#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217584.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_2217584_Fobs loop_ _publ_author_name 'Zhu, Jie' 'Yin, Xian-Hong' 'Wei, Ya-Yan' 'Qin, Ru-Wen' 'Lin, Cui-Wu' 'Nong, Hong-Feng' _publ_section_title ; Nitrato(1,10-phenanthroline)(1H-1,2,4-triazole-3-carboxylato)copper(II) ; _journal_coeditor_code LH2590 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m392 _journal_volume 64 _journal_year 2008 _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 107.416 _cell_angle_gamma 90.000 _cell_length_a 12.3779 _cell_length_b 12.6444 _cell_length_c 10.0196 _exptl_crystal_F_000 844.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file lh2590Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071231h in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 513.78 _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 4916.62 4741.01 97.71 o 2 0 0 8662.77 8055.22 163.34 o 3 0 0 466.76 571.51 11.10 o 4 0 0 2349.14 2189.73 34.26 o 5 0 0 3592.80 3576.26 54.02 o 6 0 0 2038.22 1873.79 68.56 o 7 0 0 745.69 796.42 52.39 o 8 0 0 5371.52 5610.22 132.23 o 9 0 0 3259.20 3529.08 94.07 o 10 0 0 5.31 25.28 15.07 o 11 0 0 485.13 460.68 32.08 o 12 0 0 153.99 178.68 25.53 o 13 0 0 296.94 318.47 33.30 o 14 0 0 254.10 283.46 33.30 o 1 1 0 19.32 25.02 1.42 o 2 1 0 1516.38 1475.74 16.17 o 3 1 0 7552.73 7545.47 117.93 o 4 1 0 2227.74 2225.46 24.77 o 5 1 0 102.12 114.45 4.10 o 6 1 0 25.92 19.77 2.55 o 7 1 0 178.02 159.93 7.37 o 8 1 0 23.33 1.10 7.81 o 9 1 0 130.66 124.63 19.69 o 10 1 0 148.90 187.79 16.31 o 11 1 0 27.18 0.69 9.54 o 12 1 0 4.96 -4.42 11.34 o 13 1 0 6.40 -15.87 14.95 o 14 1 0 20.11 12.69 13.01 o 0 2 0 11078.60 12241.17 192.92 o 1 2 0 36.24 34.38 1.62 o 2 2 0 1607.98 1573.01 30.69 o 3 2 0 18.57 23.37 2.34 o 4 2 0 299.68 318.92 6.39 o 5 2 0 2560.14 2358.63 26.96 o 6 2 0 2862.55 2658.04 30.48 o 7 2 0 481.54 458.33 9.04 o 8 2 0 3521.87 3617.89 65.91 o 9 2 0 572.62 538.76 21.22 o 10 2 0 6.70 -2.83 8.75 o 11 2 0 876.24 914.92 38.28 o 12 2 0 303.74 281.39 20.07 o 13 2 0 252.02 283.07 21.39 o 1 3 0 13845.24 14010.42 126.54 o 2 3 0 3896.08 4319.70 43.30 o 3 3 0 600.43 667.25 11.53 o 4 3 0 1577.16 1582.55 20.31 o 5 3 0 1072.92 1034.58 14.85 o 6 3 0 153.95 147.44 