#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/18/2101841.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_2101841_Fobs loop_ _publ_author_name 'Ferguson, G.' 'Bell, W.' 'Coupar, P. I.' 'Glidewell, C.' _publ_section_title ; Crystal Engineering Using Trisphenols. Three-Dimensional Hydrogen-Bonding Networks in 1,1,1-Tris(4-hydroxyphenyl)ethane, its Hydrated Adduct with 1,4-Diazabicyclo[2.2.2]octane (1/1/1) and its Adduct with Piperazine (4/3) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 534 _journal_page_last 543 _journal_volume 53 _journal_year 1997 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'I -2ya' _symmetry_space_group_name_H-M 'I 1 a 1' _exptl_crystal_F_000 648.00 _[local]_cod_data_source_file ab03621sup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' ME-C-TRIOL in Ia' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.83 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0 1 -13 19.48 41.73 39.80 o 2 1 -13 2.96 40.57 29.37 o 1 2 -13 17.79 40.96 37.48 o 3 2 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36.71 35.17 o 0 3 -11 115.59 112.48 24.74 o 2 3 -11 86.92 86.96 28.21 o 4 3 -11 19.83 34.78 32.46 o 6 3 -11 31.33 39.80 40.57 o 1 4 -11 588.06 534.93 35.22 o 3 4 -11 269.34 318.25 30.16 o 5 4 -11 42.83 37.48 40.58 o 0 5 -11 108.27 66.87 29.37 o 2 5 -11 143.16 136.07 31.70 o 4 5 -11 161.54 158.49 28.22 o 6 5 -11 87.56 40.58 51.02 o 1 6 -11 88.94 72.66 32.08 o 3 6 -11 196.10 162.76 33.64 o 5 6 -11 64.95 38.65 40.96 o 0 7 -11 98.92 124.07 23.96 o 2 7 -11 152.46 151.14 27.45 o 4 7 -11 30.96 55.26 27.05 o 1 8 -11 20.98 36.32 27.05 o 3 8 -11 25.62 45.21 27.44 o 5 8 -11 97.95 60.29 34.40 o 0 9 -11 32.56 38.26 41.73 o 2 9 -11 25.56 66.08 24.73 o 4 9 -11 62.39 68.02 40.96 o 1 10 -11 83.82 143.00 31.69 o 3 10 -11 48.88 100.86 27.82 o 0 11 -11 48.02 44.05 36.33 o 2 11 -11 40.22 55.26 27.44 o 1 12 -11 6.00 41.34 38.25 o 0 0 -10 97.57 107.06 27.06 o 2 0 -10 1049.88 1091.48 52.73 o 4 0 -10 111.40 67.64 54.11 o 6 0 -10 21.79 35.94 51.78 o 1 1 -10 253.17 213.85 25.14 o 3 1 -10 129.12 138.39 28.22 o 5 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58.35 27.05 o 1 11 -10 120.82 179.73 32.08 o 3 11 -10 102.75 136.82 30.92 o 5 11 -10 47.18 64.15 32.07 o 0 12 -10 8.15 38.25 50.23 o 2 12 -10 28.31 37.87 28.60 o 4 12 -10 10.74 40.19 29.75 o 1 13 -10 35.75 54.10 27.82 o 3 13 -10 2.65 40.18 35.16 o 0 14 -10 46.26 41.74 38.64 o 2 14 -10 28.88 40.96 41.35 o 0 1 -9 191.62 223.87 22.04 o 2 1 -9 277.68 259.14 23.59 o 4 1 -9 425.08 413.26 29.02 o 6 1 -9 172.74 175.90 25.13 o 8 1 -9 57.37 105.89 34.01 o 1 2 -9 642.09 637.48 30.21 