#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222467.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_2222467_Fobs loop_ _publ_author_name 'Sattarzadeh, Elham' 'Mohammadnezhad, Gholamhossein' 'Amini, Mostafa M.' 'Ng, Seik Weng' _publ_section_title ; Bis(acetato-\kO)bis(\m~3~-quinolin-8-olato-\k^4^N,O:O:O)tetrakis(\m~2~-quinolin-8-olato-\k^3^N,O:O)tetrazinc(II) dihydrate ; _journal_coeditor_code TK2455 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m712 _journal_page_last m713 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 111.070 _cell_angle_beta 107.740 _cell_angle_gamma 112.579 _cell_length_a 11.3313 _cell_length_b 11.8367 _cell_length_c 13.5379 _exptl_crystal_F_000 652.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file tk2455Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.71 _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 5213.82 5844.00 132.69 o 2 0 0 2959.44 2872.34 55.25 o 3 0 0 26.39 31.40 14.90 o 4 0 0 1126.54 1034.14 53.48 o 5 0 0 449.20 435.44 40.83 o 6 0 0 172.82 203.87 16.14 o 7 0 0 912.91 950.29 47.36 o 8 0 0 2310.93 2298.61 75.81 o 9 0 0 387.47 380.43 39.24 o 10 0 0 61.67 72.17 46.12 o 11 0 0 0.63 -9.68 31.28 o -12 1 0 3.46 32.13 34.11 o -11 1 0 703.30 793.13 56.48 o -10 1 0 1343.09 1330.71 64.06 o -9 1 0 34.16 22.51 23.05 o -8 1 0 0.36 -17.44 20.10 o -7 1 0 1213.72 1231.14 49.25 o -6 1 0 262.46 219.94 22.78 o -5 1 0 1676.69 1750.03 70.63 o -4 1 0 1821.32 1917.99 46.94 o -3 1 0 2393.24 2283.61 39.48 o -2 1 0 6470.69 7132.34 220.46 o -1 1 0 9712.26 11031.10 145.57 o 0 1 0 2051.13 2196.87 43.65 o 1 1 0 116.74 158.12 5.50 o 2 1 0 236.54 205.34 15.08 o 3 1 0 1073.81 951.96 60.51 o 4 1 0 1129.78 1065.46 39.93 o 5 1 0 1992.45 2253.85 63.98 o 6 1 0 1085.75 1068.45 47.65 o 7 1 0 4507.37 4354.59 108.61 o 8 1 0 285.17 301.79 51.51 o 9 1 0 41.51 39.01 29.14 o 10 1 0 266.80 302.64 43.86 o 11 1 0 175.73 164.13 43.11 o -12 2 0 427.86 475.44 63.14 o -11 2 0 1223.19 1200.32 62.45 o -10 2 0 583.16 524.47 42.07 o -9 2 0 0.49 -4.22 19.39 o -8 2 0 2648.15 2555.33 73.59 o -7 2 0 2929.88 2993.24 83.69 o -6 2 0 32.56 43.69 14.60 o -5 2 0 116.22 102.70 13.58 o -4 2 0 5516.50 5403.73 79.06 o -3 2 0 34098.40 34472.88 536.81 o -2 2 0 642.10 714.66 40.21 o -1 2 0 610.19 607.46 15.09 o 0 2 0 18027.75 20754.18 517.82 o 1 2 