#------------------------------------------------------------------------------ #$Date: 2009-11-11 20:41:08 +0200 (Wed, 11 Nov 2009) $ #$Revision: 840 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223363.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_2223363_Fobs loop_ _publ_author_name 'Wang, Chongchen' _publ_section_title ; 1,10-Phenanthrolinium 2'-carboxybiphenyl-2-carboxylate ; _journal_coeditor_code EZ2179 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2478 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.061 _cell_angle_gamma 90.000 _cell_length_a 12.1661 _cell_length_b 7.3890 _cell_length_c 22.1602 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file ez2179Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090726g in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.50 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 6000.85 9506.69 1526.99 o 2 0 0 126.61 200.45 19.08 o 3 0 0 22.21 10.81 4.05 o 5 0 0 828.91 1132.47 104.93 o 6 0 0 1818.86 2685.85 246.59 o 7 0 0 123.01 134.89 16.91 o 8 0 0 261.70 296.74 30.16 o 9 0 0 65.59 99.17 21.79 o 10 0 0 1553.59 1824.37 212.67 o 11 0 0 1172.52 1325.26 161.74 o 12 0 0 291.59 472.68 97.19 o 13 0 0 1.01 9.37 35.10 o 14 0 0 187.22 127.43 50.39 o 1 1 0 1096.07 1135.83 80.29 o 2 1 0 657.50 535.85 38.54 o 3 1 0 789.78 1000.04 79.61 o 4 1 0 0.45 -5.83 3.89 o 5 1 0 76.07 128.47 22.88 o 6 1 0 121.01 146.05 16.26 o 7 1 0 21.25 11.53 8.02 o 8 1 0 179.79 221.28 20.41 o 9 1 0 135.79 175.60 18.06 o 10 1 0 12.29 16.63 12.80 o 11 1 0 235.79 332.77 64.97 o 12 1 0 13.83 1.10 19.40 o 13 1 0 124.35 96.42 25.33 o 14 1 0 57.66 18.69 29.45 o 0 2 0 2161.88 2185.07 241.91 o 1 2 0 17691.64 15977.66 1244.52 o 2 2 0 1656.35 1554.53 110.03 o 3 2 0 606.64 634.50 41.69 o 4 2 0 614.83 536.28 35.29 o 6 2 0 1.29 5.20 5.56 o 7 2 0 101.00 114.36 12.74 o 8 2 0 65.38 69.29 10.77 o 9 2 0 480.12 449.53 74.40 o 10 2 0 14.38 41.13 13.80 o 11 2 0 927.11 1042.23 105.16 o 12 2 0 431.49 580.85 60.79 o 13 2 0 0.03 -1.34 20.33 o 14 2 0 33.00 7.86 22.21 o 1 3 0 109.90 106.68 11.11 o 2 3 0 117.68 114.79 12.10 o 3 3 0 363.69 375.63 30.67 o 4 3 0 325.36 286.01 19.66 o 5 3 0 10.21 8.22 4.13 o 6 3 0 108.76 120.56 12.66 o 7 3 0 154.48 194.94 29.75 o 8 3 0 317.67 346.45 47.87 o 9 