#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223036.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_2223036_Fobs loop_ _publ_author_name 'Liu, Hai-Xing' 'Dong, Gui-Ying' 'Ma, Zhi-Hong' 'Cui, Guang-Hua' _publ_section_title ; Diaquabis(1,10-phenanthroline)magnesium dichromate(VI) 1,10-phenanthroline disolvate ; _journal_coeditor_code CV2597 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1026 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 123.494 _cell_angle_gamma 90.000 _cell_length_a 16.7611 _cell_length_b 22.1720 _cell_length_c 13.9959 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file cv2597Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 559.30 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 140433.53 149177.06 1168.07 o 6 0 0 2679.36 2748.46 27.63 o 8 0 0 11389.96 10085.52 134.25 o 10 0 0 17378.17 17964.14 117.00 o 12 0 0 153.72 162.81 9.76 o 14 0 0 10.95 25.73 10.37 o 16 0 0 0.36 -9.13 36.53 o 3 1 0 17782.63 18232.81 130.75 o 5 1 0 14388.80 14531.08 156.64 o 7 1 0 16.24 14.56 4.19 o 9 1 0 560.24 393.59 8.52 o 11 1 0 680.23 680.36 9.81 o 13 1 0 1003.44 988.99 12.99 o 15 1 0 147.86 91.43 8.59 o 2 2 0 156.14 374.00 5.03 o 4 2 0 1983.14 1958.66 19.30 o 6 2 0 171.70 180.09 6.01 o 8 2 0 315.77 292.85 7.89 o 10 2 0 610.99 530.43 13.76 o 12 2 0 104.27 120.92 8.64 o 14 2 0 322.17 262.65 7.55 o 16 2 0 15.11 6.39 25.83 o 1 3 0 3674.44 3511.49 23.42 o 3 3 0 21587.52 24835.22 103.02 o 5 3 0 2567.61 2466.22 17.59 o 7 3 0 1815.26 1911.50 13.98 o 9 3 0 94.49 123.22 6.32 o 11 3 0 769.04 691.68 12.66 o 13 3 0 302.63 287.06 10.45 o 15 3 0 57.55 63.65 8.64 o 0 4 0 101329.34 115872.48 807.02 o 2 4 0 12633.52 14892.93 81.22 o 4 4 0 5937.38 5283.79 29.22 o 6 4 0 222.10 234.14 8.31 o 8 4 0 4627.70 4206.67 28.26 o 10 4 0 470.34 529.24 10.28 o 12 4 0 366.67 459.79 11.74 o 14 4 0 243.34 242.55 13.01 o 16 4 0 28.78 53.01 29.04 o 1 5 0 49851.31 55128.88 321.11 o 3 5 0 77187.11 86856.81 389.40 o 5 5 0 12131.01 10107.70 48.62 o 7 5 0 1376.03 1152.75 16.76 o 9 5 0 6952.43 6732.75 43.91 o 11 5 0 1024.72 990.64 13.97 o 13 5 0 732.44 787.66 16.49 o 15 5 0 0.68 3.65 18.24 o 0 6 0 46650.68 46288.34 376.27 o 2 6 0 61369.29 71510.10 375.16 o 4 6 0 58746.03 61842.73 277.03 o 6 6 0 14021.29 13217.71 64.84 o 8 6 0 683.59 602.65 14.59 o 10 6 0 1619.23 1595.06 21.81 o 12 6 0 2945.36 2823.33 28.04 o 14 6 0 1787.17 1695.79 36.42 o 16 6 0 173.48 179.43 32.76 o 1 7 0 2013.75 1244.55 32.06 o 3 7 0 10130.94 12400.93 67.84 o 5 7 0 3269.13 2774.64 21.57 o 7 7 0 1520.05 1509.68 16.04 o 9 7 0 2776.71 2586.32 25.91 o 11 7 0 1006.09 982.48 15.64 o 13 7 0 342.36 321.96 9.62 o 15 7 0 13.12 24.43 17.02 o 0 8 0 1846.56 1640.01 43.84 o 2 8 0 415.26 510.21 23.07 o 4 8 0 1708.87 2053.67 21.85 o 6 8 0 4082.00 4174.21 29.19 o 8 8 0 0.94 6.31 9.08 o 10 8 0 