0 116.34 81.75 8.26 o 2 2 0 10.47 34.82 6.73 o 3 2 0 2102.79 2062.34 59.57 o 4 2 0 413.51 386.35 36.72 o 5 2 0 35.33 16.40 18.76 o 6 2 0 3432.78 3470.94 159.94 o 7 2 0 1435.48 1434.71 62.42 o 8 2 0 12.27 8.85 26.23 o 9 2 0 254.42 350.62 74.87 o 10 2 0 228.30 265.35 46.22 o -13 3 0 1.21 -34.40 30.69 o -12 3 0 312.04 309.58 40.00 o -11 3 0 351.25 387.10 39.30 o -10 3 0 320.34 304.28 33.04 o -9 3 0 154.69 164.33 33.40 o -8 3 0 2575.47 2439.59 68.23 o -7 3 0 190.17 200.24 21.25 o -6 3 0 122.43 98.80 13.03 o -5 3 0 1790.38 1649.20 42.84 o -4 3 0 8249.43 8213.11 97.16 o -3 3 0 1220.37 1246.59 40.90 o -2 3 0 7263.74 8181.28 146.50 o -1 3 0 1832.14 1947.25 64.57 o 0 3 0 6292.87 6573.90 116.59 o 1 3 0 188.07 234.81 11.54 o 2 3 0 2642.89 2911.66 44.48 o 3 3 0 28.98 21.27 7.71 o 4 3 0 614.51 497.05 33.93 o 5 3 0 1891.85 1988.54 67.50 o 6 3 0 19.85 33.85 24.26 o 7 3 0 123.30 147.61 32.70 o 8 3 0 17.32 15.39 37.87 o 9 3 0 287.88 346.55 54.80 o -13 4 0 32.70 47.79 30.71 o -12 4 0 31.68 26.08 26.99 o -11 4 0 1177.54 1203.09 57.13 o -10 4 0 144.19 130.44 27.39 o -9 4 0 595.07 697.98 38.15 o -8 4 0 2.86 -8.48 12.72 o -7 4 0 267.48 271.48 22.56 o -6 4 0 110.73 136.59 12.84 o -5 4 0 4128.73 3994.75 56.55 o -4 4 0 6476.53 6790.29 117.75 o -3 4 0 1845.34 1970.92 37.96 o -2 4 0 1024.58 1057.50 26.53 o -1 4 0 4119.13 4284.45 67.74 o 0 4 0 315.49 276.99 35.11 o 1 4 0 17.46 -0.80 9.08 o 2 4 0 909.28 844.57 23.14 o 3 4 0 7021.74 7179.64 96.39 o 4 4 0 420.66 385.11 33.66 o 5 4 0 7.84 9.07 23.49 o 6 4 0 988.06 906.51 53.64 o 7 4 0 1038.33 935.93 59.25 o 8 4 0 82.87 88.11 36.88 o 9 4 0 156.41 115.50 62.88 o -13 5 0 99.98 66.30 42.59 o -12 5 0 1191.60 1205.16 85.35 o -11 5 0 1081.52 1132.07 54.32 o -10 5 0 12.40 5.53 13.79 o -9 5 0 140.22 140.98 16.13 o -8 5 0 3096.07 3042.04 52.72 o -7 5 0 330.40 322.25 16.35 o -6 5 0 52.14 57.08 11.98 o -5 5 0 4840.52 5125.58 97.36 o -4 5 0 7147.20 7523.23 172.63 o -3 5 0 385.36 374.89 17.99 o -2 5 0 6295.37 6612.35 162.86 o -1 5 0 1543.90 1608.07 36.84 o 0 5 0 808.57 938.71 28.87 o 1 5 0 622.80 614.31 24.64 o 2 5 0 4967.29 5006.56 84.21 o 3 5 0 1515.92 1508.86 84.54 o 4 5 0 4.01 25.72 33.54 o 5 5 0 630.92 690.75 68.98 o 6 5 0 947.76 1105.20 89.50 o 7 5 0 36.28 75.89 50.00 o 8 5 0 35.49 62.55 55.01 o -13 6 0 946.54 897.90 82.04 o -12 6 0 1144.84 