#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:23:33 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181229 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/07/2230714.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_2230714_Fobs loop_ _publ_author_name 'Jing, Xiao' 'Zhu, Yu-Lan' 'Ma, Kui-Rong' 'Cao, Li' 'Shao, Shuai' _publ_section_title ; catena-[[(nitrato-\kO)silver(I)]-\m-1,10-phenanthroline-5,6-dione-\k^4^O,O':N,N'] ; _journal_coeditor_code IM2282 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m957 _journal_page_last m958 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.766 _cell_angle_gamma 90.000 _cell_length_a 9.5058 _cell_length_b 10.4647 _cell_length_c 12.1615 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file im2282Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jingxiao-e in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 369.55 _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+1/2, -z+1/2' '-x, -y, -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 2 0 0 4226.35 4050.10 58.60 o 4 0 0 1.56 1.55 23.08 o 6 0 0 721.22 742.77 152.56 o 8 0 0 385.82 470.11 70.48 o 10 0 0 126.70 7.20 40.60 o 1 1 0 1191.93 1208.80 20.46 o 2 1 0 1634.43 1501.68 26.19 o 3 1 0 7745.81 7302.41 90.94 o 4 1 0 9547.75 9405.15 123.63 o 5 1 0 2695.95 2647.01 46.92 o 6 1 0 2395.33 2376.92 48.56 o 7 1 0 385.83 410.97 33.77 o 8 1 0 397.82 305.88 33.39 o 9 1 0 16.95 0.00 25.39 o 10 1 0 0.67 0.00 34.76 o 11 1 0 31.22 56.05 30.36 o 0 2 0 7901.23 8134.49 260.31 o 1 2 0 12864.67 13282.41 97.31 o 2 2 0 3756.33 3872.42 50.55 o 3 2 0 4450.53 4238.83 56.54 o 4 2 0 132.14 147.33 14.60 o 5 2 0 79.62 121.72 13.60 o 6 2 0 213.23 283.75 27.83 o 7 2 0 57.45 101.98 23.53 o 8 2 0 74.71 8.10 18.20 o 9 2 0 366.32 431.20 36.06 o 10 2 0 105.03 107.51 28.55 o 11 2 0 5.12 0.00 24.62 o 1 3 0 3426.39 3154.63 35.78 o 2 3 0 5004.80 5079.29 69.75 o 3 3 0 7715.14 7372.17 97.27 o 4 3 0 5.22 0.00 11.49 o 5 3 0 2593.78 2592.01 58.33 o 6 3 0 52.23 1.08 13.18 o 7 3 0 804.24 639.54 35.97 o 8 3 0 22.41 28.14 19.32 o 9 3 0 57.78 51.96 20.53 o 10 3 0 9.81 61.56 35.31 o 11 3 0 42.71 164.99 65.04 o 0 4 0 7206.33 7480.48 153.58 o 1 4 0 308.04 396.36 17.83 o 2 4 0 2673.73 2564.47 34.85 o 3 4 0 4980.40 4954.36 85.51 o 4 4 0 336.84 