404.10 396.86 17.39 o 12 8 0 1496.34 1559.33 17.22 o 14 8 0 29.94 21.19 7.39 o 1 9 0 257.98 239.42 19.99 o 3 9 0 510.02 508.90 20.12 o 5 9 0 1395.61 1476.77 22.00 o 7 9 0 585.70 653.17 19.22 o 9 9 0 1586.22 1583.53 22.47 o 11 9 0 1124.10 1035.82 20.12 o 13 9 0 75.48 97.70 9.42 o 15 9 0 54.57 79.73 12.87 o 0 10 0 1250.43 1358.97 39.25 o 2 10 0 90.85 98.14 20.06 o 4 10 0 3520.54 2570.24 31.20 o 6 10 0 865.05 693.32 18.98 o 8 10 0 586.82 576.82 20.31 o 10 10 0 2120.97 2075.57 23.27 o 12 10 0 26.11 18.04 16.60 o 14 10 0 40.58 69.54 10.67 o 1 11 0 3532.96 2818.69 41.44 o 3 11 0 4971.83 4493.00 47.79 o 5 11 0 22456.37 21477.25 119.21 o 7 11 0 138.00 202.82 16.14 o 9 11 0 1176.03 1233.66 23.47 o 11 11 0 49.91 55.87 15.07 o 13 11 0 1341.97 1421.49 23.19 o 15 11 0 358.40 323.14 19.00 o 0 12 0 28218.07 26039.82 234.83 o 2 12 0 3183.00 2775.83 41.99 o 4 12 0 7556.67 6655.11 50.20 o 6 12 0 3138.96 2851.35 32.25 o 8 12 0 196.50 130.19 19.75 o 10 12 0 1646.03 1669.41 26.93 o 12 12 0 54.19 45.66 18.18 o 14 12 0 40.79 34.86 12.95 o 1 13 0 5770.42 5870.80 57.17 o 3 13 0 77.99 49.80 24.11 o 5 13 0 5698.96 4994.09 45.18 o 7 13 0 9.55 -7.75 18.02 o 9 13 0 12451.98 12759.69 85.71 o 11 13 0 7.45 11.85 12.17 o 13 13 0 429.95 512.51 24.35 o 0 14 0 13308.92 14563.42 148.38 o 2 14 0 40.92 41.37 26.88 o 4 14 0 413.40 392.15 24.30 o 6 14 0 768.16 768.30 27.51 o 8 14 0 36.78 62.78 18.78 o 10 14 0 814.35 709.55 20.83 o 12 14 0 52.91 44.35 21.02 o 14 14 0 348.65 334.10 24.02 o 1 15 0 138.11 223.90 37.33 o 3 15 0 2650.41 2712.38 51.11 o 5 15 0 205.72 195.94 23.37 o 7 15 0 313.46 309.27 23.27 o 9 15 0 6.57 14.49 15.32 o 11 15 0 33.45 15.45 15.82 o 13 15 0 519.89 587.60 25.55 o 0 16 0 8344.98 7913.22 110.71 o 2 16 0 268.69 247.69 36.51 o 4 16 0 8143.26 7934.59 66.30 o 6 16 0 2284.97 2113.04 76.32 o 8 16 0 407.89 502.04 27.68 o 10 16 0 239.09 250.38 25.26 o 12 16 0 326.85 385.23 18.88 o 1 17 0 6566.27 6443.16 83.70 o 3 17 0 257.96 237.34 34.26 o 5 17 0 1800.56 1705.32 36.72 o 7 17 0 2113.64 2237.43 38.65 o 9 17 0 1720.69 1833.06 30.79 o 11 17 0 199.04 159.15 23.04 o 0 18 0 620.97 602.66 70.08 o 2 18 0 463.00 503.65 46.97 o 4 18 0 3658.30 3653.72 52.96 o 6 18 0 5942.18 5840.92 62.20 o 8 18 0 136.75 144.84 22.16 o 10 18 0 448.82 450.43 36.24 o 12 18 0 17.54 37.69 16.91 o 1 19 0 14.48 40.94 36.07 o 3 19 0 1667.84 1705.91 46.07 o 5 19 0 1327.44 1257.95 35.19 o 7 19 0 4.04 17.86 22.01 o 9 19 0 2.09 19.62 20.78 o 11 19 0 1.70 1.59 15.31 o 0 20 0 7.67 3.35 52.02 o 2 20 0 412.40 420.44 41.40 o 4 20 0 341.88 319.88 31.26 o 6 20 0 521.75 494.69 30.06 o 8 20 0 40.33 39.05 20.99 o 10 20 0 88.63 83.96 20.50 o 1 21 0 867.15 857.35 44.51 o 3 21 0 16.55 12.00 29.49 o 5 21 0 43.73 21.60 25.08 o 7 21 0 161.74 181.93 41.90 o 9 21 0 350.84 313.04 77.74 o 0 22 0 1610.01 1586.31 67.06 o 2 22 0 1.36 