#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2101838.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_2101838_Fobs loop_ _publ_author_name 'Coupar, P. I.' 'Glidewell, C.' 'Ferguson, G.' _publ_section_title ; Crystal Engineering Using Bisphenols and Trisphenols. Complexes with Hexamethylenetetramine (HMTA): Strings, Multiple Helices and Chains-of-Rings in the Crystal Structures of the Adducts of HTMA with 4,4'-Thiodiphenol (1/1), 4,4'-Sulfonyldiphenol (1/1), 4,4'-Isopropylidenediphenol (1/1), 1,1,1-Tris(4-hydroxyphenyl)ethane (1/2) and 1,3,5-Trihydroxybenzene (2/3) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 521 _journal_page_last 533 _journal_volume 53 _journal_year 1997 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _exptl_crystal_F_000 1584.00 _[local]_cod_data_source_file ab03614gsup4.hkl _[local]_cod_data_source_block 4g #BEGIN Tags that were not found in dictionaries: _shelx_title ' CG16' _shelx_refln_list_code 4 _shelx_f_calc_maximum 353.01 _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 4 0 0 51336.45 50876.22 473.97 o 6 0 0 25350.48 23855.43 241.14 o 8 0 0 1880.07 1957.48 59.78 o 10 0 0 24.90 47.36 103.89 o 12 0 0 120.70 58.06 122.23 o 14 0 0 3702.81 3648.47 102.75 o 16 0 0 200.00 148.21 59.59 o 18 0 0 339.03 93.21 206.29 o 20 0 0 170.71 105.42 184.87 o 22 0 0 142.29 119.17 189.45 o 24 0 0 55.99 215.41 178.74 o 1 1 0 33837.26 32893.68 320.38 o 3 1 0 33039.17 32095.37 328.35 o 5 1 0 249.72 227.76 38.21 o 7 1 0 9792.12 9841.69 112.00 o 9 1 0 7260.33 7002.52 105.02 o 11 1 0 14.90 55.00 109.99 o 13 1 0 95.77 68.75 45.83 o 15 1 0 1849.51 1697.20 87.23 o 17 1 0 109.23 88.61 67.22 o 19 1 0 120.52 100.84 169.59 o 21 1 0 1156.41 990.75 102.44 o 23 1 0 13.85 128.33 230.68 o 0 2 0 2602.29 2673.38 62.99 o 2 2 0 2778.55 2556.93 61.46 o 4 2 0 3.04 36.66 103.88 o 6 2 0 29.34 42.78 93.19 o 8 2 0 8128.86 8419.20 122.06 o 10 2 0 6890.17 7189.58 124.78 o 12 2 0 43.88 161.94 114.58 o 14 2 0 462.97 501.30 65.72 o 16 2 0 138.98 88.62 148.20 o 18 2 0 157.99 270.43 65.70 o 20 2 0 7.40 113.05 175.68 o 22 2 0 435.69 386.61 87.10 o 1 3 0 2001.60 1881.50 68.95 o 3 3 0 261.78 264.38 47.38 o 5 3 0 160.83 230.73 45.84 o 7 3 0 347.94 294.96 50.43 o 9 3 0 570.15 585.46 59.62 o 11 3 0 746.99 634.46 59.62 o 13 3 0 1390.31 1460.77 90.25 o 15 3 0 1034.14 1110.04 93.27 o 17 3 0 2126.89 2055.01 