#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/20/2012013.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_2012013_Fobs loop_ _publ_author_name 'Jene, Paul G.' 'Pernin, Christopher G.' 'Ibers, James A.' _publ_section_title ; Comparison of conventional and synchrotron X-ray structure determinations of the adduct 1,2,4,5-tetrahydroxybenzene--2,5-dihydroxy-1,4-benzoquinone (1/1) and a conventional X-ray structure determination of 1,2,4,5-tetrahydroxybenzene monohydrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 730 _journal_page_last 734 _journal_volume 57 _journal_year 2001 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.334 _cell_angle_gamma 90.000 _cell_length_a 13.4874 _cell_length_b 3.6472 _cell_length_c 13.5062 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.7497 _[local]_cod_data_source_file da1173Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p2n in P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.02 _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, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 0 968.59 1008.17 25.49 o 4 0 0 367.72 364.47 6.91 o 6 0 0 6478.44 6342.12 112.83 o 8 0 0 2031.31 2288.26 51.77 o 10 0 0 21.80 21.85 1.54 o 12 0 0 0.34 3.58 2.39 o 14 0 0 3.50 0.60 2.62 o 16 0 0 21.90 21.20 3.63 o 0 1 0 229.54 223.16 7.83 o 1 1 0 476.39 543.01 7.10 o 2 1 0 1470.83 1460.92 16.61 o 3 1 0 131.69 195.71 2.27 o 4 1 0 33.30 31.08 0.70 o 5 1 0 3.37 12.71 0.65 o 6 1 0 91.39 87.33 1.59 o 7 1 0 14.23 28.50 0.91 o 8 1 0 1.43 3.36 0.70 o 9 1 0 200.38 215.66 4.14 o 10 1 0 185.53 184.91 3.80 o 11 1 0 2.97 8.22 1.26 o 12 1 0 102.79 98.98 2.74 o 13 1 0 10.56 12.18 1.50 o 14 1 0 0.49 0.80 1.53 o 15 1 0 10.06 7.49 2.18 o 16 1 0 0.34 -0.65 2.32 o 17 1 0 7.62 8.13 2.60 o 0 2 0 27.40 35.10 1.20 o 1 2 0 1221.45 1227.90 14.23 o 2 2 0 110.39 118.33 1.86 o 3 2 0 409.90 478.18 5.89 o 4 2 0 7.01 6.85 0.70 o 5 2 0 1481.60 1484.16 19.33 o 6 2 0 8.33 12.62 0.95 o 7 2 0 100.21 93.52 2.40 o 8 2 0 28.08 25.94 1.71 o 9 2 0 8.30 7.61 1.21 o 10 2 0 4.33 3.56 1.21 o 11 2 0 3.58 16.82 1.74 o 12 2 0 57.95 51.41 2.75 o 13 2 0 34.68 25.86 2.23 o 14 2 0 11.36 8.53 2.07 o 15 