#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2002979.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_2002979_Fobs loop_ _publ_author_name 'Ferguson, George' 'Glidewell, Christopher' 'Lavender, Emma S.' _publ_section_title ; Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), \p--\p stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane--1,10-phenanthroline--methanol (1/1/1) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 591 _journal_page_last 600 _journal_volume 55 _journal_year 1999 _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 102.362 _cell_angle_gamma 90.000 _cell_length_a 15.8692 _cell_length_b 24.3728 _cell_length_c 13.0952 _exptl_crystal_F_000 2168.00 _reflns_d_resolution_high 0.8349 _[local]_cod_data_source_file cf00053sup4.hkl _[local]_cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' CG3 98-25' _shelx_refln_list_code 4 _shelx_f_calc_maximum 555.90 _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 43439.43 42403.48 351.94 o 4 0 0 43037.26 42052.87 117.44 o 6 0 0 29138.79 28512.20 118.02 o 8 0 0 2879.01 2673.28 42.80 o 10 0 0 711.15 671.23 31.74 o 12 0 0 5851.19 5733.27 74.33 o 14 0 0 240.91 315.57 36.60 o 16 0 0 0.16 34.24 39.89 o 18 0 0 11.59 16.49 44.29 o 3 1 0 49964.16 49091.80 78.81 o 5 1 0 5438.74 4978.81 35.06 o 7 1 0 6220.33 7105.29 47.02 o 9 1 0 719.46 699.70 21.53 o 11 1 0 2479.13 2447.34 35.54 o 13 1 0 1825.90 1767.54 36.31 o 15 1 0 390.34 422.41 27.65 o 17 1 0 9.73 15.24 29.84 o 2 2 0 57444.39 57755.17 316.15 o 4 2 0 25225.55 23865.54 64.44 o 6 2 0 14934.38 14771.05 61.71 o 8 2 0 11333.04 10794.75 62.02 o 10 2 0 915.75 756.47 23.41 o 12 2 0 968.32 876.01 28.13 o 14 2 0 458.46 396.19 27.49 o 16 2 0 3.99 13.98 28.59 o 18 2 0 83.28 118.59 31.41 o 1 3 0 47593.11 45143.35 268.03 o 3 3 0 45516.58 42428.34 78.75 o 5 3 0 24940.57 23928.19 72.38 o 7 3 0 2439.78 2238.35 25.33 o 9 3 0 9421.85 9936.38 63.80 o 11 3 0 375.44 373.25 22.94 o 13 3 0 253.13 297.35 25.45 o 15 3 0 1946.17 1838.02 39.61 o 17 3 0 2.78 15.39 30.00 o 0 4 0 46973.96 40269.55 94.65 o 2 4 0 28493.28 27701.22 60.88 o 4 4 0 20833.16 20406.34 63.29 o 6 4 0 877.26 811.34 18.08 o 8 4 0 9617.66 9000.11 58.15 o 10 4 0 3909.96 3901.50 40.13 o 12 4 0 2010.18 1941.46 35.69 o 14 4 0 71.48 50.89 27.33 o 16 4 0 46.64 59.53 27.64 o 18 4 0 211.45 195.56 33.14 o 1 5 0 2725.55 2750.83 20.66 o 3 5 0 7888.36 8135.41 40.43 o 5 5 0 237.21 378.13 15.40 o 7 5 0 8852.68 8189.28 52.78 o 9 5 0 1.38 7.38 19.63 o 11 5 0 642.70 582.26 25.61 o 13 5 0 1482.29 1345.28 34.73 o 15 5 0 585.58 585.03 30.32 o 17 5 0 421.39 445.34 33.30 o 0 6 0 17823.23 15832.44 73.02 o 2 6 0 6040.72 6060.34 35.91 o 4 6 0 4520.55 4420.52 31.70 o 6 6 0 2791.04 2956.86 27.70 o 8 6 0 197.56 178.60 17.59 o 10 