3 0 756.05 690.11 82.31 o 10 3 0 834.98 737.84 134.76 o 11 3 0 5.79 16.07 13.78 o 12 3 0 28.40 35.69 22.00 o 13 3 0 3.31 -16.44 21.24 o 0 4 0 776.88 679.13 77.71 o 1 4 0 252.43 276.07 29.58 o 2 4 0 1506.08 1434.33 113.74 o 3 4 0 301.43 278.11 24.54 o 4 4 0 0.81 -16.65 12.32 o 5 4 0 668.41 518.94 43.35 o 6 4 0 1015.63 958.22 89.04 o 7 4 0 69.53 78.08 13.17 o 8 4 0 5.95 14.70 10.12 o 9 4 0 97.34 125.23 25.04 o 10 4 0 162.75 159.75 21.06 o 11 4 0 1.08 -1.62 12.46 o 12 4 0 0.00 -21.71 31.65 o 1 5 0 111.18 152.06 23.74 o 2 5 0 461.83 484.87 40.11 o 3 5 0 1.39 14.15 7.19 o 4 5 0 19.01 16.11 14.94 o 7 5 0 22.71 94.48 71.99 o 8 5 0 694.83 574.01 101.52 o 9 5 0 186.25 177.03 30.95 o 10 5 0 28.42 10.93 17.00 o 11 5 0 15.01 0.70 24.72 o 0 6 0 39.70 76.92 17.86 o 1 6 0 420.77 410.80 42.51 o 2 6 0 2.48 62.44 46.69 o 3 6 0 28.55 28.08 18.69 o 4 6 0 42.33 88.73 49.30 o 5 6 0 1090.89 987.83 114.56 o 6 6 0 354.50 391.36 52.88 o 7 6 0 1.50 -9.44 13.89 o 8 6 0 32.17 26.47 17.09 o 9 6 0 101.59 100.32 24.71 o 10 6 0 8.49 10.65 24.66 o 1 7 0 1.75 17.99 12.90 o 2 7 0 0.06 7.90 11.36 o 3 7 0 3.86 -10.43 13.40 o 4 7 0 62.74 93.10 22.33 o 5 7 0 58.64 62.84 18.98 o 6 7 0 11.07 77.41 48.92 o 7 7 0 239.16 208.91 36.04 o 8 7 0 1.48 -15.25 16.04 o 0 8 0 271.08 310.01 65.08 o 1 8 0 140.41 136.33 22.69 o 2 8 0 7.68 -17.50 17.04 o 3 8 0 2.07 8.46 18.11 o 4 8 0 26.62 16.61 18.68 o 5 8 0 130.36 150.41 31.02 o 6 8 0 6.19 -1.16 19.99 o -14 1 1 0.09 -39.78 26.52 o -13 1 1 0.25 16.61 27.24 o -12 1 1 113.48 174.33 30.35 o -11 1 1 1430.36 1519.25 227.61 o -10 1 1 9.31 1.21 13.08 o -9 1 1 305.87 384.83 32.07 o -8 1 1 1.25 -9.42 6.28 o -7 1 1 75.84 45.96 12.07 o -6 1 1 75.67 82.82 14.92 o -5 1 1 1.07 -5.73 3.82 o -4 1 1 227.16 236.09 17.64 o -3 1 1 35.17 30.46 4.45 o -1 1 1 8364.78 7256.96 566.05 o 0 1 1 2587.88 2425.29 268.14 o 1 1 1 2923.08 2700.69 189.76 o 2 1 1 390.25 332.93 21.88 o 3 1 1 393.99 380.90 27.68 o 4 1 1 30.56 24.26 4.68 o 5 1 1 2836.66 3806.27 270.06 o 7 1 1 1137.06 1329.98 111.15 o 8 1 1 639.04 711.30 55.11 o 9 1 1 430.96 497.85 38.23 o 11 1 1 19.92 47.10 19.89 o 12 1 1 25.52 14.17 19.95 o 13 1 1 16.05 -1.79 20.98 o 14 1 1 0.79 -27.07 27.32 o -14 2 1 34.92 36.59 28.50 o -13 2 1 183.10 152.20 30.04 o -12 2 1 104.94 192.41 31.76 o -11 