#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015770.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_2015770_Fobs loop_ _publ_author_name 'Lavy, T.' 'Meirovich, N.' 'Sparkes, H. A.' 'Howard, J. A. K.' 'Kaftory, M.' _publ_section_title ; Cocrystals composed of 4,4'-(fluorene-9,9-diyl)diphenol and 6-methyl-2H-pyridone ; _journal_coeditor_code AV3045 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o89 _journal_page_last o92 _journal_volume 63 _journal_year 2007 _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 93.894 _cell_angle_gamma 90.000 _cell_length_a 17.4797 _cell_length_b 11.1143 _cell_length_c 29.6984 _exptl_crystal_F_000 2400.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file av3045Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' H3ar0 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 613.37 _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 1675.46 1216.71 120.26 o 4 0 0 229633.91 216273.33 16656.66 o 6 0 0 31924.93 30183.02 2326.11 o 8 0 0 3282.44 3577.75 282.47 o 10 0 0 109.78 76.57 29.02 o 12 0 0 191.06 253.57 36.18 o 14 0 0 1889.13 2039.68 162.42 o 16 0 0 3051.15 3277.35 254.95 o 18 0 0 807.39 881.03 266.45 o 20 0 0 781.42 1133.63 177.82 o 1 1 0 203.69 316.60 18.12 o 3 1 0 4416.94 3840.63 196.55 o 5 1 0 3743.81 3842.18 211.53 o 7 1 0 11423.80 12252.96 670.56 o 9 1 0 188.90 221.62 20.21 o 11 1 0 397.93 390.24 38.02 o 13 1 0 27.20 19.81 18.16 o 15 1 0 3391.65 3521.57 217.45 o 17 1 0 0.01 55.43 29.38 o 19 1 0 17.69 0.00 44.91 o 0 2 0 22.47 0.00 17.00 o 2 2 0 350.13 487.49 37.62 o 4 2 0 342.56 236.19 19.36 o 6 2 0 2219.50 2332.27 130.57 o 8 2 0 1607.12 1537.67 86.08 o 10 2 0 934.71 918.32 55.38 o 12 2 0 1635.92 1523.32 93.33 o 14 2 0 2558.12 2437.31 153.36 o 16 2 0 47.17 23.05 27.12 o 18 2 0 5.05 0.00 30.39 o 20 2 0 43.14 93.47 49.95 o 1 3 0 6745.25 6171.54 370.47 o 3 3 0 21827.71 21351.50 1280.50 o 5 3 0 2719.12 2530.78 140.15 o 7 3 0 1745.66 1716.22 99.27 o 9 3 0 63.98 101.79 21.94 o 11 3 0 5.35 0.00 14.11 o 13 3 0 4.35 10.10 21.16 o 15 3 0 1517.69 1728.92 124.66 o 17 3 0 0.46 53.49 42.44 o 19 3 0 15.54 0.00 38.60 o 0 4 0 42128.40 43290.95 3336.30 o 2 4 0 0.25 0.00 14.91 o 4 4 0 7568.77 7623.03 460.24 o 6 4 0 2.93 0.00 11.87 o 8 4 0 1030.11 1105.69 62.85 o 10 4 0 1642.71 1573.83 99.47 o 12 