#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/48/2204879.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_2204879_Fobs loop_ _publ_author_name 'Wei, Yong-Qin' 'Zhou, Zhang-Feng' 'Zhuang, Bo-Tao' 'Wu, Ke-Chen' 'Liu, Cai-Ping' 'Zhang, Ming-Xi' _publ_section_title ; The mixed-ligand copper(II) complex (2,2'-bipyridine)[1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(piperazin-4-ium-1-yl)quinoline-3-carboxylato]nitratocopper(II) nitrate dihydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m66 _journal_page_last m68 _journal_volume 61 _journal_year 2005 _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 93.173 _cell_angle_gamma 90.000 _cell_length_a 13.9080 _cell_length_b 13.8441 _cell_length_c 14.4835 _exptl_crystal_F_000 1444.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file dn6179Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 14 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.12 _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 17540.94 18814.55 80.24 o 4 0 0 4136.01 4196.08 64.63 o 6 0 0 14150.34 14385.00 143.92 o 8 0 0 8750.27 8995.69 97.33 o 10 0 0 128.63 140.25 18.44 o 12 0 0 1.24 34.18 14.18 o 14 0 0 3028.89 3286.57 109.57 o 16 0 0 1016.81 1053.08 76.28 o 1 1 0 7178.96 8000.66 38.32 o 2 1 0 22237.97 23004.63 145.59 o 3 1 0 197.92 182.78 7.50 o 4 1 0 9967.00 10041.58 57.09 o 5 1 0 9991.30 10436.07 128.40 o 6 1 0 1657.98 1498.56 23.72 o 7 1 0 12681.58 14454.80 105.35 o 8 1 0 716.46 715.48 17.77 o 9 1 0 1353.44 1341.30 25.84 o 10 1 0 2422.22 2238.84 34.42 o 11 1 0 3.13 5.97 16.08 o 12 1 0 805.33 771.49 22.17 o 13 1 0 4.61 9.20 7.50 o 14 1 0 918.64 882.67 34.69 o 15 1 0 2521.09 2826.51 75.46 o 16 1 0 104.76 188.35 25.32 o 1 2 0 441.19 439.68 5.43 o 3 2 0 2082.77 2031.34 23.16 o 4 2 0 3834.06 4104.50 51.12 o 5 2 0 3153.23 2867.83 36.57 o 6 2 0 622.08 757.50 24.14 o 7 2 0 416.24 392.04 12.59 o 8 2 0 22.59 23.10 7.13 o 9 2 0 4.15 15.92 6.37 o 10 2 0 1174.94 1083.94 27.70 o 11 2 0 1411.58 1440.63 31.32 o 12 2 0 25.44 29.04 13.01 o 13 2 0 4707.77 4782.56 94.51 o 14 2 0 282.46 270.10 23.80 o 15 2 0 544.77 575.92 50.44 o 16 2 0 308.08 244.35 35.75 o 1 3 0 12787.00 13594.09 46.43 o 2 3 0 75.84 114.65 10.28 o 3 3 0 4676.68 5023.57 47.28 o 4 3 0 3263.37 3104.59 33.42 o 5 3 0 1086.47 979.47 20.22 o 6 3 0 3695.06 4372.58 50.47 o 7 3 0 1325.30 1289.65 30.16 o 8 3 0 19.41 20.00 5.84 o 9 3 0 4770.71 4775.13 55.24 o 10 3 0 208.64 179.99 13.42 o 11 3 0 3129.84 3121.58 50.33 o 12 3 0 1604.72 1512.85 29.16 o 13 3 0 126.07 129.81 16.86 o 14 3 0 171.47 188.22 24.62 o 15 3 0 729.95 752.63 75.78 o 16 3 0 258.52 306.27 38.82 o 0 4 0 1313.51 1351.11 17.99 o 1 4 0 61182.05 65362.67 276.05 o 2 4 0 14295.25 