953.76 77.78 o -11 6 0 168.49 168.42 36.47 o -10 6 0 28.04 24.81 13.42 o -9 6 0 371.85 411.52 35.48 o -8 6 0 3209.84 3161.24 71.63 o -7 6 0 1401.65 1467.33 37.52 o -6 6 0 1056.27 1074.10 59.31 o -5 6 0 7563.06 7432.81 174.58 o -4 6 0 3511.76 3548.78 75.75 o -3 6 0 3.49 17.97 10.78 o -2 6 0 29.23 41.28 11.93 o -1 6 0 171.85 142.11 15.43 o 0 6 0 1921.88 1965.73 46.32 o 1 6 0 925.14 914.81 32.37 o 2 6 0 245.97 269.50 28.77 o 3 6 0 1003.89 1093.23 78.78 o 4 6 0 95.42 130.38 43.37 o 5 6 0 1396.21 1500.38 101.26 o 6 6 0 139.97 110.76 52.22 o 7 6 0 4.83 -45.41 45.67 o -13 7 0 517.92 483.06 63.49 o -12 7 0 6.90 19.71 34.55 o -11 7 0 469.88 466.82 38.94 o -10 7 0 42.64 35.15 20.67 o -9 7 0 218.67 259.50 21.52 o -8 7 0 8.94 11.15 15.08 o -7 7 0 245.83 259.68 24.28 o -6 7 0 1437.46 1331.38 45.04 o -5 7 0 8945.24 8930.55 211.49 o -4 7 0 1033.10 1066.27 40.97 o -3 7 0 149.53 129.64 38.89 o -2 7 0 337.31 362.46 26.29 o -1 7 0 3526.35 3577.10 61.08 o 0 7 0 232.02 238.76 18.58 o 1 7 0 49.26 36.00 21.88 o 2 7 0 1888.12 2099.57 104.76 o 3 7 0 981.94 1023.19 80.01 o 4 7 0 400.59 273.95 56.99 o 5 7 0 34.02 -4.16 42.30 o 6 7 0 126.21 150.68 60.29 o -14 8 0 36.76 79.39 43.78 o -13 8 0 79.28 16.88 37.81 o -12 8 0 1042.81 992.76 55.36 o -11 8 0 190.61 171.19 28.94 o -10 8 0 481.87 424.62 35.07 o -9 8 0 349.57 381.73 34.63 o -8 8 0 1339.59 1332.60 107.30 o -7 8 0 6.49 -15.62 14.95 o -6 8 0 1684.46 1598.56 52.38 o -5 8 0 629.19 609.20 34.03 o -4 8 0 11.71 -8.02 15.92 o -3 8 0 705.17 729.01 37.48 o -2 8 0 1438.96 1433.70 43.88 o -1 8 0 630.78 652.63 33.06 o 0 8 0 38.43 38.23 29.79 o 1 8 0 2394.06 2212.33 106.05 o 2 8 0 2936.47 2939.40 131.05 o 3 8 0 115.27 82.27 46.65 o 4 8 0 1.40 -37.00 40.91 o 5 8 0 86.57 141.16 59.59 o -13 9 0 582.34 507.25 51.95 o -12 9 0 407.59 423.68 39.97 o -11 9 0 0.21 -30.18 20.12 o -10 9 0 2.03 -27.49 18.33 o -9 9 0 105.69 107.67 23.40 o -8 9 0 2222.20 2109.42 70.49 o -7 9 0 59.61 73.16 20.75 o -6 9 0 12.56 10.80 18.58 o -5 9 0 1028.59 1047.15 105.80 o -4 9 0 379.20 441.55 31.72 o -3 9 0 401.97 379.18 44.47 o -2 9 0 4.61 10.91 20.33 o -1 9 0 463.65 475.72 34.63 o 0 9 0 128.70 144.46 24.03 o 1 9 0 2500.29 2636.72 147.94 o 2 9 0 122.30 158.22 49.78 o 3 9 0 11.40 22.54 44.17 o 4 9 0 68.54 43.39 50.89 o -13 10 0 392.69 317.68 39.93 o -12 10 0 29.56 0.36 25.06 