4 0 172.61 146.95 25.83 o 14 4 0 191.17 104.92 57.48 o 16 4 0 501.65 518.32 58.95 o 18 4 0 98.55 139.85 82.68 o 1 5 0 70.66 34.31 13.03 o 3 5 0 185.84 164.75 27.42 o 5 5 0 258.14 244.09 33.23 o 7 5 0 4128.53 4174.60 252.10 o 9 5 0 1604.71 1630.34 97.25 o 11 5 0 275.11 286.33 37.81 o 13 5 0 479.60 493.37 61.61 o 15 5 0 580.95 594.39 61.45 o 17 5 0 80.38 0.00 38.68 o 19 5 0 0.11 55.22 44.63 o 0 6 0 3875.48 4085.97 319.67 o 2 6 0 2600.75 2570.83 144.68 o 4 6 0 4761.16 5185.65 316.11 o 6 6 0 9112.53 10305.77 622.83 o 8 6 0 3497.52 3728.05 222.45 o 10 6 0 314.45 296.67 40.05 o 12 6 0 26876.79 32240.72 2161.74 o 14 6 0 102.84 85.06 33.90 o 16 6 0 3503.50 3541.75 289.98 o 18 6 0 2.53 21.48 42.86 o 1 7 0 454.26 363.53 28.87 o 3 7 0 1398.52 1331.78 78.29 o 5 7 0 2555.59 2713.32 168.82 o 7 7 0 622.78 763.58 56.81 o 9 7 0 228.12 269.13 36.85 o 11 7 0 7108.04 7737.75 527.83 o 13 7 0 152.56 134.83 37.97 o 15 7 0 417.88 419.33 53.58 o 17 7 0 327.96 335.73 55.73 o 0 8 0 103.32 68.16 28.20 o 2 8 0 636.64 545.07 39.55 o 4 8 0 0.61 0.00 15.68 o 6 8 0 5402.73 5793.95 344.00 o 8 8 0 839.09 920.06 68.63 o 10 8 0 70.74 71.60 33.80 o 12 8 0 176.46 92.51 54.77 o 14 8 0 6.29 0.00 33.55 o 16 8 0 17.41 0.00 42.38 o 1 9 0 20.16 0.00 19.46 o 3 9 0 244.42 190.52 30.56 o 5 9 0 253.92 261.46 43.34 o 7 9 0 70.20 50.84 29.87 o 9 9 0 2123.90 2219.16 164.60 o 11 9 0 80.97 20.94 35.00 o 13 9 0 181.71 203.60 46.42 o 15 9 0 88.57 63.55 68.30 o 0 10 0 153.21 96.94 76.58 o 2 10 0 113.22 49.39 28.75 o 4 10 0 174.92 124.01 44.81 o 6 10 0 717.10 819.17 67.35 o 8 10 0 1.55 9.33 32.72 o 10 10 0 0.27 0.00 34.36 o 12 10 0 18.00 35.52 40.37 o 1 11 0 2382.81 2627.03 217.28 o 3 11 0 618.07 707.69 60.84 o 5 11 0 2682.12 3065.29 218.58 o 7 11 0 375.63 347.15 51.25 o 9 11 0 286.11 244.23 50.09 o 11 11 0 337.87 470.63 66.32 o 0 12 0 770.50 977.20 126.31 o 2 12 0 51.63 38.84 44.83 o 4 12 0 639.73 668.21 62.97 o 6 12 0 18.89 71.09 42.04 o 8 12 0 66.59 105.52 47.56 o 1 13 0 246.11 133.32 54.08 o 3 13 0 0.36 0.00 57.64 o -19 1 1 24.58 0.00 37.81 o -17 1 1 67.70 90.37 29.72 o -15 1 1 540.19 492.23 53.36 o -13 1 1 4430.20 4705.92 285.01 o -11 1 1 2470.19 2283.73 129.61 o -9 1 1 150.20 196.45 18.86 o -7 1 1 132.75 122.50 14.51 o -5 1 1 32217.50 32559.39 1776.55 o -3 1 1 24313.71 22553.47 1346.54 o -1 1 1 