#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:11:47 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180979 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/59/2205962.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_2205962_Fobs loop_ _publ_author_name 'Zhang, Xue-Li' 'Lu, Yu-Juan' 'Li, Ji-Zhen' 'Ng, Seik Weng' _publ_section_title ; Hexaaquazinc(II) bis(6-hydroxypyridine-3-carboxylate) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1063 _journal_page_last m1064 _journal_volume 61 _journal_year 2005 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.286 _cell_angle_gamma 90.000 _cell_length_a 11.5676 _cell_length_b 9.7802 _cell_length_c 7.6255 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.7699 _cod_data_source_file hg6177Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 188.69 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 2374.23 2246.32 34.12 o 4 0 0 11.95 16.92 1.12 o 6 0 0 13310.34 13864.50 208.10 o 8 0 0 2169.60 2155.60 34.78 o 10 0 0 668.58 580.14 16.90 o 12 0 0 470.29 428.99 19.18 o 14 0 0 221.66 246.07 15.09 o 1 1 0 531.06 510.20 27.03 o 3 1 0 6662.35 6974.06 91.00 o 5 1 0 870.29 780.36 36.53 o 7 1 0 2372.78 2132.96 26.87 o 9 1 0 1303.29 1186.04 18.49 o 11 1 0 509.14 463.01 10.86 o 13 1 0 107.44 105.51 7.12 o 0 2 0 20663.31 22132.23 558.54 o 2 2 0 4170.23 4562.51 53.71 o 4 2 0 6274.91 6694.54 87.82 o 6 2 0 3902.24 3892.82 89.26 o 8 2 0 1056.59 980.96 13.45 o 10 2 0 1467.44 1450.32 50.10 o 12 2 0 719.77 748.61 24.42 o 14 2 0 261.74 251.91 10.87 o 1 3 0 3189.04 3504.32 67.89 o 3 3 0 4656.77 4351.16 51.47 o 5 3 0 5194.44 5237.03 62.12 o 7 3 0 831.28 771.74 19.76 o 9 3 0 20.05 33.34 1.98 o 11 3 0 720.84 711.31 12.84 o 13 3 0 442.93 414.94 11.00 o 0 4 0 932.58 1035.90 20.66 o 2 4 0 7266.11 7759.55 256.82 o 4 4 0 8730.75 9419.98 110.46 o 6 4 0 202.08 230.86 5.03 o 8 4 0 1951.47 1951.25 32.17 o 10 4 0 1556.93 1482.76 34.04 o 12 4 0 309.01 300.76 10.04 o 14 4 0 312.41 321.92 15.01 o 1 5 0 2774.63 2721.31 36.55 o 3 5 0 781.95 808.90 23.33 o 5 5 0 1665.46 1531.31 29.40 o 7 5 0 309.25 333.26 7.83 o 9 5 0 59.28 73.06 7.05 o 11 5 0 571.36 545.22 10.94 o 13 5 0 221.51 236.43 13.99 o 0 6 0 2099.52 1923.93 37.64 o 2 6 0 3740.10 3929.42 64.76 o 4 6 0 553.40 566.94 