#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018362.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_2018362_Fobs loop_ _publ_author_name 'Quiroga, Jairo' 'D\'iaz, Yurina' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; Hydrogen-bonded assembly in six closely related pyrazolo[3,4-b]pyridine derivatives; a simple chain, three types of chains of rings and a complex sheet structure ; _journal_coeditor_code YF3009 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o12 _journal_page_last o18 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.077 _cell_angle_beta 99.353 _cell_angle_gamma 90.911 _cell_length_a 9.3826 _cell_length_b 9.7781 _cell_length_c 10.1072 _exptl_crystal_F_000 428.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file yf3009IVsup5.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' YD44' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.53 _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' 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 0 605.58 557.26 7.48 o 3 0 0 6169.33 6183.12 58.95 o 4 0 0 5651.92 6015.97 56.23 o 5 0 0 193.15 179.65 6.06 o 6 0 0 2820.37 2670.00 39.15 o 7 0 0 1917.55 1892.15 31.92 o 8 0 0 447.48 432.90 16.14 o 9 0 0 782.24 781.05 22.97 o 10 0 0 1243.51 1253.72 33.88 o 11 0 0 0.26 -5.45 17.70 o -12 1 0 2.71 27.90 32.43 o -11 1 0 226.97 210.55 19.48 o -10 1 0 848.56 887.59 33.48 o -9 1 0 9.53 -5.70 9.87 o -8 1 0 2209.94 2162.76 43.37 o -7 1 0 1573.20 1621.41 28.33 o -6 1 0 209.45 189.84 8.38 o -5 1 0 348.94 300.06 7.89 o -4 1 0 1180.12 1075.58 15.13 o -3 1 0 1543.33 1568.57 18.64 o -2 1 0 337.37 294.93 5.11 o -1 1 0 457.66 424.72 5.70 o 1 1 0 988.00 1014.07 14.80 o 2 1 0 10086.10 10097.29 85.06 o 3 1 0 4584.61 4489.82 42.18 o 4 1 0 2.55 1.18 3.45 o 5 1 0 2726.60 2640.28 29.83 o 6 1 0 778.44 754.51 14.97 o 7 1 0 146.30 148.29 8.51 o 8 1 0 1029.95 962.89 34.77 o 9 1 0 1864.03 1959.42 43.19 o 10 1 0 88.67 94.23 16.30 o 11 1 0 566.32 555.04 29.68 o -11 2 0 623.53 633.87 27.72 o -10 2 0 63.80 56.64 11.69 o -9 2 0 102.76 107.02 11.52 o -8 2 0 856.08 858.46 22.35 o -7 2 0 573.45 565.63 13.86 o -6 2 0 311.38 259.47 10.33 o -5 2 0 5227.03 5468.88 55.13 o -4 2 0 831.40 819.07 12.87 o -3 2 0 1680.72 1702.31 19.03 o -2 2 0 423.87 384.89 5.67 o -1 2 0 7723.07 7727.99 64.63 o 0 2 0 2788.90 2770.19 24.74 o 1 2 0 377.02 373.16 5.97 o 2 2 0 3410.74 3569.23 35.74 o 3 2 0 852.25 812.02 11.46 o 4 2 0 7800.09 8380.97 76.97 o 5 2 0 838.16 798.65 13.40 o 6 2 0 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0 305.11 311.29 18.68 o 6 9 0 534.84 586.14 28.49 o 7 9 0 34.28 21.48 18.36 o -7 10 0 127.06 85.20 30.11 o -6 10 0 0.09 -16.14 21.33 o -5 10 0 252.37 311.10 25.26 o -4 10 0 951.01 1007.49 37.14 o -3 10 0 34.70 10.99 14.99 o -2 10 0 112.51 87.36 13.57 o -1 10 0 328.67 297.05 18.68 o 0 10 0 204.71 205.55 18.78 o 1 10 0 3.49 12.93 12.31 o 2 10 0 535.66 556.54 23.55 o 3 10 0 218.85 211.07 17.80 o 4 10 0 202.29 193.44 17.06 o 5 10 0 251.20 206.61 18.59 o 6 10 0 113.85 130.25 21.18 o -5 11 0 12.96 48.95 27.68 o -4 11 0 154.39 84.21 25.21 o -3 11 0 359.80 335.27 25.17 o -2 11 0 487.64 480.09 28.23 o -1 11 0 1.58 0.17 17.38 o 0 11 0 257.90 242.97 22.64 o 1 11 0 328.09 321.87 19.37 o 2 11 0 76.55 159.88 25.99 o 3 11 0 48.61 1.96 16.30 o 4 11 0 179.04 126.61 22.77 o -2 12 0 10.77 9.34 26.70 o -1 12 0 256.52 223.04 30.73 o 0 12 0 85.69 67.03 26.47 o -2 -12 1 141.18 118.67 24.19 o -1 -12 1 237.03 277.58 32.59 o 0 -12 1 2.73 -21.16 21.16 o 1 -12 1 17.86 35.48 21.84 o 2 -12 1 224.31 224.39 25.41 o 3 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108.61 109.54 4.85 o 5 -4 1 2139.55 2186.65 30.68 o 6 -4 1 1981.27 1984.74 34.45 o 7 -4 1 635.39 667.74 18.48 o 8 -4 1 3.73 15.65 9.83 o 9 -4 1 329.30 380.10 22.87 o 10 -4 1 159.69 143.46 20.37 o 11 -4 1 178.32 161.32 20.53 o -11 -3 1 753.97 766.54 33.83 o -10 -3 1 382.01 397.41 22.03 o -9 -3 1 119.14 104.02 13.79 o -8 -3 1 355.53 417.15 19.15 o -7 -3 1 557.98 581.90 20.45 o -6 -3 1 0.96 3.62 8.54 o -5 -3 1 948.27 890.76 17.10 o -4 -3 1 1795.76 1731.05 22.17 o -3 -3 1 767.15 784.45 12.81 o -2 -3 1 2025.50 1867.56 22.65 o -1 -3 1 2532.29 2397.94 31.73 o 0 -3 1 7808.46 8001.59 75.07 o 1 -3 1 13514.58 13996.04 108.38 o 2 -3 1 1264.65 1237.67 12.98 o 3 -3 1 375.16 419.29 8.17 o 4 -3 1 295.44 247.48 6.42 o 5 -3 1 2085.91 2091.90 31.32 o 6 -3 1 50.53 36.82 6.56 o 7 -3 1 1228.07 1258.10 29.11 o 8 -3 1 3929.89 4026.80 69.80 o 9 -3 1 647.78 668.15 23.67 o 10 -3 1 37.38 50.19 14.40 o 11 -3 1 736.13 722.91 31.12 o -11 -2 1 163.09 178.10 20.73 o -10 -2 1 18.53 -7.87 13.23 o -9 -2 1 1328.18 1323.93 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