#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:13:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180833 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/64/2016439.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_2016439_Fobs loop_ _publ_author_name 'Quiroga, Jairo' 'Portilla, Jaime' 'Low, John N.' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; A hydrogen-bonded chain of rings in 5-amino-1-(4-methoxybenzoyl)-3-methylpyrazole and a three-dimensional hydrogen-bonded framework in 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole ; _journal_coeditor_code HJ3064 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o76 _journal_page_last o79 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.688 _cell_angle_beta 85.634 _cell_angle_gamma 82.833 _cell_length_a 6.1920 _cell_length_b 9.1919 _cell_length_c 10.5456 _exptl_crystal_F_000 244.00 _reflns_d_resolution_high 0.7691 _cod_data_source_file hj3064Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PJP-1h' _shelx_refln_list_code 4 _shelx_f_calc_maximum 79.35 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -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 1 0 0 390.00 348.38 3.10 o 2 0 0 66.38 69.35 0.82 o 3 0 0 224.09 238.38 2.06 o 4 0 0 73.78 70.82 1.15 o 5 0 0 94.01 99.76 1.61 o 6 0 0 23.69 22.50 1.01 o 7 0 0 12.75 11.80 1.71 o -7 1 0 0.70 -1.22 1.41 o -6 1 0 38.39 37.00 1.76 o -5 1 0 49.96 46.65 1.21 o -4 1 0 1.07 0.54 0.42 o -3 1 0 2.90 3.01 0.35 o -2 1 0 129.11 119.45 1.27 o -1 1 0 755.15 716.50 5.30 o 1 1 0 609.69 551.73 3.04 o 2 1 0 77.43 76.75 0.79 o 3 1 0 776.45 820.42 5.32 o 4 1 0 158.98 162.75 2.00 o 5 1 0 113.21 106.11 1.90 o 6 1 0 0.01 0.27 0.75 o 7 1 0 12.20 7.69 1.80 o 8 1 0 4.92 4.71 2.69 o -7 2 0 55.90 64.29 3.15 o -6 2 0 12.39 9.86 1.16 o -5 2 0 15.70 12.44 0.77 o -4 2 0 75.06 74.67 1.62 o -3 2 0 1.49 1.23 0.27 o -2 2 0 456.15 453.77 3.60 o -1 2 0 3194.04 2875.98 27.49 o 0 2 0 3659.74 2906.93 27.14 o 1 2 0 292.67 272.64 1.73 o 2 2 0 207.69 198.33 1.43 o 3 2 0 84.91 87.42 1.09 o 4 2 0 117.29 118.27 1.59 o 5 2 0 174.21 178.93 2.57 o 6 2 0 13.85 13.18 1.41 o 7 2 0 57.80 66.80 3.64 o 8 2 0 12.09 10.99 2.81 o -7 3 0 36.38 26.69 3.28 o -6 3 0 81.05 90.91 3.32 o -5 3 0 0.05 0.12 0.57 o -4 3 0 28.00 20.61 0.89 o -3 3 0 371.64 380.82 4.73 o -2 3 0 100.82 102.38 1.13 o -1 3 0 2319.42 2257.82 21.94 o 0 3 0 1563.02 1497.59 8.52 o 1 3 0 17.08 17.35 0.32 o 2 3 0 2.90 5.68 0.26 o 3 3 0 242.45 261.27 2.30 o 4 3 0 13.00 11.08 0.73 o 5 3 0 58.25 51.00 1.72 o 6 3 0 11.38 10.12 1.33 o 7 3 0 15.76 20.35 