14.15 o 6 6 0 564.61 520.54 10.95 o 8 6 0 2936.35 3005.85 42.50 o 10 6 0 284.26 289.89 7.25 o 12 6 0 4.91 4.48 2.06 o 1 7 0 605.64 556.85 9.32 o 3 7 0 608.77 537.11 8.60 o 5 7 0 227.37 245.40 11.24 o 7 7 0 182.95 200.25 7.90 o 9 7 0 639.35 623.37 22.36 o 11 7 0 120.06 131.34 7.63 o 0 8 0 2320.11 2387.45 51.59 o 2 8 0 1100.53 1039.93 15.95 o 4 8 0 104.73 98.92 4.01 o 6 8 0 890.95 864.54 29.11 o 8 8 0 643.05 578.30 33.39 o 10 8 0 79.55 109.41 10.88 o 1 9 0 48.77 48.12 3.18 o 3 9 0 720.84 628.61 47.23 o 5 9 0 350.06 323.02 33.47 o 7 9 0 84.06 97.79 13.87 o 9 9 0 218.65 220.48 12.39 o 0 10 0 290.23 268.77 8.84 o 2 10 0 318.21 253.43 7.07 o 4 10 0 233.69 222.85 15.73 o 6 10 0 291.44 290.92 10.74 o 8 10 0 18.34 9.88 3.21 o 1 11 0 52.29 51.33 3.63 o 3 11 0 306.69 244.32 9.42 o 5 11 0 313.50 311.87 35.29 o 0 12 0 192.91 175.11 10.46 o 2 12 0 143.10 130.10 13.61 o 4 12 0 39.70 32.71 4.40 o -14 0 1 283.00 291.25 16.60 o -12 0 1 76.71 73.66 6.25 o -10 0 1 898.80 837.12 19.55 o -8 0 1 2602.41 2389.94 86.27 o -6 0 1 4020.77 3994.25 61.34 o -4 0 1 690.09 703.55 14.38 o -2 0 1 3811.86 4029.13 75.15 o 2 0 1 4332.25 4320.72 79.14 o 4 0 1 3387.07 3695.94 68.61 o 6 0 1 44.08 29.65 2.39 o 8 0 1 4236.31 4170.56 78.90 o 10 0 1 165.89 145.47 9.55 o 12 0 1 121.40 107.19 9.93 o 14 0 1 143.10 138.80 12.20 o -13 1 1 419.29 411.67 10.80 o -11 1 1 97.71 97.10 3.83 o -9 1 1 2669.67 2621.35 32.60 o -7 1 1 1330.85 1316.33 17.21 o -5 1 1 6.47 9.01 0.92 o -3 1 1 2849.99 2924.42 38.76 o -1 1 1 4342.67 4594.50 279.58 o 1 1 1 4577.22 4859.20 73.09 o 3 1 1 1912.33 1858.80 22.23 o 5 1 1 2368.07 2185.01 31.67 o 7 1 1 1056.43 1050.54 13.99 o 9 1 1 1460.10 1403.42 18.61 o 11 1 1 5.68 10.59 5.84 o 13 1 1 129.34 138.82 9.10 o -14 2 1 340.49 358.11 10.51 o -12 2 1 362.69 335.80 23.56 o -10 2 1 305.87 296.70 17.87 o -8 2 1 804.04 759.78 12.37 o -6 2 1 2814.05 2781.75 72.15 o -4 2 1 2014.24 2027.91 72.15 o -2 2 1 2395.79 2414.64 37.00 o 0 2 1 238.59 308.16 14.26 o 2 2 1 5663.46 5982.95 69.58 o 4 2 1 1356.02 1178.55 16.77 o 6 2 1 276.56 272.51 11.73 o 8 2 1 1289.11 1259.28 16.72 o 10 2 1 364.26 364.61 13.10 o 12 2 1 276.05 261.43 10.24 o 14 2 1 101.64 111.69 8.03 o -13 3 1 324.65 308.01 19.96 o -11 3 1 1161.92 1159.40 21.90 o -9 3 1 853.38 819.64 14.91 