14.94 30.44 o 4 22 0 1440.07 1460.90 40.61 o 6 22 0 443.81 312.07 80.21 o 8 22 0 613.13 616.64 30.42 o 1 23 0 135.82 202.95 41.50 o 3 23 0 118.09 162.81 36.22 o 5 23 0 23.94 33.07 31.68 o 7 23 0 354.27 308.65 38.55 o 0 24 0 238.62 392.34 56.94 o 2 24 0 86.60 115.73 36.46 o 4 24 0 242.82 219.10 42.77 o 6 24 0 88.49 40.90 28.22 o 1 25 0 74.16 107.03 37.74 o 3 25 0 23.15 52.60 33.92 o 5 25 0 1.19 51.79 28.80 o 0 26 0 1.64 7.38 46.96 o 2 26 0 78.59 95.90 42.31 o -15 1 1 550.60 533.75 12.66 o -13 1 1 183.28 226.32 12.39 o -11 1 1 2415.03 2628.80 23.84 o -9 1 1 14367.99 14509.59 73.28 o -7 1 1 1358.06 1282.98 12.27 o -5 1 1 23089.80 23331.99 166.37 o -3 1 1 13141.18 15170.01 73.51 o 3 1 1 7445.12 6447.99 95.74 o 5 1 1 3434.18 3182.00 17.91 o 7 1 1 842.49 504.35 8.42 o 9 1 1 2206.02 2034.82 16.25 o 11 1 1 60.41 80.76 5.02 o 13 1 1 12.06 14.69 6.44 o 15 1 1 0.48 -3.65 25.83 o -16 2 1 340.72 336.29 13.54 o -14 2 1 6489.82 6678.08 41.92 o -12 2 1 1408.58 1280.08 18.11 o -10 2 1 1465.46 1573.23 17.79 o -8 2 1 3733.11 3326.11 19.00 o -6 2 1 6153.06 6058.28 33.92 o -4 2 1 18045.33 18775.56 85.42 o -2 2 1 16231.65 19178.14 133.29 o 2 2 1 10.29 86.11 7.62 o 4 2 1 26267.87 25630.83 270.60 o 6 2 1 658.84 880.44 7.64 o 8 2 1 26504.84 27843.69 363.22 o 10 2 1 229.11 271.92 8.78 o 12 2 1 2700.94 2650.34 50.35 o 14 2 1 739.25 711.41 56.62 o -15 3 1 32.44 24.44 7.23 o -13 3 1 1024.97 1002.57 23.91 o -11 3 1 1011.15 1147.12 15.92 o -9 3 1 5560.55 5245.56 28.86 o -7 3 1 176.31 195.32 8.52 o -5 3 1 7976.92 7695.25 40.97 o -3 3 1 3.05 46.31 7.04 o -1 3 1 61522.14 65784.02 314.39 o 1 3 1 1069.96 1352.11 12.37 o 3 3 1 31863.60 31918.07 169.59 o 5 3 1 13303.83 13727.02 105.94 o 7 3 1 92.74 36.92 5.24 o 9 3 1 15240.10 15365.80 84.84 o 11 3 1 4.15 10.58 5.51 o 13 3 1 1396.43 1284.35 37.53 o 15 3 1 84.27 68.24 31.05 o -16 4 1 28.26 43.10 11.05 o -14 4 1 1504.48 1424.52 22.10 o -12 4 1 1014.26 980.56 16.13 o -10 4 1 8351.78 8065.47 41.69 o -8 4 1 3238.24 2863.10 21.57 o -6 4 1 120.14 210.03 8.54 o -4 4 1 55432.57 71415.20 290.86 o -2 4 1 14748.02 14774.46 82.08 o 0 4 1 17036.78 17861.16 96.65 o 2 4 1 1516.25 1489.23 18.58 o 4 4 1 6493.16 5312.21 28.46 o 6 4 1 1571.80 1783.89 25.40 o 8 4 1 2612.36 2295.82 15.76 o 10 4 1 5100.28 4878.35 31.62 o 12 4 1 819.66 819.72 24.63 o 14 4 1 192.24 134.31 9.90 o -15 5 1 33.72 31.86 10.92 o -13 5 1 21.63 34.28 9.00 o -11 5 1 124.76 109.56 8.45 o -9 5 1 57.16 55.24 9.24 o -7 5 1 143.68 202.93 9.58 o -5 5 1 1099.23 1544.30 14.73 o -3 5 1 312820.47 352734.72 1623.65 o -1 5 1 5928.61 4863.16 50.20 o 1 5 1 36608.18 39981.23 191.04 o 3 5 1 75.59 147.59 10.63 o 5 5 1 1138.63 799.55 11.69 o 7 5 1 616.35 618.43 14.24 o 9 5 1 2991.27 2771.12 18.70 o 11 5 1 84.80 80.89 6.78 o 13 5 1 451.00 414.59 43.49 o 15 5 1 139.78 147.53 32.21 o -16 6 1 0.02 3.52 