#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/15/2211556.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_2211556_Fobs loop_ _publ_author_name 'Wei, Lin-Heng' _publ_section_title ; Ammonium 2,4-dihydroxybenzoate monohydrate ; _journal_coeditor_code OB2090 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5542 _journal_page_last o5543 _journal_volume 62 _journal_year 2006 _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 109.186 _cell_angle_gamma 90.000 _cell_length_a 15.5715 _cell_length_b 15.9806 _cell_length_c 7.3688 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file ob2090Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 061010BM in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.09 _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 2 0 0 22523.89 21600.02 442.13 o 4 0 0 8354.81 8508.96 173.26 o 6 0 0 588.37 824.86 19.32 o 8 0 0 13468.61 13770.31 280.14 o 10 0 0 1426.00 1476.48 36.94 o 12 0 0 98.16 76.12 7.72 o 14 0 0 2109.95 1729.79 61.66 o 16 0 0 1049.10 827.12 36.48 o 18 0 0 111.44 138.81 15.00 o 1 1 0 2810.71 2837.95 41.39 o 3 1 0 1435.36 1558.08 26.69 o 5 1 0 122.44 98.95 2.66 o 7 1 0 379.68 385.20 7.59 o 9 1 0 635.19 638.91 11.89 o 11 1 0 21.77 19.46 2.07 o 13 1 0 34.40 22.95 3.95 o 15 1 0 27.62 34.28 5.19 o 17 1 0 72.22 66.07 14.63 o 0 2 0 1543.71 1575.43 46.85 o 2 2 0 3884.11 3627.80 52.55 o 4 2 0 1557.70 1576.03 27.45 o 6 2 0 283.48 248.63 5.29 o 8 2 0 3869.37 3841.16 57.34 o 10 2 0 242.73 233.18 6.44 o 12 2 0 337.30 288.72 8.96 o 14 2 0 476.90 405.57 14.98 o 16 2 0 143.77 182.22 10.39 o 18 2 0 0.21 2.81 3.66 o 1 3 0 759.78 900.69 12.37 o 3 3 0 8641.90 8162.14 136.00 o 5 3 0 7087.65 7263.62 120.96 o 7 3 0 244.26 217.61 8.08 o 9 3 0 4.26 2.18 0.97 o 11 3 0 1.79 2.37 1.48 o 13 3 0 1285.41 1175.30 27.25 o 15 3 0 41.33 32.46 5.07 o 17 3 0 4.38 2.22 6.91 o 0 4 0 4284.33 4238.17 70.80 o 2 4 0 276.56 209.17 9.37 o 4 4 0 815.76 711.47 11.74 o 6 4 0 633.20 617.66 10.84 o 8 4 0 456.07 410.41 9.49 o 10 4 0 29.11 25.75 3.87 o 12 4 0 0.59 1.74 1.57 o 14 4 0 13.03 12.08 2.68 o 16 4 0 9.83 11.67 4.63 o 1 5 0 4497.40 4837.50 70.32 o 3 5 0 24917.54 22275.57 602.94 o 5 5 0 6849.56 7517.59 125.43 o 7 5 0 134.58 119.35 4.68 o 9 5 0 254.09 221.31 10.41 