2 0 0.31 0.76 2.13 o 16 2 0 42.34 36.19 4.78 o 0 3 0 2.11 1.32 1.19 o 1 3 0 0.00 0.65 0.85 o 2 3 0 2.59 1.62 1.05 o 3 3 0 715.96 714.48 11.58 o 4 3 0 148.18 148.85 3.40 o 5 3 0 330.30 348.84 6.36 o 6 3 0 94.47 95.80 2.68 o 7 3 0 3.85 5.12 1.55 o 8 3 0 22.03 22.97 1.98 o 9 3 0 7.45 7.23 1.46 o 10 3 0 91.91 86.92 2.83 o 11 3 0 390.02 422.90 7.95 o 12 3 0 16.64 16.39 1.93 o 13 3 0 5.31 5.46 3.23 o 0 4 0 112.01 118.31 5.83 o 1 4 0 50.86 49.01 2.79 o 2 4 0 23.45 14.82 1.65 o 3 4 0 0.25 0.38 1.35 o 4 4 0 10.31 11.26 1.65 o 5 4 0 5.46 4.79 1.62 o 6 4 0 60.64 57.22 3.10 o 7 4 0 49.60 51.50 3.12 o 8 4 0 0.96 0.60 2.20 o 9 4 0 0.04 1.30 3.27 o -17 0 1 12.00 12.26 3.61 o -15 0 1 0.79 -2.33 2.89 o -13 0 1 8.18 7.83 2.39 o -11 0 1 93.18 82.54 4.16 o -9 0 1 241.43 240.22 5.28 o -7 0 1 51.12 38.59 1.47 o -5 0 1 1.14 4.26 0.82 o -3 0 1 7.52 12.79 0.77 o -1 0 1 0.70 4.33 0.29 o 1 0 1 9.40 11.15 0.66 o 3 0 1 20.16 19.60 1.00 o 5 0 1 94.39 98.01 4.16 o 7 0 1 0.01 0.67 1.00 o 9 0 1 23.61 29.65 1.72 o 11 0 1 69.95 61.14 3.54 o 13 0 1 103.71 96.99 5.00 o 15 0 1 5.09 3.04 2.72 o 17 0 1 9.33 5.75 3.65 o -17 1 1 57.03 63.59 3.75 o -16 1 1 9.03 7.26 2.37 o -15 1 1 32.06 24.53 2.39 o -14 1 1 182.11 189.31 4.29 o -13 1 1 46.94 40.59 1.99 o -12 1 1 127.69 114.99 3.53 o -11 1 1 28.90 30.01 1.61 o -10 1 1 170.98 177.87 3.67 o -9 1 1 109.62 110.42 2.60 o -8 1 1 414.01 423.22 7.01 o -7 1 1 348.74 411.76 7.34 o -6 1 1 1093.30 1143.66 14.76 o -5 1 1 58.44 75.50 2.78 o -4 1 1 570.36 556.43 7.37 o -3 1 1 1706.77 1726.99 27.52 o -2 1 1 55.82 108.50 1.69 o -1 1 1 6386.96 5988.64 81.67 o 0 1 1 2284.50 2202.07 27.84 o 1 1 1 5602.63 5397.59 86.14 o 2 1 1 8058.53 7111.12 93.63 o 3 1 1 575.06 571.95 6.12 o 4 1 1 380.10 317.39 3.79 o 5 1 1 334.23 357.18 4.02 o 6 1 1 308.06 310.33 4.07 o 7 1 1 1623.99 1727.67 21.72 o 8 1 1 1615.99 1632.31 18.88 o 9 1 1 144.88 144.96 2.31 o 10 1 1 44.42 30.45 1.29 o 11 1 1 201.89 183.90 3.94 o 12 1 1 50.69 41.85 1.94 o 13 1 1 11.16 4.44 1.44 o 14 1 1 24.75 22.71 1.87 o 15 1 1 107.03 96.67 3.93 o 16 1 1 0.42 0.73 2.37 o -16 2 1 0.96 1.67 3.39 o -15 2 1 1.82 0.94 2.03 o -14 2 1 6.09 6.08 2.12 o -13 2 1 22.08 15.63 