#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/91/2229168.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_2229168_Fobs loop_ _publ_author_name 'Liu, Hong' 'Qin, Hui' 'Zhang, Yun-Jie' 'Yang, Hong-Wei' 'Zhang, Jian' _publ_section_title ; Triaqua(1,10-phenanthroline-\k^2^N,N')(sulfato-\kO)zinc(II) ; _journal_coeditor_code NG5108 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m280 _journal_page_last m281 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.0011 _cell_length_b 9.6006 _cell_length_c 19.1606 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file ng5108Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.32 _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, z+1/2' '-x, y+1/2, -z+1/2' '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 4 0 0 3790.35 4131.85 130.35 o 6 0 0 73.72 80.41 11.31 o 8 0 0 2979.56 2970.02 164.39 o 1 1 0 2393.31 2435.36 77.85 o 2 1 0 11893.04 12470.50 277.11 o 3 1 0 32516.90 32968.78 726.36 o 4 1 0 854.19 893.99 21.62 o 5 1 0 6273.58 6254.20 151.43 o 6 1 0 724.56 702.03 23.29 o 7 1 0 196.87 170.87 16.03 o 8 1 0 382.19 359.17 18.89 o 9 1 0 634.12 565.77 44.71 o 0 2 0 14023.13 14031.22 752.34 o 1 2 0 482.79 502.85 13.12 o 2 2 0 2574.93 2786.52 76.83 o 3 2 0 2803.35 3017.25 74.06 o 4 2 0 2498.28 2572.07 63.79 o 5 2 0 3238.76 3301.88 81.98 o 6 2 0 30.74 31.20 6.92 o 7 2 0 565.93 550.56 20.41 o 8 2 0 974.10 963.86 43.74 o 9 2 0 44.85 46.00 13.21 o 1 3 0 267.42 252.41 7.61 o 2 3 0 2063.70 1960.88 54.68 o 3 3 0 5497.56 5864.22 160.29 o 4 3 0 1552.49 1536.25 39.17 o 5 3 0 4998.43 5046.00 137.55 o 6 3 0 1235.98 1220.55 36.69 o 7 3 0 119.76 114.36 11.45 o 8 3 0 20.04 20.33 11.14 o 9 3 0 213.06 236.46 20.44 o 0 4 0 225.12 198.93 12.02 o 1 4 0 2701.11 2676.94 89.89 o 2 4 0 3131.29 3406.55 83.61 o 3 4 0 7597.38 7730.68 211.68 o 4 4 0 448.85 417.04 15.36 o 5 4 0 72.41 78.34 9.23 o 6 4 0 1201.12 1173.15 42.27 o 7 4 0 1893.41 1828.21 62.89 o 8 4 0 58.28 55.90 13.05 o 9 4 0 14.94 2.60 13.59 o 1 5 0 4.08 11.47 2.84 o 2 5 0 5304.74 5386.55 131.51 o 3 5 0 531.65 555.48 15.83 o 4 5 0 440.26 411.02 15.90 o 5 5 0 105.53 93.38 10.15 o 6 5 0 605.80 643.67 26.70 o 7 5 0 241.29 240.44 15.82 o 8 5 0 44.14 31.55 11.18 o 0 6 0 20.10 16.10 4.17 o 1 6 0 1114.63 1165.97 27.48 o 2 6 0 0.11 3.59 3.50 o 3 6 0 201.12 198.25 10.12 o 4 6 0 514.30 520.16 21.93 o 5 6 0 105.23 88.42 9.88 o 6 6 0 742.36 666.72 27.94 o 7 6 0 1340.60 1325.22 48.46 o 8 6 0 206.72 180.29 15.32 o 1 7 0 36.27 36.70 4.00 o 2 7 0 4009.35 4021.60 111.53 o 3 7 0 1472.09 1497.98 43.99 o 4 7 0 3.34 -0.03 7.24 o 5 7 0 323.95 325.64 17.82 o 6 7 0 572.42 585.53 26.26 o 7 7 0 16.62 16.76 10.47 o 0 8 0 1158.49 1176.41 40.05 o 1 