113.23 o 19 3 0 4.24 114.58 181.79 o 21 3 0 11.89 128.32 204.71 o 0 4 0 993.08 965.03 68.82 o 2 4 0 1971.62 2157.18 84.21 o 4 4 0 847.66 821.10 67.28 o 6 4 0 8.01 71.80 137.49 o 8 4 0 57.68 91.67 135.97 o 10 4 0 3013.54 3068.23 113.35 o 12 4 0 114.82 126.81 74.86 o 14 4 0 1012.75 892.87 94.79 o 16 4 0 29.88 109.99 186.38 o 18 4 0 39.10 120.69 195.55 o 20 4 0 0.16 132.91 194.01 o 1 5 0 724.09 715.42 81.02 o 3 5 0 164.08 84.03 187.93 o 5 5 0 2.46 123.74 70.27 o 7 5 0 590.40 478.40 81.01 o 9 5 0 178.38 97.78 201.68 o 11 5 0 779.33 808.62 96.30 o 13 5 0 669.97 580.80 96.29 o 15 5 0 300.53 194.05 200.17 o 17 5 0 18.52 158.88 194.02 o 0 6 0 30.65 154.30 79.44 o 2 6 0 25.56 103.88 227.63 o 4 6 0 7.30 105.41 235.26 o 6 6 0 0.10 109.99 151.24 o 8 6 0 39.29 114.58 232.21 o 10 6 0 730.93 567.05 99.35 o 12 6 0 39.27 178.74 189.44 o 14 6 0 225.93 291.83 88.62 o 1 7 0 4.86 126.80 207.76 o 3 7 0 50.55 126.80 233.74 o 5 7 0 254.10 239.88 94.73 o 7 7 0 235.98 134.46 242.94 o 9 7 0 12.69 139.02 226.10 o -23 1 1 145.00 125.28 192.50 o -21 1 1 547.14 198.68 183.39 o -19 1 1 682.59 710.75 82.54 o -17 1 1 105.08 87.08 155.84 o -15 1 1 692.91 700.15 70.32 o -13 1 1 288.35 64.18 157.40 o -11 1 1 440.10 431.05 50.44 o -9 1 1 524.94 559.59 45.87 o -7 1 1 3929.87 3823.61 73.89 o -5 1 1 63490.32 63236.13 577.25 o -3 1 1 19370.98 18386.31 180.23 o -1 1 1 1394.86 1312.15 33.80 o 1 1 1 6537.64 6229.03 61.08 o 3 1 1 214.41 288.91 30.57 o 5 1 1 11349.16 10944.21 109.66 o 7 1 1 8376.49 8316.18 106.98 o 9 1 1 544.01 480.07 47.40 o 11 1 1 0.38 58.05 116.10 o 13 1 1 242.07 246.02 51.95 o 15 1 1 30.47 79.44 155.83 o 17 1 1 2.94 90.13 172.63 o 19 1 1 932.20 871.39 93.25 o 21 1 1 125.42 116.11 209.31 o 23 1 1 47.79 131.38 190.96 o -24 2 1 0.00 137.49 253.59 o -22 2 1 38.26 123.74 207.77 o -20 2 1 1801.66 1788.20 110.14 o -18 2 1 860.40 810.22 85.61 o -16 2 1 53.66 120.69 134.44 o -14 2 1 130.53 181.82 143.62 o -12 2 1 71.67 65.69 123.75 o -10 2 1 5536.01 5532.99 107.68 o -8 2 1 4411.95 4696.64 95.32 o -6 2 1 16092.86 16251.60 161.53 o -4 2 1 2558.82 2420.93 64.48 o -2 2 1 21246.24 20461.67 204.17 o 0 2 1 135.77 80.99 76.41 o 2 2 1 617.75 601.14 48.95 o 4 2 1 5460.31 5626.75 89.48 o 6 2 1 169.73 139.05 41.26 o 8 2 1 1866.03 1991.03 68.92 o 10 2 1 88.37 59.59 114.59 o 12 2 1 239.28 68.76 129.88 o 14 2 1 64.99 79.44 154.30 o 16 2 1 209.96 