6.05 o 7 3 0 647.31 647.67 13.72 o 8 3 0 62.51 67.78 9.88 o 10 3 0 669.01 612.38 47.64 o 11 3 0 253.40 232.53 18.05 o 12 3 0 236.94 243.91 20.62 o 13 3 0 76.66 90.56 16.95 o 0 4 0 5615.46 5620.50 60.92 o 1 4 0 8512.30 8853.68 71.02 o 2 4 0 24.46 11.95 1.89 o 3 4 0 216.35 145.53 4.44 o 4 4 0 880.33 907.05 12.70 o 5 4 0 1423.19 1368.42 30.85 o 6 4 0 6563.81 6581.83 69.38 o 7 4 0 27.02 18.07 4.10 o 8 4 0 754.66 676.90 22.77 o 9 4 0 921.48 933.72 36.11 o 10 4 0 26.96 11.86 9.73 o 11 4 0 95.08 107.69 18.72 o 12 4 0 29.09 16.73 12.74 o 13 4 0 29.82 11.19 27.71 o 1 5 0 5322.02 5169.95 43.84 o 2 5 0 1602.33 1563.38 18.83 o 3 5 0 6282.29 6833.18 79.03 o 4 5 0 8031.80 8598.41 105.55 o 5 5 0 170.18 112.43 5.24 o 6 5 0 47.20 26.14 3.74 o 7 5 0 1763.16 1731.44 29.52 o 8 5 0 476.79 476.18 20.02 o 9 5 0 2.64 -2.58 7.99 o 10 5 0 220.60 191.09 17.36 o 11 5 0 100.43 133.87 15.47 o 12 5 0 2190.33 2263.43 208.50 o 13 5 0 200.30 227.03 24.44 o 0 6 0 3377.24 3529.65 49.34 o 1 6 0 2918.68 3136.99 33.79 o 2 6 0 157.57 133.16 6.25 o 3 6 0 3759.76 4052.79 56.31 o 4 6 0 992.96 1043.84 12.91 o 5 6 0 107.90 82.90 4.56 o 6 6 0 12.09 -5.66 3.78 o 7 6 0 411.65 399.16 9.75 o 8 6 0 1368.62 1313.78 59.79 o 9 6 0 365.29 386.16 19.51 o 10 6 0 5.94 -9.06 9.24 o 11 6 0 41.42 52.10 13.06 o 12 6 0 269.53 273.47 30.75 o 1 7 0 4310.43 4392.37 45.92 o 2 7 0 2749.26 2793.58 36.29 o 3 7 0 255.92 262.07 8.51 o 4 7 0 2560.15 2426.16 55.99 o 5 7 0 2887.14 2756.60 46.84 o 6 7 0 124.11 106.00 6.48 o 7 7 0 1065.08 1059.94 40.04 o 8 7 0 12.14 2.48 9.01 o 9 7 0 986.62 995.00 39.75 o 10 7 0 847.74 862.51 30.66 o 11 7 0 2.36 -7.22 10.47 o 12 7 0 212.44 205.09 20.80 o 0 8 0 1.12 3.16 9.00 o 1 8 0 89.41 92.32 6.27 o 2 8 0 1.01 -6.12 4.08 o 3 8 0 78.65 67.07 5.70 o 4 8 0 6.46 2.13 4.27 o 5 8 0 333.81 305.32 18.10 o 6 8 0 82.10 75.11 6.57 o 7 8 0 2.79 -2.42 4.97 o 8 8 0 240.53 235.24 17.91 o 9 8 0 0.61 -12.40 9.73 o 10 8 0 84.94 45.46 14.10 o 11 8 0 3.84 -16.92 20.66 o 1 9 0 1305.42 1274.89 38.28 o 2 9 0 2157.28 2115.66 37.44 o 3 9 0 288.40 255.56 9.78 o 4 9 0 4499.00 4600.57 132.83 o 5 9 0 2097.15 2036.31 39.02 o 6 9 0 359.78 338.36 11.14 o 7 9 0 2198.74 2147.44 46.43 o 8 9 0 276.86 259.57 17.44 o 9 9 0 160.54 149.68 15.98 o 10 9 0 224.57 237.34 20.02 