2 1 205.64 355.74 43.97 o -10 2 1 104.11 147.47 19.68 o -9 2 1 52.15 66.33 14.86 o -8 2 1 702.05 718.96 115.86 o -7 2 1 4.62 -8.69 5.79 o -6 2 1 72.34 79.28 17.30 o -5 2 1 104.27 112.06 12.86 o -4 2 1 765.05 716.78 51.33 o -3 2 1 916.82 841.28 59.90 o -2 2 1 27452.52 25074.57 1761.93 o -1 2 1 34793.62 31700.23 2471.37 o 1 2 1 1183.40 996.68 78.57 o 2 2 1 618.93 583.25 46.52 o 3 2 1 15.43 5.63 5.00 o 4 2 1 39.47 43.72 6.65 o 5 2 1 712.64 749.41 54.41 o 6 2 1 602.68 668.49 62.06 o 7 2 1 1908.42 2043.77 172.14 o 8 2 1 25.52 25.21 9.96 o 9 2 1 408.89 463.15 38.53 o 10 2 1 506.56 554.99 47.79 o 11 2 1 216.96 277.45 37.99 o 12 2 1 665.58 656.69 139.40 o 13 2 1 63.13 54.98 24.35 o 14 2 1 11.23 -18.35 21.94 o -13 3 1 0.84 -21.23 21.35 o -12 3 1 4.42 -5.86 17.52 o -11 3 1 5.99 0.85 12.42 o -10 3 1 357.32 481.56 43.19 o -9 3 1 737.49 681.54 57.14 o -8 3 1 0.33 7.14 8.78 o -7 3 1 99.96 82.92 15.56 o -6 3 1 1.54 -6.79 5.53 o -5 3 1 36.12 38.13 5.78 o -4 3 1 0.78 -7.29 4.86 o -3 3 1 52.22 46.32 10.30 o -2 3 1 22.95 14.03 4.44 o -1 3 1 178.13 168.84 15.19 o 0 3 1 0.28 -5.57 3.71 o 1 3 1 138.10 160.11 15.12 o 2 3 1 162.45 156.15 14.69 o 3 3 1 501.50 444.78 35.84 o 4 3 1 60.22 50.36 11.82 o 5 3 1 0.19 -3.00 7.45 o 6 3 1 89.39 82.64 14.62 o 7 3 1 408.57 395.26 40.38 o 8 3 1 122.08 158.98 18.85 o 9 3 1 1.13 7.36 12.07 o 10 3 1 42.96 14.36 15.42 o 11 3 1 196.16 245.69 28.22 o 12 3 1 7.41 23.89 21.72 o 13 3 1 34.83 -7.01 20.40 o -12 4 1 18.15 -2.41 27.67 o -11 4 1 8.04 5.00 13.37 o -10 4 1 88.31 74.64 16.91 o -9 4 1 247.09 283.92 29.55 o -8 4 1 0.85 -13.76 9.27 o -7 4 1 19.39 23.31 9.62 o -6 4 1 217.66 267.96 37.94 o -5 4 1 44.84 168.80 108.54 o -4 4 1 140.51 149.09 26.69 o -3 4 1 675.52 701.03 56.63 o -2 4 1 325.80 412.88 45.17 o -1 4 1 146.42 172.63 16.77 o 0 4 1 185.83 173.67 29.98 o 1 4 1 1007.35 941.06 75.37 o 2 4 1 817.73 851.46 68.29 o 3 4 1 288.76 243.91 21.72 o 4 4 1 36.96 21.72 12.70 o 5 4 1 73.40 87.27 9.77 o 6 4 1 8.29 51.71 15.15 o 7 4 1 57.78 85.84 15.47 o 8 4 1 53.39 113.21 44.86 o 9 4 1 8.36 81.65 35.57 o 10 4 1 33.46 37.38 19.39 o 11 4 1 11.50 10.64 16.37 o 12 4 1 4.33 -4.28 25.67 o -11 5 1 57.83 56.30 19.90 o -10 5 1 109.53 114.56 25.72 o -9 5 1 17.94 27.77 23.45 o -8 5 1 27.90 14.64 23.75 o -7 5 1 2.43 1.34 