455.51 25.74 o 5 4 0 1254.18 1301.78 41.91 o 6 4 0 612.51 615.14 34.18 o 7 4 0 130.47 152.51 31.58 o 8 4 0 397.26 509.15 36.66 o 9 4 0 232.22 249.26 32.15 o 10 4 0 141.74 125.72 33.36 o 1 5 0 656.48 580.12 23.42 o 2 5 0 2029.63 2097.44 35.32 o 3 5 0 6.85 4.53 12.00 o 4 5 0 3888.28 3885.61 68.93 o 5 5 0 12.44 10.35 14.93 o 6 5 0 2251.21 2210.14 95.69 o 7 5 0 0.02 0.00 17.84 o 8 5 0 178.38 152.05 26.20 o 9 5 0 1.31 38.93 23.57 o 10 5 0 1.80 25.15 22.63 o 0 6 0 4490.73 4156.62 88.23 o 1 6 0 2081.52 2151.07 44.39 o 2 6 0 2605.56 2700.75 43.90 o 3 6 0 39.85 64.17 30.05 o 4 6 0 287.17 453.15 29.81 o 5 6 0 37.60 0.00 19.46 o 6 6 0 0.82 0.00 20.48 o 7 6 0 18.68 0.31 22.44 o 8 6 0 1011.36 1090.97 57.45 o 9 6 0 356.33 318.15 37.26 o 10 6 0 90.78 117.45 31.36 o 1 7 0 91.03 58.08 16.95 o 2 7 0 293.91 452.25 28.11 o 3 7 0 1216.99 1142.18 41.63 o 4 7 0 370.31 327.30 28.28 o 5 7 0 779.20 800.54 46.84 o 6 7 0 0.55 10.38 17.14 o 7 7 0 169.98 242.30 30.75 o 8 7 0 15.63 12.44 21.26 o 9 7 0 41.61 0.00 22.97 o 0 8 0 92.41 77.30 39.18 o 1 8 0 1312.89 1443.42 43.30 o 2 8 0 215.37 269.94 30.59 o 3 8 0 20.43 30.77 17.80 o 4 8 0 586.92 495.73 42.67 o 5 8 0 366.27 385.73 33.17 o 6 8 0 2.64 0.00 18.54 o 7 8 0 102.02 125.56 27.95 o 8 8 0 7.18 10.43 22.95 o 9 8 0 39.96 34.68 30.94 o 1 9 0 64.49 25.35 19.38 o 2 9 0 231.29 163.61 28.92 o 3 9 0 422.31 318.98 34.91 o 4 9 0 129.45 132.50 25.20 o 5 9 0 267.78 314.08 56.64 o 6 9 0 45.28 133.38 29.48 o 7 9 0 46.66 47.33 23.85 o 8 9 0 25.74 37.44 30.36 o 0 10 0 487.70 557.28 73.73 o 1 10 0 54.25 61.24 21.92 o 2 10 0 742.66 669.07 45.47 o 3 10 0 29.44 14.54 21.59 o 4 10 0 9.69 10.25 22.51 o 5 10 0 13.64 0.00 22.96 o 6 10 0 4.82 0.00 20.66 o 7 10 0 5.57 0.00 24.34 o 1 11 0 34.41 68.36 31.39 o 2 11 0 64.46 44.84 26.58 o 3 11 0 22.53 45.50 27.06 o 4 11 0 116.95 113.75 31.93 o 5 11 0 23.00 26.58 31.97 o 6 11 0 20.95 0.00 43.59 o 0 12 0 57.48 31.37 46.03 o 1 12 0 155.87 111.60 59.00 o 2 12 0 43.02 0.00 27.43 o 3 12 0 2.75 0.00 28.84 o 4 12 0 2.30 27.67 32.65 o -11 0 1 0.07 35.71 53.77 o -9 0 1 233.42 139.59 56.76 o -7 0 1 1861.50 1655.46 63.52 o -5 0 1 8017.22 7903.96 193.50 o -3 0 1 14381.29 14203.09 158.27 o 1 0 1 1687.66 1548.73 30.82 o 3 0 1 6985.87 6829.02 96.75 o 5 0 1 3463.19 3259.39 159.49 o 7 0 1 590.93 