o 11 5 0 9.73 13.90 3.43 o 13 5 0 1425.02 1251.21 102.13 o 15 5 0 12.40 11.96 2.94 o 17 5 0 4.63 21.79 7.41 o 0 6 0 1544.35 1596.10 28.34 o 2 6 0 2472.28 2947.47 39.19 o 4 6 0 7811.15 8709.70 112.27 o 6 6 0 560.67 466.58 8.87 o 8 6 0 20.74 21.71 2.43 o 10 6 0 3569.71 3489.37 70.00 o 12 6 0 1137.46 1116.18 24.14 o 14 6 0 59.10 61.35 6.58 o 16 6 0 23.86 31.11 8.27 o 1 7 0 745.74 716.33 11.03 o 3 7 0 1922.83 1889.62 26.11 o 5 7 0 3691.19 3994.46 52.91 o 7 7 0 106.37 133.99 3.96 o 9 7 0 1602.23 1556.79 30.39 o 11 7 0 2155.05 2182.29 63.44 o 13 7 0 211.74 200.79 10.09 o 15 7 0 73.48 86.14 8.00 o 0 8 0 4048.02 4029.90 68.83 o 2 8 0 4960.20 5478.40 71.78 o 4 8 0 6139.59 6573.70 85.68 o 6 8 0 90.79 121.86 3.78 o 8 8 0 47.45 50.86 3.05 o 10 8 0 5385.01 5343.17 93.61 o 12 8 0 775.51 763.51 23.07 o 14 8 0 7.01 7.46 3.36 o 16 8 0 114.07 146.03 10.49 o 1 9 0 183.06 172.55 4.21 o 3 9 0 15.61 17.84 1.55 o 5 9 0 434.93 488.08 8.67 o 7 9 0 17.57 14.27 3.01 o 9 9 0 522.29 531.89 12.42 o 11 9 0 7.09 10.24 3.10 o 13 9 0 197.54 165.13 19.07 o 15 9 0 51.37 48.20 6.82 o 0 10 0 1440.98 1538.71 28.82 o 2 10 0 870.63 872.87 12.62 o 4 10 0 1332.71 1302.58 21.74 o 6 10 0 926.28 882.26 16.17 o 8 10 0 907.35 856.58 19.04 o 10 10 0 124.11 102.92 13.64 o 12 10 0 136.91 142.99 9.38 o 14 10 0 100.52 120.92 9.51 o 1 11 0 172.11 163.69 4.42 o 3 11 0 22.05 24.97 1.77 o 5 11 0 25.41 28.82 2.16 o 7 11 0 0.49 2.07 1.55 o 9 11 0 13.96 14.78 3.38 o 11 11 0 322.13 308.23 14.01 o 13 11 0 116.39 118.78 9.38 o 15 11 0 34.45 47.41 6.96 o 0 12 0 3529.10 3518.65 98.21 o 2 12 0 52.20 59.58 2.77 o 4 12 0 1695.83 1648.74 27.33 o 6 12 0 82.47 80.22 5.03 o 8 12 0 265.71 265.40 12.34 o 10 12 0 433.33 412.74 15.88 o 12 12 0 73.35 91.02 8.64 o 14 12 0 31.98 40.02 6.47 o 1 13 0 1.53 1.40 1.15 o 3 13 0 102.17 105.39 4.48 o 5 13 0 88.45 103.94 5.57 o 7 13 0 1283.12 1121.28 24.48 o 9 13 0 547.77 532.04 18.70 o 11 13 0 48.48 62.83 10.55 o 13 13 0 27.27 30.09 5.50 o 0 14 0 4473.20 4491.65 78.83 o 2 14 0 1234.73 1276.51 20.30 o 4 14 0 117.91 105.22 7.36 o 6 14 0 581.07 548.43 19.76 o 8 14 0 20.39 19.43 4.23 o 10 14 0 157.99 145.38 11.39 o 12 14 0 131.65 177.08 11.94 o 1 15 0 508.70 506.17 10.40 o 3 15 0 1799.35 1762.84 30.37 o 5 15 0 369.75 355.80 