90.15 155.85 o 18 2 1 5.27 184.85 154.29 o 20 2 1 713.57 695.44 94.76 o 22 2 1 1391.79 1495.43 123.85 o -23 3 1 641.05 654.10 106.98 o -21 3 1 37.85 126.80 184.85 o -19 3 1 176.73 158.90 184.87 o -17 3 1 891.16 765.89 87.14 o -15 3 1 402.48 319.39 77.94 o -13 3 1 75.61 80.97 151.25 o -11 3 1 1.51 71.80 135.96 o -9 3 1 13.98 64.16 129.85 o -7 3 1 26.84 58.05 125.27 o -5 3 1 2601.53 2788.49 79.71 o -3 3 1 546.81 637.53 51.98 o -1 3 1 6519.72 6559.23 107.96 o 1 3 1 128.48 47.37 108.48 o 3 3 1 1370.01 1333.14 62.75 o 5 3 1 1972.57 1837.90 70.45 o 7 3 1 2102.61 2026.15 76.57 o 9 3 1 3184.31 3079.63 95.04 o 11 3 1 2238.55 2282.75 97.99 o 13 3 1 1048.63 958.75 84.10 o 15 3 1 35.91 207.77 178.74 o 17 3 1 139.24 148.20 201.67 o 19 3 1 1029.15 1210.78 100.90 o 21 3 1 270.19 285.72 85.56 o -20 4 1 315.78 212.39 262.81 o -18 4 1 36.47 119.16 204.71 o -16 4 1 7.51 108.46 221.51 o -14 4 1 181.22 216.96 192.51 o -12 4 1 606.49 583.87 77.95 o -10 4 1 1140.27 1208.11 85.64 o -8 4 1 37.16 76.39 131.38 o -6 4 1 803.58 805.75 65.74 o -4 4 1 480.42 599.16 59.61 o -2 4 1 51.03 64.17 134.44 o 0 4 1 231.76 268.94 51.95 o 2 4 1 78.24 65.70 123.75 o 4 4 1 0.00 68.74 129.85 o 6 4 1 47.25 71.80 134.44 o 8 4 1 162.03 77.92 160.43 o 10 4 1 89.18 175.70 67.22 o 12 4 1 6412.79 6571.58 164.33 o 14 4 1 1017.95 980.01 99.38 o 16 4 1 324.56 111.55 235.32 o 18 4 1 95.02 123.75 215.41 o 20 4 1 16.50 137.49 175.68 o -17 5 1 42.47 129.86 221.52 o -15 5 1 2062.71 2173.92 123.92 o -13 5 1 1793.33 1595.45 117.78 o -11 5 1 909.93 822.46 97.84 o -9 5 1 1220.83 1246.28 96.34 o -7 5 1 17.08 128.33 68.75 o -5 5 1 145.75 87.09 200.15 o -3 5 1 33.95 201.66 154.30 o -1 5 1 101.43 116.11 183.34 o 1 5 1 15.16 84.02 190.96 o 3 5 1 60.76 221.52 168.05 o 5 5 1 206.72 187.94 73.34 o 7 5 1 1903.39 1860.58 105.58 o 9 5 1 736.76 197.18 224.70 o 11 5 1 187.33 230.71 77.92 o 13 5 1 605.89 641.90 88.64 o 15 5 1 1041.15 1094.58 105.48 o 17 5 1 1.75 132.91 249.01 o -14 6 1 33.28 132.91 200.13 o -12 6 1 42.39 125.27 195.55 o -10 6 1 641.92 213.97 264.40 o -8 6 1 3531.18 3573.10 142.43 o -6 6 1 244.71 152.79 233.78 o -4 6 1 873.54 793.38 97.84 o -2 6 1 231.38 145.15 204.74 o 0 6 1 45.09 103.88 70.28 o 2 6 1 31.56 103.88 190.96 o 4 6 1 213.23 106.95 229.19 o 6 6 1 1898.67 1990.26 117.79 o 8 6 1 71.28 114.58 80.97 o 10 6 1 7.48 120.69 204.71 o 12 6 1 72.37 128.33 