6 0 7347.66 7132.76 53.28 o 12 6 0 4240.06 3970.12 46.58 o 14 6 0 164.45 196.03 25.60 o 16 6 0 50.43 57.80 27.49 o 18 6 0 221.61 289.49 32.67 o 1 7 0 22919.83 21892.91 65.10 o 3 7 0 4472.70 4739.36 33.60 o 5 7 0 3740.21 3957.18 30.24 o 7 7 0 2.80 6.28 18.06 o 9 7 0 932.60 890.37 24.83 o 11 7 0 105.87 98.33 22.62 o 13 7 0 7748.18 7659.19 65.38 o 15 7 0 89.99 146.70 26.86 o 17 7 0 157.53 192.41 31.41 o 0 8 0 2467.09 2468.84 33.70 o 2 8 0 15245.26 14219.21 57.68 o 4 8 0 4492.50 4658.60 32.47 o 6 8 0 16198.37 17355.30 76.05 o 8 8 0 107.94 94.56 18.06 o 10 8 0 1008.22 964.37 27.66 o 12 8 0 4316.95 4219.89 49.72 o 14 8 0 1680.67 1723.28 39.29 o 16 8 0 195.89 199.17 29.84 o 1 9 0 15257.40 15416.67 62.09 o 3 9 0 8433.91 9157.83 50.76 o 5 9 0 9803.68 10155.48 58.35 o 7 9 0 1045.94 1140.52 24.05 o 9 9 0 271.30 211.44 21.36 o 11 9 0 8.23 10.05 23.87 o 13 9 0 1.16 11.94 28.11 o 15 9 0 398.65 364.44 30.47 o 17 9 0 147.86 108.54 32.51 o 0 10 0 1278.21 1091.02 27.99 o 2 10 0 6176.67 6560.69 44.66 o 4 10 0 298.87 321.42 16.34 o 6 10 0 481.44 520.35 19.95 o 8 10 0 65.58 59.06 19.95 o 10 10 0 309.86 254.17 23.56 o 12 10 0 359.43 384.86 27.02 o 14 10 0 185.24 146.71 27.96 o 16 10 0 308.54 289.81 31.89 o 1 11 0 3890.19 3982.70 31.82 o 3 11 0 4623.21 4628.35 34.82 o 5 11 0 4514.13 4807.22 39.38 o 7 11 0 349.86 370.58 21.05 o 9 11 0 20.56 43.19 21.52 o 11 11 0 32.03 67.38 24.50 o 13 11 0 295.82 306.31 27.65 o 15 11 0 677.00 674.75 34.56 o 17 11 0 0.11 16.96 34.87 o 0 12 0 334.78 377.20 23.25 o 2 12 0 1.88 5.97 17.91 o 4 12 0 15544.08 17162.68 79.60 o 6 12 0 3532.14 4078.99 39.34 o 8 12 0 24.57 8.80 21.99 o 10 12 0 472.89 477.73 26.24 o 12 12 0 1556.50 1511.08 37.09 o 14 12 0 83.87 53.56 31.89 o 16 12 0 618.23 621.16 36.76 o 1 13 0 5203.76 5133.56 39.87 o 3 13 0 1683.93 2014.82 28.30 o 5 13 0 708.67 719.16 22.78 o 7 13 0 1989.51 1981.74 32.70 o 9 13 0 422.04 443.16 25.29 o 11 13 0 2085.26 2058.62 40.08 o 13 13 0 395.37 394.92 30.32 o 15 13 0 319.47 311.65 31.26 o 0 14 0 182.29 163.84 25.29 o 2 14 0 29.44 31.57 17.43 o 4 14 0 544.37 472.43 21.37 o 6 14 0 990.34 1006.18 27.03 o 8 14 0 331.34 349.52 24.19 o 10 14 0 117.92 89.53 25.76 o 12 14 0 227.70 231.06 26.70 o 14 14 0 22.57 31.26 30.47 o 16 14 0 12.53 16.96 33.93 o 1 15 0 385.78 354.41 19.95 o 3 15 0 1632.83 1795.55 29.55 o 5 15 0 1243.01 1232.93 27.97 o 7 15 0 280.56 265.00 23.56 o 9 15 0 188.94 208.13 24.35 o 11 15 0 1891.13 1810.52 38.51 o 13 15 0 447.73 469.85 31.57 o 15 15 0 353.62 354.06 33.14 o 0 16 0 239.57 195.57 28.28 o 2 16 0 174.49 176.24 19.79 o 4 16 0 479.89 480.57 23.25 o 6 16 0 173.67 188.49 22.30 o 8 16 0 51.07 64.55 24.66 o 10 16 0 230.64 242.84 26.08 o 12 16 0 12.03 13.66 29.37 o 14 16 0 0.25 15.55 30.94 o 1 17 0 5813.97 