#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/54/2015494.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_2015494_Fobs loop_ _publ_author_name 'Trilleras, Jorge' 'Quiroga, Jairo' 'Torre, Jos\'e M. de la' 'Cobo, Justo' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; 3-(5-Chloro-3-methyl-1-phenylpyrazol-4-yl)-1,5-diphenylpentane-1,5-dione: sheets built from C---H···O and C---H···\p(arene) hydrogen bonds ; _journal_coeditor_code GG3030 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o518 _journal_page_last o520 _journal_volume 62 _journal_year 2006 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 15.2964 _cell_length_b 17.4366 _cell_length_c 16.8320 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file gg3030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2006jtr0095 in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 440.35 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 4 0 0 15885.30 15229.55 172.81 o 6 0 0 29792.70 32954.25 366.19 o 8 0 0 7296.35 8772.76 113.62 o 10 0 0 102.09 137.56 15.88 o 12 0 0 1766.20 1789.29 57.25 o 14 0 0 317.08 302.14 28.13 o 16 0 0 954.97 819.95 111.18 o 18 0 0 596.78 518.08 124.12 o 2 1 0 1821.52 713.19 68.38 o 4 1 0 193906.31 56768.41 9363.72 o 6 1 0 20929.37 21618.07 177.65 o 8 1 0 369.64 366.07 11.54 o 10 1 0 2195.29 2554.18 38.26 o 12 1 0 38.54 53.44 13.45 o 14 1 0 1650.28 1684.67 43.73 o 16 1 0 15.54 -6.33 33.00 o 18 1 0 42.94 36.41 111.07 o 2 2 0 5.09 -4.12 2.75 o 4 2 0 7841.16 7614.49 63.65 o 6 2 0 2091.79 1979.07 22.74 o 8 2 0 0.30 0.94 8.66 o 10 2 0 780.72 739.06 18.90 o 12 2 0 127.30 119.21 13.97 o 14 2 0 2564.81 2745.41 62.66 o 16 2 0 246.62 288.59 47.33 o 18 2 0 42.49 134.98 97.03 o 2 3 0 2013.91 1976.02 26.98 o 4 3 0 34145.87 36888.30 278.58 o 6 3 0 2732.80 2825.12 29.44 o 8 3 0 36.03 20.42 7.60 o 10 3 0 1942.31 1795.28 32.58 o 12 3 0 392.97 346.15 17.16 o 14 3 0 6294.35 6834.49 166.50 o 16 3 0 355.32 379.76 55.02 o 18 3 0 246.43 185.42 79.44 o 0 4 0 38867.16 40401.05 527.36 o 2 4 0 14353.26 14402.52 200.42 o 4 4 0 8266.89 8043.49 73.04 o 6 4 0 530.59 473.30 11.15 o 8 4 0 2241.32 2363.24 30.15 o 10 4 0 119.89 104.03 10.62 o 12 4 0 1148.65 1253.38 30.09 o 14 4 0 128.11 123.92 20.52 o 16 4 0 422.09 432.48 80.33 o 18 4 0 126.01 61.08 56.19 o 2 5 0 8803.19 8342.45 91.20 o 4 5 0 589.83 565.85 10.38 o 6 5 0 4213.58 4276.09 42.56 o 8 5 0 25.73 31.40 8.53 o 10 5 0 82.81 71.67 9.58 o 12 5 0 831.96 804.04 23.56 o 14 5 0 1095.79 1054.23 36.51 o 16 5 0 132.06 129.77 41.76 o 18 5 0 26.32 131.54 134.57 o 0 6 0 4801.86 4700.32 72.22 o 2 6 0 10013.46 9603.42 119.29 o 4 6 0 8624.19 9132.38 