198.61 o 14 6 1 1.20 137.49 200.12 o -9 7 1 69.76 137.50 102.36 o -7 7 1 396.95 557.74 99.32 o -5 7 1 13.36 129.85 238.32 o -3 7 1 691.97 759.60 106.99 o -1 7 1 457.97 427.88 103.91 o 1 7 1 49.25 126.80 245.96 o 3 7 1 3.06 128.32 212.35 o 5 7 1 342.34 411.03 100.85 o 7 7 1 27.07 134.44 255.12 o -24 0 2 251.09 337.67 230.72 o -22 0 2 0.34 226.09 163.46 o -20 0 2 74.06 100.83 168.05 o -18 0 2 3586.47 3496.87 124.12 o -16 0 2 492.96 449.35 64.19 o -14 0 2 68.80 65.69 140.56 o -12 0 2 116.12 108.48 117.65 o -10 0 2 8707.57 8651.73 116.10 o -8 0 2 11415.10 10348.93 113.95 o -6 0 2 0.32 25.97 90.13 o -4 0 2 13456.83 12637.35 126.68 o -2 0 2 1037.41 1437.41 29.21 o 2 0 2 11610.36 10577.56 107.30 o 4 0 2 16443.17 15421.30 153.29 o 6 0 2 183.32 91.69 103.92 o 8 0 2 1020.25 1100.21 53.56 o 10 0 2 380.94 343.90 47.38 o 12 0 2 3034.53 3024.49 88.91 o 14 0 2 681.15 744.48 61.15 o 16 0 2 993.97 902.11 79.51 o 18 0 2 2.13 97.77 177.21 o 20 0 2 9.14 111.52 177.21 o 22 0 2 25.80 125.27 169.57 o -25 1 2 5.07 195.54 216.93 o -23 1 2 191.17 244.46 165.01 o -21 1 2 5.64 129.85 149.71 o -19 1 2 935.70 886.71 87.14 o -17 1 2 10.34 201.65 152.77 o -15 1 2 36.22 73.33 47.36 o -13 1 2 257.98 220.05 45.84 o -11 1 2 997.95 1066.20 59.66 o -9 1 2 3685.80 3746.33 81.44 o -7 1 2 492.39 509.21 44.35 o -5 1 2 24025.99 23246.28 234.57 o -3 1 2 10095.63 9396.99 94.62 o -1 1 2 45821.68 45784.36 442.81 o 1 1 2 1888.26 1765.08 41.51 o 3 1 2 51775.70 53146.21 508.05 o 5 1 2 20351.36 20181.51 202.13 o 7 1 2 1241.00 1233.87 53.58 o 9 1 2 888.99 882.56 53.53 o 11 1 2 188.03 194.06 45.84 o 13 1 2 874.59 747.70 61.16 o 15 1 2 870.60 798.08 79.50 o 17 1 2 159.66 93.20 71.81 o 19 1 2 410.89 230.75 184.90 o 21 1 2 131.73 149.72 73.33 o 23 1 2 20.48 134.44 190.96 o -24 2 2 119.11 135.97 85.56 o -22 2 2 101.36 122.22 209.30 o -20 2 2 47.81 108.47 164.99 o -18 2 2 22.91 96.24 200.13 o -16 2 2 20.77 85.55 62.64 o -14 2 2 637.18 695.53 64.20 o -12 2 2 669.88 660.44 59.62 o -10 2 2 2.98 55.00 108.46 o -8 2 2 2651.54 2873.92 78.21 o -6 2 2 43.75 41.25 116.11 o -4 2 2 526.55 467.94 45.88 o -2 2 2 281.41 232.34 42.80 o 0 2 2 4992.69 4953.49 54.03 o 2 2 2 3086.92 3209.06 72.23 o 4 2 2 4708.09 4500.35 84.71 o 6 2 2 4571.11 4522.35 92.29 o 8 2 2 229.09 316.32 45.84 o 10 2 2 290.82 261.32 50.43 o 12 2 2 422.40 377.50 59.60 o 14 2 2 124.61 206.26 61.11 o 