5573.02 48.83 o 3 17 0 74.29 68.95 22.15 o 5 17 0 863.25 941.81 28.75 o 7 17 0 903.09 1004.18 30.95 o 9 17 0 0.32 35.65 23.87 o 11 17 0 157.83 91.57 26.55 o 13 17 0 119.87 177.02 27.33 o 15 17 0 91.34 99.42 32.36 o 0 18 0 326.40 285.12 33.46 o 2 18 0 2109.55 2056.41 35.53 o 4 18 0 171.45 114.35 23.09 o 6 18 0 401.44 405.45 26.86 o 8 18 0 0.10 11.62 26.23 o 10 18 0 500.15 519.19 28.91 o 12 18 0 41.21 33.46 27.64 o 14 18 0 2.56 16.65 32.36 o 1 19 0 939.56 945.30 29.70 o 3 19 0 3.58 10.05 26.07 o 5 19 0 1496.44 1477.48 34.10 o 7 19 0 1265.03 1408.62 34.41 o 9 19 0 608.37 540.74 30.16 o 11 19 0 376.01 298.62 30.16 o 13 19 0 18.63 73.35 30.63 o 0 20 0 13685.09 13465.28 130.02 o 2 20 0 6604.05 6395.18 58.43 o 4 20 0 2143.98 2059.03 38.67 o 6 20 0 893.55 782.93 30.48 o 8 20 0 308.53 337.57 26.55 o 10 20 0 185.88 215.82 26.55 o 12 20 0 563.25 615.18 35.19 o 1 21 0 1281.31 1245.70 34.89 o 3 21 0 3997.55 3819.45 49.40 o 5 21 0 2096.50 2026.82 39.77 o 7 21 0 343.42 404.81 27.80 o 9 21 0 227.06 211.43 27.96 o 11 21 0 62.73 42.09 29.84 o 0 22 0 70.94 76.96 36.91 o 2 22 0 245.94 240.02 26.08 o 4 22 0 14.35 46.81 24.66 o 6 22 0 7.58 23.25 27.02 o 8 22 0 357.40 322.65 28.59 o 10 22 0 510.82 555.32 32.67 o 12 22 0 1.98 17.12 32.04 o 1 23 0 165.13 168.38 25.29 o 3 23 0 2206.95 2200.07 42.28 o 5 23 0 194.05 212.21 26.39 o 7 23 0 591.96 654.78 33.30 o 9 23 0 1.25 15.39 31.26 o 11 23 0 29.88 72.09 29.21 o 0 24 0 117.43 103.04 35.66 o 2 24 0 1218.79 1211.34 35.67 o 4 24 0 140.22 106.18 26.07 o 6 24 0 0.02 14.45 29.21 o 8 24 0 895.86 914.07 36.61 o 10 24 0 339.36 265.31 33.93 o 1 25 0 115.13 136.81 26.70 o 3 25 0 295.50 338.98 28.75 o 5 25 0 710.45 774.67 32.99 o 7 25 0 1364.35 1383.88 42.90 o 9 25 0 2.24 16.81 32.04 o 0 26 0 101.34 51.68 43.19 o 2 26 0 198.24 264.04 27.80 o 4 26 0 349.95 452.71 30.63 o 6 26 0 715.77 717.79 38.49 o 8 26 0 320.54 322.01 34.56 o 1 27 0 36.02 15.39 30.16 o 3 27 0 103.81 151.73 29.84 o 5 27 0 1289.61 1308.41 44.00 o 7 27 0 439.09 435.76 36.92 o 0 28 0 67.26 171.20 41.31 o 2 28 0 346.63 373.85 33.62 o 4 28 0 278.94 453.48 33.77 o 1 29 0 3.95 25.76 31.88 o -17 1 1 133.12 186.13 37.70 o -15 1 1 0.00 12.57 37.85 o -13 1 1 5.97 83.56 32.51 o -11 1 1 7514.19 7873.70 79.45 o -9 1 1 4280.59 4284.51 53.54 o -7 1 1 176.41 155.83 20.89 o -5 1 1 442.47 363.77 21.84 o -3 1 1 64159.05 61790.54 523.11 o -1 1 1 10.85 1.10 14.45 o 1 1 1 2890.79 2796.75 25.18 o 3 1 1 14932.82 14524.03 66.28 o 5 1 1 9430.24 9044.89 65.77 o 7 1 1 5722.94 5825.43 57.25 o 9 1 1 63.65 95.50 24.50 o 11 1 1 18.09 85.29 28.11 o 13 1 1 252.11 295.00 35.03 o 15 1 1 138.35 108.07 35.81 o 17 1 1 57.63 89.21 40.68 o -18 2 1 20.71 56.70 44.61 o -16 2 1 349.23 298.77 38.96 o -14 2 1 20.70 38.48 37.22 o -12 2 1 239.10 