18.60 o 7 15 0 213.97 197.49 10.60 o 9 15 0 9.60 9.37 3.51 o 11 15 0 26.28 21.43 5.16 o 0 16 0 7.24 6.84 3.27 o 2 16 0 0.60 1.28 2.24 o 4 16 0 32.03 19.47 8.34 o 6 16 0 1.39 0.20 2.73 o 8 16 0 28.92 24.21 4.88 o 10 16 0 25.83 26.83 5.36 o 1 17 0 26.23 27.82 3.30 o 3 17 0 84.88 106.60 11.39 o 5 17 0 51.36 64.04 7.15 o 7 17 0 15.94 12.46 3.87 o 9 17 0 59.23 56.83 7.32 o 0 18 0 105.24 113.68 8.64 o 2 18 0 0.66 4.42 2.86 o 4 18 0 38.34 32.59 7.90 o 6 18 0 3.63 5.37 5.25 o 1 19 0 101.08 105.37 7.29 o 3 19 0 179.40 240.90 17.96 o -17 1 1 5.21 4.67 3.43 o -15 1 1 105.98 114.73 15.03 o -13 1 1 250.09 258.72 7.17 o -11 1 1 83.10 82.94 8.39 o -9 1 1 7818.82 9028.64 131.33 o -7 1 1 3361.81 3649.94 62.48 o -5 1 1 47.33 53.89 1.94 o -3 1 1 593.37 504.45 7.34 o -1 1 1 90.09 48.74 1.47 o 1 1 1 2197.00 2216.16 32.50 o 3 1 1 761.54 741.25 11.79 o 5 1 1 2906.60 3159.79 46.75 o 7 1 1 8076.48 9360.18 135.44 o 9 1 1 637.86 756.29 13.75 o 11 1 1 517.65 547.46 13.42 o 13 1 1 301.15 302.03 18.42 o 15 1 1 58.04 68.49 19.75 o 17 1 1 56.18 57.21 7.16 o -18 2 1 0.33 0.00 4.38 o -16 2 1 6.39 10.98 3.50 o -14 2 1 484.01 495.30 13.76 o -12 2 1 34.78 49.82 3.22 o -10 2 1 24.93 19.50 2.26 o -8 2 1 781.75 973.87 16.48 o -6 2 1 4733.57 5141.45 75.12 o -4 2 1 193.48 182.10 3.41 o -2 2 1 2988.27 3038.12 44.22 o 0 2 1 103.62 50.13 1.31 o 2 2 1 2268.08 2204.36 37.93 o 4 2 1 0.00 1.06 0.73 o 6 2 1 0.94 3.62 0.74 o 8 2 1 2191.47 2386.60 36.73 o 10 2 1 1.41 0.00 1.14 o 12 2 1 161.59 165.65 9.69 o 14 2 1 4.47 4.67 3.09 o 16 2 1 108.75 122.45 9.78 o -17 3 1 197.41 212.88 16.60 o -15 3 1 120.23 115.06 10.51 o -13 3 1 11.94 4.25 3.83 o -11 3 1 174.99 192.75 5.58 o -9 3 1 87.95 58.26 2.80 o -7 3 1 821.36 1015.68 16.84 o -5 3 1 21.28 10.85 1.67 o -3 3 1 2607.78 2412.77 29.00 o -1 3 1 116.81 150.74 4.76 o 1 3 1 1472.84 1632.51 24.62 o 3 3 1 55.43 56.95 2.47 o 5 3 1 3109.63 3118.29 54.23 o 7 3 1 86.50 108.63 3.14 o 9 3 1 13.18 17.57 2.25 o 11 3 1 30.38 24.06 3.74 o 13 3 1 179.33 173.29 13.49 o 15 3 1 18.27 24.57 4.99 o 17 3 1 41.77 45.04 14.57 o -18 4 1 0.20 5.74 5.00 o -16 4 1 93.40 96.23 8.11 o -14 4 1 292.85 268.38 9.21 o -12 4 1 301.36 318.97 9.55 o -10 4 1 371.26 339.50 15.63 o -8 4 1 44.09 40.45 2.32 o -6 4 1 3506.92 3526.39 