2.14 o -12 2 1 227.06 227.94 4.82 o -11 2 1 308.60 310.33 5.93 o -10 2 1 113.77 111.15 5.16 o -9 2 1 163.94 155.55 3.47 o -8 2 1 34.86 36.59 1.76 o -7 2 1 106.22 102.04 2.53 o -6 2 1 2.87 20.38 1.24 o -5 2 1 6.38 16.26 0.97 o -4 2 1 1409.34 1431.15 16.56 o -3 2 1 2193.01 2224.38 25.42 o -2 2 1 5.21 41.89 1.05 o -1 2 1 132.25 122.49 1.90 o 0 2 1 32.26 66.55 1.28 o 1 2 1 0.04 0.65 0.54 o 2 2 1 255.71 237.96 2.87 o 3 2 1 0.10 -0.06 0.59 o 4 2 1 576.20 598.04 7.26 o 5 2 1 285.40 292.40 3.87 o 6 2 1 129.49 122.46 2.33 o 7 2 1 64.98 57.97 1.56 o 8 2 1 5.39 4.45 0.94 o 9 2 1 106.75 99.20 2.66 o 10 2 1 73.16 74.16 2.34 o 11 2 1 0.06 0.53 1.27 o 12 2 1 0.89 4.09 1.73 o 13 2 1 46.57 40.97 2.70 o 14 2 1 8.33 10.24 2.30 o 15 2 1 25.50 21.86 2.78 o -14 3 1 1.71 0.13 3.29 o -13 3 1 6.76 6.77 2.39 o -12 3 1 55.02 61.83 2.68 o -11 3 1 5.01 4.22 1.58 o -10 3 1 22.77 20.29 1.72 o -9 3 1 53.37 58.21 2.32 o -8 3 1 10.60 10.81 1.43 o -7 3 1 3.15 2.04 1.56 o -6 3 1 11.18 8.41 1.26 o -5 3 1 81.41 74.71 2.33 o -4 3 1 85.64 106.08 2.74 o -3 3 1 329.31 347.53 6.38 o -2 3 1 0.09 4.00 1.78 o -1 3 1 21.64 19.89 1.15 o 0 3 1 19.18 15.39 1.13 o 1 3 1 72.71 69.60 1.77 o 2 3 1 227.99 233.51 5.53 o 3 3 1 19.21 19.15 1.70 o 4 3 1 38.08 41.11 1.77 o 5 3 1 56.80 49.60 2.11 o 6 3 1 48.75 46.09 2.44 o 7 3 1 6.71 7.35 1.68 o 8 3 1 4.08 4.68 1.74 o 9 3 1 8.47 8.76 2.68 o 10 3 1 106.65 108.78 3.20 o 11 3 1 0.08 -0.14 1.64 o 12 3 1 2.60 4.30 2.29 o 13 3 1 42.04 37.75 4.60 o -10 4 1 28.46 23.45 4.22 o -9 4 1 3.02 0.13 3.39 o -8 4 1 83.57 79.44 3.72 o -7 4 1 45.01 40.08 4.38 o -6 4 1 32.50 28.44 2.54 o -5 4 1 71.67 71.29 2.72 o -4 4 1 37.95 38.67 2.14 o -3 4 1 8.23 8.88 1.57 o -2 4 1 5.16 4.84 1.44 o -1 4 1 20.73 17.54 2.07 o 0 4 1 0.12 0.19 1.66 o 1 4 1 0.89 -0.60 1.73 o 2 4 1 23.43 27.03 1.87 o 3 4 1 52.60 50.49 2.26 o 4 4 1 10.60 8.62 1.56 o 5 4 1 117.78 110.91 4.30 o 6 4 1 89.44 86.49 3.69 o 7 4 1 8.14 9.91 2.22 o 8 4 1 16.78 17.84 2.59 o 9 4 1 77.58 83.35 5.55 o -16 0 2 6.38 10.89 3.22 o -14 0 2 55.86 56.11 3.82 o -12 0 2 83.07 77.80 4.16 o -10 0 2 978.65 1003.00 18.88 o -8 0 2 925.08 1048.63 19.44 o -6 0 2 4983.52 4917.36 120.07 o -4 0 2 