16.59 o -6 5 1 769.61 692.49 81.33 o -5 5 1 563.95 499.01 59.63 o -4 5 1 338.25 337.10 34.28 o -3 5 1 157.19 169.78 17.53 o -2 5 1 76.57 143.41 32.93 o -1 5 1 28.69 15.52 9.20 o 0 5 1 231.07 259.14 24.24 o 1 5 1 352.49 432.19 64.57 o 2 5 1 497.72 550.18 44.96 o 3 5 1 45.47 36.40 8.32 o 4 5 1 99.51 108.82 13.30 o 5 5 1 667.20 678.66 79.67 o 6 5 1 418.65 387.59 49.81 o 7 5 1 750.87 703.44 83.31 o 8 5 1 107.90 111.73 32.06 o 9 5 1 11.52 40.66 28.49 o 10 5 1 4.98 -19.97 16.31 o 11 5 1 0.27 -18.81 16.81 o -10 6 1 0.00 -15.22 16.92 o -9 6 1 42.37 18.04 19.65 o -8 6 1 80.84 77.08 21.25 o -7 6 1 131.07 205.27 38.19 o -6 6 1 228.58 310.04 43.79 o -4 6 1 5.73 3.94 15.57 o -3 6 1 116.92 199.71 149.51 o -2 6 1 502.97 387.11 33.22 o -1 6 1 353.82 399.58 49.04 o 0 6 1 36.15 75.42 22.80 o 1 6 1 30.16 77.72 25.30 o 2 6 1 0.18 19.37 10.98 o 3 6 1 66.08 44.19 12.18 o 4 6 1 352.46 468.01 77.87 o 5 6 1 73.32 83.41 30.24 o 6 6 1 54.70 55.27 39.91 o 7 6 1 1.69 -1.89 13.64 o 8 6 1 0.05 -7.76 13.72 o 9 6 1 3.03 16.82 17.88 o 10 6 1 23.56 28.30 21.63 o -8 7 1 16.14 22.61 19.75 o -7 7 1 0.49 -2.81 23.42 o -6 7 1 306.08 315.61 79.72 o -5 7 1 99.56 126.78 26.91 o -4 7 1 162.69 178.87 47.43 o -3 7 1 2.67 -9.46 18.08 o -2 7 1 23.79 19.99 12.89 o -1 7 1 5.70 -4.63 11.92 o 0 7 1 160.55 177.74 21.38 o 1 7 1 30.39 34.68 12.60 o 2 7 1 0.40 6.53 11.63 o 3 7 1 0.57 -10.30 14.63 o 4 7 1 99.19 83.32 21.98 o 5 7 1 33.08 35.11 17.39 o 6 7 1 40.63 35.25 18.09 o 7 7 1 43.94 60.19 27.65 o 8 7 1 21.88 -2.62 21.78 o -5 8 1 14.97 21.37 19.95 o -4 8 1 14.78 36.44 19.40 o -3 8 1 10.61 5.73 21.32 o -2 8 1 21.44 18.83 19.43 o -1 8 1 2.76 28.01 15.07 o 0 8 1 6.92 34.42 32.01 o 1 8 1 5.69 37.32 28.62 o 2 8 1 19.83 19.54 26.39 o 3 8 1 0.20 9.30 17.76 o 4 8 1 26.06 37.21 19.27 o 5 8 1 11.17 5.81 19.46 o -14 0 2 0.98 -43.35 38.80 o -13 0 2 61.70 36.16 37.83 o -12 0 2 973.56 1065.96 181.36 o -11 0 2 27.00 60.37 23.74 o -10 0 2 5.48 -24.35 16.23 o -9 0 2 179.29 264.01 38.30 o -8 0 2 338.48 439.02 42.67 o -7 0 2 54.08 61.14 10.22 o -6 0 2 303.49 382.09 36.89 o -5 0 2 46.63 37.40 7.10 o -4 0 2 4325.19 5870.31 646.08 o -3 0 2 40201.79 50626.22 7640.42 o -2 0 2 30952.15 37321.12 4263.43 o -1 0 2 32.25 75.41 12.81 o 0 0 2 3345.35 2226.16 362.78 o 1 0 2 14678.12 13229.30 