#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/53/2235319.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_2235319_Fobs loop_ _publ_author_name 'Zheng, Wen-Ni' _publ_section_title ; Oxalic acid--pyridine-4-carbonitrile (1/2) ; _journal_coeditor_code YK2054 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1625 _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 78.258 _cell_angle_beta 85.301 _cell_angle_gamma 82.547 _cell_length_a 3.6842 _cell_length_b 7.5816 _cell_length_c 12.4511 _exptl_crystal_F_000 154.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file yk2054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 38.93 _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 0 212.17 203.45 2.16 o 2 0 0 52.63 55.55 0.93 o 3 0 0 12.03 13.23 0.71 o 4 0 0 1.71 1.52 0.56 o -4 1 0 16.89 17.48 1.25 o -3 1 0 11.63 11.00 0.58 o -2 1 0 0.18 0.13 0.12 o -1 1 0 604.15 597.89 15.48 o 2 1 0 321.09 356.94 2.87 o 3 1 0 46.75 43.71 1.10 o 4 1 0 34.97 34.99 2.06 o -4 2 0 0.17 0.69 0.82 o -3 2 0 0.14 0.12 0.51 o -2 2 0 146.09 152.64 4.26 o -1 2 0 142.27 124.55 0.88 o 0 2 0 10.34 6.99 0.29 o 1 2 0 18.87 21.92 0.46 o 2 2 0 78.96 81.28 0.99 o 3 2 0 39.48 40.40 1.02 o 4 2 0 0.88 0.68 1.02 o -4 3 0 1.27 1.54 0.95 o -3 3 0 7.40 8.82 0.97 o -2 3 0 152.47 163.97 4.75 o -1 3 0 59.01 55.85 1.43 o 0 3 0 418.39 401.74 2.65 o 1 3 0 34.60 36.88 0.97 o 2 3 0 34.27 34.80 0.81 o 3 3 0 23.02 23.54 1.13 o 4 3 0 2.10 2.07 1.01 o -4 4 0 16.08 16.36 2.00 o -3 4 0 3.68 4.32 1.22 o -2 4 0 18.62 19.77 1.66 o -1 4 0 239.27 253.36 2.15 o 0 4 0 0.17 0.26 0.33 o 1 4 0 1.38 0.97 0.25 o 2 4 0 210.96 212.71 5.64 o 3 4 0 4.74 4.78 1.06 o 4 4 0 104.02 105.03 5.51 o -3 5 0 87.73 90.29 2.64 o -2 5 0 10.53 9.70 2.02 o -1 5 0 53.49 47.49 1.01 o 0 5 0 0.93 2.57 0.70 o 1 5 0 44.91 43.50 1.02 o 2 5 0 17.18 18.01 1.30 o 3 5 0 35.64 34.73 1.86 o 4 5 0 12.69 10.92 1.01 o -3 6 0 2.57 2.10 0.91 o -2 6 0 1.54 2.35 1.01 o -1 6 0 51.09 46.46 1.09 o 0 6 0 119.69 118.96 2.47 o 1 6 0 0.05 0.07 0.46 o 2 6 0 76.43 74.79 1.77 o 3 6 0 2.18 2.43 0.97 o 4 6 0 0.75 1.45 1.01 o -2 7 0 1.36 1.69 0.85 o -1 7 0 11.48 9.78 1.55 o 0 7 0 7.45 8.26 0.91 o 1 7 0 1.06 1.32 0.48 o 2 7 0 109.41 117.70 3.47 o 3 7 0 0.01 0.25 0.64 o -2 8 0 0.05 0.73 0.68 o -1 8 0 74.07 77.34 4.26 o 0 8 0 20.27 20.94 1.00 o 1 8 0 0.00 0.11 0.68 o 2 8 0 19.95 20.46 1.62 o 3 8 0 82.08 76.45 7.78 o -1 9 0 7.45 3.73 1.07 o 0 9 0 199.56 237.02 11.97 o 1 9 0 0.26 0.30 0.60 o 2 9 0 2.36 2.33 0.94 o -2 -9 1 0.26 0.29 0.54 o -1 -9 1 17.21 18.82 1.57 o 0 -9 1 18.36 17.11 1.19 o -2 -8 1 0.00 0.24 0.56 o -1 -8 1 4.59 4.45 1.14 o 0 -8 1 5.17 4.80 0.83 