#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:25:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181042 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/22/2212211.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_2212211_Fobs loop_ _publ_author_name 'Li, Ping' 'Tang, Xiao-Yong' 'Zeng, Rong-Hua' 'Yue, Shan-Tang' _publ_section_title ; 1,10-Phenanthrolinium 2,4,5-tricarboxybenzoate ; _journal_coeditor_code HG2145 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o448 _journal_page_last o449 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 69.963 _cell_angle_beta 83.866 _cell_angle_gamma 69.171 _cell_length_a 9.4309 _cell_length_b 9.6032 _cell_length_c 11.7098 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8346 _cod_data_source_file hg2145Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sss in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.70 _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' 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 2.59 1.57 0.07 o 2 0 0 16.74 9.91 0.23 o 3 0 0 11.26 13.56 0.31 o 4 0 0 1358.39 1368.77 14.07 o 5 0 0 14.33 11.94 0.40 o 6 0 0 826.30 864.44 9.15 o 7 0 0 56.98 60.19 2.61 o 8 0 0 11.68 13.19 0.49 o 9 0 0 2.58 2.32 0.30 o 10 0 0 21.24 22.28 0.89 o -10 1 0 0.08 -0.15 0.26 o -9 1 0 240.99 243.50 3.59 o -8 1 0 254.90 269.58 3.80 o -7 1 0 413.44 423.75 4.82 o -6 1 0 67.48 57.21 0.96 o -5 1 0 42.19 48.61 0.82 o -4 1 0 802.06 812.59 8.50 o -3 1 0 1399.07 1410.39 20.68 o -2 1 0 304.21 274.41 4.20 o -1 1 0 579.38 609.96 8.98 o 0 1 0 0.91 0.38 0.13 o 1 1 0 355.32 314.91 3.29 o 2 1 0 3903.11 3672.27 37.81 o 3 1 0 818.80 837.89 9.90 o 4 1 0 1984.65 2059.12 21.03 o 5 1 0 224.20 238.15 2.74 o 6 1 0 526.15 542.14 5.88 o 7 1 0 0.02 -0.12 0.15 o 8 1 0 22.56 20.85 0.60 o 9 1 0 1.29 1.26 0.25 o 10 1 0 11.59 10.97 0.60 o -9 2 0 20.47 22.91 0.83 o -8 2 0 26.01 26.31 0.82 o -7 2 0 92.41 92.34 1.65 o -6 2 0 2.03 1.61 0.24 o -5 2 0 232.12 211.70 5.16 o -4 2 0 15.95 18.60 0.63 o -3 2 0 132.27 124.34 2.17 o -2 2 0 51.14 62.19 1.18 o -1 2 0 152.02 128.82 2.08 o 0 2 0 578.96 589.70 7.15 o 1 2 0 389.14 382.33 5.73 o 2 2 0 425.84 454.01 4.75 o 3 2 0 372.14 332.44 3.57 o 4 2 0 2061.30 2227.40 22.76 o 5 2 0 22.26 30.46 0.59 o 6 2 0 22.98 15.34 0.44 o 7 2 0 54.40 52.22 0.93 o 8 2 0 17.38 17.26 0.62 o 9 2 0 14.45 12.33 0.51 o 10 2 0 2.49 2.75 0.63 o 11 2 0 6.32 5.72 0.66 o -9 3 0 9.79 10.86 0.63 o -8 3 0 47.82 47.70 1.18 o -7 