o 11 9 0 39.90 26.86 13.72 o 0 10 0 2537.58 2500.91 68.54 o 1 10 0 5.39 7.85 7.98 o 2 10 0 152.77 139.36 10.39 o 3 10 0 1379.40 1367.14 27.47 o 4 10 0 5.70 -3.20 5.47 o 5 10 0 116.40 117.98 8.13 o 6 10 0 4.63 -4.07 5.63 o 7 10 0 106.27 86.06 7.99 o 8 10 0 13.70 3.94 9.70 o 9 10 0 37.44 15.24 12.52 o 10 10 0 69.57 42.53 13.87 o 1 11 0 222.49 266.39 17.05 o 2 11 0 73.63 87.29 10.25 o 3 11 0 551.82 561.79 18.23 o 4 11 0 3139.69 3129.41 71.77 o 5 11 0 875.95 878.73 22.93 o 6 11 0 2.15 -2.37 8.07 o 7 11 0 273.80 283.09 15.17 o 8 11 0 2.19 -8.51 15.80 o 9 11 0 226.80 246.48 24.92 o 0 12 0 800.23 820.74 39.38 o 1 12 0 10.58 -14.83 9.93 o 2 12 0 352.80 310.97 19.39 o 3 12 0 423.64 438.33 17.64 o 4 12 0 7.16 -5.42 8.45 o 5 12 0 504.05 468.86 18.12 o 6 12 0 503.46 464.74 22.44 o 7 12 0 185.93 173.51 14.02 o 8 12 0 312.12 289.30 30.14 o 1 13 0 879.39 855.90 29.05 o 2 13 0 1173.83 1168.78 34.09 o 3 13 0 3.48 -0.69 8.75 o 4 13 0 687.02 679.15 30.98 o 5 13 0 311.88 327.46 16.46 o 6 13 0 74.93 77.18 12.51 o 7 13 0 434.43 436.99 24.13 o 0 14 0 1376.64 1357.26 55.18 o 1 14 0 649.48 624.78 26.55 o 2 14 0 25.80 12.08 12.28 o 3 14 0 244.83 251.92 26.26 o 4 14 0 15.11 1.39 9.50 o 5 14 0 207.96 226.12 16.60 o 1 15 0 473.66 514.49 27.72 o -14 1 1 391.64 354.51 23.53 o -13 1 1 2.35 -16.16 11.28 o -12 1 1 511.72 516.62 23.72 o -11 1 1 15.76 15.54 10.91 o -10 1 1 72.90 76.90 11.34 o -9 1 1 1774.42 1706.46 39.44 o -8 1 1 5219.06 5269.75 70.34 o -7 1 1 2834.16 2886.97 33.55 o -6 1 1 6816.26 6509.81 98.73 o -5 1 1 2.69 6.97 2.21 o -4 1 1 871.35 837.20 11.65 o -3 1 1 10364.89 10460.19 102.51 o -2 1 1 1.41 3.40 1.27 o -1 1 1 9983.28 10717.75 123.04 o 0 1 1 19680.07 20316.75 505.89 o 1 1 1 184.59 188.43 3.48 o 2 1 1 26155.15 26543.03 258.08 o 3 1 1 893.67 793.58 13.09 o 4 1 1 719.79 805.61 13.24 o 5 1 1 5573.11 5063.64 62.43 o 6 1 1 837.65 790.83 27.84 o 7 1 1 1242.22 1205.10 29.82 o 8 1 1 1195.01 1174.34 31.11 o 9 1 1 1430.57 1514.39 44.25 o 10 1 1 1645.46 1740.88 95.78 o 11 1 1 718.82 760.66 28.95 o 12 1 1 79.54 64.69 14.76 o 13 1 1 69.89 70.75 15.11 o -14 2 1 27.33 14.90 13.28 o -13 2 1 486.83 471.35 24.53 o -12 2 1 0.36 -13.21 9.55 o -11 2 1 3.57 -12.54 8.75 o -10 2 1 25.02 24.83 9.55 o -9 2 1 0.25 -4.87 7.29 o -8 2 1 351.15 