16 2 2 603.89 475.34 81.01 o 18 2 2 1353.87 1353.37 103.99 o 20 2 2 459.99 346.89 82.52 o 22 2 2 520.05 574.60 94.75 o -23 3 2 20.39 137.49 227.63 o -21 3 2 536.45 644.91 100.86 o -19 3 2 462.11 427.89 84.05 o -17 3 2 311.45 218.51 79.46 o -15 3 2 2555.15 2539.94 111.76 o -13 3 2 8.09 79.44 161.93 o -11 3 2 2111.59 2204.61 85.73 o -9 3 2 1469.08 1403.20 71.92 o -7 3 2 378.22 290.39 53.49 o -5 3 2 521.29 562.57 50.45 o -3 3 2 990.89 913.30 56.60 o -1 3 2 497.40 536.60 50.45 o 1 3 2 1021.95 989.85 58.14 o 3 3 2 6060.02 6455.16 110.90 o 5 3 2 935.79 975.81 59.65 o 7 3 2 1045.44 1038.54 62.71 o 9 3 2 390.37 519.62 58.08 o 11 3 2 1548.31 1589.60 85.68 o 13 3 2 224.58 262.81 67.23 o 15 3 2 2552.87 2332.94 119.40 o 17 3 2 1318.90 1250.85 105.51 o 19 3 2 420.81 145.17 242.97 o 21 3 2 400.43 296.44 227.68 o -20 4 2 416.05 235.32 235.32 o -18 4 2 554.00 528.78 85.58 o -16 4 2 86.00 256.66 197.08 o -14 4 2 3220.97 3168.89 128.65 o -12 4 2 814.05 660.41 88.67 o -10 4 2 79.18 80.97 187.92 o -8 4 2 377.51 409.57 67.24 o -6 4 2 50.02 70.28 137.50 o -4 4 2 51.07 158.89 47.36 o -2 4 2 787.20 862.35 67.28 o 0 4 2 2.72 65.69 82.49 o 2 4 2 469.44 622.08 59.61 o 4 4 2 1.20 68.75 137.49 o 6 4 2 25.70 73.33 120.69 o 8 4 2 1365.90 1508.20 90.25 o 10 4 2 1915.01 1715.38 102.52 o 12 4 2 1731.75 1805.19 102.50 o 14 4 2 225.48 235.30 79.45 o 16 4 2 3045.18 3042.06 134.73 o 18 4 2 0.67 126.80 200.12 o 20 4 2 74.64 139.02 93.19 o -19 5 2 15.75 139.02 264.29 o -17 5 2 2.50 128.32 82.49 o -15 5 2 112.38 117.64 181.81 o -13 5 2 139.37 110.00 198.62 o -11 5 2 388.20 102.38 210.88 o -9 5 2 19.50 96.24 164.99 o -7 5 2 3.75 145.13 174.15 o -5 5 2 40.19 87.08 172.63 o -3 5 2 170.17 135.98 186.40 o -1 5 2 187.40 235.30 65.70 o 1 5 2 7.58 84.02 187.90 o 3 5 2 69.80 85.55 183.33 o 5 5 2 1064.51 857.80 94.80 o 7 5 2 51.95 187.91 187.91 o 9 5 2 1305.08 1183.62 99.40 o 11 5 2 21.37 194.02 213.88 o 13 5 2 576.26 574.64 88.64 o 15 5 2 112.21 125.28 233.75 o 17 5 2 0.01 135.96 229.15 o -14 6 2 89.33 216.94 88.61 o -12 6 2 14.24 201.65 207.76 o -10 6 2 442.03 117.67 233.81 o -8 6 2 123.62 158.89 177.23 o -6 6 2 348.27 424.80 82.52 o -4 6 2 721.69 767.31 96.30 o -2 6 2 11.00 103.88 198.60 o 0 6 2 36.46 154.30 129.86 o 2 6 2 324.56 323.94 82.51 o 4 6 2 1686.09 1807.97 117.78 o 6 6 2 176.85 111.53 93.20 o 8 6 2 94.90 233.75 178.75 o 10 6 2 23.05 