#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/24/2212430.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_2212430_Fobs loop_ _publ_author_name 'Zhu, Shou-Rong' 'Chen, Wan-Dong' 'Zhao, Hong-Jian' 'Shao, Min' 'Li, Ming-Xing' _publ_section_title ; 4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tripyridinium trinitrate ; _journal_coeditor_code AC2048 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1344 _journal_page_last o1346 _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 109.671 _cell_angle_gamma 90.000 _cell_length_a 9.8940 _cell_length_b 21.6366 _cell_length_c 9.9734 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file ac2048Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 382.46 _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 8 0 -12 48.55 40.91 13.33 o 7 1 -12 150.55 137.22 19.78 o 8 2 -12 8.25 15.61 10.20 o 7 3 -12 220.94 164.61 21.76 o 6 4 -12 32.61 36.33 12.70 o 8 4 -12 39.22 50.18 14.47 o 5 5 -12 73.94 79.43 15.93 o 7 5 -12 45.08 59.65 15.20 o 6 6 -12 21.46 1.04 8.74 o 5 7 -12 3.26 10.31 8.85 o 7 7 -12 88.96 100.57 19.05 o 4 8 -12 68.02 82.66 16.55 o 6 8 -12 19.58 8.22 9.16 o 5 9 -12 12.26 16.66 9.89 o 4 10 -12 55.45 42.06 13.53 o 5 1 -11 48.07 45.39 11.66 o 7 1 -11 370.26 351.49 18.48 o 9 1 -11 3.16 -4.02 5.22 o 6 2 -11 70.12 71.42 13.95 o 8 2 -11 29.14 15.54 6.88 o 10 2 -11 9.63 10.63 7.60 o 5 3 -11 17.14 9.37 7.70 o 7 3 -11 147.59 145.36 13.64 o 9 3 -11 2.14 -1.39 5.23 o 4 4 -11 480.67 422.85 26.45 o 6 4 -11 275.98 292.91 24.05 o 8 4 -11 28.26 25.21 7.58 o 5 5 -11 43.23 37.69 11.45 o 7 5 -11 48.48 51.95 13.22 o 9 5 -11 262.23 222.23 17.91 o 4 6 -11 1.01 1.87 6.87 o 6 6 -11 6.86 -0.62 6.66 o 8 6 -11 32.64 16.55 9.79 o 3 7 -11 10.41 7.70 8.33 o 5 7 -11 192.79 188.56 21.55 o 7 7 -11 100.25 111.81 19.05 o 9 7 -11 66.82 67.04 16.24 o 2 8 -11 23.10 11.03 8.74 o 4 8 -11 2.61 13.01 8.33 o 6 8 -11 59.82 72.04 15.62 o 8 8 -11 54.84 43.31 13.95 o 3 9 -11 10.80 12.80 8.85 o 5 9 -11 203.13 216.98 23.74 o 7 9 -11 201.81 190.43 24.05 o 2 10 -11 61.21 58.72 14.37 o 4 10 -11 373.45 350.84 27.49 o 6 10 -11 548.62 566.29 34.68 o 8 10 -11 19.33 25.40 13.43 o 3 11 -11 113.95 104.84 18.32 o 5 11 -11 176.81 147.12 21.45 o 7 11 -11 124.83 77.25 17.49 o 2 12 -11 43.47 47.05 13.95 o 4 12 -11 50.84 27.59 11.03 o 6 12 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26.13 o 1 7 -10 3.49 3.02 6.14 o 3 7 -10 70.45 57.15 12.49 o 5 7 -10 232.80 238.55 20.72 o 7 7 -10 486.56 500.24 30.93 o 9 7 -10 257.25 246.94 21.55 o 2 8 -10 9.73 15.82 7.70 o 4 8 -10 529.96 540.58 30.52 o 6 8 -10 80.91 66.00 14.05 o 8 8 -10 600.09 620.32 36.61 o 10 8 -10 162.14 143.54 21.81 o 1 9 -10 284.36 295.31 23.12 o 3 9 -10 178.07 176.06 19.89 o 5 9 -10 43.05 43.72 12.60 