o 1 -8 1 50.95 53.07 3.16 o 2 -8 1 3.25 2.88 1.14 o -3 -7 1 90.06 87.53 2.68 o -2 -7 1 412.79 444.22 17.42 o -1 -7 1 23.05 20.71 0.83 o 0 -7 1 0.11 0.57 0.40 o 1 -7 1 0.03 -0.17 0.93 o 2 -7 1 14.56 12.63 2.11 o -3 -6 1 96.19 95.75 2.91 o -2 -6 1 1.94 1.59 0.78 o -1 -6 1 589.51 607.68 6.16 o 0 -6 1 1.86 1.22 0.49 o 1 -6 1 111.81 97.78 2.78 o 2 -6 1 20.66 16.69 1.46 o 3 -6 1 1.74 0.64 0.74 o -4 -5 1 1.04 1.37 0.82 o -3 -5 1 0.04 0.28 0.47 o -2 -5 1 12.63 7.81 2.16 o -1 -5 1 18.75 21.35 0.86 o 0 -5 1 0.06 0.23 0.48 o 1 -5 1 59.81 56.24 1.26 o 2 -5 1 62.18 59.27 1.73 o 3 -5 1 26.89 28.10 2.03 o -4 -4 1 0.01 0.28 0.43 o -3 -4 1 41.70 41.68 1.47 o -2 -4 1 74.71 74.57 3.25 o -1 -4 1 0.51 0.26 0.31 o 0 -4 1 3.15 1.77 0.41 o 1 -4 1 5.55 4.57 0.43 o 2 -4 1 6.04 6.92 2.04 o 3 -4 1 15.71 16.88 1.91 o 4 -4 1 5.23 5.77 1.37 o -4 -3 1 14.31 13.22 1.20 o -3 -3 1 73.92 76.56 1.85 o -2 -3 1 72.38 70.19 1.53 o -1 -3 1 29.09 34.46 0.55 o 1 -3 1 3.80 3.60 0.31 o 2 -3 1 178.30 186.00 7.14 o 3 -3 1 43.51 41.22 1.89 o 4 -3 1 0.00 0.47 0.59 o -4 -2 1 2.27 2.37 0.57 o -3 -2 1 55.44 57.34 1.19 o -2 -2 1 0.01 0.11 0.13 o -1 -2 1 23.89 21.85 0.44 o 0 -2 1 379.00 362.24 3.64 o 2 -2 1 1.10 2.33 0.87 o 3 -2 1 16.08 16.63 1.08 o 4 -2 1 45.99 43.60 2.69 o -4 -1 1 3.28 2.77 0.90 o -3 -1 1 0.15 0.43 0.49 o -2 -1 1 914.94 1046.69 21.73 o -1 -1 1 669.31 676.49 5.24 o 0 -1 1 351.52 314.89 1.84 o 1 -1 1 24.77 22.62 0.98 o 2 -1 1 27.34 25.38 0.77 o 3 -1 1 60.52 62.88 1.79 o 4 -1 1 19.50 20.15 1.74 o -4 0 1 6.59 5.77 1.28 o -3 0 1 48.05 48.78 1.05 o -2 0 1 56.29 61.69 1.22 o 1 0 1 407.70 390.84 1.95 o 2 0 1 163.62 171.40 3.68 o 3 0 1 14.56 13.94 0.97 o 4 0 1 26.86 29.29 1.39 o -4 1 1 15.50 15.58 1.41 o -3 1 1 8.25 8.27 0.58 o -2 1 1 0.44 0.21 0.18 o -1 1 1 149.76 148.46 1.90 o 0 1 1 41.14 27.42 0.75 o 2 1 1 20.17 23.51 0.61 o 3 1 1 20.48 19.69 0.80 o 4 1 1 10.82 9.34 1.39 o -4 2 1 32.59 32.36 2.14 o -3 2 1 5.03 4.67 1.21 o -2 2 1 629.36 622.80 17.45 o -1 2 1 49.85 43.46 0.69 o 0 2 1 9.58 8.38 0.33 o 1 2 1 251.35 232.16 2.37 o 2 2 1 0.78 0.27 0.19 o 3 2 1 9.10 8.63 0.65 o 4 2 1 78.64 77.82 3.92 o -4 3 1 10.06 8.99 1.90 o -3 3 1 128.99 130.26 3.43 o -2 3 1 4.11 4.14 0.45 o -1 3 1 623.90 650.70 11.60 o 0 3 1 136.87 157.41 1.56 o 1 3 1 59.14 55.50 0.68 o 2 3 1 222.18 258.24 3.63 o 3 3 1 100.32 103.40 2.10 o 4 3 1 0.34 0.06 0.53 o -4 4 1 19.28 19.59 1.31 o -3 4 1 4.21 4.50 1.37 o -2 4 1 0.15 0.48 0.72 o -1 4 1 0.86 0.38 0.21 o 0 4 1 1.47 2.91 0.56 o 1 4 1 234.74 252.97 2.09 o 2 4 1 41.67 42.73 1.64 o 3 4 1 3.13 3.70 0.87 o 4 4 1 11.43 10.91 1.05 o -3 5 1 23.32 22.08 1.49 o -2 5 1 42.24 41.96 1.68 o -1 