14330.67 54.11 o 3 4 0 132.71 102.68 6.58 o 4 4 0 368.21 376.63 10.94 o 5 4 0 1073.66 1132.97 18.85 o 6 4 0 6187.59 6047.42 70.27 o 7 4 0 104.19 82.30 8.01 o 8 4 0 5894.10 5615.76 55.65 o 9 4 0 821.79 784.61 20.01 o 10 4 0 2918.24 2870.69 41.14 o 11 4 0 679.42 676.06 21.30 o 12 4 0 69.72 80.75 15.04 o 13 4 0 184.71 152.20 19.98 o 14 4 0 139.89 205.18 20.60 o 15 4 0 620.95 551.82 25.18 o 16 4 0 1361.75 1484.29 46.16 o 1 5 0 986.87 959.93 15.98 o 2 5 0 718.75 653.93 11.77 o 3 5 0 368.05 369.46 9.87 o 4 5 0 173.67 114.87 6.81 o 5 5 0 3784.48 3853.75 42.81 o 6 5 0 5574.58 5994.68 50.77 o 7 5 0 3028.55 2892.13 40.29 o 8 5 0 1335.85 1394.85 27.30 o 9 5 0 2291.57 2261.53 33.25 o 10 5 0 854.39 855.84 22.89 o 11 5 0 3181.67 3185.71 48.37 o 12 5 0 7.42 24.52 11.58 o 13 5 0 159.69 173.92 16.19 o 14 5 0 466.50 474.10 24.21 o 15 5 0 1142.17 1080.25 34.25 o 0 6 0 5843.61 5910.46 130.56 o 1 6 0 4880.41 4843.11 48.31 o 2 6 0 1751.83 1787.36 21.89 o 3 6 0 2892.71 2817.68 31.23 o 4 6 0 1488.92 1437.54 24.10 o 5 6 0 9239.58 9517.71 60.18 o 6 6 0 2202.87 2267.90 30.63 o 7 6 0 12822.17 13458.21 122.59 o 8 6 0 34.34 27.73 9.94 o 9 6 0 602.06 576.78 19.01 o 10 6 0 548.29 526.48 18.58 o 11 6 0 2438.61 2319.08 39.28 o 12 6 0 3.85 16.24 12.90 o 13 6 0 363.64 366.93 22.42 o 14 6 0 374.70 360.10 33.69 o 15 6 0 208.97 254.01 21.93 o 1 7 0 33.00 45.55 9.02 o 2 7 0 3224.31 3124.30 31.80 o 3 7 0 7.82 14.14 5.89 o 4 7 0 2136.32 1943.07 29.97 o 5 7 0 1321.01 1204.48 20.04 o 6 7 0 3659.73 3510.54 41.20 o 7 7 0 69.13 79.01 11.07 o 8 7 0 749.45 733.50 19.76 o 9 7 0 409.19 405.35 17.96 o 10 7 0 36.76 30.67 7.30 o 11 7 0 643.59 685.42 30.72 o 12 7 0 4915.11 5033.68 59.14 o 13 7 0 362.67 359.07 21.17 o 14 7 0 163.57 184.38 18.41 o 0 8 0 18220.06 21197.02 180.79 o 1 8 0 1474.15 1457.84 37.39 o 2 8 0 2409.01 2256.12 27.12 o 3 8 0 3534.62 3675.69 33.17 o 4 8 0 462.95 439.86 13.06 o 5 8 0 11.62 13.59 5.72 o 6 8 0 257.01 199.19 11.26 o 7 8 0 77.42 89.11 9.71 o 8 8 0 2681.28 2455.08 39.28 o 9 8 0 43.20 42.44 8.66 o 10 8 0 1327.26 1301.50 46.14 o 11 8 0 1371.08 1399.53 33.51 o 12 8 0 801.57 740.31 28.11 o 13 8 0 814.85 869.92 31.68 o 14 8 0 169.32 169.09 18.36 o 1 9 0 24.28 11.74 9.28 o 2 9 0 4590.35 4883.24 66.64 o 3 9 0 3830.20 3957.37 47.58 o 4 9 0 625.41 634.83 15.97 o 5 9 0 1649.32 1693.12 25.60 o 6 9 0 852.08 780.08 19.28 o 7 9 0 23.05 27.09 8.42 o 8 9 0 241.27 222.53 13.29 o 9 9 0 1121.34 1073.46 23.82 o 10 9 0 474.92 529.57 29.01 o 11 9 0 1065.96 1039.43 32.02 o 12 9 0 555.14 549.33 23.63 o 13 9 0 1102.43 1087.16 35.60 o 0 10 0 6962.76 7583.48 123.95 o 1 10 0 89.22 68.92 11.39 o 2 10 0 320.83 319.27 18.23 o 3 10 0 6946.38 6983.75 63.98 o 4 10 0 21.57 18.94 6.38 o 5 10 0 5861.91 