o -11 10 0 247.83 225.30 32.66 o -10 10 0 1621.80 1512.32 117.11 o -9 10 0 2541.54 2633.62 78.45 o -8 10 0 96.51 108.68 24.36 o -7 10 0 74.65 62.34 22.18 o -6 10 0 2508.60 2387.22 72.32 o -5 10 0 1866.12 1905.98 60.94 o -4 10 0 778.42 733.13 40.90 o -3 10 0 2.79 15.52 17.83 o -2 10 0 832.45 839.59 39.76 o -1 10 0 758.36 700.91 42.79 o 0 10 0 29.60 41.13 28.83 o 1 10 0 24.01 -5.30 54.61 o 2 10 0 272.61 268.62 95.83 o -13 11 0 5.38 1.75 28.83 o -12 11 0 243.41 268.58 36.59 o -11 11 0 5.75 22.36 24.60 o -10 11 0 1807.86 1647.28 101.91 o -9 11 0 554.85 507.39 39.99 o -8 11 0 252.97 259.64 40.52 o -7 11 0 418.81 411.85 40.29 o -6 11 0 13.55 23.68 30.21 o -5 11 0 29.50 3.27 24.93 o -4 11 0 1.37 16.08 25.41 o -3 11 0 1861.13 1862.23 88.39 o -2 11 0 1441.45 1345.89 52.10 o -1 11 0 44.59 -11.05 26.10 o 0 11 0 9.13 -40.64 27.10 o 1 11 0 837.22 754.04 73.08 o -12 12 0 240.68 200.18 36.08 o -11 12 0 2.18 2.69 25.40 o -10 12 0 187.47 165.14 32.68 o -9 12 0 1044.64 1048.65 123.02 o -8 12 0 280.11 298.47 34.88 o -7 12 0 27.96 -8.08 31.63 o -6 12 0 16.04 12.63 35.84 o -5 12 0 193.50 141.19 33.39 o -4 12 0 212.62 198.10 36.75 o -3 12 0 1098.93 967.12 162.12 o -2 12 0 119.48 147.31 48.25 o -1 12 0 176.82 177.47 38.40 o -11 13 0 40.82 77.93 31.30 o -10 13 0 576.65 566.70 127.76 o -9 13 0 170.29 171.48 46.17 o -8 13 0 98.33 84.27 33.17 o -7 13 0 91.81 78.75 32.68 o -6 13 0 210.83 319.96 67.80 o -5 13 0 164.50 171.32 60.09 o -4 13 0 135.47 100.04 58.27 o -10 14 0 153.73 216.85 75.92 o -9 14 0 4.39 16.54 53.06 o -8 14 0 37.41 -7.74 56.92 o -7 14 0 642.20 636.02 92.09 o -6 14 0 407.82 445.29 82.33 o 4 -14 1 68.66 137.78 59.81 o 5 -14 1 316.71 373.39 75.79 o 6 -14 1 353.16 546.20 84.46 o 7 -14 1 4.40 -33.81 30.08 o 8 -14 1 147.43 140.19 49.49 o 9 -14 1 1478.79 1402.71 111.53 o 10 -14 1 1573.21 1583.21 74.45 o 2 -13 1 28.28 92.47 49.64 o 3 -13 1 439.38 515.16 50.41 o 4 -13 1 177.49 150.92 37.23 o 5 -13 1 839.04 794.62 57.24 o 6 -13 1 7.62 2.26 38.01 o 7 -13 1 234.20 214.02 49.90 o 8 -13 1 117.97 103.57 31.63 o 9 -13 1 271.62 249.38 36.45 o 10 -13 1 200.45 238.20 37.04 o 11 -13 1 11.39 -6.76 27.33 o 12 -13 1 736.18 750.33 56.06 o 0 -12 1 28.66 73.60 34.95 o 1 -12 1 112.08 177.17 53.65 o 2 -12 1 879.55 879.65 105.29 o 3 -12 1 884.01 839.63 55.92 o 4 -12 1 79.11 91.91 35.12 o 5 -12 