#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:37:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181076 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/56/2215688.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_2215688_Fobs loop_ _publ_author_name 'Gholivand, Khodayar' 'Zare, Karim' 'Afshar, Farzaneh' 'Shariatinia, Zahra' 'Khavasi, Hamid Reza' _publ_section_title ; 4-Carbamoylpyridinium dihydrogen phosphate ; _journal_coeditor_code WN2188 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4027 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.940 _cell_angle_gamma 90.000 _cell_length_a 4.7748 _cell_length_b 23.6287 _cell_length_c 8.3397 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.7593 _cod_data_source_file wn2188Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KH171-2 GHOLIVAND-AFSHAR' _shelx_refln_list_code 4 _shelx_f_calc_maximum 56.70 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, 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 0 0 -10 290.18 258.00 2.13 o 2 0 -10 95.70 89.66 1.85 o 1 1 -10 146.14 147.76 2.15 o 3 1 -10 175.01 162.47 1.57 o 0 2 -10 59.29 65.80 1.88 o 2 2 -10 122.96 123.50 1.38 o 1 3 -10 44.99 39.67 4.39 o 3 3 -10 63.93 59.76 1.57 o 0 4 -10 28.35 25.79 1.98 o 2 4 -10 18.56 20.22 1.82 o 1 5 -10 8.09 7.44 1.42 o 3 5 -10 69.75 74.55 1.31 o 0 6 -10 31.94 31.45 1.83 o 2 6 -10 52.96 59.50 2.74 o 1 7 -10 46.98 42.09 1.05 o 3 7 -10 28.42 30.75 1.59 o 0 8 -10 73.16 72.26 2.01 o 2 8 -10 114.63 108.66 2.70 o 1 9 -10 53.75 57.56 1.13 o 3 9 -10 166.96 166.21 3.98 o 0 10 -10 70.70 62.00 2.01 o 2 10 -10 13.41 10.36 0.84 o 1 11 -10 113.84 105.76 3.19 o 2 12 -10 80.15 87.74 2.06 o 1 1 -9 57.16 55.79 2.15 o 3 1 -9 17.04 19.71 0.90 o 0 2 -9 178.32 168.46 3.52 o 2 2 -9 151.22 157.74 7.98 o 4 2 -9 100.66 95.70 1.93 o 1 3 -9 40.29 37.93 1.71 o 3 3 -9 142.27 139.40 3.95 o 0 4 -9 211.99 201.53 9.47 o 2 4 -9 303.95 274.11 1.48 o 4 4 -9 57.68 47.21 2.79 o 1 5 -9 97.69 100.34 1.42 o 3 5 -9 365.08 375.34 5.32 o 0 6 -9 106.88 97.36 1.23 o 2 6 -9 168.09 173.33 5.70 o 4 6 -9 185.71 197.24 4.03 o 1 7 -9 214.94 197.72 8.75 o 3 7 -9 152.60 138.15 2.67 o 0 8 -9 57.61 60.09 1.84 o 2 8 -9 25.85 27.10 1.87 o 4 8 -9 89.98 100.80 1.05 o 1 9 -9 19.14 19.37 0.74 o 3 9 -9 14.29 18.14 2.39 o 0 10 -9 51.00 49.50 4.33 o 2 10 -9 7.96 8.35 1.69 o 4 10 -9 39.64 40.60 1.85 o 1 11 -9 40.78 41.35 1.43 o 3 11 -9 22.70 27.45 1.38 o 0 12 -9 148.68 141.47 1.34 o 2 12 -9 92.48 91.26 2.79 o 1 13 -9 113.90 115.88 1.78 o 3 13 -9 197.65 197.74 8.67 o 0 14 -9 124.54 140.35 5.27 o 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5.32 o 4 10 -8 286.26 288.74 1.79 o 1 11 -8 384.66 384.41 6.92 o 3 11 -8 228.51 230.18 4.98 o 0 12 -8 40.15 46.60 3.46 o 2 12 -8 260.29 256.08 5.00 o 4 12 -8 48.06 51.72 1.68 o -1 13 -8 3.55 2.48 1.55 o 1 13 -8 23.67 24.30 0.82 o 3 13 -8 132.76 134.29 2.01 o 0 14 -8 2.64 1.73 0.88 o 2 14 -8 37.26 39.20 0.95 o 4 14 -8 113.33 113.38 1.73 o -1 15 -8 37.95 39.18 1.26 o 1 15 -8 31.30 31.58 2.42 o 3 15 -8 3.12 5.31 2.46 o 0 16 -8 263.75 259.95 5.06 o 2 16 -8 32.14 33.22 2.36 o -1 17 -8 49.57 48.02 1.38 o 1 17 -8 58.09 60.96 1.44 o 3 17 -8 119.57 127.64 2.25 o 0 18 -8 110.42 109.91 1.60 o 2 18 -8 99.91 89.04 1.80 o 1 19 -8 119.95 122.83 2.58 o 3 19 -8 105.15 103.70 1.18 o 0 20 -8 127.47 122.98 1.38 o 2 20 -8 136.74 130.65 5.02 o 1 21 -8 21.58 19.42 1.20 o 1 1 -7 269.82 255.14 4.31 o 3 1 -7 114.61 126.23 1.53 o 5 1 -7 69.58 69.18 1.56 o 0 2 -7 276.52 263.46 5.30 o 2 2 -7 167.02 175.07 2.27 o 4 2 -7 234.28 216.58 4.23 o 1 3 -7 126.65 121.64 3.33 o 3 3 -7 312.58 313.98 4.84 o 5 3 -7 70.89 87.68 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373.47 372.21 2.77 o 4 2 -4 621.24 633.56 2.48 o 6 2 -4 68.08 68.86 1.09 o -1 3 -4 24.10 21.67 1.96 o 1 3 -4 363.53 370.27 13.01 o 3 3 -4 411.02 391.08 9.62 o 5 3 -4 123.06 138.09 2.12 o 0 4 -4 631.63 657.12 13.27 o 2 4 -4 899.08 929.98 30.56 o 4 4 -4 237.50 245.91 1.78 o 6 4 -4 55.50 69.88 1.21 o -1 5 -4 549.52 564.69 5.27 o 1 5 -4 1053.09 1073.69 20.49 o 3 5 -4 8.41 11.39 2.72 o 5 5 -4 47.53 45.96 1.13 o 2 6 -4 283.60 230.74 6.06 o 4 6 -4 337.98 311.88 3.13 o 6 6 -4 2.52 2.80 1.05 o -1 7 -4 725.79 716.16 9.75 o 1 7 -4 976.29 938.77 17.33 o 3 7 -4 916.15 921.48 19.09 o 5 7 -4 77.46 72.28 1.11 o 0 8 -4 2025.16 2074.85 46.87 o 2 8 -4 508.09 481.30 8.32 o 4 8 -4 142.42 151.57 3.41 o 6 8 -4 17.95 28.25 1.18 o -1 9 -4 923.01 951.99 23.69 o 1 9 -4 1409.82 1348.63 19.49 o 3 9 -4 411.17 406.32 6.70 o 5 9 -4 263.16 260.79 4.09 o -2 10 -4 772.20 770.69 3.23 o 0 10 -4 801.66 740.92 11.30 o 2 10 -4 1012.60 986.20 19.18 o 4 10 -4 763.28 785.53 17.51 o -1 11 -4 796.48 791.02 11.78 o 1 11 -4 1402.62 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