118.80 o 6 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230.39 o 0 10 0 1569.23 1454.49 72.32 o 2 10 0 791.57 702.88 24.55 o 4 10 0 440.51 411.87 20.35 o 6 10 0 1190.50 1192.07 21.18 o 8 10 0 529.51 534.23 20.28 o 10 10 0 3635.63 4026.30 85.14 o 12 10 0 824.28 807.27 43.62 o 14 10 0 3073.78 3619.43 198.39 o 16 10 0 3070.86 3674.09 231.58 o 2 11 0 3464.60 3881.35 77.29 o 4 11 0 527.52 513.23 18.47 o 6 11 0 492.72 578.09 16.76 o 8 11 0 117.77 123.45 18.74 o 10 11 0 5360.99 5837.34 126.18 o 12 11 0 1311.97 1364.42 106.80 o 14 11 0 1056.30 1003.98 91.12 o 16 11 0 28.34 5.96 73.54 o 0 12 0 6480.64 6713.88 146.10 o 2 12 0 91.11 74.94 24.22 o 4 12 0 61.93 66.56 13.81 o 6 12 0 3589.68 3739.67 75.53 o 8 12 0 2.21 10.12 11.31 o 10 12 0 747.98 738.96 24.55 o 12 12 0 351.44 382.83 119.41 o 14 12 0 424.57 470.25 83.94 o 16 12 0 49.10 -40.81 78.65 o 2 13 0 2497.25 2623.41 59.26 o 4 13 0 3024.98 3052.38 70.20 o 6 13 0 374.76 426.21 29.37 o 8 13 0 259.91 273.51 15.49 o 10 13 0 152.60 172.80 31.71 o 12 13 0 349.64 321.22 56.45 o 14 13 0 1028.93 1202.07 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53.82 58.50 o 10 18 0 1.25 -56.42 58.31 o 12 18 0 475.50 328.07 116.51 o 2 19 0 884.65 887.92 57.99 o 4 19 0 23.53 72.09 33.11 o 6 19 0 281.90 299.49 52.95 o 8 19 0 307.09 341.02 67.15 o 10 19 0 184.31 192.27 74.05 o 0 20 0 3536.17 3967.78 233.71 o 2 20 0 1100.11 1295.79 59.00 o 4 20 0 95.90 128.67 39.02 o 6 20 0 328.54 282.67 64.07 o 8 20 0 0.39 -6.36 78.27 o 2 21 0 801.45 846.59 75.49 o 4 21 0 1739.82 1789.54 147.42 o 6 21 0 266.91 218.97 68.70 o 0 22 0 171.71 122.63 119.68 o 2 22 0 64.79 42.83 58.62 o 4 22 0 43.30 -41.73 101.05 o 1 1 1 80.75 4.89 1.98 o 2 1 1 3364.31 3268.02 29.28 o 3 1 1 421.32 354.91 5.17 o 4 1 1 6187.81 5891.59 36.04 o 5 1 1 254.49 212.47 6.04 o 6 1 1 5047.38 5022.18 34.42 o 7 1 1 220.41 196.25 5.91 o 8 1 1 5302.23 5708.44 39.38 o 9 1 1 1428.77 1515.45 17.77 o 10 1 1 3639.96 3757.86 34.59 o 11 1 1 47.75 22.07 9.02 o 12 1 1 577.11 594.71 15.16 o 13 1 1 252.59 234.59 12.62 o 14 1 1 865.18 850.60 21.00 o 15 1 1 79.73 70.16 15.73 o 16 1 1 479.69 465.98 32.28 o 17 1 1 29.28 49.29 36.33 o 18 1 1 558.53 550.22 66.90 o 19 1 1 3.06 -26.95 58.64 o 0 2 1 1411.29 1081.46 45.72 o 1 2 1 1927.86 1641.19 18.66 o 2 2 1 9273.80 8576.19 160.99 o 3 2 1 4159.10 4096.83 25.29 o 4 2 1 21089.12 20987.58 127.34 o 5 2 1 232.53 227.41 4.89 o 6 2 1 7159.66 7275.41 46.18 o 7 2 1 1972.29 1911.16 15.60 o 8 2 1 3140.68 3416.74 27.18 o 9 2 1 1017.21 1057.91 13.94 o 10 2 1 29.12 19.15 6.40 o 11 2 1 1116.24 1061.13 17.39 o 12 2 1 719.83 778.59 15.98 o 13 2 1 1331.02 1414.54 25.81 o 