5924.86 79.13 o 6 10 0 162.36 164.59 12.64 o 7 10 0 2.11 16.05 6.55 o 8 10 0 212.77 213.98 13.21 o 9 10 0 622.00 615.54 21.96 o 10 10 0 72.96 81.62 14.94 o 11 10 0 3819.36 3852.23 54.07 o 12 10 0 0.19 7.83 13.06 o 13 10 0 969.58 1011.75 35.16 o 1 11 0 88.70 104.31 15.01 o 2 11 0 1155.14 1154.06 23.24 o 3 11 0 564.12 530.36 15.72 o 4 11 0 3319.92 3280.29 44.24 o 5 11 0 17.30 20.93 6.99 o 6 11 0 1483.05 1423.11 25.55 o 7 11 0 429.38 424.04 16.78 o 8 11 0 24.70 24.76 10.18 o 9 11 0 186.97 173.75 14.24 o 10 11 0 2697.27 2757.97 54.10 o 11 11 0 940.27 915.59 36.70 o 12 11 0 1354.69 1402.63 37.17 o 0 12 0 4285.95 4511.98 105.53 o 1 12 0 2669.40 2730.75 75.22 o 2 12 0 1110.58 1050.37 32.66 o 3 12 0 222.93 221.46 21.43 o 4 12 0 186.55 185.24 17.80 o 5 12 0 1696.42 1626.16 42.45 o 6 12 0 326.14 286.57 16.90 o 7 12 0 20.86 20.92 8.03 o 8 12 0 357.23 402.93 23.27 o 9 12 0 493.38 490.64 28.43 o 10 12 0 931.07 955.91 37.03 o 11 12 0 507.35 547.12 31.90 o 1 13 0 792.77 832.51 39.00 o 2 13 0 136.17 163.51 15.47 o 3 13 0 145.78 183.54 18.16 o 4 13 0 623.66 603.70 26.80 o 5 13 0 44.50 57.79 15.00 o 6 13 0 644.34 613.78 35.45 o 7 13 0 1255.45 1226.39 40.68 o 8 13 0 422.95 372.98 58.51 o 9 13 0 704.88 731.80 47.60 o 10 13 0 404.69 431.08 39.97 o 0 14 0 88.48 112.62 49.88 o 1 14 0 170.73 129.64 25.76 o 2 14 0 194.82 232.59 20.39 o 3 14 0 1197.84 1226.15 36.82 o 4 14 0 0.04 22.38 11.12 o 5 14 0 1466.55 1592.81 45.99 o 6 14 0 90.71 120.62 18.86 o 7 14 0 320.82 303.98 25.42 o 8 14 0 138.07 137.93 70.93 o 1 15 0 128.64 144.09 20.71 o 2 15 0 723.96 723.38 33.94 o 3 15 0 1357.67 1301.92 58.20 o 4 15 0 1866.76 1885.93 48.34 o 5 15 0 17.96 35.36 12.52 o 6 15 0 6.11 15.43 7.50 o 0 16 0 5605.69 5547.38 112.49 o 1 16 0 47.44 39.66 11.82 o 2 16 0 212.16 209.06 29.25 o 3 16 0 78.47 88.96 16.25 o -15 0 1 2463.08 2281.07 96.52 o -13 0 1 45.38 68.78 15.30 o -11 0 1 517.97 542.49 27.04 o -9 0 1 11885.41 11798.25 123.17 o -7 0 1 12053.90 12667.26 132.71 o -5 0 1 2271.36 2369.95 41.39 o -3 0 1 3660.67 3484.96 40.57 o 1 0 1 11658.24 12554.71 49.43 o 3 0 1 60396.07 60753.96 357.15 o 5 0 1 30.44 24.04 8.36 o 7 0 1 3078.68 2853.55 58.20 o 9 0 1 6111.57 5845.27 84.59 o 11 0 1 754.74 780.27 33.03 o 13 0 1 3834.92 3243.98 62.35 o 15 0 1 168.02 212.68 43.11 o -16 1 1 1597.24 1762.31 67.81 o -15 1 1 53.69 83.03 23.75 o -14 1 1 1227.16 1329.40 60.75 o -13 1 1 348.11 342.44 21.14 o -12 1 1 1174.92 1146.82 25.28 o -11 1 1 1570.89 1615.05 28.42 o -10 1 1 1644.53 1649.26 26.41 o -9 1 1 565.68 617.59 19.44 o -8 1 1 707.45 588.68 15.48 o -7 1 1 603.05 593.75 14.94 o -6 1 1 350.06 492.01 12.57 o -5 1 1 1816.66 1629.91 18.68 o -4 1 1 2551.26 2376.33 25.05 o -3 1 1 1506.82 1651.36 18.42 o -2 1 1 