o -7 3 1 57.38 46.33 3.17 o -5 3 1 5280.16 5523.96 73.22 o -3 3 1 9008.29 9946.29 160.47 o -1 3 1 26.11 21.03 1.20 o 1 3 1 9.94 100.88 3.74 o 3 3 1 1413.87 1548.44 50.27 o 5 3 1 3064.54 2918.20 41.57 o 7 3 1 151.70 124.26 4.34 o 9 3 1 11.63 23.76 2.81 o 11 3 1 573.81 554.65 10.82 o 13 3 1 580.16 561.29 17.29 o -14 4 1 221.12 221.20 13.27 o -12 4 1 389.82 358.11 18.19 o -10 4 1 202.24 208.60 5.71 o -8 4 1 525.02 506.39 9.31 o -6 4 1 896.66 804.48 14.84 o -4 4 1 758.09 715.80 55.86 o -2 4 1 1989.08 2283.08 65.55 o 0 4 1 189.40 108.86 3.03 o 2 4 1 2710.57 2934.28 52.08 o 4 4 1 6808.44 7505.39 88.50 o 6 4 1 435.28 362.05 6.01 o 8 4 1 75.85 101.59 6.90 o 10 4 1 840.98 822.10 14.38 o 12 4 1 288.94 262.74 7.03 o 14 4 1 15.24 6.97 5.23 o -13 5 1 151.98 159.21 8.69 o -11 5 1 776.65 730.02 15.61 o -9 5 1 182.70 161.44 4.76 o -7 5 1 400.93 391.29 19.05 o -5 5 1 2878.35 2907.72 98.06 o -3 5 1 1293.20 1280.81 17.55 o -1 5 1 1457.90 1446.54 17.99 o 1 5 1 1706.17 1770.82 33.09 o 3 5 1 18.92 33.55 2.32 o 5 5 1 735.99 733.73 10.41 o 7 5 1 1346.81 1336.29 20.36 o 9 5 1 178.62 173.95 11.38 o 11 5 1 252.22 247.43 6.72 o 13 5 1 267.24 269.04 7.53 o -12 6 1 76.21 68.84 5.76 o -10 6 1 575.24 590.93 16.37 o -8 6 1 1118.65 1075.24 47.08 o -6 6 1 601.57 633.53 15.73 o -4 6 1 171.68 132.05 4.22 o -2 6 1 712.00 654.66 9.12 o 0 6 1 2507.50 2765.45 37.56 o 2 6 1 529.79 542.16 7.90 o 4 6 1 610.73 620.29 8.95 o 6 6 1 476.23 477.04 8.94 o 8 6 1 116.68 130.23 11.84 o 10 6 1 500.52 490.59 10.23 o 12 6 1 112.57 117.75 10.18 o -11 7 1 107.20 120.47 7.37 o -9 7 1 87.02 83.67 5.86 o -7 7 1 865.16 793.76 19.72 o -5 7 1 146.04 160.42 6.44 o -3 7 1 144.33 133.85 8.87 o -1 7 1 2848.19 2853.73 39.05 o 1 7 1 908.75 948.09 17.77 o 3 7 1 177.96 155.34 3.42 o 5 7 1 529.85 520.91 11.18 o 7 7 1 1134.36 1157.35 21.62 o 9 7 1 490.31 483.26 10.07 o 11 7 1 56.89 50.49 4.14 o -10 8 1 146.74 164.55 14.97 o -8 8 1 263.35 261.97 21.42 o -6 8 1 942.60 825.37 101.20 o -4 8 1 568.43 562.47 14.79 o -2 8 1 19.71 45.34 2.37 o 0 8 1 2113.43 1993.12 29.65 o 2 8 1 556.47 543.28 18.24 o 4 8 1 9.30 14.99 3.18 o 6 8 1 508.69 441.02 17.75 o 8 8 1 279.09 260.02 10.05 o 10 8 1 106.06 125.84 29.30 o -9 9 1 150.35 135.64 8.04 o -7 9 1 257.63 232.18 10.50 o -5 9 1 57.32 59.95 