161.04 179.30 11.11 o 1 1 1 403.15 333.84 22.68 o 3 1 1 9407.11 9368.01 511.74 o 5 1 1 299.99 326.56 25.40 o 7 1 1 86.91 63.19 18.28 o 9 1 1 489.69 486.66 43.04 o 11 1 1 1012.43 1039.89 64.92 o 13 1 1 11.21 0.00 17.85 o 15 1 1 384.28 308.23 39.15 o 17 1 1 32.67 7.62 29.19 o 19 1 1 834.27 936.86 88.67 o -20 2 1 60.97 0.00 46.09 o -18 2 1 179.48 319.48 63.10 o -16 2 1 2003.53 2191.37 218.30 o -14 2 1 62.61 87.91 26.35 o -12 2 1 0.00 0.00 15.08 o -10 2 1 81.34 88.38 15.78 o -8 2 1 11202.27 11191.22 612.28 o -6 2 1 4476.23 3846.44 233.04 o -4 2 1 70.33 40.53 13.22 o -2 2 1 5007.93 4386.13 265.14 o 0 2 1 36967.09 36743.52 2003.70 o 2 2 1 398.02 357.11 25.61 o 4 2 1 20115.42 19771.25 1079.52 o 6 2 1 27666.85 29111.95 1589.16 o 8 2 1 90.45 53.18 16.05 o 10 2 1 1066.97 1037.36 61.95 o 12 2 1 256.49 288.37 27.35 o 14 2 1 109.09 85.07 22.28 o 16 2 1 4501.91 5127.17 312.14 o 18 2 1 213.16 138.01 36.21 o 20 2 1 4.21 0.00 45.70 o -19 3 1 246.46 200.67 52.60 o -17 3 1 365.18 300.11 65.66 o -15 3 1 111.60 112.41 28.75 o -13 3 1 326.52 338.87 42.18 o -11 3 1 6984.69 7579.20 455.51 o -9 3 1 196.06 191.64 22.70 o -7 3 1 61.43 46.25 14.73 o -5 3 1 95.05 64.84 11.65 o -3 3 1 1323.19 1191.19 68.14 o -1 3 1 92769.77 92405.01 5032.52 o 1 3 1 17468.66 17619.34 962.11 o 3 3 1 32284.77 32751.06 1961.10 o 5 3 1 16.35 0.00 8.72 o 7 3 1 3335.16 3461.51 191.97 o 9 3 1 3956.69 4487.90 249.55 o 11 3 1 732.41 847.87 84.69 o 13 3 1 424.87 330.28 35.11 o 15 3 1 1059.57 1140.41 80.81 o 17 3 1 49.92 34.27 34.64 o 19 3 1 277.36 217.21 47.84 o -18 4 1 16.05 57.19 37.92 o -16 4 1 235.09 316.48 47.55 o -14 4 1 248.96 265.64 50.06 o -12 4 1 13061.03 15572.17 932.57 o -10 4 1 102.85 109.73 21.67 o -8 4 1 2202.28 2586.66 159.31 o -6 4 1 2124.43 2609.11 160.66 o -4 4 1 6780.78 7653.04 423.12 o -2 4 1 151.50 75.21 13.34 o 0 4 1 6374.46 5916.88 324.57 o 2 4 1 29213.18 29009.99 1582.14 o 4 4 1 2360.19 2452.44 170.16 o 6 4 1 12502.03 14226.90 855.82 o 8 4 1 4398.92 4678.91 257.69 o 10 4 1 1354.29 1506.19 86.13 o 12 4 1 6529.36 6851.86 411.03 o 14 4 1 1519.34 1447.08 112.39 o 16 4 1 9.31 0.00 41.84 o 18 4 1 157.42 150.40 43.67 o -19 5 1 0.06 0.00 41.98 o -17 5 1 0.44 0.00 35.50 o -15 5 1 0.10 0.00 32.06 o -13 5 1 95.64 53.57 28.49 o -11 5 1 1830.60 1854.49 133.92 o -9 5 1 1542.91 1481.37 93.62 