320.55 8.84 o -7 2 1 36.93 30.38 4.32 o -6 2 1 207.52 200.20 6.46 o -5 2 1 2549.22 2521.64 28.93 o -4 2 1 83.59 57.02 3.21 o -3 2 1 794.04 720.88 11.76 o -2 2 1 1649.68 1814.72 58.60 o -1 2 1 299.00 332.56 15.64 o 0 2 1 5175.39 5725.91 55.83 o 1 2 1 19.75 26.89 2.91 o 2 2 1 2014.26 2118.71 26.09 o 3 2 1 18.45 27.82 2.28 o 4 2 1 5.28 1.10 1.84 o 5 2 1 231.73 240.01 5.80 o 6 2 1 809.48 710.83 18.21 o 7 2 1 318.95 299.33 14.61 o 8 2 1 77.16 40.90 9.37 o 9 2 1 19.42 20.06 14.59 o 10 2 1 143.88 175.14 53.60 o 11 2 1 6.40 -5.13 10.14 o 12 2 1 7.48 -6.72 11.04 o 13 2 1 0.46 -15.87 11.58 o -14 3 1 199.54 234.98 22.34 o -13 3 1 107.82 94.35 16.74 o -12 3 1 854.90 833.61 30.94 o -11 3 1 421.90 429.69 21.23 o -10 3 1 365.25 344.95 18.99 o -9 3 1 3317.44 3229.63 122.63 o -8 3 1 2427.70 2411.49 52.65 o -7 3 1 744.61 697.55 12.73 o -6 3 1 2557.27 2367.10 63.99 o -5 3 1 264.68 241.68 6.84 o -4 3 1 65.35 51.04 3.89 o -3 3 1 3926.94 3876.25 136.20 o -2 3 1 1184.52 1290.52 21.85 o -1 3 1 8990.05 8781.74 184.94 o 0 3 1 6511.68 6707.40 65.54 o 1 3 1 884.71 924.34 11.72 o 2 3 1 2130.26 1985.98 18.68 o 3 3 1 6533.10 6261.40 57.31 o 4 3 1 215.78 194.87 7.47 o 5 3 1 3982.44 3897.48 42.27 o 6 3 1 6.96 7.25 2.94 o 7 3 1 746.84 744.11 23.20 o 8 3 1 1144.87 1058.63 29.12 o 9 3 1 39.65 32.81 10.31 o 10 3 1 333.15 387.72 28.21 o 11 3 1 1047.39 1132.68 45.47 o 12 3 1 39.12 26.65 14.46 o 13 3 1 184.78 177.06 19.67 o -13 4 1 9.29 -3.46 14.22 o -12 4 1 17.84 1.70 11.00 o -11 4 1 108.73 122.22 29.90 o -10 4 1 334.35 310.90 17.95 o -9 4 1 107.96 111.58 13.41 o -8 4 1 962.89 973.56 18.81 o -7 4 1 2202.78 2202.86 28.44 o -6 4 1 1402.15 1562.38 29.86 o -5 4 1 1802.90 1691.92 25.30 o -4 4 1 1449.91 1363.32 30.02 o -3 4 1 978.93 1111.64 17.68 o -2 4 1 7687.05 7692.15 215.95 o -1 4 1 605.05 668.21 12.12 o 0 4 1 7970.48 8272.53 94.91 o 1 4 1 1221.93 1120.89 14.28 o 2 4 1 1628.25 1580.11 16.06 o 3 4 1 589.67 676.19 8.99 o 4 4 1 2231.70 2124.74 26.81 o 5 4 1 46.69 49.00 3.66 o 6 4 1 1894.02 1885.04 24.42 o 7 4 1 294.49 242.12 14.71 o 8 4 1 487.30 521.88 31.00 o 9 4 1 535.83 550.14 22.67 o 10 4 1 370.61 396.94 30.52 o 11 4 1 69.17 66.38 14.12 o 12 4 1 190.54 210.63 19.92 o 13 4 1 6.94 -10.02 16.41 o -13 5 1 42.46 26.08 13.13 o -12 5 1 94.75 