4.89 o -3 9 1 668.10 679.73 14.39 o -1 9 1 642.35 603.59 13.05 o 1 9 1 6.56 18.74 1.63 o 3 9 1 935.06 938.55 54.01 o 5 9 1 687.16 615.74 16.79 o 7 9 1 48.82 63.22 5.60 o 9 9 1 37.91 54.14 6.78 o -8 10 1 14.69 10.42 5.31 o -6 10 1 279.32 271.95 27.18 o -4 10 1 588.66 559.60 15.57 o -2 10 1 12.14 17.32 2.24 o 0 10 1 343.16 324.30 14.36 o 2 10 1 392.94 421.78 12.68 o 4 10 1 150.11 148.37 7.33 o 6 10 1 196.82 190.87 9.67 o 8 10 1 184.50 189.64 17.47 o -5 11 1 143.46 137.24 7.85 o -3 11 1 353.66 350.83 9.19 o -1 11 1 70.52 72.59 4.12 o 1 11 1 26.13 30.10 3.75 o 3 11 1 286.83 314.72 11.12 o 5 11 1 140.80 157.05 8.50 o -4 12 1 74.31 66.34 8.91 o -2 12 1 258.15 249.72 7.66 o 0 12 1 41.21 43.66 6.37 o 2 12 1 79.88 80.00 6.11 o 4 12 1 266.16 241.90 14.63 o -14 0 2 46.58 42.63 7.88 o -12 0 2 89.97 104.02 6.18 o -10 0 2 147.88 147.87 9.10 o -8 0 2 309.96 324.62 9.27 o -6 0 2 546.50 455.97 10.35 o -4 0 2 405.30 400.58 8.88 o -2 0 2 11724.53 13280.05 349.54 o 2 0 2 4195.47 4913.63 90.00 o 4 0 2 2753.92 3434.16 63.86 o 6 0 2 960.39 874.53 19.86 o 8 0 2 2980.17 3065.61 59.03 o 10 0 2 318.43 275.71 13.95 o 12 0 2 3.42 2.27 3.56 o 14 0 2 210.79 218.10 14.63 o -13 1 2 132.35 135.50 9.53 o -11 1 2 432.31 452.43 9.94 o -9 1 2 294.35 318.74 14.52 o -7 1 2 3121.99 3063.61 41.78 o -5 1 2 120.08 93.70 4.61 o -3 1 2 124.17 127.99 3.69 o -1 1 2 35603.93 36875.20 975.03 o 1 1 2 529.14 524.17 17.48 o 3 1 2 81.05 95.45 6.39 o 5 1 2 3320.98 3438.28 45.53 o 7 1 2 646.59 575.48 19.02 o 9 1 2 456.66 419.75 9.52 o 11 1 2 756.86 782.54 44.31 o 13 1 2 73.01 91.39 7.05 o -14 2 2 66.59 68.52 5.01 o -12 2 2 173.60 201.26 6.84 o -10 2 2 64.74 85.90 6.41 o -8 2 2 177.38 164.73 5.89 o -6 2 2 386.57 334.11 6.17 o -4 2 2 1922.32 1745.97 47.46 o -2 2 2 84.04 121.70 11.86 o 0 2 2 13.59 125.69 14.26 o 2 2 2 545.84 434.96 11.07 o 4 2 2 1096.04 1037.51 55.07 o 6 2 2 827.04 796.62 33.82 o 8 2 2 5.26 78.52 4.02 o 10 2 2 330.96 333.95 16.65 o 12 2 2 318.97 306.08 11.39 o 14 2 2 64.47 63.22 11.94 o -13 3 2 177.78 223.90 9.50 o -11 3 2 850.94 808.49 16.56 o -9 3 2 295.53 266.72 6.04 o -7 3 2 72.44 72.86 5.92 o -5 3 2 2319.41 2561.41 40.31 o -3 3 2 2045.04 1981.00 32.25 o -1 3 2 189.79 237.67 24.54 o 1 3 2 650.18 843.57 61.04 o 3 3 2 4375.31 4436.17 58.92 o 