52.39 o -4 4 1 424.57 436.18 7.52 o -2 4 1 3504.88 3475.13 41.33 o 0 4 1 633.91 707.24 10.78 o 2 4 1 708.37 671.33 11.05 o 4 4 1 57.67 59.63 2.78 o 6 4 1 142.38 159.16 5.43 o 8 4 1 143.99 150.00 8.80 o 10 4 1 1.09 0.99 2.24 o 12 4 1 39.46 42.73 4.08 o 14 4 1 15.82 23.19 4.55 o 16 4 1 22.23 24.07 5.18 o -17 5 1 2.84 0.00 4.63 o -15 5 1 109.23 100.47 7.90 o -13 5 1 640.18 651.73 16.04 o -11 5 1 2171.57 2179.15 40.88 o -9 5 1 124.83 102.91 3.63 o -7 5 1 59.95 68.65 2.68 o -5 5 1 538.22 533.39 7.71 o -3 5 1 38.26 25.52 1.22 o -1 5 1 416.14 442.44 6.99 o 1 5 1 4091.67 4288.60 55.95 o 3 5 1 4265.46 4743.59 69.36 o 5 5 1 906.86 925.74 18.43 o 7 5 1 744.20 739.48 16.02 o 9 5 1 253.90 265.42 8.85 o 11 5 1 419.47 438.92 12.55 o 13 5 1 97.82 109.22 6.45 o 15 5 1 123.40 113.64 13.39 o -16 6 1 0.01 1.29 2.86 o -14 6 1 88.80 98.59 7.90 o -12 6 1 2815.75 2794.86 64.09 o -10 6 1 1998.58 1913.13 30.81 o -8 6 1 84.79 83.90 4.87 o -6 6 1 423.26 391.65 6.81 o -4 6 1 4064.21 4657.40 55.52 o -2 6 1 47.48 70.16 1.96 o 0 6 1 899.04 848.94 13.92 o 2 6 1 4524.37 5171.00 67.45 o 4 6 1 2144.91 2355.82 35.74 o 6 6 1 212.32 188.31 7.06 o 8 6 1 613.27 554.76 13.34 o 10 6 1 489.19 461.46 12.36 o 12 6 1 13.02 18.59 4.88 o 14 6 1 59.59 78.40 6.14 o 16 6 1 7.63 15.03 4.72 o -17 7 1 0.14 10.29 3.78 o -15 7 1 1.08 6.48 3.08 o -13 7 1 1425.34 1377.21 36.06 o -11 7 1 3158.24 3185.04 71.82 o -9 7 1 499.34 455.39 18.42 o -7 7 1 56.27 78.62 2.67 o -5 7 1 1497.77 1662.31 21.21 o -3 7 1 4290.50 4391.92 57.73 o -1 7 1 2982.89 3063.40 60.98 o 1 7 1 3995.68 4076.06 53.79 o 3 7 1 20.48 29.79 1.68 o 5 7 1 0.02 4.91 0.92 o 7 7 1 511.22 470.22 16.73 o 9 7 1 3548.03 3546.29 63.85 o 11 7 1 5339.46 5419.97 95.62 o 13 7 1 12.94 19.54 4.05 o 15 7 1 11.26 13.39 5.86 o -16 8 1 65.17 82.48 8.43 o -14 8 1 74.59 73.14 7.19 o -12 8 1 87.76 98.98 12.25 o -10 8 1 674.04 707.20 20.99 o -8 8 1 1167.28 1175.67 26.64 o -6 8 1 26.65 32.22 1.79 o -4 8 1 70.62 82.48 2.39 o -2 8 1 302.85 297.24 5.23 o 0 8 1 162.55 186.18 5.79 o 2 8 1 250.96 330.16 6.30 o 4 8 1 4.56 6.46 1.22 o 6 8 1 541.15 543.98 15.62 o 8 8 1 890.74 913.12 45.52 o 10 8 1 509.02 492.53 23.39 o 12 8 1 866.69 796.67 65.01 o 14 8 1 22.86 15.30 3.88 o -15 9 1 43.48 43.88 10.40 o -13 9 1 29.27 