#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/46/2224631.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_2224631_Fobs loop_ _publ_author_name 'Yap, Quai Ling' 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Dibromidodi-\m-hydroxido-di-\m~3~-oxido-octaphenyltetratin(IV) ; _journal_coeditor_code HB5234 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m8 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.181 _cell_angle_beta 65.443 _cell_angle_gamma 75.204 _cell_length_a 10.3759 _cell_length_b 10.8247 _cell_length_c 12.0341 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hb5234Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.94 _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' 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 1 0 0 38027.84 35378.88 672.58 o 2 0 0 3161.17 3511.46 72.57 o 3 0 0 15.64 18.88 1.85 o 4 0 0 215.53 267.48 7.73 o 5 0 0 1336.57 1349.19 29.41 o 6 0 0 623.81 631.79 15.94 o 7 0 0 1080.55 1078.01 25.12 o 8 0 0 1278.07 1264.33 44.62 o 9 0 0 1785.97 1754.16 59.52 o 10 0 0 1076.09 1095.79 42.40 o 11 0 0 0.63 3.45 13.20 o 12 0 0 216.12 209.02 23.12 o -11 1 0 283.58 252.36 24.65 o -10 1 0 20.45 1.50 12.55 o -9 1 0 565.69 492.50 25.67 o -8 1 0 61.83 47.37 10.23 o -7 1 0 3128.58 3080.77 65.46 o -6 1 0 10756.50 11198.27 229.24 o -5 1 0 11422.18 11983.79 245.22 o -4 1 0 3585.74 3641.43 88.01 o -3 1 0 46.27 66.34 4.78 o -2 1 0 56.05 82.29 5.36 o 0 1 0 4603.33 4636.83 97.53 o 1 1 0 5501.41 6195.42 339.13 o 2 1 0 10308.78 11765.81 545.36 o 3 1 0 8796.52 8766.69 232.09 o 4 1 0 7484.50 7808.45 160.34 o 5 1 0 299.65 326.49 11.69 o 6 1 0 3493.57 3254.68 67.98 o 7 1 0 6378.26 6252.96 148.19 o 8 1 0 1427.35 1412.88 48.48 o 9 1 0 2278.03 2226.58 72.72 o 10 1 0 549.53 540.23 28.15 o 11 1 0 145.00 119.31 15.76 o 12 1 0 41.69 12.51 14.56 o -11 2 0 224.62 236.76 43.57 o -10 2 0 395.69 394.42 26.34 o -9 2 0 250.77 242.25 21.21 o -8 2 0 280.26 258.64 14.16 o -7 2 0 194.12 202.07 10.64 o -6 2 0 2756.28 2771.51 67.70 o -5 2 0 6742.38 7075.54 167.50 o -4 2 0 8910.03 9243.87 218.33 o -3 2 0 227.93 239.36 10.29 o -2 2 0 1397.91 1417.61 41.80 o -1 2 0 2468.59 2714.35 72.10 o 0 2 0 263.91 271.86 6.92 o 1 2 0 4703.81 4849.35 368.92 o 2 2 0 13683.68 14513.80 857.19 o 3 2 0 5511.56 5626.96 214.16 o 4 2 0 17268.70 18025.65 530.70 o 5 2 0 15012.90 15521.88 457.45 o 6 2 0 2287.07 2321.16 72.67 o 7 2 0 224.12 210.57 16.69 o 8 2 0 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2017.06 83.13 o -3 4 0 152.40 145.34 7.66 o -2 4 0 362.22 265.12 9.20 o -1 4 0 5847.76 5723.77 119.88 o 0 4 0 10900.12 10603.63 221.66 o 1 4 0 1443.63 1364.08 43.03 o 2 4 0 5480.31 5853.29 167.78 o 3 4 0 2964.48 3023.44 79.23 o 4 4 0 1968.34 1910.33 46.87 o 5 4 0 3827.93 3431.37 104.58 o 6 4 0 7202.06 7151.27 213.21 o 7 4 0 4250.79 4187.96 128.11 o 8 4 0 1198.32 1153.03 42.36 o 9 4 0 1227.16 1200.76 44.61 o 10 4 0 382.59 364.96 25.44 o 11 4 0 0.03 -3.27 13.20 o 12 4 0 94.67 66.96 16.02 o -10 5 0 31.46 41.66 25.11 o -9 5 0 1.24 -3.55 10.74 o -8 5 0 361.31 323.09 27.00 o -7 5 0 3750.70 3728.48 150.96 o -6 5 0 6764.14 6903.87 317.61 o -5 5 0 3352.67 3750.07 130.74 o -4 5 0 534.77 746.75 36.12 o -3 5 0 251.06 772.22 26.05 o -1 5 0 3644.30 3655.61 77.10 o 0 5 0 5563.78 5563.18 116.25 o 1 5 0 