5 3 2 789.68 757.43 16.98 o 7 3 2 1567.83 1469.48 54.40 o 9 3 2 845.12 795.61 20.61 o 11 3 2 412.92 390.92 28.26 o 13 3 2 524.70 518.59 16.61 o -12 4 2 257.59 252.21 9.93 o -10 4 2 14.29 14.32 2.21 o -8 4 2 190.83 174.24 8.71 o -6 4 2 385.71 371.73 8.00 o -4 4 2 695.53 720.95 28.33 o -2 4 2 2786.06 2750.38 36.95 o 0 4 2 37.91 37.28 4.44 o 2 4 2 23.50 61.36 2.98 o 4 4 2 3962.36 3798.60 65.09 o 6 4 2 172.94 160.36 4.98 o 8 4 2 586.25 565.27 11.56 o 10 4 2 506.48 484.80 13.84 o 12 4 2 532.59 521.80 26.68 o -13 5 2 17.64 20.16 5.76 o -11 5 2 295.62 262.46 9.53 o -9 5 2 1425.49 1480.31 93.70 o -7 5 2 75.83 72.18 5.27 o -5 5 2 724.01 681.48 20.77 o -3 5 2 2830.43 2949.27 46.26 o -1 5 2 9.41 16.60 2.35 o 1 5 2 1932.57 1999.88 92.11 o 3 5 2 1966.83 2040.59 28.74 o 5 5 2 150.42 131.97 6.28 o 7 5 2 2638.95 2608.46 115.44 o 9 5 2 712.20 683.72 12.57 o 11 5 2 29.21 21.16 3.53 o 13 5 2 391.15 391.77 11.25 o -12 6 2 119.37 98.84 10.08 o -10 6 2 41.75 45.43 8.34 o -8 6 2 187.96 207.75 7.88 o -6 6 2 312.05 315.77 22.25 o -4 6 2 9.49 17.61 2.37 o -2 6 2 573.32 618.23 13.63 o 0 6 2 748.71 682.69 10.84 o 2 6 2 500.26 465.39 8.10 o 4 6 2 284.12 322.34 11.47 o 6 6 2 22.70 29.36 4.71 o 8 6 2 530.61 481.63 9.64 o 10 6 2 437.18 449.37 9.79 o 12 6 2 37.93 45.85 3.73 o -11 7 2 17.75 25.38 7.58 o -9 7 2 1050.87 1021.17 41.24 o -7 7 2 731.63 704.96 19.22 o -5 7 2 87.33 91.45 5.16 o -3 7 2 1000.07 997.69 17.87 o -1 7 2 1620.17 1720.25 24.61 o 1 7 2 1325.71 1295.22 44.72 o 3 7 2 104.30 94.80 5.46 o 5 7 2 342.64 324.77 8.22 o 7 7 2 1033.35 1021.86 16.82 o 9 7 2 292.52 282.72 13.43 o 11 7 2 10.46 10.09 2.27 o -10 8 2 99.79 111.79 7.23 o -8 8 2 66.64 53.97 4.98 o -6 8 2 278.01 286.95 16.98 o -4 8 2 219.14 225.07 24.98 o -2 8 2 26.59 37.01 2.76 o 0 8 2 77.60 111.99 12.88 o 2 8 2 1088.01 1059.87 20.12 o 4 8 2 139.93 137.70 8.79 o 6 8 2 31.16 53.58 3.80 o 8 8 2 710.43 675.63 28.43 o 10 8 2 71.92 60.79 8.67 o -9 9 2 71.04 76.08 8.98 o -7 9 2 338.25 318.53 20.73 o -5 9 2 168.79 189.23 18.08 o -3 9 2 336.90 340.35 8.55 o -1 9 2 638.95 672.75 20.20 o 1 9 2 473.13 510.79 9.70 o 3 9 2 171.13 171.75 4.87 o 5 9 2 543.47 557.85 12.69 o 7 9 2 95.28 86.52 14.14 o 9 9 2 206.58 225.97 18.04 o -8 10 2 16.49 25.75 4.34 o -6 10 2 226.76 244.74 14.63 o -4 