117.14 23.95 o -11 5 1 5.36 17.71 11.55 o -10 5 1 222.40 228.97 17.82 o -9 5 1 666.74 663.88 83.75 o -8 5 1 366.69 336.28 10.60 o -7 5 1 851.14 812.88 30.21 o -6 5 1 1089.81 1055.94 32.35 o -5 5 1 46.19 57.68 3.71 o -4 5 1 1714.65 1793.88 26.76 o -3 5 1 537.64 442.41 12.76 o -2 5 1 546.40 636.14 12.90 o -1 5 1 336.63 286.82 10.87 o 0 5 1 5730.44 5721.60 68.47 o 1 5 1 415.29 404.32 6.96 o 2 5 1 2251.56 2091.85 20.91 o 3 5 1 704.96 666.07 10.44 o 4 5 1 14.23 12.18 3.13 o 5 5 1 617.23 580.76 14.17 o 6 5 1 374.01 385.73 8.67 o 7 5 1 32.96 15.19 5.52 o 8 5 1 568.61 583.27 22.67 o 9 5 1 17.38 -8.69 8.67 o 10 5 1 14.94 1.73 11.17 o 11 5 1 273.59 283.54 23.94 o 12 5 1 11.41 2.22 11.58 o -13 6 1 68.29 70.23 15.98 o -12 6 1 1623.28 1625.44 114.87 o -11 6 1 78.44 98.50 15.35 o -10 6 1 1804.10 1988.54 127.74 o -9 6 1 84.28 76.78 12.34 o -8 6 1 895.40 874.38 22.74 o -7 6 1 2854.47 2865.66 83.99 o -6 6 1 1342.55 1406.25 40.83 o -5 6 1 505.46 405.01 11.79 o -4 6 1 4994.19 5163.97 87.77 o -3 6 1 3634.60 4521.73 57.38 o -2 6 1 5908.81 6332.01 76.71 o -1 6 1 2214.10 2346.25 34.62 o 0 6 1 2881.19 2867.35 87.87 o 1 6 1 5879.44 5768.27 57.23 o 2 6 1 402.97 361.83 7.29 o 3 6 1 334.51 307.36 7.96 o 4 6 1 6477.65 6642.08 68.14 o 5 6 1 2169.61 2404.64 37.96 o 6 6 1 4036.10 4189.29 73.90 o 7 6 1 271.08 218.03 15.92 o 8 6 1 108.36 101.55 13.05 o 9 6 1 700.86 644.76 43.28 o 10 6 1 274.06 276.84 19.44 o 11 6 1 11.55 6.88 12.22 o 12 6 1 888.00 952.10 70.14 o -12 7 1 0.54 -14.71 10.91 o -11 7 1 99.39 86.77 15.87 o -10 7 1 89.87 79.62 13.58 o -9 7 1 265.04 241.39 18.10 o -8 7 1 71.38 52.38 8.62 o -7 7 1 1.30 -3.53 4.67 o -6 7 1 420.58 389.96 15.76 o -5 7 1 210.88 217.67 10.23 o -4 7 1 69.70 64.95 6.60 o -3 7 1 111.37 122.48 7.79 o -2 7 1 4.93 1.48 9.16 o -1 7 1 954.69 1042.74 23.59 o 0 7 1 3012.43 3204.41 35.62 o 1 7 1 10.97 3.36 4.19 o 2 7 1 2899.30 3034.72 34.18 o 3 7 1 584.73 607.55 11.68 o 4 7 1 0.31 -3.51 3.48 o 5 7 1 194.86 188.75 10.29 o 6 7 1 69.49 64.00 7.11 o 7 7 1 373.64 385.95 18.73 o 8 7 1 85.07 86.42 12.98 o 9 7 1 9.20 3.51 11.08 o 10 7 1 37.70 34.00 12.78 o 11 7 1 62.16 43.67 30.02 o 12 7 1 35.22 20.82 13.70 o -12 8 1 113.98 105.43 17.95 o -11 8 1 15.32 -3.17 12.02 o -10 8 1 298.64 279.94 40.23 o -9 8 1 23.54 -2.20 