123.74 198.60 o 12 6 2 53.74 129.86 87.08 o 14 6 2 2.09 139.02 216.93 o -9 7 2 3.77 250.54 219.98 o -7 7 2 271.74 134.46 253.64 o -5 7 2 4.97 129.85 215.40 o -3 7 2 21.25 126.80 227.63 o -1 7 2 510.50 296.47 108.50 o 1 7 2 16.15 232.21 239.85 o 3 7 2 64.07 128.33 236.80 o 5 7 2 245.91 213.91 210.85 o 7 7 2 29.57 192.49 226.10 o -25 1 3 320.91 192.53 233.78 o -23 1 3 289.95 239.89 218.50 o -21 1 3 3.27 213.87 171.10 o -19 1 3 142.89 200.15 71.81 o -17 1 3 32.65 164.99 131.38 o -15 1 3 411.21 467.66 58.08 o -13 1 3 624.58 574.82 58.09 o -11 1 3 162.99 242.95 41.26 o -9 1 3 3780.81 3659.42 79.92 o -7 1 3 1077.62 1103.78 50.52 o -5 1 3 4596.63 4095.27 67.97 o -3 1 3 55435.28 56955.86 548.43 o -1 1 3 4047.57 3760.85 55.72 o 1 1 3 70386.81 73631.63 641.32 o 3 1 3 31024.58 31011.70 301.24 o 5 1 3 3214.24 3104.89 69.17 o 7 1 3 4348.69 4463.54 86.13 o 9 1 3 1672.90 1691.81 67.37 o 11 1 3 644.66 619.16 55.04 o 13 1 3 5.91 73.33 154.30 o 15 1 3 398.48 418.73 64.18 o 17 1 3 121.50 96.25 175.70 o 19 1 3 208.27 110.01 209.32 o 21 1 3 5.45 171.10 207.76 o 23 1 3 18.09 190.96 79.44 o -24 2 3 575.13 502.79 106.98 o -22 2 3 65.75 120.69 73.33 o -20 2 3 912.00 923.34 90.19 o -18 2 3 2.92 94.72 177.21 o -16 2 3 21.55 84.02 160.41 o -14 2 3 656.74 634.40 64.20 o -12 2 3 137.71 90.15 48.89 o -10 2 3 1252.03 1259.28 62.73 o -8 2 3 3890.54 4042.10 87.57 o -6 2 3 20034.80 19980.22 197.25 o -4 2 3 6595.76 6751.57 97.42 o -2 2 3 50.02 33.61 105.42 o 0 2 3 252.12 186.47 41.27 o 2 2 3 10322.55 10069.44 115.19 o 4 2 3 22316.34 22021.66 216.85 o 6 2 3 74.76 48.89 116.12 o 8 2 3 3113.81 3015.16 84.35 o 10 2 3 3621.85 3354.42 98.16 o 12 2 3 45.34 74.86 139.02 o 14 2 3 1409.63 1327.68 84.13 o 16 2 3 727.21 758.17 81.01 o 18 2 3 52.63 129.86 76.39 o 20 2 3 151.05 218.48 174.17 o 22 2 3 623.00 683.14 110.04 o -23 3 3 502.20 452.33 100.86 o -21 3 3 326.50 122.24 242.95 o -19 3 3 3.69 109.99 163.46 o -17 3 3 313.07 417.16 82.51 o -15 3 3 30.83 88.61 160.41 o -13 3 3 21.28 79.44 161.94 o -11 3 3 656.15 487.66 65.73 o -9 3 3 3283.71 3266.03 96.60 o -7 3 3 267.07 91.69 132.95 o -5 3 3 410.46 402.00 50.44 o -3 3 3 563.15 484.65 47.39 o -1 3 3 1131.87 1075.67 58.14 o 1 3 3 350.86 513.55 47.38 o 3 3 3 49.55 139.03 102.36 o 5 3 3 3067.61 3342.81 90.47 o 7 3 3 348.46 414.16 55.02 o 9 3 3 5.21 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