10 2 503.26 484.60 23.80 o -2 10 2 91.11 100.17 4.65 o 0 10 2 2.94 4.87 2.39 o 2 10 2 332.48 332.71 7.52 o 4 10 2 365.54 360.40 32.45 o 6 10 2 81.29 101.21 6.94 o 8 10 2 29.95 24.04 5.76 o -5 11 2 47.90 53.83 5.29 o -3 11 2 207.87 201.86 8.06 o -1 11 2 214.05 226.84 8.68 o 1 11 2 113.42 157.70 8.57 o 3 11 2 97.36 109.43 8.68 o 5 11 2 305.74 313.22 27.21 o -2 12 2 73.21 65.35 9.06 o 0 12 2 67.21 82.71 5.87 o 2 12 2 55.93 48.29 7.35 o -14 0 3 208.33 221.41 9.66 o -12 0 3 5.34 9.11 2.87 o -10 0 3 863.03 874.30 20.74 o -8 0 3 1115.75 1083.04 23.64 o -6 0 3 144.62 132.43 4.26 o -4 0 3 958.35 891.18 25.32 o 2 0 3 7884.78 8283.63 217.57 o 4 0 3 4251.62 4478.79 82.85 o 6 0 3 674.23 695.81 15.05 o 8 0 3 3919.68 4055.96 113.33 o 10 0 3 173.25 208.17 12.20 o 12 0 3 85.24 90.29 9.40 o -13 1 3 162.21 171.60 6.03 o -11 1 3 59.32 61.81 4.00 o -9 1 3 603.33 580.31 14.41 o -7 1 3 1907.96 1916.53 47.19 o -5 1 3 675.25 620.34 9.44 o -3 1 3 1406.62 1411.14 39.50 o 1 1 3 7583.07 8261.48 215.75 o 3 1 3 176.17 153.57 3.76 o 5 1 3 178.42 155.39 4.15 o 7 1 3 3210.35 3321.63 52.51 o 9 1 3 1729.87 1722.05 47.08 o 11 1 3 376.67 340.96 18.35 o 13 1 3 196.12 210.56 17.70 o -14 2 3 149.92 176.41 9.36 o -12 2 3 241.12 252.36 8.93 o -10 2 3 698.90 685.25 14.24 o -8 2 3 150.92 146.71 15.72 o -6 2 3 869.15 922.53 82.95 o -4 2 3 3277.81 3547.37 54.63 o -2 2 3 2158.01 1979.70 149.95 o 0 2 3 679.11 650.17 14.34 o 2 2 3 3465.05 3812.63 96.25 o 4 2 3 4627.75 4696.81 89.86 o 6 2 3 846.14 765.36 14.11 o 8 2 3 1022.67 1025.39 18.81 o 10 2 3 459.36 424.70 14.48 o 12 2 3 650.85 641.92 23.88 o -13 3 3 106.48 92.13 6.48 o -11 3 3 83.58 108.18 9.17 o -9 3 3 463.89 451.54 12.20 o -7 3 3 439.73 429.68 9.04 o -5 3 3 471.42 438.59 18.97 o -3 3 3 3959.27 4307.12 84.79 o -1 3 3 1254.19 1239.83 87.82 o 1 3 3 2026.61 1933.06 30.09 o 3 3 3 4936.53 5302.30 70.35 o 5 3 3 2445.66 2317.12 64.27 o 7 3 3 537.82 539.11 18.87 o 9 3 3 456.21 469.68 33.43 o 11 3 3 497.63 471.76 15.00 o 13 3 3 256.84 255.79 11.09 o -12 4 3 522.53 501.23 21.45 o -10 4 3 305.63 264.44 24.94 o -8 4 3 37.46 40.11 5.91 o -6 4 3 1783.97 1842.70 37.42 o -4 4 3 2479.90 2680.10 52.53 o -2 4 3 928.74 989.48 28.73 o 0 4 3 684.91 613.21 9.55 o 2 4 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