1 10.73 13.60 34.32 o 6 -12 1 448.75 468.51 58.67 o 7 -12 1 6.11 -28.01 47.77 o 8 -12 1 772.26 745.78 47.88 o 9 -12 1 474.72 442.11 64.53 o 10 -12 1 613.57 499.64 43.01 o 11 -12 1 142.32 167.50 33.72 o 12 -12 1 592.64 592.75 49.13 o -2 -11 1 422.39 416.85 50.54 o -1 -11 1 3.59 15.92 31.27 o 0 -11 1 21.37 8.52 28.66 o 1 -11 1 1084.68 1166.43 60.78 o 2 -11 1 1769.29 1703.10 118.36 o 3 -11 1 72.14 90.54 43.54 o 4 -11 1 29.34 25.74 33.64 o 5 -11 1 698.12 766.47 64.39 o 6 -11 1 20.33 16.76 23.59 o 7 -11 1 283.46 291.72 32.84 o 8 -11 1 3.93 24.72 22.37 o 9 -11 1 1811.62 1758.08 66.48 o 10 -11 1 619.95 632.28 75.59 o 11 -11 1 500.24 497.60 48.81 o 12 -11 1 134.06 141.59 58.96 o 13 -11 1 11.20 -33.52 26.29 o -3 -10 1 83.84 50.15 36.70 o -2 -10 1 26.30 -33.49 28.41 o -1 -10 1 476.94 462.91 45.15 o 0 -10 1 172.94 120.66 31.05 o 1 -10 1 664.42 678.71 50.23 o 2 -10 1 5.74 15.09 23.81 o 3 -10 1 189.05 128.43 26.24 o 4 -10 1 2958.48 3038.41 119.79 o 5 -10 1 2645.87 2745.21 148.85 o 6 -10 1 17.52 -21.38 20.81 o 7 -10 1 45.56 0.40 19.93 o 8 -10 1 1364.16 1365.06 56.13 o 9 -10 1 941.06 928.32 48.60 o 10 -10 1 3.85 21.33 22.62 o 11 -10 1 44.80 26.64 24.41 o 12 -10 1 714.72 721.42 50.37 o 13 -10 1 248.31 228.36 38.40 o -4 -9 1 4.28 -1.44 44.81 o -3 -9 1 46.41 104.74 48.14 o -2 -9 1 1791.49 1921.09 76.33 o -1 -9 1 748.05 753.64 53.20 o 0 -9 1 35.77 37.65 19.39 o 1 -9 1 5.70 -2.58 17.65 o 2 -9 1 657.46 781.82 41.42 o 3 -9 1 867.40 868.90 41.75 o 4 -9 1 673.44 689.51 36.43 o 5 -9 1 6.27 -18.86 31.07 o 6 -9 1 665.85 775.56 41.37 o 7 -9 1 678.37 698.58 67.76 o 8 -9 1 6661.26 6424.17 134.39 o 9 -9 1 79.76 64.28 21.67 o 10 -9 1 50.20 54.26 22.98 o 11 -9 1 868.86 872.47 91.30 o 12 -9 1 762.86 752.88 50.44 o 13 -9 1 62.08 65.50 30.14 o -5 -8 1 0.00 -41.28 41.50 o -4 -8 1 74.44 72.21 46.70 o -3 -8 1 2848.65 2660.07 126.44 o -2 -8 1 1298.25 1329.74 85.55 o -1 -8 1 5.93 -4.54 18.09 o 0 -8 1 423.73 367.76 27.20 o 1 -8 1 2676.91 2714.20 77.73 o 2 -8 1 1847.24 2032.90 59.83 o 3 -8 1 51.57 23.54 16.86 o 4 -8 1 645.38 674.60 82.77 o 5 -8 1 4408.06 4436.32 105.57 o 6 -8 1 909.74 916.35 41.01 o 7 -8 1 1362.95 1303.75 49.41 o 8 -8 1 262.74 269.36 28.35 o 9 -8 1 140.62 159.78 42.31 o 10 -8 1 15.34 12.26 20.55 o 11 -8 1 802.61 815.40 49.22 o 12 -8 1 26.88 29.11 26.78 o 13 -8 1 1.80 -36.77 34.19 