404.16 59.00 o 9 0 1 36.91 0.00 37.07 o -11 1 1 1.83 0.00 33.94 o -10 1 1 10.19 19.43 26.33 o -9 1 1 1288.79 1399.90 238.99 o -8 1 1 177.16 181.54 28.23 o -7 1 1 1818.95 2029.81 106.32 o -6 1 1 398.86 449.71 25.52 o -5 1 1 4.29 16.11 12.07 o -4 1 1 92.49 88.64 11.69 o -3 1 1 2053.01 2119.25 54.09 o -2 1 1 2025.99 1949.89 25.23 o -1 1 1 3771.30 4120.44 33.76 o 0 1 1 9569.94 10064.91 72.52 o 1 1 1 32700.04 33106.81 238.98 o 2 1 1 1505.23 1576.46 25.86 o 3 1 1 8481.33 7989.82 75.71 o 4 1 1 10.32 23.48 13.09 o 5 1 1 670.90 723.90 27.52 o 6 1 1 963.55 958.84 41.04 o 7 1 1 534.91 700.95 40.08 o 8 1 1 1.54 16.40 21.55 o 9 1 1 694.89 723.01 63.63 o 10 1 1 57.84 27.83 29.87 o 11 1 1 99.57 52.48 37.81 o -11 2 1 0.00 0.00 29.14 o -10 2 1 20.69 76.56 31.78 o -9 2 1 187.68 176.05 31.09 o -8 2 1 633.19 585.93 41.20 o -7 2 1 76.37 57.10 23.96 o -6 2 1 5147.32 4779.96 89.27 o -5 2 1 1015.24 999.58 34.89 o -4 2 1 10673.48 10988.02 90.22 o -3 2 1 3177.83 3290.76 38.11 o -2 2 1 2637.86 2637.37 30.65 o -1 2 1 14887.00 15336.20 108.36 o 0 2 1 242.35 192.20 10.70 o 1 2 1 2033.95 1935.46 24.31 o 2 2 1 5210.91 5228.19 52.27 o 3 2 1 2795.55 2990.31 40.68 o 4 2 1 8148.67 7848.46 80.60 o 5 2 1 372.74 399.47 21.17 o 6 2 1 2964.96 2892.33 70.10 o 7 2 1 1.54 0.00 24.22 o 8 2 1 162.31 113.71 25.85 o 9 2 1 0.07 10.30 22.89 o 10 2 1 1.55 45.09 34.54 o 11 2 1 45.98 33.68 54.45 o -11 3 1 17.12 0.00 25.94 o -10 3 1 113.21 84.30 24.68 o -9 3 1 44.00 65.97 21.30 o -8 3 1 391.84 429.20 33.58 o -7 3 1 12.23 6.09 23.01 o -6 3 1 457.53 473.01 29.01 o -5 3 1 245.92 317.60 24.28 o -4 3 1 4647.17 5095.10 71.60 o -3 3 1 572.81 706.20 37.53 o -2 3 1 6853.82 7141.02 61.70 o -1 3 1 4136.95 3847.62 41.28 o 0 3 1 20446.04 19856.81 162.99 o 1 3 1 6777.80 7069.08 59.23 o 2 3 1 3105.33 3301.13 61.62 o 3 3 1 370.28 429.09 21.53 o 4 3 1 183.35 139.18 17.09 o 5 3 1 152.77 109.63 17.85 o 6 3 1 0.78 9.05 14.25 o 7 3 1 232.25 236.21 26.49 o 8 3 1 488.57 471.40 34.46 o 9 3 1 1.26 0.00 19.53 o 10 3 1 111.69 91.98 42.52 o -10 4 1 5.90 44.59 22.21 o -9 4 1 3.28 4.30 20.03 o -8 4 1 174.25 213.45 29.09 o -7 4 1 1095.46 1219.57 53.36 o -6 4 1 1442.93 1402.68 46.81 o -5 4 1 1514.44 1540.94 51.76 o -4 4 1 2943.88 3117.35 64.19 o -3 4 1 4143.85 3876.30 60.91 o -2 4 1 561.25 719.83 26.51 o -1 4 1 5.92 2.53 16.21 o 0 4 1 900.83 1031.61 41.99 o 1 4 1 232.96 222.21 12.82 o 2 4 1 415.16 506.94 21.30 o 3 4 1 3325.88 3026.81 53.24 o 4 4 1 2404.27 2270.09 49.90 o 5 4 1 2293.93 2315.20 55.05 o 6 4 1 345.97 393.39 28.88 o 7 4 1 429.30 458.97 33.22 o 8 4 1 43.12 22.57 20.46 o 9 4 1 56.89 36.17 23.25 o 10 4 1 4.17 60.36 25.48 o -10 5 1 12.47 14.04 23.12 o -9 5 1 119.40 107.23 27.12 o -8 5 1 3.05 17.36 19.55 o -7 5 1 688.38 660.19 39.09 o -6 5 1 6.20 24.00 17.13 o -5 5 1 43.84 39.97 16.80 o -4 5 1 39.69 52.21 16.03 o -3 5 1 3083.85 3221.62 43.22 o -2 5 1 929.86 980.88 25.82 o -1 5 1 5092.18 4638.29 63.36 o 0 5 1 193.50 333.69 18.59 o 1 5 1 21135.15 22776.12 155.81 o 2 5 1 1986.89 2014.65 34.81 o 3 5 1 374.22 326.98 22.71 o 4 5 1 3.40 16.67 13.51 o 5 5 1 6.51 21.44 16.36 o 6 5 1 4.13 4.07 15.70 o 7 5 1 148.35 151.29 25.19 o 8 5 1 4.06 0.00 18.21 o 9 5 1 182.36 109.25 39.00 o 10 5 1 0.41 4.12 23.66 o -10 6 1 5.82 29.96 25.83 o -9 6 1 98.17 78.53 25.83 o -8 6 1 0.87 19.51 19.61 o -7 6 1 447.26 520.75 37.12 o -6 6 1 134.42 167.71 24.94 o -5 6 1 1509.33 1663.10 51.43 o -4 6 1 377.33 369.87 28.10 o -3 6 1 2101.58 1824.32 47.68 o -2 6 1 236.71 165.85 15.12 o -1 6 1 197.92 129.38 15.97 o 0 6 1 0.35 3.08 11.26 o 1 6 1 423.12 284.99 21.42 o 2 6 1 1000.33 850.90 29.12 o 3 6 1 2177.03 1870.94 71.21 o 4 6 1 293.06 339.50 27.09 o 5 6 1 977.67 1077.61 43.35 o 6 6 1 183.04 136.95 24.36 o 7 6 1 150.68 174.96 26.02 o 8 6 1 10.83 43.82 20.76 o 9 6 1 41.87 6.58 21.37 o 10 6 1 7.65 0.00 33.88 o -9 7 1 56.41 64.67 26.35 o -8 7 1 814.25 849.90 51.78 o -7 7 1 418.30 373.45 36.02 o -6 7 1 90.46 133.26 24.68 o -5 7 1 58.72 59.30 30.50 o -4 7 1 742.69 812.41 39.35 o -3 7 1 105.01 51.28 17.60 o -2 7 1 2431.85 2605.40 52.20 o -1 7 1 1874.97 2155.61 48.26 o 0 7 1 1617.72 1590.61 42.00 o 1 7 1 1039.33 1215.72 49.59 o 2 7 1 993.07 1061.40 38.23 o 3 7 1 836.26 706.92 34.52 o 4 7 1 91.32 191.97 24.03 o 5 7 1 0.15 0.00 16.02 o 6 7 1 1.48 0.00 22.42 o 7 7 1 1.23 0.00 18.47 o 8 7 1 3.76 1.93 29.28 o 9 7 1 88.11 61.98 27.70 o -9 8 1 0.15 13.76 30.48 o -8 8 1 99.17 85.85 45.63 o -7 8 1 4.44 9.83 21.05 o -6 8 1 413.39 413.44 36.52 o -5 8 1 9.20 34.05 27.93 o -4 8 1 913.32 930.11 43.03 o -3 8 1 7.28 20.93 18.14 o -2 8 1 783.09 805.94 43.17 o -1 8 1 113.29 169.76 