8205.24 8052.28 82.92 o -1 1 1 2584.12 2779.61 22.31 o 0 1 1 17588.92 18666.60 73.69 o 2 1 1 803.66 912.24 12.13 o 4 1 1 1369.59 1311.84 20.46 o 5 1 1 605.32 664.19 14.15 o 6 1 1 33029.21 37487.38 260.42 o 7 1 1 9966.78 10444.89 96.33 o 8 1 1 11130.55 11562.45 78.67 o 9 1 1 237.77 255.78 13.49 o 10 1 1 591.24 549.87 19.53 o 11 1 1 1167.52 1123.49 28.21 o 12 1 1 32.55 27.10 12.41 o 13 1 1 39.90 35.38 14.18 o 14 1 1 907.53 799.74 36.52 o 15 1 1 606.59 674.71 43.01 o 16 1 1 588.05 536.08 76.28 o -16 2 1 169.84 190.96 31.39 o -15 2 1 603.20 597.96 43.55 o -14 2 1 1208.76 1270.61 37.55 o -13 2 1 1197.05 1124.05 33.67 o -12 2 1 1633.13 1653.61 42.70 o -11 2 1 592.72 618.12 26.30 o -10 2 1 3883.08 3818.54 49.11 o -9 2 1 523.52 485.47 15.65 o -8 2 1 824.82 933.91 18.31 o -7 2 1 15.66 28.80 7.21 o -6 2 1 5910.77 6353.76 72.67 o -5 2 1 244.38 193.60 6.25 o -4 2 1 530.82 421.74 7.95 o -3 2 1 259.21 308.79 7.92 o -2 2 1 10136.77 9597.31 46.59 o -1 2 1 274.83 314.17 5.13 o 0 2 1 3601.82 3859.47 31.03 o 1 2 1 437.38 476.47 5.78 o 2 2 1 8095.62 8370.34 76.40 o 3 2 1 353.00 306.51 9.73 o 4 2 1 9561.01 9289.19 45.68 o 5 2 1 9030.59 9629.79 93.02 o 6 2 1 9675.41 9790.13 75.94 o 7 2 1 1715.91 1638.72 27.36 o 8 2 1 40.60 34.50 7.94 o 9 2 1 870.62 871.68 21.64 o 10 2 1 509.19 490.99 18.32 o 11 2 1 60.22 57.34 12.58 o 12 2 1 2259.50 2182.41 43.27 o 13 2 1 268.60 181.79 17.00 o 14 2 1 1587.11 1730.33 42.85 o 15 2 1 1.53 17.82 18.43 o 16 2 1 49.14 66.50 22.30 o -16 3 1 788.40 852.59 53.75 o -15 3 1 255.76 260.36 32.92 o -14 3 1 633.27 672.87 43.44 o -13 3 1 3112.24 3121.41 53.90 o -12 3 1 623.41 596.28 26.04 o -11 3 1 132.73 131.48 14.27 o -10 3 1 482.19 479.69 19.03 o -9 3 1 3486.66 3546.26 44.19 o -8 3 1 3652.20 3619.25 40.67 o -7 3 1 3136.77 3347.12 39.39 o -6 3 1 2429.79 2674.05 42.30 o -5 3 1 667.62 736.43 14.63 o -4 3 1 5.21 6.06 3.57 o -3 3 1 4191.43 3871.46 33.69 o -2 3 1 3422.78 3304.66 37.49 o -1 3 1 5132.00 5239.70 90.89 o 0 3 1 5019.25 5268.53 36.48 o 1 3 1 203.56 245.99 7.00 o 2 3 1 334.47 445.54 9.37 o 3 3 1 314.65 293.17 8.94 o 4 3 1 137.94 125.63 11.47 o 5 3 1 4166.02 3956.84 41.02 o 6 3 1 2445.41 2708.73 41.03 o 7 3 1 321.34 406.53 14.77 o 8 3 1 1342.21 1305.80 31.07 o 9 3 1 548.96 521.39 19.33 o 10 3 1 544.95 586.47 26.39 o 11 3 1 460.54 471.75 22.88 o 12 3 1 1565.23 1579.09 30.33 o 13 3 1 838.64 803.13 38.53 o 14 3 1 879.90 876.80 32.72 o 15 3 1 416.73 464.12 41.08 o 16 3 1 1254.38 1281.90 63.10 o -16 4 1 38.08 27.22 11.28 o -15 4 1 1964.88 2167.54 68.40 o -14 4 1 388.70 411.39 27.65 o -13 4 1 385.60 463.94 67.33 o -12 4 1 261.64 227.85 18.65 o -11 4 1 7.56 21.21 7.29 o -10 4 1 1939.23 1925.83 47.57 o -9 4 1 3030.96 2907.14 39.01 o -8 4 1 