#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:54:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181116 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/96/2219630.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_2219630_Fobs loop_ _publ_author_name 'Zhuang, Yu-Guo' 'Jiang, Hua-Jiang' 'Hong, Zhi' 'Qiu, Fang-Li' _publ_section_title ; N-Phenylpyridine-2-carbamide ; _journal_coeditor_code IM2083 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1904 _journal_volume 64 _journal_year 2008 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.752 _cell_angle_gamma 90.000 _cell_length_a 5.7469 _cell_length_b 6.2382 _cell_length_c 14.0158 _exptl_crystal_F_000 208.00 _reflns_d_resolution_high 0.7655 _cod_data_source_file im2083Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xxx in P n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 70.95 _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' 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 0 104.79 105.15 1.08 o 4 0 0 49.39 44.38 0.79 o 6 0 0 25.03 25.16 0.94 o 0 1 0 7.63 8.86 0.22 o 1 1 0 386.82 389.76 2.12 o 2 1 0 160.03 164.33 0.99 o 3 1 0 17.01 19.05 0.26 o 4 1 0 68.96 69.46 0.61 o 5 1 0 120.03 121.82 1.14 o 6 1 0 4.72 4.99 0.37 o 7 1 0 2.09 2.02 0.37 o 0 2 0 337.38 322.54 3.81 o 1 2 0 438.70 431.78 2.58 o 2 2 0 124.44 137.87 1.21 o 3 2 0 208.72 226.58 1.53 o 4 2 0 24.55 24.19 0.33 o 5 2 0 3.02 2.70 0.24 o 6 2 0 18.08 18.63 0.86 o 7 2 0 0.51 0.39 0.49 o 0 3 0 97.16 98.95 1.35 o 1 3 0 5.79 6.17 0.18 o 2 3 0 145.99 151.05 1.14 o 3 3 0 1.76 1.81 0.16 o 4 3 0 27.91 27.58 0.73 o 5 3 0 13.29 12.11 0.62 o 6 3 0 4.76 5.73 0.58 o 0 4 0 64.30 66.48 0.93 o 1 4 0 157.85 159.60 1.21 o 2 4 0 69.68 68.06 0.82 o 3 4 0 1.25 1.10 0.19 o 4 4 0 20.25 18.29 0.69 o 5 4 0 2.54 3.08 0.48 o 6 4 0 3.32 4.21 0.56 o 0 5 0 54.93 52.06 1.12 o 1 5 0 0.77 0.88 0.21 o 2 5 0 59.10 55.91 0.91 o 3 5 0 38.63 36.59 1.22 o 4 5 0 4.38 4.96 0.53 o 5 5 0 2.07 1.63 0.77 o 0 6 0 98.84 98.64 2.68 o 1 6 0 31.56 32.38 0.84 o 2 6 0 1.92 1.41 0.26 o 3 6 0 7.48 8.83 0.94 o 4 6 0 4.64 5.75 0.92 o 5 6 0 2.76 1.69 0.75 o 0 7 0 4.60 4.10 0.78 o 1 7 0 2.87 4.27 1.16 o 2 7 0 3.52 4.47 0.59 o 3 7 0 0.62 1.05 0.64 o 0 8 0 0.24 0.89 0.67 o 1 8 0 1.46 1.68 0.53 o -7 0 1 0.10 