3 0 14.18 12.69 0.94 o -6 3 0 25.22 26.97 0.76 o -5 3 0 313.84 310.29 5.14 o -4 3 0 10.50 15.57 0.62 o -3 3 0 320.66 368.64 5.79 o -2 3 0 311.27 285.07 8.38 o -1 3 0 440.60 430.16 5.33 o 0 3 0 152.60 167.10 2.18 o 1 3 0 238.18 222.67 2.85 o 2 3 0 12.22 10.70 0.39 o 3 3 0 804.03 788.01 8.19 o 4 3 0 247.09 241.27 3.33 o 5 3 0 77.81 77.42 1.11 o 6 3 0 37.98 36.55 0.70 o 7 3 0 46.36 42.84 0.83 o 8 3 0 7.68 8.23 0.40 o 9 3 0 37.58 30.02 0.77 o 10 3 0 26.07 25.23 1.12 o 11 3 0 3.37 3.30 0.55 o -8 4 0 12.51 14.24 0.74 o -7 4 0 1.21 1.64 0.40 o -6 4 0 19.72 20.76 0.85 o -5 4 0 4.60 4.54 0.51 o -4 4 0 4.49 3.08 0.49 o -3 4 0 50.98 45.28 0.88 o -2 4 0 128.60 130.93 2.33 o -1 4 0 35.58 27.69 0.59 o 0 4 0 259.80 250.40 3.24 o 1 4 0 152.70 177.21 2.37 o 2 4 0 248.29 240.61 3.14 o 3 4 0 106.68 104.64 1.95 o 4 4 0 29.11 27.11 0.55 o 5 4 0 6.88 6.35 0.29 o 6 4 0 225.18 210.15 2.55 o 7 4 0 1.95 2.11 0.24 o 8 4 0 958.07 939.27 10.08 o 9 4 0 0.03 0.55 0.22 o 10 4 0 0.67 0.41 0.32 o 11 4 0 9.65 10.18 0.82 o -6 5 0 0.00 -0.08 0.25 o -5 5 0 0.02 -0.04 0.21 o -4 5 0 25.98 28.91 1.63 o -3 5 0 179.25 197.12 5.05 o -2 5 0 148.46 172.61 2.45 o -1 5 0 169.23 183.80 3.15 o 0 5 0 225.80 228.83 3.06 o 1 5 0 341.75 344.82 4.43 o 2 5 0 631.79 664.98 8.24 o 3 5 0 646.23 710.93 8.80 o 4 5 0 305.93 355.54 5.71 o 5 5 0 224.85 206.86 2.50 o 6 5 0 0.73 0.38 0.21 o 7 5 0 178.17 192.38 2.45 o 8 5 0 8.79 12.77 0.51 o 9 5 0 23.15 20.69 0.65 o 10 5 0 79.98 73.77 2.07 o 11 5 0 13.65 19.85 1.10 o -6 6 0 42.73 54.72 2.43 o -5 6 0 7.00 6.42 0.87 o -4 6 0 6.31 7.52 0.87 o -3 6 0 7.23 7.75 0.84 o -2 6 0 1.84 1.90 0.49 o -1 6 0 5.51 5.74 0.70 o 0 6 0 0.97 1.36 0.30 o 1 6 0 11.29 15.70 0.47 o 2 6 0 173.72 179.09 2.52 o 3 6 0 65.97 73.04 1.26 o 4 6 0 62.97 61.68 1.15 o 5 6 0 18.07 18.27 2.69 o 6 6 0 13.76 14.07 0.72 o 7 6 0 0.23 0.22 0.19 o 8 6 0 19.76 22.58 0.65 o 9 6 0 11.93 13.91 0.55 o 10 6 0 5.76 8.28 0.69 o -5 7 0 4.65 4.10 0.84 o -4 7 0 6.31 8.28 0.99 o -3 7 0 7.21 7.86 0.95 o -2 7 0 15.45 14.09 1.14 o -1 7 0 0.66 0.68 0.42 o 0 7 0 24.50 25.90 1.37 o 1 7 0 70.95 79.63 2.62 o 2 7 0 87.71 86.31 1.88 o 3 7 0 233.25 217.61 3.84 o 4 7 0 82.70 75.66 1.36 o 5 7 0 378.28 376.18 5.04 o 6 7 0 971.34 977.84 14.97 o 7 7 0 139.66 138.48 2.27 o 8 7 0 74.76 68.76 2.04 o 9 7 0 46.51 52.39 1.09 o 10 7 0 0.00 -0.24 0.28 o -4 8 0 58.47 65.13 2.81 o -3 8 0 224.25 234.49 6.46 o -2 8 0 118.25 115.71 3.80 o -1 8 0 84.45 93.53 3.23 o 0 8 0 0.63 0.65 