757.05 723.55 13.25 o -2 0 2 5967.91 5148.78 91.32 o 0 0 2 1018.20 880.15 22.38 o 2 0 2 2399.01 2175.26 38.87 o 4 0 2 272.71 263.02 9.73 o 6 0 2 184.07 259.83 5.43 o 8 0 2 19.52 18.15 1.33 o 10 0 2 348.74 375.33 8.38 o 12 0 2 1330.14 1326.75 35.85 o 14 0 2 35.07 24.83 3.33 o 16 0 2 125.40 114.88 6.31 o -17 1 2 52.83 52.94 4.73 o -16 1 2 0.03 1.69 2.11 o -15 1 2 1.00 2.30 2.10 o -14 1 2 10.82 7.93 1.63 o -13 1 2 17.22 22.36 1.70 o -12 1 2 7.32 5.39 1.29 o -11 1 2 200.65 197.22 4.78 o -10 1 2 220.60 224.69 5.22 o -9 1 2 367.26 356.44 6.14 o -8 1 2 185.77 191.75 4.82 o -7 1 2 8.33 18.89 1.05 o -6 1 2 0.69 4.05 0.81 o -5 1 2 41.65 25.23 1.00 o -4 1 2 757.61 821.20 16.35 o -3 1 2 1302.83 1269.55 16.22 o -2 1 2 7.32 6.97 0.58 o -1 1 2 1776.71 1720.90 21.84 o 0 1 2 1904.85 1837.31 26.92 o 1 1 2 31.03 239.64 3.87 o 2 1 2 209.85 206.93 3.93 o 3 1 2 0.12 69.07 1.30 o 4 1 2 509.22 487.87 5.33 o 5 1 2 322.64 361.57 5.05 o 6 1 2 458.05 435.10 5.40 o 7 1 2 89.88 116.97 1.90 o 8 1 2 0.32 0.81 0.68 o 9 1 2 37.38 34.69 1.10 o 10 1 2 7.38 5.55 1.22 o 11 1 2 30.98 26.69 1.62 o 12 1 2 9.00 7.21 1.41 o 13 1 2 24.17 22.95 1.78 o 14 1 2 74.28 75.17 2.71 o 15 1 2 26.46 23.63 2.46 o 16 1 2 0.82 1.36 2.23 o -16 2 2 11.28 13.42 2.49 o -15 2 2 30.04 29.81 2.77 o -14 2 2 31.34 25.23 2.45 o -13 2 2 1.56 0.49 1.44 o -12 2 2 24.91 23.56 1.69 o -11 2 2 416.60 411.36 12.01 o -10 2 2 94.16 90.02 3.19 o -9 2 2 2.96 2.08 1.41 o -8 2 2 0.38 0.28 1.23 o -7 2 2 289.46 317.29 6.97 o -6 2 2 272.35 296.36 5.27 o -5 2 2 83.77 83.32 2.61 o -4 2 2 9.48 11.70 0.77 o -3 2 2 0.48 2.35 0.63 o -2 2 2 25.45 31.79 0.91 o -1 2 2 1247.24 1311.87 15.21 o 0 2 2 474.76 452.55 5.60 o 1 2 2 204.05 210.84 2.61 o 2 2 2 184.93 197.21 2.76 o 3 2 2 293.22 319.77 4.73 o 4 2 2 0.96 1.92 0.67 o 5 2 2 260.83 250.07 3.42 o 6 2 2 157.49 152.27 3.25 o 7 2 2 28.20 27.91 1.88 o 8 2 2 17.21 13.17 1.08 o 9 2 2 0.06 0.10 0.97 o 10 2 2 216.51 203.78 4.30 o 11 2 2 168.22 165.68 4.84 o 12 2 2 20.42 13.26 2.06 o 13 2 2 14.07 14.10 2.14 o 14 2 2 0.54 2.80 2.19 o 15 2 2 9.61 9.20 3.60 o -14 3 2 0.08 1.10 3.48 o -13 3 2 37.31 32.48 2.91 o -12 3 2 12.37 8.95 1.81 o -11 3 2 41.08 37.58 