 20.99 o 6 0 2 3935.23 2876.01 63.00 o 8 0 2 3206.12 3288.68 70.86 o 10 0 2 590.73 591.06 46.42 o 12 0 2 9023.83 8725.09 179.93 o 14 0 2 606.16 523.34 18.97 o 16 0 2 5842.54 5797.63 125.40 o 18 0 2 234.27 303.34 15.93 o 20 0 2 286.06 305.20 28.80 o 22 0 2 84.66 64.61 12.15 o 24 0 2 6.57 17.90 10.79 o 26 0 2 8.79 33.57 17.35 o 28 0 2 12.50 87.76 28.14 o 30 0 2 38.60 90.28 21.73 o 32 0 2 30.32 53.09 18.36 o 34 0 2 498.85 499.88 41.07 o 36 0 2 5.45 1.11 15.11 o 38 0 2 0.58 5.84 17.57 o -37 1 2 0.02 42.04 17.28 o -35 1 2 549.01 536.67 44.18 o -33 1 2 373.45 400.25 31.51 o -31 1 2 1762.30 1524.52 54.70 o -29 1 2 740.06 621.94 28.97 o -27 1 2 2130.52 1794.62 50.25 o -25 1 2 10.12 12.47 7.47 o -23 1 2 498.08 442.97 17.84 o -21 1 2 8.65 14.20 5.61 o -19 1 2 141.91 124.08 9.86 o -17 1 2 165.59 194.17 9.31 o -15 1 2 330.81 280.90 19.74 o -13 1 2 41.58 33.34 4.07 o -11 1 2 2882.80 2841.01 46.19 o -9 1 2 386.07 484.20 11.80 o -7 1 2 4298.88 3834.90 59.06 o -5 1 2 41619.32 38672.88 540.77 o -3 1 2 350.39 305.39 8.78 o -1 1 2 13.71 25.86 3.44 o 1 1 2 12264.62 11007.50 157.90 o 3 1 2 3871.60 3647.41 56.13 o 5 1 2 7173.91 6632.32 97.82 o 7 1 2 2716.11 2526.37 41.02 o 9 1 2 3921.61 3531.85 61.65 o 11 1 2 5936.92 5363.74 90.30 o 13 1 2 503.06 515.36 15.86 o 15 1 2 489.37 492.38 19.03 o 17 1 2 6826.27 6212.21 106.21 o 19 1 2 340.69 315.75 15.22 o 21 1 2 4.24 24.06 7.02 o 23 1 2 632.21 523.53 32.18 o 25 1 2 58.88 82.28 11.61 o 27 1 2 0.25 26.72 7.66 o 29 1 2 82.03 96.80 13.93 o 31 1 2 35.39 52.29 12.63 o 33 1 2 2.54 13.50 12.96 o 35 1 2 66.36 85.65 19.42 o 37 1 2 6.57 12.64 15.34 o -36 2 2 509.22 511.38 40.39 o -34 2 2 1.07 9.69 14.09 o -32 2 2 314.41 334.79 27.50 o -30 2 2 108.27 115.44 17.36 o -28 2 2 34.80 31.12 12.23 o -26 2 2 51.30 45.72 12.36 o -24 2 2 110.39 114.53 14.86 o -22 2 2 2738.15 2263.95 69.47 o -20 2 2 178.75 158.23 15.48 o -18 2 2 84.95 89.01 12.18 o -16 2 2 169.68 197.02 16.29 o -14 2 2 168.38 151.22 14.62 o -12 2 2 656.65 575.29 17.96 o -10 2 2 6377.53 5751.00 90.84 o -8 2 2 967.34 897.52 21.73 o -6 2 2 1.61 0.56 4.03 o -4 2 2 112.93 110.29 8.42 o -2 2 2 290.39 305.08 14.27 o 0 2 2 2.33 4.60 4.16 o 2 2 2 355.39 319.87 12.86 o 4 2 2 1.35 8.81 6.08 o 6 2 2 580.04 551.62 16.12 o 8 2 2 204.57 228.13 11.35 o 10 2 2 45.48 44.75 6.94 o 12 2 2 139.23 142.23 11.29 o 14 2 2 30.80 22.79 6.46 o 16 2 2 143.04 154.01 12.42 o 18 2 2 101.84 88.36 10.24 o 20 2 2 12.21 32.92 8.67 o 22 2 2 705.62 592.67 23.53 o 24 2 2 10.41 11.50 9.40 o 26 2 2 12.91 44.45 33.85 o 28 2 2 67.06 71.67 17.47 o 30 2 2 107.86 104.01 20.80 o 32 2 2 136.42 127.24 26.13 o 34 2 2 368.46 262.70 37.11 o -31 3 2 3.15 1.96 18.63 o -29 3 2 1.35 3.91 14.87 o -27 3 2 92.35 118.01 23.36 o -25 3 2 12.15 32.80 12.91 o -23 3 2 5.83 22.15 11.47 o -21 3 2 353.22 311.90 25.56 o -19 3 2 118.60 115.33 29.63 o -17 3 2 177.37 187.40 19.76 o -15 3 2 206.40 205.19 19.70 o -13 3 2 1519.21 1287.86 47.01 o -11 3 2 870.91 766.92 37.62 o -9 3 2 1142.23 991.64 40.63 o -7 3 2 23.40 28.94 8.27 o -5 3 2 166.69 201.75 13.89 o -3 3 2 77.36 111.07 10.80 o -1 3 2 602.53 517.45 19.14 o 1 3 2 277.17 285.32 17.20 o 3 3 2 2.05 2.07 6.88 o 5 3 2 