8 0 1610.32 1620.22 46.59 o 2 8 0 984.48 1030.00 31.25 o 3 8 0 1055.86 1034.85 36.87 o 4 8 0 29.79 29.55 8.54 o 5 8 0 125.02 114.02 18.24 o 6 8 0 438.90 425.36 21.88 o 7 8 0 349.56 368.55 21.58 o 1 9 0 25.51 23.27 6.00 o 2 9 0 1146.81 1100.97 47.66 o 3 9 0 401.60 411.60 19.30 o 4 9 0 262.22 259.55 15.75 o 5 9 0 531.95 534.90 24.95 o 6 9 0 151.22 144.77 13.86 o 0 10 0 874.38 897.23 55.13 o 1 10 0 728.86 720.58 26.69 o 2 10 0 7.11 14.80 8.97 o 3 10 0 740.75 709.10 34.79 o 4 10 0 170.70 150.11 15.06 o 5 10 0 74.62 68.46 11.44 o 1 11 0 203.96 183.09 12.94 o 2 11 0 175.53 162.99 10.78 o 3 11 0 49.83 30.38 10.81 o 1 0 1 8023.98 7700.45 244.74 o 2 0 1 15607.47 15617.99 343.31 o 3 0 1 494.05 442.94 12.44 o 4 0 1 1447.94 1403.31 35.38 o 5 0 1 1553.11 1519.93 35.69 o 6 0 1 144.55 148.02 7.28 o 7 0 1 1018.77 1014.60 35.84 o 8 0 1 193.77 199.39 13.31 o 9 0 1 28.30 19.41 12.95 o -9 1 1 18.30 12.38 11.92 o -8 1 1 835.92 766.72 30.33 o -7 1 1 806.51 766.69 27.60 o -6 1 1 1853.17 1799.05 51.71 o -5 1 1 495.97 519.36 16.55 o -4 1 1 3978.58 4111.29 96.55 o -3 1 1 2191.32 2421.77 55.77 o -2 1 1 21933.87 21409.39 623.99 o -1 1 1 8726.76 9073.79 292.83 o 0 1 1 172.55 192.27 6.59 o 1 1 1 9037.83 9328.12 225.58 o 2 1 1 23976.41 24090.04 510.48 o 3 1 1 1897.05 2119.67 50.63 o 4 1 1 3635.73 3789.23 87.86 o 5 1 1 562.61 566.40 15.51 o 6 1 1 1783.26 1804.17 46.13 o 7 1 1 687.63 678.49 23.52 o 8 1 1 854.63 834.96 30.99 o 9 1 1 16.84 -17.14 17.14 o -9 2 1 36.35 22.13 15.46 o -8 2 1 679.83 701.22 34.94 o -7 2 1 1374.95 1236.16 36.52 o -6 2 1 94.07 85.34 8.04 o -5 2 1 2066.05 2054.01 51.79 o -4 2 1 410.80 442.30 14.87 o -3 2 1 6226.62 6513.11 158.31 o -2 2 1 4064.00 4195.90 112.05 o -1 2 1 2134.91 2151.22 73.39 o 0 2 1 8865.13 8614.84 290.38 o 1 2 1 1910.27 1956.54 56.26 o 2 2 1 3815.89 3954.35 130.68 o 3 2 1 6294.51 6549.06 145.27 o 4 2 1 549.09 589.60 13.96 o 5 2 1 2132.80 2029.99 51.77 o 6 2 1 155.28 155.17 10.85 o 7 2 1 1164.86 1136.93 41.45 o 8 2 1 740.76 678.79 34.45 o 9 2 1 25.86 31.60 17.82 o -9 3 1 47.15 22.18 13.83 o -8 3 1 271.38 259.07 19.24 o -7 3 1 459.68 452.19 21.00 o -6 3 1 801.25 816.39 28.90 o -5 3 1 4251.68 4328.28 119.20 o -4 3 1 1545.48 1559.68 40.22 o -3 3 1 960.83 906.87 26.34 o -2 3 1 4583.67 4527.37 126.63 o -1 3 1 1344.85 1349.92 36.66 o 0 3 1 292.94 285.23 9.24 o 1 3 1 1616.06 1616.88 36.81 o 2 3 1 4574.74 4729.18 126.71 o 3 3 1 912.37 849.60 26.13 o 4 3 1 1578.43 1598.14 40.23 o 5 3 1 4246.78 4389.41 119.25 o 6 3 1 636.52 640.75 23.38 o 7 3 1 359.11 348.15 19.80 o 8 3 1 184.29 191.36 18.30 o 9 3 1 17.58 -0.62 13.11 o -9 4 1 80.63 63.31 23.36 o -8 4 1 563.38 568.78 32.39 o -7 4 1 922.21 907.41 35.22 o -6 4 1 89.06 77.23 