o -6 -7 1 52.90 47.15 51.45 o -5 -7 1 357.49 347.39 60.79 o -4 -7 1 794.32 707.94 70.56 o -3 -7 1 1134.14 997.50 76.40 o -2 -7 1 54.52 15.99 31.79 o -1 -7 1 2.95 1.87 19.72 o 0 -7 1 2158.32 2138.88 63.65 o 1 -7 1 991.36 1037.98 41.99 o 2 -7 1 103.09 159.52 19.55 o 3 -7 1 145.28 165.39 18.56 o 4 -7 1 9016.62 9184.32 229.44 o 5 -7 1 7715.54 7873.77 145.69 o 6 -7 1 285.74 297.07 54.60 o 7 -7 1 440.10 434.94 40.02 o 8 -7 1 1534.26 1477.92 40.25 o 9 -7 1 143.36 126.67 23.95 o 10 -7 1 45.00 33.22 21.91 o 11 -7 1 28.38 31.12 24.43 o 12 -7 1 644.83 539.66 63.26 o 13 -7 1 58.13 -23.08 38.27 o -7 -6 1 714.62 742.79 84.00 o -6 -6 1 1416.75 1466.74 103.04 o -5 -6 1 295.04 333.59 39.65 o -4 -6 1 20.40 35.89 33.35 o -3 -6 1 280.59 280.69 32.42 o -2 -6 1 1170.27 1286.99 116.32 o -1 -6 1 15.33 -11.94 15.83 o 0 -6 1 1895.74 1886.38 54.44 o 1 -6 1 1267.69 1349.22 66.68 o 2 -6 1 1071.86 1214.45 38.40 o 3 -6 1 3563.28 3794.50 80.77 o 4 -6 1 6293.75 6399.34 169.06 o 5 -6 1 8.01 14.10 11.76 o 6 -6 1 92.56 101.33 12.47 o 7 -6 1 1658.23 1602.11 33.45 o 8 -6 1 1477.28 1547.99 35.31 o 9 -6 1 4.66 1.79 11.91 o 10 -6 1 46.52 41.28 14.62 o 12 -6 1 623.29 471.23 62.68 o 13 -6 1 0.57 -30.36 37.03 o -8 -5 1 157.69 182.82 41.84 o -7 -5 1 1374.85 1226.95 66.70 o -6 -5 1 789.66 786.44 51.92 o -5 -5 1 0.23 -7.14 22.56 o -4 -5 1 1391.55 1323.56 56.94 o -3 -5 1 4820.61 4937.14 86.39 o -2 -5 1 753.91 769.95 28.93 o -1 -5 1 168.05 189.68 20.62 o 0 -5 1 437.22 397.34 30.76 o 1 -5 1 1668.80 1713.41 44.96 o 2 -5 1 290.35 331.64 31.99 o 3 -5 1 2897.82 3286.34 68.73 o 4 -5 1 3.57 31.10 11.50 o 5 -5 1 3016.59 3041.29 52.44 o 6 -5 1 669.64 642.49 19.75 o 7 -5 1 2312.10 2312.58 42.11 o 8 -5 1 137.11 159.92 15.31 o 9 -5 1 30.86 35.06 14.36 o 10 -5 1 1225.91 1302.25 54.23 o 11 -5 1 799.81 918.79 41.10 o 12 -5 1 19.54 -9.85 36.75 o 13 -5 1 62.64 6.96 42.64 o -9 -4 1 269.29 225.41 76.66 o -8 -4 1 145.83 118.02 35.31 o -7 -4 1 425.88 400.08 42.08 o -6 -4 1 6.37 -3.25 28.99 o -5 -4 1 183.26 247.88 63.66 o -4 -4 1 3340.97 3418.85 88.41 o -3 -4 1 1144.30 1164.94 32.34 o -2 -4 1 0.96 -6.02 9.76 o -1 -4 1 1045.93 1080.73 36.72 o 0 -4 1 18697.13 19653.34 312.56 o 1 -4 1 56.36 67.63 11.54 o 2 -4 1 1203.60 1384.22 37.06 o 3 -4 1 2516.59 2744.97 57.31 o 4 -4 1 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