2153.28 o 2 0 2 987.28 1264.13 145.09 o 3 0 2 3299.50 3946.34 360.38 o 4 0 2 1068.69 1264.02 116.51 o 5 0 2 3114.43 4637.27 421.75 o 6 0 2 784.62 1054.61 97.50 o 8 0 2 2.28 -2.87 8.86 o 9 0 2 263.18 366.38 51.61 o 10 0 2 2759.50 3525.12 407.27 o 11 0 2 1481.51 1638.57 330.80 o 12 0 2 1.57 -39.12 26.08 o 13 0 2 5.23 -48.54 32.36 o 14 0 2 21.36 -7.60 40.82 o -14 1 2 0.87 -1.11 28.99 o -13 1 2 117.09 118.76 35.26 o -12 1 2 539.58 518.50 53.96 o -11 1 2 1223.29 1408.92 135.03 o -10 1 2 1177.63 1368.18 130.86 o -9 1 2 357.09 313.30 32.33 o -8 1 2 220.04 258.27 21.43 o -7 1 2 325.87 381.56 45.32 o -6 1 2 6.06 1.75 4.79 o -5 1 2 1187.39 1509.41 111.08 o -4 1 2 4829.56 5808.45 410.32 o -3 1 2 8.51 6.20 2.85 o -2 1 2 0.35 -3.41 2.56 o -1 1 2 2388.05 2163.90 197.75 o 0 1 2 1.45 0.63 1.48 o 1 1 2 2217.52 1974.79 181.07 o 2 1 2 1100.51 1023.16 82.07 o 3 1 2 970.89 1322.83 94.88 o 4 1 2 0.02 0.42 3.67 o 5 1 2 868.89 1032.48 77.66 o 6 1 2 520.95 590.41 43.63 o 7 1 2 640.85 833.53 61.28 o 8 1 2 47.81 44.94 9.47 o 9 1 2 110.85 155.63 17.55 o 10 1 2 1.09 6.47 12.74 o 11 1 2 271.28 338.55 38.69 o 12 1 2 4.70 -3.27 18.02 o 13 1 2 0.01 -10.81 19.61 o 14 1 2 0.04 3.46 21.17 o -14 2 2 6.27 44.61 34.84 o -13 2 2 289.31 367.67 45.75 o -12 2 2 1.16 -0.18 18.11 o -11 2 2 671.18 770.00 106.44 o -10 2 2 403.69 426.85 55.67 o -9 2 2 94.17 74.02 13.34 o -8 2 2 0.32 -11.49 7.66 o -7 2 2 5.90 5.06 5.91 o -6 2 2 10.84 -6.02 6.27 o -5 2 2 625.21 688.54 88.89 o -4 2 2 261.07 227.79 19.72 o -3 2 2 2689.54 2545.31 280.49 o -2 2 2 6845.93 6541.07 460.50 o -1 2 2 21872.32 19703.64 1383.29 o 0 2 2 3502.77 3105.26 243.09 o 1 2 2 1320.95 1172.23 92.58 o 3 2 2 184.30 178.11 14.73 o 4 2 2 0.00 -7.66 5.11 o 5 2 2 113.62 113.43 10.13 o 6 2 2 313.47 319.80 22.22 o 7 2 2 245.55 288.40 23.86 o 8 2 2 30.83 48.64 10.20 o 9 2 2 914.62 935.24 83.02 o 10 2 2 754.95 746.43 105.62 o 11 2 2 26.69 -6.45 18.66 o 12 2 2 4.04 -8.91 18.50 o 13 2 2 1.17 -30.34 25.59 o 14 2 2 8.10 -28.65 21.75 o -13 3 2 1.39 4.49 19.29 o -12 3 2 1.89 7.95 33.35 o -11 3 2 112.16 107.35 25.02 o -10 3 2 112.23 153.47 20.21 o -9 3 2 445.90 476.22 50.49 o -8 3 2 190.86 188.35 39.99 o -7 3 2 0.62 -11.02 7.35 o -6 3 2 410.95 384.37 29.35 o -5 3 2 5.19 -3.31 4.97 o -4 3 2 1838.41 1685.53 119.55 