o 7 9 -10 13.23 18.11 9.89 o 9 9 -10 149.22 142.17 14.54 o 2 10 -10 83.24 66.84 13.85 o 4 10 -10 54.81 33.94 11.14 o 6 10 -10 121.30 122.96 19.36 o 8 10 -10 108.27 93.07 17.91 o 1 11 -10 48.54 36.85 11.56 o 3 11 -10 220.30 202.62 21.97 o 5 11 -10 235.16 236.78 24.16 o 7 11 -10 396.39 385.11 28.85 o 9 11 -10 200.44 179.29 24.57 o 2 12 -10 109.29 103.07 17.59 o 4 12 -10 30.81 23.11 10.10 o 6 12 -10 172.23 176.27 22.18 o 8 12 -10 384.72 378.85 29.99 o 3 13 -10 26.31 10.72 9.37 o 5 13 -10 32.91 19.05 9.99 o 7 13 -10 75.95 55.28 14.57 o 2 14 -10 14.42 22.17 10.51 o 4 14 -10 134.03 160.44 21.86 o 6 14 -10 33.17 23.74 10.83 o 8 14 -10 34.82 33.42 13.01 o 3 15 -10 43.07 62.15 15.09 o 5 15 -10 162.55 196.15 24.47 o 7 15 -10 5.98 17.70 11.03 o 2 16 -10 181.39 193.76 24.26 o 4 16 -10 32.83 17.18 11.03 o 6 16 -10 80.15 60.59 15.93 o 3 17 -10 294.63 294.47 29.05 o 5 17 -10 43.48 48.20 14.26 o 3 1 -9 888.14 890.58 37.88 o 5 1 -9 143.55 133.55 10.82 o 7 1 -9 133.63 118.68 11.52 o 9 1 -9 10.89 14.66 6.29 o 11 1 -9 13.17 11.77 7.24 o 2 2 -9 190.29 236.46 16.66 o 4 2 -9 68.73 49.33 6.92 o 6 2 -9 158.48 181.59 12.72 o 8 2 -9 54.40 54.25 9.04 o 10 2 -9 50.85 38.82 8.63 o 1 3 -9 291.73 317.09 19.37 o 3 3 -9 218.69 242.93 17.81 o 5 3 -9 119.76 112.58 11.45 o 7 3 -9 26.76 41.06 7.90 o 9 3 -9 188.78 194.06 15.38 o 11 3 -9 19.20 29.21 8.49 o 2 4 -9 467.93 496.31 24.79 o 4 4 -9 386.90 379.93 23.02 o 6 4 -9 212.44 232.46 21.81 o 8 4 -9 2.11 0.23 4.19 o 10 4 -9 24.97 28.36 7.67 o 1 5 -9 20.63 31.85 8.74 o 3 5 -9 32.74 36.96 9.37 o 5 5 -9 137.17 131.81 20.56 o 7 5 -9 115.51 97.12 10.74 o 9 5 -9 90.61 95.24 11.78 o 11 5 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69.23 14.16 o 6 12 -9 643.27 615.22 34.58 o 8 12 -9 158.48 158.88 22.59 o 10 12 -9 4.13 15.19 7.03 o 1 13 -9 183.00 181.89 20.82 o 3 13 -9 149.68 184.18 21.03 o 5 13 -9 189.73 198.97 21.87 o 7 13 -9 50.35 27.28 10.31 o 9 13 -9 5.58 10.63 7.18 o 2 14 -9 273.70 282.60 23.64 o 4 14 -9 131.55 111.71 18.01 o 6 14 -9 2.12 -1.56 6.87 o 8 14 -9 80.34 99.73 19.36 o 3 15 -9 50.16 50.80 12.80 o 5 15 -9 31.83 32.27 11.24 o 7 15 -9 120.31 142.01 21.34 o 2 16 -9 34.80 53.20 14.16 o 4 16 -9 8.50 5.20 7.81 o 6 16 -9 65.21 51.74 15.10 o 8 16 -9 58.19 25.61 13.12 o 3 17 -9 36.10 42.27 12.70 o 5 17 -9 52.46 64.96 14.99 o 7 17 -9 153.21 129.52 21.55 o 4 18 -9 95.14 86.83 17.59 o 6 18 -9 183.25 179.91 24.26 o 3 19 -9 5.39 -0.21 7.91 o 5 19 -9 19.43 21.13 11.56 o 4 20 -9 94.76 74.02 17.49 o 2 0 -8 624.09 684.21 25.63 o 4 0 -8 500.34 536.27 24.48 o 6 0 -8 59.40 54.66 10.83 o 8 0 -8 7.75 -5.41 5.41 o 10 0 -8 116.60 94.32 16.66 o 12 0 -8 94.02 98.28 19.36 o 1 1 -8 69.18 55.18 8.85 o 3 1 -8 331.66 358.04 13.36 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