9.41 o -8 8 1 1373.60 1524.45 72.33 o -7 8 1 763.89 749.65 26.39 o -6 8 1 1000.52 925.73 20.64 o -5 8 1 3799.99 3904.64 136.19 o -4 8 1 1624.68 1583.55 27.67 o -3 8 1 185.49 189.53 12.32 o -2 8 1 2738.91 2838.21 33.46 o -1 8 1 2834.11 2838.66 38.03 o 0 8 1 2576.85 2769.79 36.97 o 1 8 1 12985.93 13402.80 126.58 o 2 8 1 1334.83 1383.91 20.33 o 3 8 1 1452.17 1400.93 25.18 o 4 8 1 2856.69 2914.13 42.70 o 5 8 1 34.75 31.93 7.06 o 6 8 1 1358.82 1365.18 31.43 o 7 8 1 1581.58 1674.78 31.69 o 8 8 1 33.20 22.91 23.46 o 9 8 1 115.37 126.55 16.16 o 10 8 1 357.44 378.00 22.37 o 11 8 1 10.63 -6.07 13.98 o -11 9 1 0.04 -4.86 12.72 o -10 9 1 23.76 7.46 11.62 o -9 9 1 446.49 418.77 28.56 o -8 9 1 54.80 52.32 6.77 o -7 9 1 332.95 312.86 17.61 o -6 9 1 49.99 37.80 6.21 o -5 9 1 566.20 590.02 18.63 o -4 9 1 0.01 -5.49 4.99 o -3 9 1 12.75 11.30 5.25 o -2 9 1 256.85 249.56 9.81 o -1 9 1 311.95 274.62 11.04 o 0 9 1 11.43 8.20 5.65 o 1 9 1 65.80 56.82 7.51 o 2 9 1 1.78 -6.40 5.54 o 3 9 1 60.18 48.97 7.78 o 4 9 1 240.05 245.72 18.84 o 5 9 1 3.42 6.58 6.82 o 6 9 1 10.43 2.40 7.14 o 7 9 1 264.16 261.05 16.83 o 8 9 1 14.51 11.10 10.69 o 9 9 1 78.61 82.49 15.04 o 10 9 1 53.74 51.90 14.52 o -10 10 1 840.99 893.36 48.86 o -9 10 1 3.81 -14.25 10.99 o -8 10 1 389.56 417.75 18.30 o -7 10 1 920.26 901.45 30.49 o -6 10 1 92.71 74.74 7.64 o -5 10 1 1851.88 1890.66 39.31 o -4 10 1 850.59 834.20 16.66 o -3 10 1 11.19 7.64 5.81 o -2 10 1 1593.08 1594.80 24.16 o -1 10 1 233.18 226.07 15.41 o 0 10 1 607.86 598.96 16.01 o 1 10 1 38.14 33.10 11.97 o 2 10 1 26.71 18.83 7.18 o 3 10 1 268.53 240.52 13.60 o 4 10 1 728.34 690.28 19.25 o 5 10 1 18.25 17.84 7.73 o 6 10 1 1242.16 1257.37 40.69 o 7 10 1 704.49 759.77 60.17 o 8 10 1 179.26 203.80 18.56 o 9 10 1 332.73 343.52 21.48 o 10 10 1 83.51 80.76 19.21 o -9 11 1 366.97 364.68 22.07 o -8 11 1 607.36 543.93 38.90 o -7 11 1 182.53 153.52 10.19 o -6 11 1 142.18 148.11 9.83 o -5 11 1 1.76 -9.04 6.03 o -4 11 1 5.37 -2.34 6.23 o -3 11 1 38.44 46.53 7.54 o -2 11 1 314.32 269.26 14.00 o -1 11 1 803.82 792.16 19.84 o 0 11 1 2950.27 2980.80 56.80 o 1 11 1 22.79 17.92 10.57 o 2 11 1 3406.12 3571.59 53.79 o 3 11 1 299.35 283.74 14.38 o 4 11 1 238.40 240.78 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