3.34 1.45 6.69 o 7 3 2 136.36 150.49 16.31 o 9 3 2 0.20 -1.17 7.40 o 11 3 2 0.45 6.30 8.30 o 13 3 2 687.74 652.00 31.01 o 15 3 2 0.01 15.90 12.26 o 17 3 2 137.96 167.54 23.04 o 19 3 2 95.54 86.88 18.75 o 21 3 2 31.16 29.80 15.26 o 23 3 2 266.43 255.62 29.59 o 25 3 2 198.03 209.14 31.95 o 27 3 2 25.17 29.13 16.58 o 29 3 2 71.46 56.65 19.98 o -22 4 2 153.16 146.45 27.25 o -20 4 2 0.03 13.06 17.04 o -18 4 2 316.34 248.33 31.05 o -16 4 2 25.50 7.71 16.43 o -14 4 2 1616.97 1195.88 66.94 o -12 4 2 115.10 101.49 27.62 o -10 4 2 44.91 32.90 25.88 o -8 4 2 19.24 40.76 24.45 o -6 4 2 3.67 14.47 15.92 o -4 4 2 17.64 29.37 17.29 o -2 4 2 0.51 3.22 11.87 o 0 4 2 334.07 319.86 28.79 o 2 4 2 16.44 60.16 16.57 o 4 4 2 84.08 70.38 16.14 o 6 4 2 82.52 75.51 19.73 o 8 4 2 74.46 59.96 23.14 o 10 4 2 54.51 27.27 31.50 o 12 4 2 790.36 734.87 54.82 o 14 4 2 83.67 113.55 23.00 o 16 4 2 98.21 85.31 21.36 o 18 4 2 0.11 21.02 20.41 o 20 4 2 13.08 5.17 16.08 o 22 4 2 7.66 15.60 18.94 o -37 1 3 58.42 50.01 17.36 o -35 1 3 48.83 60.51 16.69 o -33 1 3 250.19 263.21 26.43 o -31 1 3 94.71 110.85 18.05 o -29 1 3 201.50 181.04 18.44 o -27 1 3 125.20 90.75 19.75 o -25 1 3 216.96 187.15 16.69 o -23 1 3 92.91 102.45 12.42 o -21 1 3 23.33 29.28 7.99 o -19 1 3 61.74 86.57 8.31 o -17 1 3 77.27 91.84 6.86 o -15 1 3 68.47 108.72 6.73 o -13 1 3 1356.92 1427.82 26.82 o -11 1 3 4256.58 4071.53 63.58 o -9 1 3 5155.28 5049.86 76.46 o -7 1 3 489.16 577.77 15.49 o -5 1 3 687.77 692.27 14.47 o -3 1 3 272.90 245.23 7.77 o -1 1 3 2801.95 2350.86 39.19 o 1 1 3 285.69 234.39 10.46 o 3 1 3 80.74 88.75 5.93 o 5 1 3 2608.38 2243.67 36.96 o 7 1 3 905.67 840.85 17.18 o 9 1 3 1991.02 2055.83 37.72 o 11 1 3 1077.68 1006.89 23.62 o 13 1 3 515.73 461.12 14.97 o 15 1 3 2989.33 3020.79 57.07 o 17 1 3 417.58 377.50 15.09 o 19 1 3 982.74 930.51 25.60 o 21 1 3 69.35 88.19 10.10 o 23 1 3 53.13 47.64 8.51 o 25 1 3 226.36 215.70 15.68 o 27 1 3 22.56 40.40 9.32 o 29 1 3 9.13 13.96 9.05 o 31 1 3 82.01 78.90 13.80 o 33 1 3 5.86 20.02 11.73 o 35 1 3 0.71 9.95 16.73 o 37 1 3 241.67 262.30 39.50 o -36 2 3 163.74 238.60 38.31 o -34 2 3 690.83 708.09 38.08 o -32 2 3 16.66 16.51 13.21 o -30 2 3 46.76 59.90 14.54 o -28 2 3 3.43 -1.71 10.45 o -26 2 3 0.13 -2.25 8.95 o -24 2 3 75.61 54.72 11.90 o -22 2 3 100.81 93.95 12.68 o -20 2 3 68.95 67.93 19.06 o -18 2 3 4.95 4.05 6.65 o -16 2 3 879.56 817.28 29.38 o -14 2 3 350.77 305.43 29.69 o -12 2 3 674.15 751.40 22.61 o -10 2 3 2073.90 1961.80 41.81 o -8 2 3 8541.72 8341.21 126.80 o -6 2 3 23.78 31.88 5.31 o -4 2 3 51.33 74.44 7.22 o -2 2 3 403.74 363.86 13.13 o 0 2 3 19.32 24.08 4.72 o 2 2 3 97.76 114.05 13.95 o 4 2 3 440.69 374.31 13.64 o 6 2 3 1051.87 1047.27 25.63 o 8 2 3 1674.40 1590.23 32.03 o 10 2 3 267.54 285.78 14.71 o 12 2 3 697.02 593.79 19.55 o 14 2 3 233.16 239.12 17.28 o 16 2 3 767.68 677.08 22.33 o 18 2 3 212.49 204.18 14.68 o 20 2 3 582.45 575.13 26.38 o 22 2 3 11.17 10.42 8.82 o 24 2 3 2.20 -1.54 8.41 o 26 2 3 61.88 66.71 17.01 o 28 2 3 135.35 129.38 21.15 o 30 2 3 84.35 57.09 20.11 o 32 2 3 308.99 382.90 51.34 o 34 2 3 0.23 14.45 21.69 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