o -3 3 2 181.20 168.41 15.36 o -2 3 2 8.71 2.28 3.83 o -1 3 2 449.72 384.31 31.32 o 0 3 2 358.85 273.43 22.85 o 1 3 2 4590.34 4616.54 359.55 o 2 3 2 346.84 382.43 31.11 o 3 3 2 578.41 540.41 39.01 o 4 3 2 333.24 264.99 20.49 o 5 3 2 379.98 326.28 27.94 o 6 3 2 90.21 120.15 12.85 o 7 3 2 131.48 161.49 18.29 o 8 3 2 468.15 404.77 37.75 o 9 3 2 58.58 56.97 20.29 o 10 3 2 16.39 2.18 12.66 o 11 3 2 42.66 88.19 29.71 o 12 3 2 204.94 245.00 41.43 o 13 3 2 3.56 7.43 21.26 o -12 4 2 76.66 94.44 24.56 o -11 4 2 91.62 106.01 19.33 o -10 4 2 6.02 -5.45 11.26 o -9 4 2 181.86 242.33 26.10 o -8 4 2 2.61 -12.41 8.62 o -7 4 2 183.58 197.28 21.38 o -6 4 2 46.41 50.90 10.45 o -5 4 2 53.90 56.91 11.70 o -4 4 2 1494.46 1412.20 127.68 o -3 4 2 5264.71 4746.16 371.08 o -2 4 2 9860.07 8883.94 695.26 o -1 4 2 1171.78 1014.52 80.87 o 0 4 2 7.21 -1.56 10.27 o 1 4 2 139.53 180.91 45.59 o 2 4 2 22.57 -1.57 18.48 o 3 4 2 155.11 161.44 18.83 o 4 4 2 767.49 738.26 53.59 o 5 4 2 31.90 23.59 6.40 o 6 4 2 429.41 490.49 41.15 o 7 4 2 184.22 168.23 36.59 o 8 4 2 587.52 441.15 50.88 o 9 4 2 332.58 405.98 54.72 o 10 4 2 124.92 142.70 24.82 o 11 4 2 16.61 77.11 53.62 o 12 4 2 70.92 55.14 42.47 o -11 5 2 71.08 50.24 19.13 o -10 5 2 9.17 -2.45 14.00 o -9 5 2 49.55 57.54 15.94 o -8 5 2 0.33 -10.37 11.95 o -7 5 2 23.13 18.90 11.75 o -6 5 2 20.50 47.15 22.08 o -5 5 2 14.41 30.89 18.69 o -4 5 2 59.78 54.39 13.97 o -3 5 2 102.05 114.81 13.63 o -2 5 2 10.71 5.95 6.76 o -1 5 2 0.04 -6.86 8.48 o 0 5 2 13.26 16.06 11.30 o 1 5 2 791.38 794.73 64.22 o 2 5 2 143.50 240.94 26.67 o 3 5 2 4.50 15.20 6.92 o 4 5 2 55.82 57.18 10.01 o 5 5 2 341.48 391.33 40.77 o 6 5 2 1.17 17.14 26.08 o 7 5 2 292.86 273.49 54.80 o 8 5 2 128.45 165.53 30.35 o 9 5 2 196.23 219.24 35.31 o 10 5 2 0.13 2.23 18.37 o 11 5 2 31.66 19.43 25.48 o -10 6 2 5.00 6.92 19.04 o -9 6 2 85.58 59.74 29.70 o -8 6 2 122.84 83.18 23.91 o -7 6 2 153.49 174.17 29.89 o -6 6 2 287.26 334.92 53.41 o -5 6 2 439.79 412.43 51.58 o -4 6 2 5.85 64.32 94.46 o -3 6 2 922.23 866.50 80.70 o -2 6 2 33.22 39.87 14.52 o 0 6 2 158.73 234.50 23.57 o 1 6 2 65.29 153.19 35.26 o 2 6 2 109.43 195.07 33.03 o 3 6 2 111.89 120.26 14.98 o 4 6 2 630.85 556.55 100.79 o 5 6 2 90.30 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