30.46 o 0 8 1 26.77 0.00 14.36 o 1 8 1 8.88 66.87 24.34 o 2 8 1 682.14 694.21 41.55 o 3 8 1 262.40 339.55 28.86 o 4 8 1 1444.80 1437.40 76.11 o 5 8 1 6.37 20.99 19.36 o 6 8 1 164.97 120.61 25.14 o 7 8 1 0.00 30.64 22.92 o 8 8 1 11.48 7.87 23.44 o -8 9 1 6.81 11.09 30.16 o -7 9 1 95.77 75.90 28.10 o -6 9 1 9.55 31.50 22.80 o -5 9 1 1.52 0.00 22.58 o -4 9 1 431.78 539.14 37.81 o -3 9 1 580.35 678.81 45.21 o -2 9 1 33.93 88.28 24.97 o -1 9 1 464.11 436.30 36.01 o 0 9 1 405.94 290.76 26.20 o 1 9 1 26.26 33.26 27.01 o 2 9 1 351.56 353.96 41.09 o 3 9 1 38.85 74.70 21.70 o 4 9 1 110.19 31.25 20.40 o 5 9 1 37.16 80.46 24.10 o 6 9 1 14.64 12.91 20.58 o 7 9 1 8.38 52.93 24.56 o 8 9 1 5.83 0.00 27.47 o -7 10 1 51.83 42.13 39.66 o -6 10 1 8.31 11.87 25.22 o -5 10 1 314.91 315.15 35.82 o -4 10 1 10.98 17.64 24.73 o -3 10 1 69.11 65.21 26.02 o -2 10 1 0.44 0.00 22.35 o -1 10 1 5.07 15.75 16.21 o 0 10 1 1.31 0.00 24.72 o 1 10 1 95.65 105.30 25.69 o 2 10 1 25.11 46.53 23.05 o 3 10 1 95.03 107.69 30.56 o 4 10 1 16.64 14.67 26.04 o 5 10 1 75.77 80.30 29.11 o 6 10 1 20.56 10.96 25.10 o 7 10 1 33.81 79.23 36.87 o -6 11 1 8.50 13.64 40.64 o -5 11 1 1.40 0.00 28.21 o -4 11 1 17.16 15.26 24.78 o -3 11 1 22.20 28.72 26.55 o -2 11 1 11.90 24.47 25.08 o -1 11 1 260.67 282.48 47.15 o 0 11 1 25.55 151.58 38.63 o 1 11 1 372.09 608.21 84.46 o 2 11 1 7.59 41.62 24.92 o 3 11 1 96.20 98.74 39.60 o 4 11 1 0.07 0.00 23.77 o 5 11 1 2.33 0.00 34.56 o -4 12 1 41.28 0.00 31.17 o -3 12 1 35.78 35.85 36.46 o -2 12 1 30.52 47.39 53.91 o -1 12 1 9.94 55.95 45.76 o 0 12 1 3.91 0.00 32.45 o 1 12 1 2.07 8.69 44.00 o 2 12 1 2.33 0.00 52.82 o 3 12 1 17.48 0.00 35.32 o 4 12 1 55.45 71.76 51.06 o -10 0 2 609.78 576.43 61.04 o -8 0 2 190.26 277.83 58.39 o -6 0 2 482.05 576.83 42.37 o -4 0 2 582.22 599.81 32.47 o -2 0 2 4128.92 3804.85 85.41 o 0 0 2 9200.19 9745.01 133.07 o 2 0 2 136569.94 135783.97 1682.45 o 4 0 2 5.91 19.94 27.29 o 6 0 2 313.90 445.04 36.90 o 8 0 2 503.91 510.84 76.18 o 10 0 2 64.21 44.68 53.09 o -11 1 2 0.78 38.69 30.18 o -10 1 2 35.32 85.58 28.57 o -9 1 2 38.92 0.99 23.33 o -8 1 2 748.00 690.66 52.29 o -7 1 2 585.09 507.49 25.44 o -6 1 2 3737.07 3536.49 54.37 o -5 1 2 4014.47 4021.58 54.31 o -4 1 2 3658.66 3719.10 47.56 o -3 1 2 3545.51 3343.88 45.45 