2.15 o -10 3 2 14.37 11.24 1.61 o -9 3 2 42.39 44.91 2.11 o -8 3 2 8.32 7.65 1.46 o -7 3 2 17.15 15.17 1.29 o -6 3 2 358.51 358.29 6.57 o -5 3 2 46.55 52.54 2.02 o -4 3 2 40.92 43.82 1.84 o -3 3 2 9.96 11.72 1.28 o -2 3 2 0.08 -0.31 1.03 o -1 3 2 59.28 56.78 1.63 o 0 3 2 38.74 35.05 1.35 o 1 3 2 219.32 215.74 3.65 o 2 3 2 0.34 0.38 0.90 o 3 3 2 59.69 53.85 1.92 o 4 3 2 21.24 18.59 1.40 o 5 3 2 92.08 87.27 3.18 o 6 3 2 1.46 2.04 1.53 o 7 3 2 65.88 61.17 5.20 o 8 3 2 185.56 184.49 8.85 o 9 3 2 38.25 33.42 2.41 o 10 3 2 32.29 31.08 2.49 o 11 3 2 0.61 -0.08 1.70 o 12 3 2 12.71 14.22 3.75 o 13 3 2 7.61 4.38 3.78 o -10 4 2 3.65 4.23 3.62 o -9 4 2 0.51 0.57 3.28 o -8 4 2 12.06 11.88 2.36 o -7 4 2 33.07 30.46 2.59 o -6 4 2 1.15 0.13 1.53 o -5 4 2 18.07 17.84 1.83 o -4 4 2 5.42 6.10 1.61 o -3 4 2 0.34 0.31 1.41 o -2 4 2 33.21 33.37 2.30 o -1 4 2 0.83 -0.17 1.69 o 0 4 2 0.00 1.56 1.70 o 1 4 2 112.51 115.04 4.02 o 2 4 2 83.76 84.28 5.01 o 3 4 2 9.45 12.13 1.66 o 4 4 2 10.45 8.98 1.96 o 5 4 2 39.24 37.29 2.66 o 6 4 2 1.00 1.85 2.06 o 7 4 2 0.43 4.90 2.13 o 8 4 2 46.76 43.05 3.06 o 9 4 2 0.04 1.04 3.40 o -17 0 3 60.29 68.33 5.03 o -15 0 3 3.41 5.26 2.87 o -13 0 3 39.58 42.24 3.35 o -11 0 3 11.60 11.74 2.08 o -9 0 3 92.37 85.82 2.53 o -7 0 3 27.32 22.30 1.44 o -5 0 3 119.89 81.75 2.15 o -3 0 3 2.44 1.61 0.76 o -1 0 3 6.81 10.24 0.88 o 1 0 3 22.46 19.54 1.15 o 3 0 3 19.37 19.52 1.05 o 5 0 3 166.54 175.57 3.93 o 7 0 3 47.83 53.78 3.83 o 9 0 3 1.56 3.24 1.24 o 11 0 3 26.65 25.29 1.89 o 13 0 3 36.19 35.05 3.57 o 15 0 3 24.66 27.07 3.61 o -17 1 3 63.20 76.62 5.27 o -16 1 3 21.71 17.54 2.52 o -15 1 3 21.35 23.63 2.46 o -14 1 3 169.04 163.47 5.87 o -13 1 3 48.42 47.98 2.02 o -12 1 3 404.08 409.10 7.23 o -11 1 3 567.52 576.64 13.06 o -10 1 3 10.09 18.06 1.29 o -9 1 3 852.99 830.73 12.98 o -8 1 3 18.26 14.33 1.07 o -7 1 3 37.53 45.17 1.59 o -6 1 3 238.00 230.54 3.35 o -5 1 3 2.65 1.41 0.56 o -4 1 3 3187.28 3128.81 81.96 o -3 1 3 2124.05 2005.36 29.39 o -2 1 3 939.05 916.32 11.85 o -1 1 3 780.65 838.61 10.88 o 0 1 3 2367.21 2247.13 36.49 o 1 1 3 666.10 675.55 9.26 o 2 1 3 2644.72 2420.36 58.96 o 3 1 3 390.34 416.98 5.06 o 4 