o -7 5 1 394.79 315.90 28.55 o -5 5 1 490.12 532.64 39.65 o -3 5 1 1485.49 1257.82 73.60 o -1 5 1 7953.19 8594.20 514.58 o 1 5 1 4829.49 5344.79 293.77 o 3 5 1 4923.40 4960.90 300.68 o 5 5 1 140.30 51.36 29.13 o 7 5 1 711.53 797.68 54.29 o 9 5 1 1221.47 1163.64 72.77 o 11 5 1 132.27 121.85 28.62 o 13 5 1 222.74 212.79 40.34 o 15 5 1 1025.33 1043.91 125.89 o 17 5 1 13.52 59.04 48.81 o 19 5 1 87.04 64.26 45.21 o -18 6 1 5.05 0.00 40.78 o -16 6 1 523.16 629.86 86.46 o -14 6 1 92.25 114.34 40.74 o -12 6 1 184.27 163.12 38.71 o -10 6 1 109.42 66.64 26.96 o -8 6 1 489.47 460.41 52.43 o -6 6 1 196.82 176.80 23.64 o -4 6 1 2186.78 2320.02 144.78 o -2 6 1 135.57 78.80 23.42 o 0 6 1 42.42 31.39 15.34 o 2 6 1 915.78 990.28 60.16 o 4 6 1 648.45 611.17 46.55 o 6 6 1 6481.30 6683.59 400.57 o 8 6 1 736.69 671.77 50.26 o 10 6 1 41.09 8.63 24.58 o 12 6 1 271.98 325.19 43.57 o 14 6 1 32.22 0.00 31.94 o 16 6 1 63.68 42.57 37.22 o 18 6 1 2.02 8.75 39.87 o -17 7 1 61.81 106.03 42.83 o -15 7 1 69.23 28.91 52.87 o -13 7 1 848.57 897.97 78.03 o -11 7 1 1156.34 1057.56 88.13 o -9 7 1 176.99 120.83 30.08 o -7 7 1 4.10 0.30 20.52 o -5 7 1 34.77 19.22 19.61 o -3 7 1 414.61 503.30 35.77 o -1 7 1 0.12 3.46 15.16 o 1 7 1 19.33 18.48 19.42 o 3 7 1 496.00 391.24 37.11 o 5 7 1 980.25 913.36 64.23 o 7 7 1 320.73 242.22 34.45 o 9 7 1 280.15 240.00 29.87 o 11 7 1 2802.19 2732.19 194.89 o 13 7 1 1.31 0.00 30.28 o 15 7 1 28.78 0.00 35.36 o 17 7 1 92.85 26.75 42.03 o -16 8 1 811.52 997.10 92.49 o -14 8 1 0.45 0.00 38.58 o -12 8 1 340.61 348.85 64.24 o -10 8 1 1917.05 2176.20 158.02 o -8 8 1 2315.05 2589.26 181.29 o -6 8 1 2251.00 2583.10 161.81 o -4 8 1 384.51 326.58 35.10 o -2 8 1 167.01 125.28 21.81 o 0 8 1 389.16 350.38 30.83 o 2 8 1 156.10 168.22 23.30 o 4 8 1 2691.46 2861.53 178.77 o 6 8 1 1300.02 1430.09 94.44 o 8 8 1 655.37 624.32 51.57 o 10 8 1 22.32 0.00 31.26 o 12 8 1 1024.47 978.39 86.83 o 14 8 1 1363.68 1471.19 119.71 o 16 8 1 144.65 124.07 45.43 o -15 9 1 303.19 316.01 56.30 o -13 9 1 182.79 163.72 43.46 o -11 9 1 343.65 239.90 44.68 o -9 9 1 3568.13 3882.15 272.91 o -7 9 1 5224.38 5767.89 396.85 o -5 9 1 6418.86 7687.07 468.75 o -3 9 1 1223.67 1154.03 82.60 o -1 9 1 97.53 109.51 28.83 o 1 9 1 971.63 935.93 74.90 o 3 9 1 278.94 333.26 36.48 o 5 9 1 8943.86 10631.17 645.95 