14 2 1 9.93 -17.37 13.32 o 15 2 1 347.43 329.46 17.61 o 16 2 1 1355.23 1436.13 50.17 o 17 2 1 23.16 45.15 31.83 o 18 2 1 835.61 916.33 71.52 o 19 2 1 208.20 195.08 57.94 o 1 3 1 1794.64 1516.64 18.94 o 2 3 1 25730.89 26566.73 212.91 o 3 3 1 91679.30 112334.28 684.79 o 4 3 1 328.00 351.10 5.49 o 5 3 1 1349.98 1337.00 10.86 o 6 3 1 1161.06 1348.11 12.10 o 7 3 1 7157.38 7686.20 50.20 o 8 3 1 1357.96 1519.84 16.16 o 9 3 1 16.63 17.59 6.28 o 10 3 1 1868.77 2082.71 23.54 o 11 3 1 259.13 265.91 12.02 o 12 3 1 880.30 894.97 17.80 o 13 3 1 12.81 25.54 11.52 o 14 3 1 370.00 410.02 18.56 o 15 3 1 26.49 23.84 16.35 o 16 3 1 938.31 907.09 42.02 o 17 3 1 19.78 -42.95 41.73 o 18 3 1 1.08 -5.61 53.69 o 19 3 1 111.31 123.35 83.92 o 1 4 1 2250.45 2266.00 19.98 o 2 4 1 2690.93 2701.93 25.14 o 3 4 1 7682.05 7738.18 55.35 o 4 4 1 36437.62 39110.05 245.95 o 5 4 1 2487.30 2471.52 17.95 o 6 4 1 518.38 544.81 7.76 o 7 4 1 13327.50 14651.27 94.81 o 8 4 1 1.00 5.37 6.36 o 9 4 1 524.03 528.97 10.36 o 10 4 1 257.38 213.86 10.28 o 11 4 1 25.43 16.18 8.50 o 12 4 1 71.36 59.60 9.67 o 13 4 1 48.04 19.54 12.11 o 14 4 1 112.34 80.57 15.84 o 15 4 1 29.92 0.23 15.48 o 16 4 1 269.91 305.65 29.90 o 17 4 1 7.50 -7.61 36.69 o 18 4 1 0.40 25.79 48.56 o 19 4 1 148.00 74.40 75.09 o 1 5 1 714.65 628.45 8.46 o 2 5 1 3357.97 3185.90 30.65 o 3 5 1 341.09 258.59 8.33 o 4 5 1 559.99 466.67 10.36 o 5 5 1 729.57 693.45 10.46 o 6 5 1 5976.46 5638.65 40.77 o 7 5 1 6674.24 7386.47 49.84 o 8 5 1 7854.71 7673.29 54.99 o 9 5 1 200.12 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663.27 18.50 o 4 11 1 1817.39 1892.64 26.39 o 5 11 1 22.39 15.24 7.25 o 6 11 1 518.73 469.67 11.52 o 7 11 1 176.79 167.90 13.38 o 8 11 1 2061.67 2093.42 31.16 o 9 11 1 983.74 1001.79 20.30 o 10 11 1 391.26 392.73 19.32 o 11 11 1 153.23 109.95 19.76 o 12 11 1 38.98 -5.42 49.24 o 13 11 1 26.92 -7.54 52.20 o 14 11 1 540.82 650.71 53.95 o 15 11 1 25.29 25.53 50.87 o 16 11 1 58.77 83.71 60.78 o 17 11 1 27.55 31.20 99.41 o 0 12 1 12682.64 13989.29 249.83 o 1 12 1 1880.98 1822.97 30.77 o 2 12 1 1800.36 1698.54 27.28 o 3 12 1 9.92 -1.33 8.73 o 4 12 1 1032.02 971.81 20.41 o 5 12 1 114.14 90.99 9.69 o 6 12 1 7.40 -3.86 15.00 o 7 12 1 39.16 21.24 7.63 o 8 12 1 779.04 744.29 21.17 o 9 12 1 562.62 530.99 13.93 o 10 12 1 590.49 533.13 26.20 o 11 12 1 349.64 300.68 22.56 o 12 12 1 299.57 257.01 36.90 o 13 12 1 233.36 157.57 39.14 o 14 12 1 4.06 -13.14 47.34 o 15 12 1 212.41 180.01 86.83 o 16 12 1 35.73 254.00 88.99 o 1 13 1 1.41 -7.18 11.15 o 2 13 1 1830.56 1821.62 32.37 o 3 13 1 27.39 22.68 10.22 o 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