24.00 4.45 o -11 9 1 146.57 132.83 8.72 o -9 9 1 371.63 357.61 13.09 o -7 9 1 155.12 147.16 4.59 o -5 9 1 31.18 17.89 1.39 o -3 9 1 2129.35 2324.93 32.09 o -1 9 1 4.95 9.36 1.05 o 1 9 1 1976.21 2066.76 28.91 o 3 9 1 607.04 669.89 11.08 o 5 9 1 49.95 44.71 2.93 o 7 9 1 345.42 330.34 8.16 o 9 9 1 0.43 0.70 1.55 o 11 9 1 219.52 213.82 27.00 o 13 9 1 40.92 37.04 5.52 o 15 9 1 36.81 37.59 5.96 o -16 10 1 35.12 51.50 10.15 o -14 10 1 0.98 0.00 5.77 o -12 10 1 8.39 15.16 3.67 o -10 10 1 71.11 64.04 6.24 o -8 10 1 82.23 76.66 6.31 o -6 10 1 9.13 8.31 1.40 o -4 10 1 472.83 491.41 8.05 o -2 10 1 818.44 876.00 12.66 o 0 10 1 1.23 2.23 1.03 o 2 10 1 58.24 63.82 2.72 o 4 10 1 0.01 2.32 1.32 o 6 10 1 4.98 3.86 1.35 o 8 10 1 5.22 2.58 1.65 o 10 10 1 201.40 207.58 8.64 o 12 10 1 17.43 20.64 4.75 o 14 10 1 0.05 0.00 2.74 o -15 11 1 224.02 240.86 12.75 o -13 11 1 83.42 103.34 19.57 o -11 11 1 24.47 24.10 4.72 o -9 11 1 1.00 0.00 2.02 o -7 11 1 109.75 99.67 6.98 o -5 11 1 80.98 77.69 3.30 o -3 11 1 36.75 33.93 3.83 o -1 11 1 817.83 799.81 13.20 o 1 11 1 622.49 583.86 18.29 o 3 11 1 7.87 6.26 1.27 o 5 11 1 6.87 9.01 1.84 o 7 11 1 35.28 33.12 2.97 o 9 11 1 0.09 2.04 1.78 o 11 11 1 0.04 1.50 2.65 o 13 11 1 4.60 4.66 3.92 o -14 12 1 443.84 503.09 19.48 o -12 12 1 108.05 93.55 8.62 o -10 12 1 25.67 25.89 4.72 o -8 12 1 21.24 13.35 3.33 o -6 12 1 86.09 75.25 4.10 o -4 12 1 227.69 230.08 5.84 o -2 12 1 2536.77 2413.24 62.16 o 0 12 1 2473.94 2332.21 52.78 o 2 12 1 67.72 77.32 3.39 o 4 12 1 361.77 341.52 8.57 o 6 12 1 12.41 18.23 2.37 o 8 12 1 398.08 338.67 28.89 o 10 12 1 0.62 0.00 2.13 o 12 12 1 169.63 200.62 11.08 o -13 13 1 76.43 97.41 9.16 o -11 13 1 0.57 2.75 2.83 o -9 13 1 1047.93 912.10 27.12 o -7 13 1 211.17 213.22 10.30 o -5 13 1 2.17 2.15 1.49 o -3 13 1 349.84 328.38 7.44 o -1 13 1 224.72 213.44 6.43 o 1 13 1 208.49 205.49 5.53 o 3 13 1 0.10 0.00 1.20 o 5 13 1 58.90 45.44 3.50 o 7 13 1 359.30 304.44 15.17 o 9 13 1 0.08 0.64 2.68 o 11 13 1 304.13 345.49 15.08 o -12 14 1 112.72 118.97 10.06 o -10 14 1 129.84 136.65 9.95 o -8 14 1 204.86 208.70 10.69 o -6 14 1 158.56 162.48 9.01 o -4 14 1 0.05 1.04 1.34 o -2 14 1 2480.77 2442.23 39.61 o 0 14 1 3862.66 3937.12 60.64 o 2 14 1 1.81 1.95 1.51 o 4 14 1 67.32 