10.44 o -5 4 1 254.63 239.90 14.78 o -3 4 1 2053.72 2052.17 55.10 o -2 4 1 2309.92 2329.99 63.16 o -1 4 1 934.47 1032.91 28.88 o 1 4 1 1135.24 1251.67 26.66 o 2 4 1 2242.63 2210.38 56.01 o 3 4 1 1847.64 1799.33 63.96 o 4 4 1 225.40 248.30 9.58 o 5 4 1 318.00 316.70 15.97 o 6 4 1 123.06 149.24 11.55 o 7 4 1 928.41 923.75 35.53 o 8 4 1 595.16 633.37 33.03 o 9 4 1 56.41 50.91 15.60 o -8 5 1 385.25 375.39 21.92 o -7 5 1 317.60 297.59 17.66 o -6 5 1 1469.76 1375.26 48.30 o -5 5 1 2583.99 2505.14 85.01 o -4 5 1 228.08 214.43 13.19 o -3 5 1 2200.07 2112.88 62.71 o -2 5 1 1803.23 1849.59 44.55 o -1 5 1 1391.97 1500.69 41.19 o 0 5 1 2570.23 2643.07 59.55 o 1 5 1 1068.51 1150.49 29.24 o 2 5 1 1690.73 1700.08 44.44 o 3 5 1 2293.56 2302.23 55.66 o 4 5 1 284.16 287.79 12.36 o 5 5 1 2650.15 2681.03 85.15 o 6 5 1 1370.69 1339.55 48.16 o 7 5 1 289.26 296.10 17.66 o 8 5 1 410.83 419.25 30.09 o -8 6 1 635.95 663.73 29.34 o -7 6 1 56.89 53.13 10.88 o -6 6 1 258.42 243.24 15.52 o -5 6 1 177.09 190.68 12.52 o -4 6 1 1339.78 1279.25 41.27 o -3 6 1 563.05 568.08 18.59 o -2 6 1 651.64 640.28 17.55 o -1 6 1 101.28 100.16 5.46 o 0 6 1 3345.26 3380.66 75.98 o 1 6 1 156.17 155.64 5.78 o 2 6 1 615.49 612.59 16.00 o 3 6 1 529.48 515.80 18.49 o 4 6 1 1098.11 1046.99 40.69 o 5 6 1 139.41 150.74 12.06 o 6 6 1 298.40 286.97 16.50 o 7 6 1 59.63 66.18 11.48 o 8 6 1 617.42 636.76 29.61 o -7 7 1 44.66 31.11 10.63 o -6 7 1 106.41 86.24 11.06 o -5 7 1 571.13 567.76 24.52 o -4 7 1 307.41 332.45 17.91 o -3 7 1 280.27 270.18 14.64 o -2 7 1 9.18 4.03 4.89 o -1 7 1 3148.91 3166.45 73.36 o 0 7 1 832.53 842.75 19.09 o 1 7 1 3251.74 3335.16 81.00 o 2 7 1 10.18 14.01 4.16 o 3 7 1 244.71 256.81 11.90 o 4 7 1 401.99 398.07 23.54 o 5 7 1 560.09 585.49 25.16 o 6 7 1 114.64 103.09 11.75 o 7 7 1 38.24 28.66 10.90 o -7 8 1 42.66 24.80 11.12 o -6 8 1 410.24 387.98 20.91 o -5 8 1 277.80 248.03 22.81 o -4 8 1 3182.02 3152.14 100.55 o -3 8 1 68.62 70.07 8.76 o -2 8 1 123.90 136.52 9.84 o -1 8 1 481.04 508.11 16.56 o 0 8 1 2606.49 2670.08 67.09 o 1 8 1 411.56 423.95 15.75 o 2 8 1 128.55 138.62 9.23 o 3 8 1 83.52 86.10 9.61 o 4 8 1 3138.70 3006.90 100.55 o 5 8 1 297.92 267.52 16.14 o 6 8 1 412.66 398.38 21.41 o 7 8 1 34.76 38.40 11.64 o -6 9 1 235.09 225.34 16.09 o -5 9 1 410.98 380.28 20.18 o -4 9 1 429.19 417.73 20.80 o -3 9 1 75.46 77.93 9.60 o -2 9 1 432.66 403.69 18.75 o -1 9 1 2446.65 2501.72 101.60 o 0 9 1 530.68 505.55 17.21 o 1 9 1 2517.74 2555.89 72.01 o 2 9 1 438.47 422.16 23.02 o 3 9 1 108.32 116.89 12.23 o 4 9 1 462.90 455.02 21.33 o 5 9 1 424.37 404.44 20.57 o 6 9 1 241.94 217.97 16.03 o -5 10 1 75.16 67.91 11.35 o -4 10 1 1961.75 1969.18 66.88 o -3 10 1 462.11 