o 3 2 -9 77.16 87.35 25.12 o 5 2 -9 372.59 321.08 28.24 o 7 2 -9 8.72 37.09 42.12 o 0 3 -9 738.69 809.66 32.15 o 2 3 -9 281.79 244.44 23.59 o 4 3 -9 214.64 228.13 23.20 o 6 3 -9 29.75 45.21 29.37 o 8 3 -9 29.77 41.73 49.08 o 1 4 -9 45.79 43.28 22.03 o 3 4 -9 963.03 961.43 36.05 o 5 4 -9 37.24 30.91 27.05 o 7 4 -9 18.04 37.87 30.91 o 0 5 -9 198.30 198.35 22.43 o 2 5 -9 900.00 882.95 34.50 o 4 5 -9 336.84 368.63 27.85 o 6 5 -9 214.38 214.58 33.64 o 1 6 -9 206.49 209.18 22.81 o 3 6 -9 808.98 765.18 34.09 o 5 6 -9 46.51 32.46 41.35 o 7 6 -9 0.40 39.03 35.93 o 0 7 -9 77.98 59.91 23.96 o 2 7 -9 176.40 191.76 21.65 o 4 7 -9 254.02 279.20 25.91 o 6 7 -9 42.63 36.33 43.28 o 1 8 -9 38.72 56.42 22.03 o 3 8 -9 668.51 677.63 34.46 o 5 8 -9 223.72 270.26 31.32 o 7 8 -9 9.35 44.05 43.66 o 0 9 -9 72.62 78.46 29.76 o 2 9 -9 140.39 168.54 22.42 o 4 9 -9 30.68 65.69 26.66 o 6 9 -9 7.73 38.25 41.34 o 1 10 -9 151.01 149.22 27.83 o 3 10 -9 74.49 69.95 24.35 o 5 10 -9 65.24 36.33 44.06 o 0 11 -9 118.59 80.78 57.21 o 2 11 -9 267.01 276.10 27.84 o 4 11 -9 238.67 208.41 27.84 o 6 11 -9 40.34 40.96 44.05 o 1 12 -9 59.55 34.39 42.51 o 3 12 -9 2.33 35.55 34.00 o 5 12 -9 28.88 86.17 22.80 o 0 13 -9 350.68 315.99 40.61 o 2 13 -9 55.59 63.76 27.82 o 4 13 -9 25.59 75.74 23.18 o 1 14 -9 2.45 37.87 27.82 o 3 14 -9 6.66 38.64 42.50 o 0 15 -9 71.16 40.19 62.61 o 2 15 -9 26.52 39.80 28.21 o 1 16 -9 2.49 41.34 39.80 o 0 0 -8 167.36 142.67 26.68 o 2 0 -8 2982.66 3064.09 73.12 o 4 0 -8 157.27 148.85 29.38 o 6 0 -8 430.01 396.98 43.72 o 8 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24.35 o 1 9 -8 494.34 476.45 28.25 o 3 9 -8 406.70 394.26 26.31 o 5 9 -8 258.92 212.68 28.23 o 7 9 -8 10.44 39.80 29.37 o 0 10 -8 172.16 200.26 35.57 o 2 10 -8 392.43 408.17 27.08 o 4 10 -8 257.05 239.37 27.07 o 6 10 -8 34.32 37.10 40.57 o 1 11 -8 76.47 80.00 24.35 o 3 11 -8 210.94 155.04 25.13 o 5 11 -8 34.46 52.17 26.28 o 0 12 -8 116.53 146.49 33.63 o 2 12 -8 311.71 300.90 27.85 o 4 12 -8 45.99 34.39 24.73 o 6 12 -8 18.77 39.80 41.73 o 1 13 -8 27.38 32.85 41.73 o 3 13 -8 104.38 90.06 32.85 o 5 13 -8 22.02 60.67 27.82 o 0 14 -8 31.06 35.16 52.55 o 2 14 -8 5.04 34.78 38.25 o 4 14 -8 72.10 106.66 29.37 o 1 15 -8 104.13 99.33 25.12 o 3 15 -8 113.45 87.74 48.31 o 5 15 -8 95.37 42.90 42.90 o 0 16 -8 25.68 39.03 30.91 o 2 16 -8 1.93 50.62 42.12 o 4 16 -8 4.97 41.34 39.03 o 1 17 -8 62.98 40.58 48.69 o 3 17 -8 27.86 41.73 44.44 o 0 1 -7 69.48 21.64 27.44 o 2 1 -7 289.50 291.33 20.89 o 4 1 -7 14.20 41.35 28.21 o 6 1 -7 133.23 89.30 27.83 o 8 1 -7 7.96 37.09 47.53 o 1 2 -7 1503.90 1549.15 34.62 