37.68 38.87 9.50 o -7 4 1 3974.52 3739.40 51.66 o -6 4 1 2913.76 2914.22 38.06 o -5 4 1 4294.60 4086.26 42.40 o -4 4 1 434.15 332.38 10.12 o -3 4 1 17.05 28.29 7.48 o -2 4 1 21382.53 21878.16 81.91 o -1 4 1 69230.49 72044.18 197.17 o 1 4 1 34954.88 37100.05 135.46 o 2 4 1 10821.03 11164.46 47.78 o 3 4 1 90.73 149.56 7.13 o 4 4 1 4852.56 5013.70 50.91 o 5 4 1 4268.07 4343.70 45.25 o 6 4 1 230.06 249.35 10.71 o 7 4 1 11563.01 11416.17 116.10 o 8 4 1 15.38 14.23 9.70 o 9 4 1 2263.50 2115.18 32.12 o 10 4 1 153.62 178.61 12.50 o 11 4 1 3113.92 2961.01 46.69 o 12 4 1 3449.25 3267.16 47.00 o 13 4 1 43.06 37.75 10.94 o 14 4 1 1.38 20.95 7.94 o 15 4 1 2409.15 2406.68 46.29 o -15 5 1 7.91 4.19 10.18 o -14 5 1 1548.77 1503.84 36.66 o -13 5 1 4.27 19.77 9.53 o -12 5 1 58.76 75.66 12.39 o -11 5 1 554.05 542.97 22.64 o -10 5 1 91.75 94.78 10.96 o -9 5 1 935.80 825.05 18.68 o -8 5 1 3461.74 3306.27 38.93 o -7 5 1 3208.29 3433.64 34.33 o -6 5 1 8305.51 8229.41 77.17 o -5 5 1 7609.78 7755.76 86.10 o -4 5 1 510.09 519.03 12.55 o -3 5 1 13150.40 13376.88 84.83 o -2 5 1 3887.23 4067.13 40.75 o -1 5 1 31.49 30.02 4.55 o 0 5 1 9037.86 9165.60 39.24 o 1 5 1 44244.49 48806.57 270.04 o 2 5 1 6727.48 7154.32 46.52 o 3 5 1 990.02 982.05 16.10 o 4 5 1 1.33 3.95 5.54 o 5 5 1 4869.93 5014.96 46.28 o 6 5 1 2713.90 2749.27 34.17 o 7 5 1 3073.05 3500.68 38.11 o 8 5 1 3518.52 3490.18 41.15 o 9 5 1 456.11 413.44 16.84 o 10 5 1 2698.62 2752.08 43.21 o 11 5 1 229.88 215.80 14.33 o 12 5 1 485.91 512.02 23.46 o 13 5 1 412.68 375.88 21.50 o 14 5 1 27.09 36.54 10.78 o 15 5 1 65.91 88.37 12.32 o -15 6 1 0.70 36.23 13.21 o -14 6 1 459.42 519.89 26.09 o -13 6 1 167.58 167.73 15.47 o -12 6 1 3564.72 3677.96 54.32 o -11 6 1 1768.47 1767.20 35.28 o -10 6 1 2532.43 2543.08 56.44 o -9 6 1 659.47 653.13 19.58 o -8 6 1 60.81 45.29 9.41 o -7 6 1 420.98 394.64 15.15 o -6 6 1 4067.53 3917.16 42.76 o -5 6 1 472.88 456.02 13.89 o -4 6 1 16945.02 17716.63 100.80 o -3 6 1 260.58 250.70 8.96 o -2 6 1 865.63 782.86 17.47 o -1 6 1 83.83 77.66 4.62 o 0 6 1 2049.91 2387.74 28.23 o 1 6 1 819.63 878.16 11.59 o 2 6 1 5169.25 5117.95 37.72 o 3 6 1 880.75 890.44 16.46 o 4 6 1 4442.20 4397.89 42.85 o 5 6 1 848.84 886.56 20.02 o 6 6 1 3312.75 3324.66 35.47 o 7 6 1 39.75 25.24 7.03 o 8 6 1 1671.64 1556.57 28.90 o 9 6 1 98.75 69.70 11.78 o 10 6 1 1688.05 1534.80 28.20 o 11 6 1 89.06 91.38 10.22 o 12 6 1 1496.25 1625.57 36.94 o 13 6 1 11.97 22.28 11.71 o 14 6 1 2058.85 1971.60 43.30 o 15 6 1 43.99 52.23 15.32 o -14 7 1 228.96 232.01 22.09 o -13 7 1 98.26 103.11 11.38 o -12 7 1 0.15 28.51 11.62 o -11 7 1 231.29 231.28 17.67 o -10 7 1 62.20 71.79 14.18 o -9 7 1 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