1 3 0.64 4.57 0.60 o 5 1 3 212.70 260.66 3.45 o 6 1 3 7.50 11.84 0.75 o 7 1 3 37.65 28.93 1.02 o 8 1 3 4.13 2.92 1.10 o 9 1 3 63.86 49.21 1.49 o 10 1 3 174.98 158.33 3.53 o 11 1 3 257.44 233.88 4.77 o 12 1 3 7.80 5.91 1.34 o 13 1 3 116.32 105.47 3.11 o 14 1 3 159.16 156.51 4.03 o 15 1 3 0.00 2.35 2.27 o 16 1 3 25.44 25.79 2.98 o -16 2 3 20.51 21.30 2.75 o -15 2 3 3.30 4.58 2.10 o -14 2 3 47.32 48.35 2.79 o -13 2 3 11.65 5.97 1.83 o -12 2 3 39.55 49.26 2.61 o -11 2 3 142.48 128.89 5.75 o -10 2 3 2.23 6.71 2.18 o -9 2 3 386.65 373.61 8.23 o -8 2 3 337.84 332.57 7.37 o -7 2 3 146.06 172.12 4.43 o -6 2 3 63.79 58.78 2.33 o -5 2 3 127.34 129.37 2.83 o -4 2 3 83.03 88.22 2.33 o -3 2 3 2.04 2.03 0.73 o -2 2 3 4.01 5.49 0.76 o -1 2 3 1961.40 2029.66 23.27 o 0 2 3 1605.95 1538.35 17.77 o 1 2 3 0.13 -0.04 0.62 o 2 2 3 26.74 33.41 1.85 o 3 2 3 16.87 15.35 0.82 o 4 2 3 0.57 0.56 0.68 o 5 2 3 44.91 45.66 1.36 o 6 2 3 38.53 31.85 1.56 o 7 2 3 135.83 129.46 3.00 o 8 2 3 342.90 349.05 6.29 o 9 2 3 325.51 315.89 5.05 o 10 2 3 3.42 8.38 1.38 o 11 2 3 2.16 3.75 1.80 o 12 2 3 18.20 18.62 2.26 o 13 2 3 9.83 8.87 2.14 o 14 2 3 28.37 33.93 4.47 o 15 2 3 1.17 -0.37 3.69 o -14 3 3 25.71 27.38 3.02 o -13 3 3 16.53 16.04 2.53 o -12 3 3 17.46 20.27 1.99 o -11 3 3 33.59 32.59 2.10 o -10 3 3 12.10 11.71 1.61 o -9 3 3 102.73 99.39 2.98 o -8 3 3 59.43 62.74 2.32 o -7 3 3 22.65 20.95 1.39 o -6 3 3 3.09 5.48 1.14 o -5 3 3 13.20 15.85 1.40 o -4 3 3 44.35 43.99 1.86 o -3 3 3 16.38 16.02 1.38 o -2 3 3 0.21 0.67 1.07 o -1 3 3 48.69 48.85 1.55 o 0 3 3 238.98 260.60 4.24 o 1 3 3 0.27 1.12 0.90 o 2 3 3 15.35 13.76 1.09 o 3 3 3 42.32 41.94 1.75 o 4 3 3 62.99 53.98 3.94 o 5 3 3 4.38 6.42 1.57 o 6 3 3 94.70 97.49 3.43 o 7 3 3 86.30 88.79 4.73 o 8 3 3 1.36 11.08 1.85 o 9 3 3 62.72 65.33 3.07 o 10 3 3 14.65 11.94 2.16 o 11 3 3 8.95 8.45 3.10 o 12 3 3 9.65 8.51 3.43 o -10 4 3 3.41 2.56 3.30 o -9 4 3 7.65 5.85 3.12 o -8 4 3 1.70 0.54 2.16 o -7 4 3 26.65 22.93 2.03 o -6 4 3 31.96 30.27 2.08 o -5 4 3 72.09 60.73 2.51 o -4 4 3 71.22 76.56 2.74 o -3 4 3 6.89 6.36 1.54 o -2 4 3 0.04 -0.02 1.43 o -1 4 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