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458.83 404.36 31.73 o 8 8 -6 97.44 133.73 33.62 o 1 9 -6 28.31 22.03 20.48 o 3 9 -6 775.64 758.00 31.39 o 5 9 -6 813.73 779.91 34.87 o 7 9 -6 47.07 35.94 32.46 o 0 10 -6 54.65 37.10 42.90 o 2 10 -6 203.76 225.83 22.04 o 4 10 -6 474.56 517.84 28.64 o 6 10 -6 126.22 115.57 24.74 o 1 11 -6 13.72 24.73 31.30 o 3 11 -6 211.01 230.46 22.81 o 5 11 -6 232.43 258.30 27.84 o 7 11 -6 2.13 38.64 28.98 o 0 12 -6 188.49 230.83 32.48 o 2 12 -6 192.37 135.33 22.81 o 4 12 -6 84.16 83.48 21.64 o 6 12 -6 12.94 35.94 40.19 o 1 13 -6 226.19 196.44 24.36 o 3 13 -6 85.97 95.46 21.26 o 5 13 -6 19.59 34.39 30.14 o 7 13 -6 22.90 41.35 44.05 o 0 14 -6 103.75 76.92 52.57 o 2 14 -6 37.68 30.14 36.32 o 4 14 -6 560.30 561.59 35.61 o 6 14 -6 29.86 39.41 40.57 o 1 15 -6 13.69 50.62 24.73 o 3 15 -6 368.51 391.46 30.17 o 5 15 -6 231.80 271.42 31.70 o 0 16 -6 8.72 34.00 51.00 o 2 16 -6 34.48 34.01 40.58 o 4 16 -6 71.09 37.10 42.90 o 1 17 -6 54.31 47.92 37.49 o 3 17 -6 185.47 164.69 28.61 o 5 17 -6 207.70 186.34 33.25 o 0 18 -6 16.76 38.25 54.48 o 2 18 -6 43.16 38.26 45.60 o 4 18 -6 327.08 417.66 33.26 o 1 19 -6 36.26 40.19 42.12 o 0 1 -5 1565.38 1673.34 28.48 o 2 1 -5 1272.97 1258.69 25.70 o 4 1 -5 638.40 593.73 24.03 o 6 1 -5 55.35 63.38 35.94 o 8 1 -5 56.02 62.61 47.15 o 1 2 -5 369.92 373.34 16.65 o 3 2 -5 380.64 427.82 18.58 o 5 2 -5 804.87 763.30 30.63 o 7 2 -5 80.15 42.51 40.19 o 9 2 -5 61.25 88.11 51.01 o 0 3 -5 177.11 186.44 13.54 o 2 3 -5 1447.07 1510.38 28.83 o 4 3 -5 624.89 635.49 25.96 o 6 3 -5 934.77 952.53 35.67 o 8 3 -5 3.62 35.16 42.89 o 1 4 -5 91.01 98.58 12.76 o 3 4 -5 98.39 120.61 14.30 o 5 4 -5 20.85 22.41 33.23 o 7 4 -5 104.01 126.39 28.99 o 9 4 -5 29.41 40.96 47.14 o 0 5 -5 1728.34 1875.91 45.63 o 2 5 -5 1751.91 1740.70 31.98 o 4 5 -5 53.38 65.31 17.01 o 6 5 -5 447.45 407.89 30.19 o 8 5 -5 38.43 65.31 34.01 o 1 6 -5 117.28 131.84 14.31 o 3 6 -5 347.61 333.61 20.90 o 5 6 -5 2182.12 2126.65 47.14 o 7 6 -5 30.89 57.19 30.91 o 0 7 -5 257.86 289.00 25.53 o 2 7 -5 82.58 73.83 14.69 o 4 7 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44.44 o 6 0 8 117.44 87.35 39.81 o 1 1 8 2.96 23.57 30.53 o 3 1 8 41.19 28.21 35.94 o 5 1 8 65.72 57.20 30.53 o 2 2 8 186.87 163.17 22.04 o 4 2 8 35.12 32.07 37.10 o 6 2 8 22.73 40.96 44.05 o 1 3 8 360.86 366.02 23.99 o 3 3 8 31.25 71.10 22.03 o 5 3 8 95.58 60.68 31.31 o 2 4 8 868.99 808.45 32.94 o 4 4 8 117.71 93.93 24.74 o 6 4 8 65.20 100.48 35.55 o 1 5 8 105.58 89.68 20.87 o 3 5 8 38.44 29.76 35.94 o 5 5 8 23.19 64.14 39.80 o 2 6 8 137.81 138.78 20.87 o 4 6 8 9.42 34.00 35.16 o 1 7 8 78.39 62.23 