1.92 o -7 4 0 46.01 40.30 3.08 o -6 4 0 20.38 21.77 2.71 o -5 4 0 2.58 2.03 0.99 o -4 4 0 24.46 26.71 1.05 o -3 4 0 18.22 16.44 0.96 o -2 4 0 203.27 214.48 2.31 o -1 4 0 121.17 125.97 1.51 o 0 4 0 719.94 696.00 4.28 o 1 4 0 599.23 628.61 3.84 o 2 4 0 46.21 51.53 0.69 o 3 4 0 24.29 18.35 0.48 o 4 4 0 244.43 242.60 2.96 o 5 4 0 132.39 142.27 3.19 o 6 4 0 1.80 -0.66 1.12 o 7 4 0 5.65 0.99 2.68 o -6 5 0 5.03 2.17 3.29 o -5 5 0 6.96 5.92 2.10 o -4 5 0 22.23 22.03 1.33 o -3 5 0 251.66 280.86 4.16 o -2 5 0 158.77 158.69 2.27 o -1 5 0 491.41 511.74 3.80 o 0 5 0 444.65 503.06 3.38 o 1 5 0 6.00 6.19 0.30 o 2 5 0 35.84 38.12 0.66 o 3 5 0 29.97 26.25 0.84 o 4 5 0 458.71 498.03 5.94 o 5 5 0 1.17 0.73 0.85 o 6 5 0 0.91 1.49 1.15 o 7 5 0 11.38 10.02 3.41 o -6 6 0 39.45 40.09 3.34 o -5 6 0 0.36 -1.29 1.49 o -4 6 0 148.24 164.78 4.25 o -3 6 0 21.82 19.48 1.35 o -2 6 0 4.75 2.63 0.76 o -1 6 0 124.84 127.56 1.73 o 0 6 0 5.88 4.65 0.46 o 1 6 0 9.64 12.83 0.51 o 2 6 0 32.19 36.01 0.96 o 3 6 0 30.64 25.82 0.79 o 4 6 0 380.55 427.57 5.59 o 5 6 0 56.98 58.86 2.41 o 6 6 0 33.81 38.08 2.44 o 7 6 0 17.42 21.17 2.82 o -5 7 0 1.08 2.09 1.57 o -4 7 0 28.03 17.74 2.43 o -3 7 0 28.43 24.30 1.34 o -2 7 0 298.81 328.82 3.75 o -1 7 0 92.27 97.98 1.72 o 0 7 0 42.09 46.47 1.55 o 1 7 0 0.30 -0.11 0.42 o 2 7 0 38.87 37.49 0.98 o 3 7 0 34.47 33.27 1.18 o 4 7 0 63.25 66.93 1.94 o 5 7 0 5.25 2.40 2.07 o 6 7 0 0.98 0.18 1.38 o -5 8 0 8.96 5.39 2.67 o 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437.57 4.38 o 0 7 1 12.15 11.67 0.75 o 1 7 1 2.07 1.91 0.41 o 2 7 1 5.85 6.70 0.49 o 3 7 1 0.35 -0.06 0.52 o 4 7 1 0.23 -0.19 0.81 o 5 7 1 10.17 8.13 1.24 o 6 7 1 13.75 12.03 2.71 o -5 8 1 4.43 1.79 2.12 o -4 8 1 24.40 23.86 2.72 o -3 8 1 3.65 5.25 1.67 o -2 8 1 76.46 79.62 2.68 o -1 8 1 129.07 129.20 2.29 o 0 8 1 7.78 6.27 0.90 o 1 8 1 0.01 0.12 0.53 o 2 8 1 10.92 11.35 0.85 o 3 8 1 343.85 390.71 5.31 o 4 8 1 1.61 1.25 0.89 o 5 8 1 5.03 4.04 1.27 o 6 8 1 7.30 5.25 2.23 o -4 9 1 2.96 -0.48 2.47 o -3 9 1 127.76 145.83 4.47 o -2 9 1 45.44 52.06 2.58 o -1 9 1 0.06 0.05 0.83 o 0 9 1 0.34 0.14 0.45 o 1 9 1 0.00 1.00 0.81 o 2 9 1 8.82 7.38 0.91 o 3 9 1 23.20 21.85 1.40 o 4 9 1 137.66 165.54 3.65 o 5 9 1 6.81 5.36 2.81 o -3 10 1 0.00 1.22 1.98 o -2 10 1 52.25 50.61 5.19 o -1 10 1 27.24 27.71 2.08 o 0 10 1 0.17 2.07 1.16 o 1 10 1 17.25 14.69 1.32 o 2 10 1 0.08 -0.39 0.99 o 3 10 1 13.02 14.53 1.52 o 4 10 1 0.21 -0.48 1.59 o -1 11 1 1.61 2.88 2.48 o 0 11 1 35.84 33.68 3.00 o 1 11 1 3.12 2.08 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