5 1 11.38 11.39 0.84 o 0 5 1 9.12 9.81 0.65 o 1 5 1 12.87 10.43 0.68 o 2 5 1 9.69 9.53 1.12 o 3 5 1 0.01 0.71 0.63 o 4 5 1 19.74 18.86 1.33 o -3 6 1 4.66 4.45 1.32 o 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2 7.42 7.42 0.58 o 2 -6 2 0.37 0.64 0.95 o 3 -6 2 0.13 0.79 0.74 o -4 -5 2 8.17 8.80 1.73 o -3 -5 2 0.70 1.03 0.78 o -2 -5 2 11.16 11.07 0.68 o -1 -5 2 50.76 52.61 1.16 o 0 -5 2 9.81 8.02 0.61 o 1 -5 2 0.73 0.13 0.27 o 2 -5 2 119.91 110.81 2.20 o 3 -5 2 0.00 -0.10 0.85 o -4 -4 2 5.40 3.19 0.79 o -3 -4 2 54.68 55.59 1.61 o -2 -4 2 39.61 37.32 0.98 o -1 -4 2 30.76 34.45 0.93 o 0 -4 2 338.13 363.23 4.80 o 1 -4 2 103.36 103.72 3.00 o 2 -4 2 59.76 60.41 1.85 o 3 -4 2 3.82 3.19 1.23 o 4 -4 2 6.63 6.08 1.37 o -4 -3 2 3.35 3.50 1.13 o -3 -3 2 5.62 4.81 0.49 o -2 -3 2 7.36 7.93 0.52 o -1 -3 2 385.99 390.31 4.63 o 0 -3 2 0.03 0.01 0.26 o 1 -3 2 216.16 238.26 4.77 o 2 -3 2 8.29 10.75 1.62 o 3 -3 2 13.17 13.87 1.32 o 4 -3 2 164.42 172.14 4.50 o -4 -2 2 6.86 7.30 0.88 o -3 -2 2 33.66 34.37 0.88 o -2 -2 2 0.23 0.51 0.27 o -1 -2 2 0.24 0.28 0.15 o 0 -2 2 394.26 372.76 2.73 o 1 -2 2 158.24 173.08 1.16 o 2 -2 2 1.97 2.32 1.29 o 3 -2 2 3.13 3.20 1.10 o 4 -2 2 23.90 24.03 1.79 o -4 -1 2 2.49 2.61 0.87 o 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32.97 34.64 1.17 o -2 -3 3 0.18 0.18 0.36 o -1 -3 3 566.58 603.43 6.65 o 0 -3 3 1.32 1.77 0.75 o 1 -3 3 119.96 114.06 1.12 o 2 -3 3 106.97 99.35 2.48 o 3 -3 3 1.72 1.61 1.12 o 4 -3 3 45.19 44.16 2.46 o -4 -2 3 103.75 101.11 7.44 o -3 -2 3 34.78 33.24 1.19 o -2 -2 3 7.24 8.15 0.65 o -1 -2 3 417.95 399.58 6.33 o 1 -2 3 1.88 1.82 0.27 o 2 -2 3 0.13 0.20 0.81 o 3 -2 3 134.47 134.42 2.37 o 4 -2 3 109.42 113.07 5.96 o -3 -1 3 475.06 517.90 4.68 o -2 -1 3 501.78 555.78 18.02 o -1 -1 3 80.75 84.68 0.75 o 0 -1 3 17.84 18.13 0.41 o 1 -1 3 38.26 36.61 0.45 o 2 -1 3 197.54 200.15 2.04 o 3 -1 3 55.75 56.59 1.68 o 4 -1 3 18.43 18.33 1.53 o -4 0 3 22.42 18.69 1.96 o -3 0 3 3.15 3.83 0.79 o -2 0 3 351.89 370.66 3.54 o -1 0 3 1.52 1.06 0.22 o 0 0 3 525.95 531.00 4.16 o 1 0 3 589.75 596.20 4.82 o 2 0 3 29.04 26.11 0.55 o 3 0 3 103.52 106.65 1.64 o 4 0 3 6.95 7.90 1.51 o -4 1 3 0.39 0.76 1.42 o -3 1 3 2.96 2.73 0.64 o -2 1 3 30.47 31.92 1.14 o -1 1 3 145.87 134.91 2.50 o 1 1 3 96.47 92.34 1.38 o 2 1 3 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0.86 o 0 3 15 12.06 11.40 1.61 o 1 3 15 3.76 1.53 0.98 o 2 3 15 1.53 1.43 0.50 o 0 4 15 0.29 0.28 0.54 o 1 4 15 14.19 12.97 1.97 o 0 5 15 24.46 26.03 1.49 o 1 5 15 7.94 7.24 1.52 o 0 1 16 0.01 0.20 0.49 o 0 2 16 13.25 14.69 2.03 o 1 2 16 2.38 3.92 1.45 o 0 3 16 36.30 36.81 3.00 o