457.98 21.36 o -2 10 1 548.88 529.44 26.57 o -1 10 1 718.85 703.71 26.96 o 0 10 1 43.40 47.08 7.66 o 1 10 1 744.80 751.26 26.86 o 2 10 1 477.45 487.21 26.72 o 3 10 1 447.53 464.92 26.23 o 4 10 1 1981.35 1947.51 144.05 o 5 10 1 71.77 71.24 14.02 o -3 11 1 214.74 214.27 16.93 o -2 11 1 161.89 156.70 11.11 o -1 11 1 1354.81 1326.66 55.74 o 0 11 1 29.63 37.78 7.70 o 1 11 1 1381.84 1323.56 55.58 o 2 11 1 203.83 203.07 11.45 o 3 11 1 271.58 245.86 27.40 o 0 0 2 12444.25 10136.07 568.12 o 1 0 2 4370.76 4484.93 124.02 o 2 0 2 23238.23 23565.85 568.85 o 3 0 2 508.91 482.90 13.57 o 4 0 2 1417.24 1515.54 38.09 o 5 0 2 3992.21 3957.89 97.59 o 6 0 2 640.56 601.30 20.53 o 7 0 2 44.96 54.18 8.56 o 8 0 2 2409.68 2424.99 79.05 o 9 0 2 881.03 898.96 42.31 o -9 1 2 54.91 41.66 12.78 o -8 1 2 766.83 748.65 28.53 o -7 1 2 373.73 359.07 18.56 o -6 1 2 1060.22 1049.86 33.05 o -5 1 2 7823.17 7858.31 189.21 o -4 1 2 5262.77 5257.40 128.49 o -3 1 2 4264.16 4252.86 107.97 o -2 1 2 5910.43 5956.73 156.93 o -1 1 2 1107.03 1201.40 32.08 o 0 1 2 16351.59 14634.68 727.92 o 1 1 2 1100.20 1230.68 30.57 o 2 1 2 5551.00 5637.14 118.08 o 3 1 2 4569.56 4611.73 107.14 o 4 1 2 5270.12 5277.00 117.02 o 5 1 2 7751.38 7708.05 172.37 o 6 1 2 1132.40 1131.08 29.62 o 7 1 2 417.31 406.18 15.87 o 8 1 2 679.06 652.91 34.59 o 9 1 2 50.09 42.69 19.16 o -9 2 2 797.19 772.85 38.15 o -8 2 2 725.09 709.39 34.82 o -7 2 2 508.70 483.29 18.87 o -6 2 2 2008.20 1927.43 53.83 o -5 2 2 2280.95 2266.42 54.29 o -4 2 2 1736.47 1791.81 64.87 o -3 2 2 2245.17 2317.16 79.51 o -2 2 2 3798.36 3957.39 111.84 o -1 2 2 912.37 868.20 26.40 o 0 2 2 20746.45 19072.79 522.75 o 1 2 2 851.01 847.24 27.66 o 2 2 2 4066.73 4179.93 100.55 o 3 2 2 2552.39 2565.84 52.03 o 4 2 2 2090.21 2180.19 43.65 o 5 2 2 2062.48 2041.63 49.14 o 6 2 2 1873.03 1841.55 47.90 o 7 2 2 527.75 514.34 21.40 o 8 2 2 713.44 661.71 34.22 o 9 2 2 715.15 681.07 53.45 o -9 3 2 349.52 311.82 22.76 o -8 3 2 526.80 461.69 35.80 o -7 3 2 1325.01 1271.17 45.48 o -6 3 2 728.50 718.31 25.87 o -5 3 2 2408.27 2413.28 79.05 o -4 3 2 2661.15 2627.26 70.16 o -3 3 2 11320.32 12340.37 327.61 o -2 3 2 901.06 831.83 23.27 o -1 3 2 3473.39 3574.70 83.50 o 0 3 2 2800.17 2687.80 65.76 o 1 3 2 3020.90 3158.17 109.34 o 2 3 2 798.75 744.08 23.10 o 3 3 2 10848.08 11757.26 290.71 o 4 3 2 2355.84 2348.40 69.36 o 5 3 2 2380.67 2419.47 67.68 o 6 3 2 565.79 530.69 20.72 o 7 3 2 1302.42 1252.13 45.42 o 8 3 2 455.93 396.72 26.73 o 9 3 2 295.63 246.41 29.92 o -9 4 2 145.90 130.09 16.38 o -8 4 2 112.26 102.64 14.97 o -7 4 2 1048.79 1006.00 39.49 o -6 4 2 1385.85 1401.76 49.99 o -5 4 2 290.01 278.36 15.45 o -4 4 2 308.51 304.60 14.70 o -3 4 2 1349.98 1316.70 