o 7 9 1 501.10 446.06 45.74 o 9 9 1 89.77 18.19 46.56 o 11 9 1 520.46 641.55 67.44 o 13 9 1 191.54 202.48 48.43 o 15 9 1 223.85 254.28 54.67 o -12 10 1 3.19 0.00 39.01 o -10 10 1 1582.55 1834.97 141.56 o -8 10 1 215.68 193.84 42.85 o -6 10 1 547.57 500.55 55.83 o -4 10 1 1541.25 1610.45 166.67 o -2 10 1 462.44 452.08 45.79 o 0 10 1 20484.50 23152.61 1269.02 o 2 10 1 27.77 35.94 32.85 o 4 10 1 197.10 163.30 31.82 o 6 10 1 3823.74 4216.07 262.42 o 8 10 1 230.15 314.48 46.68 o 10 10 1 1491.22 1595.76 156.03 o 12 10 1 144.31 122.63 41.53 o -11 11 1 1.20 0.00 55.56 o -9 11 1 149.66 137.87 43.99 o -7 11 1 4.63 3.21 36.14 o -5 11 1 332.24 380.70 52.56 o -3 11 1 105.04 78.31 58.69 o -1 11 1 290.99 266.63 58.18 o 1 11 1 280.74 170.12 38.20 o 3 11 1 616.42 601.96 69.74 o 5 11 1 136.19 133.36 36.98 o 7 11 1 82.87 53.21 39.67 o 9 11 1 57.97 129.60 43.79 o 11 11 1 10.71 80.25 63.08 o -8 12 1 161.72 129.56 47.10 o -6 12 1 1.59 13.86 40.90 o -4 12 1 8.89 39.86 39.29 o -2 12 1 15.17 0.00 42.21 o 0 12 1 36.29 67.10 39.07 o 2 12 1 17.42 0.00 49.77 o 4 12 1 2.19 0.00 35.94 o 6 12 1 13.99 5.79 38.98 o 8 12 1 407.35 377.68 57.80 o -3 13 1 3.86 0.00 47.04 o -1 13 1 35.28 0.00 40.35 o 1 13 1 671.55 756.49 100.45 o 3 13 1 154.17 112.38 53.72 o -20 0 2 12.79 0.00 55.44 o -18 0 2 10.06 0.00 46.22 o -16 0 2 1253.72 1402.15 156.21 o -14 0 2 1580.43 2138.04 219.12 o -12 0 2 1541.59 1827.88 150.21 o -10 0 2 26551.39 29644.01 2288.13 o -8 0 2 2344.10 2404.22 192.07 o -6 0 2 25602.26 25036.80 1933.57 o -4 0 2 85935.55 85580.88 6590.51 o -2 0 2 74982.39 71411.94 5502.83 o 0 0 2 4285.80 521.49 81.78 o 2 0 2 35572.79 33672.25 2595.45 o 4 0 2 12325.69 10713.32 827.90 o 6 0 2 1574.26 1340.95 108.69 o 8 0 2 0.63 30.33 18.06 o 10 0 2 459.09 394.38 50.46 o 12 0 2 268.45 290.15 39.71 o 14 0 2 1521.20 1591.11 189.88 o 16 0 2 5211.46 5730.32 442.85 o 18 0 2 239.73 196.39 58.92 o 20 0 2 35.47 0.00 59.43 o -19 1 2 0.01 9.03 36.53 o -17 1 2 1007.31 1035.86 91.47 o -15 1 2 58.41 47.32 25.02 o -13 1 2 192.81 200.75 32.30 o -11 1 2 165.78 111.46 17.77 o -9 1 2 17.27 5.23 13.13 o -7 1 2 13043.13 13492.73 739.01 o -5 1 2 167.52 144.68 13.93 o -3 1 2 35768.75 33915.88 2021.99 o -1 1 2 5167.79 4586.52 250.58 o 1 1 2 5288.15 4504.67 246.12 o 3 1 2 27301.28 27193.62 1482.83 o 5 1 2 10616.22 