0.42 o 1 8 0 54.32 57.38 2.28 o 2 8 0 107.55 107.50 3.34 o 3 8 0 132.88 129.39 2.63 o 4 8 0 201.51 202.81 4.40 o 5 8 0 127.13 120.60 2.56 o 6 8 0 48.04 43.71 1.37 o 7 8 0 125.31 129.44 2.79 o 8 8 0 76.63 77.38 2.03 o 9 8 0 77.17 90.77 3.02 o -2 9 0 95.40 88.55 3.38 o -1 9 0 33.23 36.11 1.97 o 0 9 0 42.28 42.34 2.09 o 1 9 0 8.33 8.05 0.95 o 2 9 0 3.50 5.16 0.80 o 3 9 0 52.85 47.73 2.09 o 4 9 0 2.53 1.33 0.53 o 5 9 0 22.20 20.16 0.97 o 6 9 0 71.58 74.68 1.95 o 7 9 0 0.68 0.09 0.35 o 8 9 0 10.60 13.71 1.12 o 9 9 0 0.84 0.11 0.53 o 0 10 0 19.05 18.80 1.48 o 1 10 0 17.51 17.85 1.41 o 2 10 0 6.84 7.78 0.99 o 3 10 0 11.56 10.06 1.06 o 4 10 0 28.06 26.51 1.63 o 5 10 0 4.36 2.47 0.65 o 6 10 0 8.53 9.80 1.03 o 7 10 0 1.35 1.36 0.44 o -6 -10 1 0.03 0.27 0.46 o -5 -10 1 235.28 226.93 6.23 o -4 -10 1 3.28 2.01 0.65 o -3 -10 1 20.87 17.62 1.33 o -2 -10 1 2.13 1.48 0.61 o -1 -10 1 23.46 26.28 1.71 o -8 -9 1 0.11 1.61 0.44 o -7 -9 1 26.86 26.81 2.24 o -6 -9 1 0.83 1.12 0.59 o -5 -9 1 13.02 11.87 0.76 o -4 -9 1 4.09 3.15 0.68 o -3 -9 1 105.94 106.93 3.53 o -2 -9 1 18.90 17.51 1.33 o -1 -9 1 141.04 148.55 4.56 o 0 -9 1 35.45 39.95 2.05 o 1 -9 1 100.26 109.40 3.84 o 2 -9 1 9.95 13.40 1.33 o -9 -8 1 0.20 1.06 0.40 o -8 -8 1 20.72 20.78 1.00 o -7 -8 1 179.90 186.01 3.70 o -6 -8 1 2.93 3.45 0.50 o -5 -8 1 11.16 10.79 1.73 o -4 -8 1 20.28 22.57 0.95 o -3 -8 1 15.95 15.98 0.81 o -2 -8 1 68.90 61.33 2.39 o -1 -8 1 11.97 10.86 1.03 o 0 -8 1 0.64 0.53 0.42 o 1 -8 1 124.53 119.01 3.84 o 2 -8 1 272.28 288.07 7.52 o 3 -8 1 74.43 77.01 3.04 o -10 -7 1 144.25 163.50 2.82 o -9 -7 1 1.71 1.16 0.31 o -8 -7 1 0.03 -0.36 0.25 o -7 -7 1 16.97 15.26 0.80 o -6 -7 1 991.12 1003.38 15.43 o -5 -7 1 510.04 515.50 8.32 o -4 -7 1 7.63 8.90 0.59 o -3 -7 1 1.57 0.67 0.32 o -2 -7 1 25.48 23.14 2.09 o -1 -7 1 125.72 121.10 2.96 o 0 -7 1 43.98 39.57 1.78 o 1 -7 1 21.82 22.78 1.37 o 2 -7 1 100.16 113.20 3.57 o 3 -7 1 19.67 19.78 1.37 o 4 -7 1 0.37 0.68 0.49 o 5 -7 1 0.78 1.41 0.61 o -10 -6 1 38.77 36.27 0.96 o -9 -6 1 21.94 21.00 0.66 o -8 -6 1 63.13 62.29 1.17 o -7 -6 1 17.65 16.67 0.55 o -6 -6 1 1255.71 1266.54 19.15 o -5 -6 1 264.77 269.36 3.74 o -4 -6 1 55.41 55.04 1.07 o -3 -6 1 56.86 55.55 1.38 o -2 -6 1 214.57 221.32 3.85 o -1 -6 1 57.08 56.47 1.38 o 0 -6 1 4.42 5.57 0.45 o 1 -6 1 134.15 137.01 3.84 o 2 -6 1 1.24 1.52 0.49 o 3 -6 1 143.07 152.16 4.33 o 4 -6 1 15.30 17.96 1.22 o 5 -6 1 8.90 9.30 0.99 o 6 -6 1 3.78 6.34 0.91 o -10 -5 1 6.09 6.99 0.46 o -9 -5 1 0.08 0.36 0.23 o -8 -5 1 304.22 298.71 3.65 o -7 -5 1 1043.09 1012.00 10.78 o -6 -5 1 169.78 166.55 2.16 o -5 -5 1 74.25 68.72 1.27 o -4 -5 1 244.61 237.53 3.26 o -3 -5 1 15.40 12.39 0.42 o -2 -5 1 310.52 322.87 4.21 o -1 -5 1 818.10 911.93 11.18 o 0 -5 1 178.05 191.10 2.63 o 1 -5 1 80.39 84.65 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87.86 1.44 o -7 1 1 97.75 101.62 1.59 o -6 1 1 52.58 53.48 0.93 o -5 1 1 277.50 279.71 3.20 o -4 1 1 10.21 13.47 0.41 o -3 1 1 2121.79 2107.20 24.64 o -2 1 1 582.80 549.51 5.73 o -1 1 1 83.04 106.33 1.40 o 0 1 1 4300.14 3707.76 79.56 o 1 1 1 506.86 461.54 10.84 o 2 1 1 1342.40 1363.09 14.03 o 3 1 1 137.41 109.45 1.29 o 4 1 1 958.54 908.06 9.41 o 5 1 1 521.62 547.43 5.85 o 6 1 1 225.55 228.64 2.69 o 7 1 1 67.43 74.79 1.17 o 8 1 1 29.36 30.58 0.83 o 9 1 1 17.64 16.48 0.58 o 10 1 1 15.71 12.98 0.82 o -9 2 1 38.57 36.53 1.04 o -8 2 1 10.23 9.26 0.53 o -7 2 1 31.95 35.60 1.43 o -6 2 1 2.12 2.20 0.28 o -5 2 1 47.21 46.42 1.16 o -4 2 1 29.18 28.26 0.76 o -3 2 1 194.04 219.91 2.91 o -2 2 1 1914.89 1790.34 38.52 o -1 2 1 3471.91 3278.51 48.49 o 0 2 1 2167.23 1971.74 29.25 o 1 2 1 1739.47 1509.43 18.37 o 2 2 1 19.44 25.43 0.38 o 3 2 1 2326.44 2296.60 23.61 o 4 2 1 20.56 10.06 0.28 o 5 2 1 147.49 158.32 1.91 o 6 2 1 7.02 8.47 0.38 o 7 2 1 1.90 1.40 0.23 o 8 2 1 36.49 36.56 0.79 o 9 2 1 16.82 15.87 0.60 o 10 2 1 0.40 -0.11 0.29 o 11 2 1 6.30 6.47 0.70 o -9 3 1 6.16 6.96 0.53 o -8 3 1 22.86 22.05 0.80 o -7 3 1 53.31 58.70 1.28 o -6 3 1 0.00 -0.02 0.17 o -5 3 1 25.08 23.09 1.14 o -4 3 1 8.32 5.03 0.61 o -3 3 1 239.42 238.53 3.92 o -2 3 1 179.88 163.20 2.75 o -1 3 1 10.50 12.43 0.30 o 0 3 1 2097.31 1923.62 23.11 o 1 3 1 1069.15 1067.27 12.84 o 2 3 1 1398.04 1405.04 16.89 o 3 3 1 11.13 14.47 0.45 o 4 3 1 152.99 197.37 2.26 o 5 3 1 409.66 374.49 4.11 o 6 3 1 388.06 386.90 4.29 o 7 3 1 23.95 24.95 0.84 o 8 3 1 139.19 149.48 2.03 o 9 3 1 119.45 118.97 2.20 o 10 3 1 127.01 128.00 3.28 o 11 3 1 19.85 17.04 1.37 o -8 4 1 0.37 0.60 0.28 o -7 4 1 39.92 44.22 1.53 o -6 4 1 27.63 24.20 0.79 o -5 4 1 6.58 5.74 0.45 o -4 4 1 95.95 94.20 1.96 o -3 4 1 1156.32 1253.51 15.26 o -2 4 1 27.48 25.85 0.57 o -1 4 1 9.06 8.50 0.32 o 0 4 1 2.21 2.61 0.53 o 1 4 1 3.38 1.05 0.15 o 2 4 1 5820.69 6061.03 73.18 o 3 4 1 46.27 52.06 0.90 o 4 4 1 28.51 27.25 0.52 o 5 4 1 149.16 142.48 1.78 o 6 4 1 10.23 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