8643.41 8474.12 240.45 o 2 5 0 5930.83 6070.99 174.84 o 3 5 0 18857.28 18274.15 880.91 o 4 5 0 11742.12 11356.49 266.62 o 5 5 0 638.22 618.80 23.99 o 6 5 0 1650.22 1666.48 54.99 o 7 5 0 1239.10 1280.27 45.23 o 8 5 0 7.11 4.81 10.25 o 9 5 0 579.98 531.63 28.49 o 10 5 0 580.94 562.42 30.71 o 11 5 0 218.38 163.10 18.16 o 12 5 0 24.95 2.87 14.87 o -9 6 0 108.40 91.26 16.65 o -8 6 0 5.52 -10.59 12.27 o -7 6 0 76.73 69.03 13.98 o -6 6 0 47.41 27.08 12.11 o -5 6 0 75.90 174.70 25.15 o -4 6 0 1258.36 1612.37 91.52 o -3 6 0 6954.90 9082.62 656.46 o -2 6 0 7611.32 13121.21 308.36 o 0 6 0 3104.84 3031.28 64.56 o 1 6 0 6208.45 6102.00 239.26 o 2 6 0 2568.15 2436.31 72.34 o 3 6 0 436.66 427.21 17.50 o 4 6 0 66.72 44.61 5.73 o 5 6 0 1051.53 993.73 27.07 o 6 6 0 15.91 -4.86 8.34 o 7 6 0 36.28 30.67 11.85 o 8 6 0 85.90 78.09 12.53 o 9 6 0 1308.70 1270.22 47.65 o 10 6 0 2449.71 2543.98 84.40 o 11 6 0 1250.87 1222.62 48.93 o -9 7 0 113.83 74.13 17.52 o -8 7 0 494.29 534.15 36.26 o -6 7 0 139.81 244.91 25.64 o -5 7 0 1403.55 1316.89 59.90 o -4 7 0 605.98 732.64 47.02 o -3 7 0 1470.92 1596.83 51.11 o -2 7 0 4654.89 4648.12 135.67 o -1 7 0 3606.91 3658.45 77.72 o 0 7 0 1856.46 2014.86 50.52 o 1 7 0 403.93 434.10 17.91 o 2 7 0 700.65 656.31 24.27 o 3 7 0 1223.47 1264.04 40.49 o 4 7 0 5364.79 5325.05 154.98 o 5 7 0 6712.41 6736.41 194.14 o 6 7 0 2307.51 2293.49 79.00 o 7 7 0 430.45 439.95 24.16 o 8 7 0 261.69 265.18 21.26 o 9 7 0 16.88 31.25 12.84 o 10 7 0 51.99 48.09 14.69 o 11 7 0 72.54 47.94 16.21 o -8 8 0 809.38 822.57 47.00 o -7 8 0 1875.87 1824.68 82.11 o -6 8 0 823.48 807.75 43.65 o -5 8 0 33.40 26.89 13.17 o -4 8 0 215.56 187.91 22.60 o -3 8 0 91.08 74.08 13.46 o -2 8 0 1898.63 1926.95 82.49 o -1 8 0 2599.52 3155.55 128.35 o 0 8 0 1492.00 1864.50 58.60 o 1 8 0 1838.06 1933.12 60.52 o 2 8 0 2288.46 2182.95 66.82 o 3 8 0 844.20 718.27 27.42 o 4 8 0 182.63 140.32 12.38 o 5 8 0 1429.16 1424.18 71.89 o 6 8 0 1572.22 1518.92 75.89 o 7 8 0 318.65 283.07 38.65 o 8 8 0 101.46 73.86 13.64 o 9 8 0 51.22 24.86 13.79 o 10 8 0 4.11 -19.35 14.06 o 11 8 0 1.67 -23.39 15.60 o -7 9 0 0.01 -9.77 15.74 o -6 9 0 1.45 220.70 27.13 o -4 9 0 592.14 658.31 39.12 o -3 9 0 693.20 748.07 41.57 o -1 9 0 1648.00 1736.71 76.07 o 0 9 0 4001.91 4164.28 167.56 o 1 9 0 1701.61 1772.24 56.55 o 2 9 0 1002.35 981.26 29.07 o 3 9 0 204.49 172.43 14.04 o 4 9 0 153.28 133.93 17.57 o 5 9 0 3.46 -6.75 14.32 o 6 9 0 64.43 17.77 16.22 o 7 9 0 213.19 118.82 20.35 o 8 9 0 1302.02 1248.09 68.91 o 9 9 0 1632.39 1742.55 76.66 o 10 9 0 879.48 919.74 41.38 o -6 10 0 596.91 635.61 41.84 o -5 10 0 1192.31 1189.03 59.72 o -4 10 0 1176.45 1287.50 62.38 o -3 10 0 2457.99 2424.04 104.08 o -2 10 0 1376.51 1350.09 63.09 o -1 10 0 110.96 81.48 14.98 o 0 10 0 41.21 34.60 12.73 o 1 10 0 7.50 -1.36 11.32 o 2 10 0 868.12 906.32 34.20 o 3 10 0 3672.52 3753.04 125.04 o 4 10 0 3694.35 3744.30 112.05 o 5 10 0 1329.13 1079.15 62.10 o 6 10 0 298.83 161.34 23.50 o 7 10 0 53.67 21.19 19.51 o 8 10 0 83.38 57.64 20.61 o 9 10 0 332.46 420.67 42.67 o -5 11 0 109.40 97.04 20.24 o -4 11 0 19.89 18.05 16.72 o -3 11 0 134.34 112.74 18.89 o -2 11 0 190.74 219.15 26.54 o -1 11 0 172.11 185.88 25.58 o 0 11 0 298.26 306.88 28.69 o 1 11 0 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