19.32 o 3 7 8 42.83 31.69 36.71 o 5 7 8 10.03 39.03 47.53 o 0 8 8 52.21 26.67 42.90 o 2 8 8 26.35 29.75 35.55 o 4 8 8 4.47 35.93 34.78 o 1 9 8 2.21 28.98 32.46 o 3 9 8 3.97 33.62 34.78 o 5 9 8 0.84 40.96 39.80 o 0 10 8 172.56 153.10 33.63 o 2 10 8 0.53 32.07 32.84 o 4 10 8 25.40 38.26 40.57 o 1 11 8 76.73 31.69 40.97 o 3 11 8 61.88 62.22 24.35 o 0 12 8 116.68 75.37 35.17 o 2 12 8 12.50 34.78 23.57 o 4 12 8 64.60 75.75 31.69 o 1 13 8 82.89 128.31 23.19 o 3 13 8 92.69 109.76 25.89 o 0 14 8 31.16 83.47 30.14 o 2 14 8 0.26 38.25 39.41 o 1 15 8 5.79 38.25 32.84 o 0 16 8 25.62 53.33 32.85 o 2 1 9 11.28 28.98 30.91 o 4 1 9 23.04 35.16 37.87 o 1 2 9 78.76 28.21 26.28 o 3 2 9 10.45 32.07 38.25 o 5 2 9 67.09 39.81 41.74 o 2 3 9 154.67 148.83 20.88 o 4 3 9 14.60 35.94 27.05 o 1 4 9 350.30 339.65 25.53 o 3 4 9 21.23 32.85 38.26 o 5 4 9 19.52 40.57 38.25 o 2 5 9 400.42 388.04 28.24 o 4 5 9 2.12 36.71 35.93 o 1 6 9 261.64 229.71 24.75 o 3 6 9 43.55 69.17 23.57 o 5 6 9 3.57 41.73 40.18 o 2 7 9 19.80 32.07 37.10 o 4 7 9 6.85 38.25 31.30 o 1 8 9 132.42 148.82 23.19 o 3 8 9 7.74 35.94 43.66 o 0 9 9 72.78 30.92 49.08 o 2 9 9 10.45 52.94 22.02 o 4 9 9 32.23 40.57 38.64 o 1 10 9 15.48 33.62 32.84 o 3 10 9 30.02 38.26 29.37 o 0 11 9 118.54 67.26 58.75 o 2 11 9 11.08 36.71 35.94 o 1 12 9 0.28 36.32 35.16 o 3 12 9 22.36 40.96 42.12 o 0 13 9 350.62 328.76 46.80 o 2 13 9 9.55 39.80 40.19 o 1 14 9 60.56 58.74 27.44 o 0 15 9 71.10 48.31 52.17 o 2 0 10 159.03 217.26 32.47 o 4 0 10 1.22 39.03 31.68 o 1 1 10 96.84 98.17 26.28 o 3 1 10 0.09 35.55 24.73 o 2 2 10 20.53 32.85 26.28 o 4 2 10 9.68 39.41 27.05 o 1 3 10 91.34 81.94 24.35 o 3 3 10 19.50 36.32 36.71 o 2 4 10 9.05 33.62 35.16 o 4 4 10 39.34 40.19 30.91 o 1 5 10 3.75 32.07 35.16 o 3 5 10 16.27 37.10 42.12 o 2 6 10 52.45 35.17 26.28 o 4 6 10 6.98 41.34 43.28 o 1 7 10 66.92 33.62 26.67 o 3 7 10 34.74 49.46 26.28 o 2 8 10 5.21 36.71 40.57 o 1 9 10 84.80 69.95 41.35 o 3 9 10 6.05 40.57 37.87 o 0 10 10 82.79 56.43 35.94 o 2 10 10 9.73 39.03 41.73 o 1 11 10 80.15 38.26 49.08 o 0 12 10 8.15 38.25 52.55 o 2 12 10 12.34 45.60 38.64 o 1 13 10 32.59 41.35 40.96 o 0 14 10 46.37 67.24 72.26 o 2 1 11 53.56 36.71 42.12 o 1 2 11 93.69 139.52 23.58 o 3 2 11 8.80 39.80 40.19 o 2 3 11 20.10 37.48 42.12 o 1 4 11 15.34 35.55 32.07 o 3 4 11 3.40 49.07 31.68 o 2 5 11 36.20 49.85 38.64 o 1 6 11 46.27 99.32 22.80 o 2 7 11 9.73 39.80 46.75 o 1 8 11 30.43 38.64 28.60 o 1 10 11 24.30 40.96 40.96 o 0 11 11 48.10 40.58 57.97 o 2 0 12 140.44 49.86 64.55 o 1 1 12 37.70 58.74 36.71 o 2 2 12 11.47 68.39 39.80 o 1 3 12 40.02 39.42 38.64 o 1 5 12 9.33 40.57 35.94 o