10015.71 602.98 o 7 1 2 1843.19 1564.49 89.61 o 9 1 2 1354.52 1362.21 79.48 o 11 1 2 3.14 0.00 14.55 o 13 1 2 16.11 15.96 19.12 o 15 1 2 3467.86 3473.57 194.02 o 17 1 2 1.51 7.15 29.47 o 19 1 2 482.00 516.14 62.22 o -20 2 2 428.05 515.94 75.17 o -18 2 2 7.39 0.00 29.72 o -16 2 2 1276.85 1245.52 128.43 o -14 2 2 1513.28 1438.14 111.18 o -12 2 2 189.54 153.00 28.35 o -10 2 2 7351.51 7969.00 479.75 o -8 2 2 1985.49 2284.01 141.43 o -6 2 2 15293.66 15976.31 955.27 o -4 2 2 1202.73 977.31 62.43 o -2 2 2 8953.93 8301.49 499.19 o 0 2 2 1636.02 1594.85 89.01 o 2 2 2 14090.98 13379.00 801.82 o 4 2 2 85800.52 87615.27 4770.77 o 6 2 2 707.33 784.53 47.67 o 8 2 2 2207.27 2583.16 143.89 o 10 2 2 552.61 524.41 36.35 o 12 2 2 3.53 0.00 17.20 o 14 2 2 6322.92 6988.46 382.95 o 16 2 2 2122.99 1915.95 126.02 o 18 2 2 8.44 0.00 32.09 o 20 2 2 11.50 59.53 72.84 o -19 3 2 140.48 88.28 42.13 o -17 3 2 314.26 322.92 46.15 o -15 3 2 2111.10 2278.06 187.94 o -13 3 2 2865.08 3248.58 199.91 o -11 3 2 6098.74 7055.75 424.48 o -9 3 2 4187.01 3854.52 235.69 o -7 3 2 93.28 80.64 15.85 o -5 3 2 2082.61 1855.08 116.00 o -3 3 2 0.99 0.00 12.42 o -1 3 2 24974.70 25514.76 1390.98 o 1 3 2 76155.92 74205.53 4042.04 o 3 3 2 16213.40 15712.07 1052.35 o 5 3 2 28964.96 27342.07 1634.29 o 7 3 2 2584.58 2874.60 159.85 o 9 3 2 5285.58 5909.24 325.89 o 11 3 2 455.39 361.76 57.73 o 13 3 2 1210.29 1273.12 76.22 o 15 3 2 21.89 0.00 24.83 o 17 3 2 143.65 172.14 62.09 o 19 3 2 208.21 253.66 50.90 o -18 4 2 73.88 107.80 40.97 o -16 4 2 1331.64 1393.99 110.62 o -14 4 2 1439.33 1563.98 148.36 o -12 4 2 646.23 538.84 45.49 o -10 4 2 19.60 0.00 17.25 o -8 4 2 468.92 483.70 37.24 o -6 4 2 10.38 24.54 12.11 o -4 4 2 643.60 657.04 40.76 o -2 4 2 0.46 0.00 10.74 o 0 4 2 27559.82 27533.60 1501.92 o 2 4 2 10534.27 10489.29 574.32 o 4 4 2 189.88 105.88 27.74 o 6 4 2 10836.26 10816.74 729.40 o 8 4 2 1509.21 1494.35 83.34 o 10 4 2 459.46 473.02 39.63 o 12 4 2 1116.28 999.38 65.17 o 14 4 2 1363.46 1566.31 121.13 o 16 4 2 551.52 569.89 60.15 o 18 4 2 79.71 25.08 38.73 o -19 5 2 24.44 0.00 45.50 o -17 5 2 342.70 336.90 49.54 o -15 5 2 137.50 184.46 39.97 o -13 5 2 1190.39 1172.92 93.05 o -11 5 2 7.79 0.00 19.26 o -9 5 2 1549.42 1692.99 102.18 o -7 5 2 70.97 29.90 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