310.08 32.04 o -10 2 1 5988.54 6571.93 68.86 o -8 2 1 18.30 24.19 25.44 o -6 2 1 137.42 165.41 20.58 o -4 2 1 49110.03 48295.95 127.56 o -2 2 1 9041.53 8362.41 43.53 o 0 2 1 949.03 912.58 15.91 o 2 2 1 450.00 475.20 19.18 o 4 2 1 14286.74 13620.46 73.25 o 6 2 1 2890.07 2735.52 36.84 o 8 2 1 1040.65 1074.39 32.53 o 10 2 1 27.15 34.40 31.26 o 12 2 1 94.47 94.09 31.57 o 14 2 1 137.39 61.10 40.84 o 16 2 1 36.07 48.85 35.81 o 18 2 1 111.98 131.62 46.02 o -17 3 1 266.79 229.18 42.10 o -15 3 1 26.25 12.72 40.52 o -13 3 1 9.84 10.52 36.28 o -11 3 1 428.99 430.76 32.36 o -9 3 1 7015.71 7104.08 69.71 o -7 3 1 31.42 22.93 22.77 o -5 3 1 0.08 26.39 22.46 o -3 3 1 44206.42 43466.98 112.36 o -1 3 1 2230.10 2080.55 21.78 o 1 3 1 80.04 78.86 16.97 o 3 3 1 3359.26 3244.44 33.13 o 5 3 1 421.14 365.94 22.00 o 7 3 1 278.76 374.51 23.56 o 9 3 1 2.40 57.01 23.72 o 11 3 1 271.77 217.72 31.57 o 13 3 1 576.18 575.30 38.96 o 15 3 1 51.73 60.00 41.15 o 17 3 1 466.37 599.92 50.27 o -18 4 1 142.24 165.55 43.98 o -16 4 1 164.63 118.90 39.74 o -14 4 1 130.35 133.83 35.03 o -12 4 1 820.65 824.89 38.81 o -10 4 1 15.46 34.24 29.06 o -8 4 1 4587.41 4672.86 53.40 o -6 4 1 10471.82 9911.01 73.82 o -4 4 1 256.69 214.30 20.74 o -2 4 1 780.29 711.28 21.86 o 0 4 1 150.87 124.59 18.38 o 2 4 1 16076.78 15540.53 69.09 o 4 4 1 11944.93 11585.58 71.54 o 6 4 1 1694.71 1624.11 31.45 o 8 4 1 758.75 706.96 30.48 o 10 4 1 673.27 747.25 35.04 o 12 4 1 353.56 354.55 36.29 o 14 4 1 75.63 22.30 40.21 o 16 4 1 142.35 125.34 38.80 o 18 4 1 48.75 17.12 47.12 o -17 5 1 132.03 61.10 44.92 o -15 5 1 242.37 210.49 38.64 o -13 5 1 451.95 374.35 37.86 o -11 5 1 799.57 752.63 36.61 o -9 5 1 14202.95 14748.93 109.72 o -7 5 1 4749.54 4641.18 48.69 o -5 5 1 6448.05 6089.01 57.19 o -3 5 1 2214.92 2250.54 30.55 o -1 5 1 3787.37 3618.71 35.07 o 1 5 1 11006.39 10748.78 59.19 o 3 5 1 2350.21 2303.68 31.34 o 5 5 1 9005.04 8913.77 69.63 o 7 5 1 176.47 196.04 23.56 o 9 5 1 900.80 1059.92 35.83 o 11 5 1 366.22 445.67 34.09 o 13 5 1 1278.29 1267.69 48.71 o 15 5 1 776.92 737.15 44.30 o 17 5 1 309.88 357.04 46.97 o -16 6 1 241.53 176.56 37.86 o -14 6 1 1008.08 1032.94 47.61 o -12 6 1 1867.31 1841.20 49.67 o -10 6 1 21.79 8.32 30.63 o -8 6 1 5854.75 5664.79 59.74 o -6 6 1 5890.73 5792.10 58.21 o -4 6 1 2537.04 2395.37 32.75 o -2 6 1 111.27 76.34 21.05 o 0 6 1 37.31 4.87 25.13 o 2 6 1 7062.77 6575.68 53.67 o 4 6 1 19192.42 18682.22 95.05 o 6 6 1 7936.08 7814.05 71.87 o 8 6 1 1221.44 1166.87 34.42 o 10 6 1 908.48 862.67 37.71 o 12 6 1 123.60 206.24 35.03 o 14 6 1 864.66 851.88 46.66 o 16 6 1 196.33 185.51 39.74 o -17 7 1 1074.73 1106.59 58.13 o -15 7 1 2210.05 2278.61 63.82 o -13 7 1 63.17 69.74 34.40 o -11 7 1 3467.53 3426.01 58.52 o -9 7 1 251.08 268.46 