o -2 1 2 3.21 0.73 6.74 o -1 1 2 2719.79 2922.78 27.18 o 0 1 2 3831.57 4081.67 55.39 o 1 1 2 2258.90 2298.45 30.56 o 2 1 2 7.28 10.30 9.10 o 3 1 2 2292.40 2229.14 38.17 o 4 1 2 8739.79 8701.04 90.31 o 5 1 2 1852.45 1754.37 41.28 o 6 1 2 2371.51 2392.61 52.47 o 7 1 2 681.16 643.10 40.26 o 8 1 2 83.19 69.37 24.65 o 9 1 2 0.33 19.49 26.69 o 10 1 2 0.14 0.54 30.19 o -11 2 2 709.05 643.12 73.04 o -10 2 2 74.13 83.95 38.99 o -9 2 2 175.57 213.43 31.32 o -8 2 2 116.39 106.51 22.15 o -7 2 2 621.25 687.93 35.59 o -6 2 2 991.04 1106.33 30.83 o -5 2 2 2941.54 2818.01 44.62 o -4 2 2 1518.50 1749.19 32.11 o -3 2 2 7749.85 7646.34 105.72 o -2 2 2 982.19 1029.74 21.16 o -1 2 2 14397.47 14961.79 98.87 o 0 2 2 12054.06 12195.54 93.17 o 1 2 2 8041.88 7769.68 102.47 o 2 2 2 5.95 10.72 8.09 o 3 2 2 3865.81 3845.68 51.15 o 4 2 2 4.89 7.71 10.05 o 5 2 2 229.12 279.02 19.87 o 6 2 2 1.52 25.52 18.20 o 7 2 2 869.62 906.92 46.79 o 8 2 2 5.51 0.00 21.30 o 9 2 2 56.62 119.86 29.15 o 10 2 2 3.35 2.90 26.93 o -11 3 2 2.16 62.25 32.52 o -10 3 2 44.17 17.28 21.08 o -9 3 2 91.67 73.29 21.94 o -8 3 2 192.14 111.47 23.71 o -7 3 2 1481.37 1428.98 47.90 o -6 3 2 136.07 126.16 20.01 o -5 3 2 5510.08 5354.78 61.79 o -4 3 2 286.10 299.68 14.92 o -3 3 2 7432.09 7013.59 72.30 o -2 3 2 73.93 40.73 8.89 o -1 3 2 630.84 710.34 21.06 o 0 3 2 3014.16 3099.56 33.97 o 1 3 2 8179.33 7398.67 62.34 o 2 3 2 709.94 606.71 18.49 o 3 3 2 8860.00 8664.95 102.43 o 4 3 2 253.52 337.86 18.62 o 5 3 2 3315.61 3260.27 73.13 o 6 3 2 7.64 27.52 18.18 o 7 3 2 230.96 173.97 49.45 o 8 3 2 0.04 8.17 21.14 o 9 3 2 13.58 13.70 24.20 o 10 3 2 3.92 10.10 26.11 o -11 4 2 59.01 144.07 57.17 o -10 4 2 54.03 53.17 23.08 o -9 4 2 360.87 366.07 49.99 o -8 4 2 513.08 618.99 43.04 o -7 4 2 542.16 565.45 48.31 o -6 4 2 23.13 42.67 17.07 o -5 4 2 51.56 36.83 14.76 o -4 4 2 4.68 9.88 8.03 o -3 4 2 9265.03 9282.10 85.36 o -2 4 2 6091.55 6067.20 62.04 o -1 4 2 12845.14 14299.52 118.90 o 0 4 2 2254.42 2223.83 38.18 o 1 4 2 1328.46 1331.68 26.08 o 2 4 2 3742.01 3723.46 46.88 o 3 4 2 29.88 10.67 8.82 o 4 4 2 83.12 118.94 17.40 o 5 4 2 12.39 0.00 15.74 o 6 4 2 40.25 25.23 17.24 o 7 4 2 1.37 0.00 15.85 o 8 4 2 283.31 313.85 32.32 o 9 4 2 36.86 52.78 21.65 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