66.28 5.04 o 6 14 1 70.27 91.28 6.03 o 8 14 1 117.14 127.95 22.25 o 10 14 1 2.37 9.51 7.28 o -11 15 1 1.31 13.90 5.68 o -9 15 1 264.01 219.44 11.65 o -7 15 1 2.85 3.57 3.07 o -5 15 1 16.17 15.79 2.97 o -3 15 1 257.04 253.16 7.24 o -1 15 1 18.89 22.49 2.41 o 1 15 1 1851.70 1786.71 35.52 o 3 15 1 199.93 174.13 22.99 o 5 15 1 23.97 17.01 3.31 o 7 15 1 341.64 322.40 11.27 o 9 15 1 344.60 361.06 15.54 o -10 16 1 49.46 71.92 8.07 o -8 16 1 104.03 104.60 8.97 o -6 16 1 123.40 97.74 8.31 o -4 16 1 128.14 118.96 7.02 o -2 16 1 26.39 23.88 3.41 o 0 16 1 246.94 251.32 9.08 o 2 16 1 66.11 77.29 21.23 o 4 16 1 27.80 28.98 5.77 o 6 16 1 26.78 34.38 7.30 o 8 16 1 59.59 66.01 7.47 o -9 17 1 22.30 32.75 5.69 o -7 17 1 37.37 36.98 5.80 o -5 17 1 17.58 23.82 3.99 o -3 17 1 90.01 86.61 6.32 o -1 17 1 4.03 2.69 2.27 o 1 17 1 11.72 13.16 5.00 o 3 17 1 0.06 2.67 3.25 o 5 17 1 245.22 250.49 12.22 o 7 17 1 0.16 0.00 4.14 o -6 18 1 35.37 38.18 6.04 o -4 18 1 29.67 42.57 5.02 o -2 18 1 114.44 124.27 9.67 o 0 18 1 249.95 271.42 17.34 o 2 18 1 0.74 1.93 3.47 o 4 18 1 6.75 10.68 4.42 o 6 18 1 15.50 14.69 6.79 o -5 19 1 82.61 90.36 12.53 o -3 19 1 110.26 108.94 9.36 o -1 19 1 6.55 7.23 3.93 o 1 19 1 122.95 143.62 10.20 o 3 19 1 62.69 81.88 8.55 o -18 0 2 62.56 52.96 9.32 o -16 0 2 727.81 571.66 26.97 o -14 0 2 4.44 7.02 2.60 o -12 0 2 324.49 298.08 10.78 o -10 0 2 515.60 510.93 20.80 o -8 0 2 1065.29 1199.92 39.75 o -6 0 2 9974.56 10109.94 206.16 o -4 0 2 25680.36 26612.90 559.91 o -2 0 2 80137.78 57603.92 4531.28 o 2 0 2 26368.17 24720.24 499.50 o 4 0 2 5203.03 5518.79 113.83 o 6 0 2 340.11 292.92 14.54 o 8 0 2 2492.81 2456.15 53.87 o 10 0 2 513.49 521.17 24.07 o 12 0 2 3986.45 3942.62 126.16 o 14 0 2 192.57 159.92 13.70 o 16 0 2 131.61 142.14 15.12 o -19 1 2 6.46 10.80 6.54 o -17 1 2 12.20 4.99 3.52 o -15 1 2 732.16 618.10 33.53 o -13 1 2 298.32 254.68 8.84 o -11 1 2 47.95 53.12 3.34 o -9 1 2 194.64 176.98 4.89 o -7 1 2 3307.89 3487.60 52.05 o -5 1 2 240.63 259.94 5.29 o -3 1 2 1475.51 1597.35 21.35 o -1 1 2 19354.79 20682.28 342.71 o 1 1 2 19142.55 20591.64 294.53 o 3 1 2 332.60 317.20 6.16 o 5 1 2 128.90 124.79 3.38 o 7 1 2 451.92 441.08 8.74 o 9 1 2 159.77 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