26.86 o -7 7 1 35.65 19.32 24.66 o -5 7 1 5349.43 5319.61 54.10 o -3 7 1 19390.90 18451.57 90.56 o -1 7 1 10735.62 10193.88 65.48 o 1 7 1 2591.25 2458.71 32.92 o 3 7 1 6547.19 6873.81 59.10 o 5 7 1 349.48 382.55 22.47 o 7 7 1 14936.70 14647.16 104.14 o 9 7 1 2587.98 2489.18 48.13 o 11 7 1 43.18 114.97 30.00 o 13 7 1 22.47 52.15 38.64 o 15 7 1 37.68 48.53 41.31 o 17 7 1 7.57 16.33 47.90 o -18 8 1 97.72 43.98 50.73 o -16 8 1 58.82 97.22 39.74 o -14 8 1 826.37 1027.99 44.15 o -12 8 1 2558.69 2542.16 57.23 o -10 8 1 257.81 312.91 30.63 o -8 8 1 50.11 93.77 24.19 o -6 8 1 14978.35 14765.97 98.84 o -4 8 1 22365.51 22256.45 108.90 o -2 8 1 358.14 344.40 22.31 o 0 8 1 200.38 207.37 20.74 o 2 8 1 11138.94 10402.87 71.88 o 4 8 1 3466.79 3516.08 41.10 o 6 8 1 7373.35 7566.97 74.49 o 8 8 1 32.31 7.54 29.37 o 10 8 1 7415.67 7231.99 80.38 o 12 8 1 317.86 327.84 38.80 o 14 8 1 628.98 467.85 43.83 o 16 8 1 178.17 173.88 39.74 o -17 9 1 99.63 124.08 43.98 o -15 9 1 9.94 38.17 43.66 o -13 9 1 382.17 378.90 37.86 o -11 9 1 435.53 412.06 36.13 o -9 9 1 4461.71 4392.34 60.29 o -7 9 1 126.30 113.72 24.03 o -5 9 1 4365.94 4475.19 48.05 o -3 9 1 134.84 158.97 19.95 o -1 9 1 3644.77 3440.12 38.92 o 1 9 1 23207.91 22956.18 107.51 o 3 9 1 14996.07 15628.60 93.91 o 5 9 1 11273.24 11276.42 87.83 o 7 9 1 623.76 599.89 30.17 o 9 9 1 10720.19 10549.03 104.36 o 11 9 1 909.42 850.84 42.74 o 13 9 1 121.89 166.50 37.23 o 15 9 1 824.10 909.97 51.37 o 17 9 1 124.16 134.77 44.45 o -16 10 1 4884.41 5043.62 91.40 o -14 10 1 938.67 967.85 48.71 o -12 10 1 13.88 22.30 35.81 o -10 10 1 313.43 257.47 33.15 o -8 10 1 4437.03 4235.88 57.78 o -6 10 1 154.82 239.23 26.08 o -4 10 1 10394.44 9934.37 80.69 o -2 10 1 687.23 654.53 24.52 o 0 10 1 248.20 147.98 21.52 o 2 10 1 307.22 196.38 21.52 o 4 10 1 23226.70 23392.41 123.79 o 6 10 1 548.28 657.84 30.01 o 8 10 1 1590.21 1644.85 43.54 o 10 10 1 1592.01 1541.74 47.47 o 12 10 1 112.79 120.47 36.75 o 14 10 1 3169.23 3112.12 72.17 o 16 10 1 205.71 256.03 46.18 o -17 11 1 107.90 82.93 45.08 o -15 11 1 593.13 679.28 47.44 o -13 11 1 2310.81 2496.36 60.21 o -11 11 1 677.13 654.05 40.53 o -9 11 1 1476.95 1428.88 42.28 o -7 11 1 2311.49 2411.93 45.13 o -5 11 1 473.38 504.33 27.65 o -3 11 1 6523.47 6242.91 62.79 o -1 11 1 3462.16 3131.35 40.78 o 1 11 1 3553.12 3522.16 43.15 o 3 11 1 2152.43 2173.63 39.64 o 5 11 1 563.67 442.60 27.81 o 7 11 1 1800.75 1690.83 42.29 o 9 11 1 5677.28 5480.94 71.02 o 11 11 1 17.78 10.99 39.58 o 13 11 1 179.59 273.31 40.37 o 15 11 1 307.38 292.48 45.08 o -16 12 1 138.72 194.14 45.55 o -14 12 1 0.10 13.66 41.78 o -12 12 1 431.89 475.04 37.86 o -10 12 1 1300.48 1336.12 44.79 o -8 12 1 1770.10 1898.04 46.06 o 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