0.09 0.53 o -5 0 1 134.14 139.27 2.19 o -3 0 1 18.59 19.41 0.42 o -1 0 1 4064.94 4135.94 45.39 o 1 0 1 873.47 860.52 10.58 o 3 0 1 391.34 392.74 2.94 o 5 0 1 145.77 148.62 1.59 o 7 0 1 0.71 0.96 0.52 o -7 1 1 2.16 2.34 0.44 o -6 1 1 38.32 38.43 0.85 o -5 1 1 45.13 44.19 0.72 o -4 1 1 32.24 31.85 0.37 o -3 1 1 30.24 33.99 0.33 o -2 1 1 533.61 544.04 2.36 o -1 1 1 22.50 23.40 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0.23 o -2 4 1 17.69 18.92 0.42 o -1 4 1 6.73 8.61 0.28 o 0 4 1 14.16 15.13 0.30 o 1 4 1 157.68 156.22 1.64 o 2 4 1 14.77 13.79 0.35 o 3 4 1 31.44 31.66 0.66 o 4 4 1 10.66 9.53 0.84 o 5 4 1 4.29 4.00 0.52 o 6 4 1 0.87 0.83 0.72 o -5 5 1 4.84 5.99 0.61 o -4 5 1 20.32 20.67 1.55 o -3 5 1 30.92 32.18 0.73 o -2 5 1 39.64 39.57 0.75 o -1 5 1 15.53 16.18 0.47 o 0 5 1 23.79 24.48 0.47 o 1 5 1 61.52 61.88 0.79 o 2 5 1 67.34 67.65 1.00 o 3 5 1 6.17 6.86 0.38 o 4 5 1 2.39 1.68 0.40 o 5 5 1 9.96 11.13 0.97 o -5 6 1 1.87 1.90 0.78 o -4 6 1 17.34 19.25 1.39 o -3 6 1 14.38 14.22 0.83 o -2 6 1 8.73 8.16 0.42 o -1 6 1 45.69 44.86 1.55 o 0 6 1 16.57 16.60 2.67 o 1 6 1 38.91 41.71 0.94 o 2 6 1 0.80 0.44 0.26 o 3 6 1 4.34 4.99 0.80 o 4 6 1 25.96 25.88 1.60 o 5 6 1 5.68 7.34 1.08 o -3 7 1 1.52 1.62 0.68 o -2 7 1 1.22 1.81 0.67 o -1 7 1 4.82 4.44 0.56 o 0 7 1 7.58 8.10 0.66 o 1 7 1 11.07 12.81 0.80 o 2 7 1 0.78 0.68 0.48 o 3 7 1 0.50 1.79 0.61 o -1 8 1 1.50 2.57 0.94 o 0 8 1 1.23 1.64 0.51 o 1 8 1 0.82 1.60 0.51 o -6 0 2 16.32 16.33 1.04 o -4 0 2 29.42 28.40 0.55 o -2 0 2 420.32 423.10 3.04 o 0 0 2 861.05 830.01 6.24 o 2 0 2 24.13 24.86 0.39 o 4 0 2 36.39 35.35 0.62 o 6 0 2 37.37 37.38 0.94 o -7 1 2 1.45 1.86 0.31 o -6 1 2 12.59 12.33 0.46 o -5 1 2 10.04 9.94 0.42 o -4 1 2 131.98 131.87 1.21 o -3 1 2 272.92 298.39 1.55 o -2 1 2 30.87 31.74 0.25 o -1 1 2 185.52 181.11 1.61 o 0 1 2 1146.65 1150.13 7.41 o 1 1 2 2919.62 2885.37 15.60 o 2 1 2 362.19 368.80 2.04 o 3 1 2 100.69 105.34 0.77 o 4 1 2 3.73 3.58 0.17 o 5 1 2 7.49 7.86 0.24 o 6 1 2 33.55 34.51 0.72 o 7 1 2 1.73 2.10 0.46 o -7 2 2 3.45 3.71 0.59 o -6 2 2 3.70 4.32 0.60 o -5 2 2 28.08 27.88 0.71 o -4 2 2 12.98 11.53 0.51 o -3 2 2 86.81 91.84 0.72 o -2 2 2 59.23 65.77 0.46 o -1 2 2 111.23 116.93 0.77 o 0 2 2 28.26 28.34 0.37 o 1 2 2 33.04 34.75 0.42 