37.01 o -2 4 2 4063.38 4241.14 116.10 o -1 4 2 946.23 909.30 24.73 o 0 4 2 2269.97 2385.63 58.65 o 1 4 2 1066.20 1057.19 28.18 o 2 4 2 4028.36 4208.84 104.31 o 3 4 2 1228.06 1233.40 32.42 o 4 4 2 424.51 454.42 12.82 o 5 4 2 291.56 287.65 16.03 o 6 4 2 1454.28 1465.12 50.22 o 7 4 2 1166.76 1125.98 40.06 o 8 4 2 105.47 111.27 15.60 o 9 4 2 87.80 72.93 15.68 o -8 5 2 132.01 134.19 13.90 o -7 5 2 380.98 368.65 19.45 o -6 5 2 293.93 297.75 16.29 o -5 5 2 265.96 280.33 15.30 o -4 5 2 770.42 755.82 28.58 o -3 5 2 2105.39 2114.00 63.58 o -2 5 2 2224.86 2110.66 59.01 o -1 5 2 1607.17 1602.38 41.95 o 0 5 2 2.68 12.26 2.68 o 1 5 2 1755.70 1756.23 41.98 o 2 5 2 2144.39 2090.87 48.04 o 3 5 2 2352.89 2362.46 56.57 o 4 5 2 769.66 764.30 24.56 o 5 5 2 186.74 177.60 15.16 o 6 5 2 200.51 201.80 14.22 o 7 5 2 310.88 311.35 19.27 o 8 5 2 120.18 124.77 16.75 o -8 6 2 226.77 238.51 17.25 o -7 6 2 1005.27 1005.04 40.30 o -6 6 2 707.75 675.87 28.84 o -5 6 2 36.83 37.78 9.85 o -4 6 2 1141.99 1084.23 37.26 o -3 6 2 1046.20 1090.52 31.01 o -2 6 2 2442.64 2484.97 61.05 o -1 6 2 102.58 112.37 5.22 o 0 6 2 4.43 3.47 3.22 o 1 6 2 63.61 68.64 3.89 o 2 6 2 2423.00 2419.36 56.09 o 3 6 2 903.45 944.69 26.77 o 4 6 2 977.66 987.60 37.12 o 5 6 2 36.37 37.45 9.53 o 6 6 2 766.57 731.21 29.43 o 7 6 2 1102.45 1107.57 40.87 o 8 6 2 296.74 280.35 19.65 o -7 7 2 689.74 671.16 29.10 o -6 7 2 1137.79 1098.25 40.76 o -5 7 2 591.27 553.64 23.81 o -4 7 2 311.81 309.09 16.75 o -3 7 2 1338.47 1263.13 49.48 o -2 7 2 1636.65 1604.96 46.76 o -1 7 2 1137.39 1156.85 29.57 o 0 7 2 1.15 4.47 3.88 o 1 7 2 1118.67 1104.28 29.66 o 2 7 2 1631.53 1625.36 46.32 o 3 7 2 1608.34 1603.76 43.17 o 4 7 2 360.36 357.86 17.60 o 5 7 2 519.48 486.85 23.14 o 6 7 2 1085.40 1046.03 40.22 o 7 7 2 619.21 626.86 29.02 o -7 8 2 173.86 182.39 15.63 o -6 8 2 429.14 436.39 22.77 o -5 8 2 240.29 252.43 19.64 o -4 8 2 267.91 264.11 14.75 o -3 8 2 666.03 673.12 25.36 o -2 8 2 2068.59 2071.15 63.64 o -1 8 2 411.15 422.18 17.67 o 0 8 2 1382.44 1377.57 32.40 o 1 8 2 417.59 424.25 12.96 o 2 8 2 1756.70 1780.22 63.38 o 3 8 2 593.84 600.95 24.22 o 4 8 2 236.89 231.36 14.43 o 5 8 2 249.07 245.80 15.47 o 6 8 2 502.14 523.05 23.96 o 7 8 2 189.84 176.10 15.60 o -6 9 2 53.63 63.57 13.32 o -5 9 2 345.99 322.95 18.37 o -4 9 2 136.22 126.85 11.78 o -3 9 2 1079.91 1017.46 38.11 o -2 9 2 258.65 274.13 15.20 o -1 9 2 142.23 149.47 13.28 o 0 9 2 208.30 202.84 11.12 o 1 9 2 178.40 190.17 8.29 o 2 9 2 319.53 325.07 14.38 o 3 9 2 1128.16 1126.84 47.53 o 4 9 2 147.65 137.89 14.82 o 5 9 2 322.85 319.54 43.20 o 6 9 2 46.41 50.41 13.42 o -5 10 2 393.87 397.66 20.91 o -4 10 2 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