o 2 2 2 119.92 120.09 0.93 o 3 2 2 4.43 5.38 0.17 o 4 2 2 6.03 6.25 0.21 o 5 2 2 10.00 9.26 0.36 o 6 2 2 17.17 16.91 0.86 o 7 2 2 4.41 4.50 0.90 o -6 3 2 5.70 7.67 0.99 o -5 3 2 7.00 6.35 0.61 o -4 3 2 4.08 3.73 0.29 o -3 3 2 12.35 13.01 0.32 o -2 3 2 72.47 76.79 0.67 o -1 3 2 12.31 12.50 0.24 o 0 3 2 465.98 493.13 2.89 o 1 3 2 11.06 10.32 0.24 o 2 3 2 3.78 3.94 0.18 o 3 3 2 32.83 31.60 0.47 o 4 3 2 32.43 29.18 0.64 o 5 3 2 8.22 8.18 0.71 o 6 3 2 3.39 4.08 1.09 o -6 4 2 0.18 -0.11 0.33 o -5 4 2 2.49 2.36 0.42 o -4 4 2 14.83 15.20 0.73 o -3 4 2 0.48 0.18 0.16 o -2 4 2 22.99 23.64 0.64 o -1 4 2 17.01 17.31 0.33 o 0 4 2 43.30 44.10 0.70 o 1 4 2 34.52 34.23 0.47 o 2 4 2 59.16 55.82 0.72 o 3 4 2 53.00 52.30 1.18 o 4 4 2 9.40 6.94 0.38 o 5 4 2 6.93 6.85 0.74 o 6 4 2 0.14 0.09 0.32 o -5 5 2 6.30 5.58 0.61 o -4 5 2 41.88 41.17 1.06 o -3 5 2 32.48 32.26 0.74 o -2 5 2 37.92 38.48 0.84 o -1 5 2 12.21 11.95 0.42 o 0 5 2 37.10 35.74 0.57 o 1 5 2 52.63 49.92 0.95 o 2 5 2 102.69 98.55 1.26 o 3 5 2 2.99 3.61 0.31 o 4 5 2 0.38 0.99 0.71 o 5 5 2 4.54 5.03 0.59 o -5 6 2 0.79 1.28 0.87 o -4 6 2 2.05 3.02 0.75 o -3 6 2 2.09 1.96 0.44 o -2 6 2 17.60 18.59 0.68 o -1 6 2 79.18 81.31 1.18 o 0 6 2 34.24 32.76 0.83 o 1 6 2 0.40 0.57 0.57 o 2 6 2 2.52 1.44 0.32 o 3 6 2 6.67 7.07 0.64 o 4 6 2 1.54 0.58 0.54 o -3 7 2 3.41 3.36 0.60 o -2 7 2 3.04 2.87 0.78 o -1 7 2 3.38 3.81 0.53 o 0 7 2 1.27 2.24 0.47 o 1 7 2 6.67 6.74 0.65 o 2 7 2 2.23 3.20 0.53 o 3 7 2 5.88 6.45 1.00 o -1 8 2 1.17 0.68 0.76 o 0 8 2 0.26 -0.16 0.45 o 1 8 2 1.38 1.64 0.56 o -7 0 3 1.47 0.93 0.36 o -5 0 3 206.33 205.38 2.38 o -3 0 3 113.21 122.66 1.04 o -1 0 3 63.51 57.05 0.63 o 1 0 3 2688.46 2608.43 17.47 o 3 0 3 188.41 187.61 1.66 o 5 0 3 88.03 90.06 1.44 o 7 0 3 1.41 1.80 0.58 o -7 1 3 0.34 0.45 0.31 o -6 1 3 7.10 7.49 0.44 o -5 1 3 51.94 52.66 0.83 o -4 1 3 64.93 58.65 0.59 o -3 1 3 136.44 147.95 0.83 o -2 1 3 236.12 250.12 1.35 o -1 1 3 45.59 43.96 0.35 o 0 1 3 5034.00 5101.52 25.19 o 1 1 3 2949.84 2921.43 14.52 o 2 1 3 114.56 105.73 0.73 o 3 1 3 87.03 88.79 0.66 o 4 1 3 2.03 2.03 0.13 o 5 1 3 24.77 25.21 0.40 o 6 1 3 4.29 5.57 0.38 o 7 1 3 2.08 1.87 0.60 o -7 2 3 0.75 0.61 0.38 o -6 2 3 5.33 5.65 0.40 o -5 2 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