15.91 o -14 6 1 1.29 4.80 7.58 o -12 6 1 2344.96 2309.45 22.09 o -10 6 1 0.36 10.39 10.73 o -8 6 1 485.40 446.49 17.43 o -6 6 1 8282.44 8464.12 43.51 o -4 6 1 597.21 864.82 16.75 o -2 6 1 23955.67 27707.27 804.25 o 0 6 1 2684.79 3401.08 44.63 o 2 6 1 1066.05 1149.23 18.94 o 4 6 1 7412.11 6974.64 40.18 o 6 6 1 184.43 175.07 10.58 o 8 6 1 2632.46 2620.17 25.02 o 10 6 1 683.07 805.49 14.17 o 12 6 1 150.24 141.02 8.57 o 14 6 1 6.27 14.82 12.85 o -15 7 1 375.82 441.62 21.21 o -13 7 1 1586.52 1525.53 22.18 o -11 7 1 4343.36 4565.02 39.31 o -9 7 1 1761.45 1627.65 22.59 o -7 7 1 1386.72 1384.22 16.41 o -5 7 1 12379.39 10525.40 58.93 o -3 7 1 6225.48 5974.95 45.13 o -1 7 1 706.62 873.93 26.21 o 1 7 1 12284.36 11704.09 76.76 o 3 7 1 9304.83 8548.12 50.22 o 5 7 1 27348.42 28028.75 187.47 o 7 7 1 491.61 451.08 10.83 o 9 7 1 395.04 470.31 14.62 o 11 7 1 664.44 667.41 11.24 o 13 7 1 767.45 812.34 22.47 o 15 7 1 252.68 273.29 34.80 o -16 8 1 96.39 125.43 21.21 o -14 8 1 307.39 253.96 11.61 o -12 8 1 10583.63 10342.33 70.00 o -10 8 1 1851.69 1784.84 23.79 o -8 8 1 4620.19 4252.71 29.30 o -6 8 1 6.72 79.66 12.51 o -4 8 1 3086.16 4606.85 33.28 o -2 8 1 3824.02 4365.90 41.75 o 0 8 1 4426.46 3398.34 35.99 o 2 8 1 253.96 257.94 15.23 o 4 8 1 3194.44 2346.33 23.41 o 6 8 1 1510.70 1280.64 18.79 o 8 8 1 8339.89 8332.70 85.36 o 10 8 1 3042.33 3001.04 32.89 o 12 8 1 1184.53 1178.29 29.92 o 14 8 1 161.43 152.62 12.18 o -15 9 1 669.43 612.96 14.72 o -13 9 1 4.98 9.93 9.92 o -11 9 1 318.54 262.38 16.81 o -9 9 1 5097.52 4724.65 39.84 o -7 9 1 202.78 224.12 13.46 o -5 9 1 13746.22 11696.96 69.13 o -3 9 1 1611.37 2163.72 33.96 o -1 9 1 7993.30 7081.42 54.02 o 1 9 1 2761.70 2323.90 32.38 o 3 9 1 3439.02 2787.22 32.22 o 5 9 1 9286.80 7825.08 49.28 o 7 9 1 2138.91 2120.41 23.36 o 9 9 1 1346.77 1165.28 17.55 o 11 9 1 842.88 741.47 17.59 o 13 9 1 1126.90 1159.20 31.57 o -16 10 1 37.90 22.14 15.71 o -14 10 1 62.47 55.90 11.52 o -12 10 1 98.44 79.99 17.85 o -10 10 1 90.53 68.08 15.25 o -8 10 1 0.88 11.04 12.46 o -6 10 1 623.42 1129.25 21.18 o -4 10 1 6897.53 6566.90 56.09 o -2 10 1 365.25 519.14 35.94 o 0 10 1 5106.33 4585.97 46.69 o 2 10 1 59.60 83.68 21.66 o 4 10 1 13332.93 11958.12 74.12 o 6 10 1 4175.95 3958.89 38.10 o 8 10 1 7856.31 7567.57 49.60 o 10 10 1 4.05 12.74 13.45 o 12 10 1 748.49 795.47 20.29 o 14 10 1 522.75 536.01 27.13 o -15 11 1 714.17 577.93 22.01 o -13 11 1 29.37 6.93 14.40 o -11 11 1 207.80 281.52 19.55 o -9 11 1 6.74 14.81 13.72 o -7 11 1 3241.54 3499.67 34.80 o -5 11 1 11805.15 12587.65 77.69 o -3 11 1 438.25 515.25 26.13 o -1 11 1 10059.11 9311.65 73.38 o 1 11 1 131.51 160.34 22.72 o 3 11 1 6.40 13.18 19.97 o 5 11 1 8.91 65.00 16.97 o 7 11 1 2545.68 2489.27 31.73 o 9 11 1 646.66 578.40 20.25 o 11 11 1 185.63 186.20 14.51 o 13 11 1 129.68 97.22 9.90 o -14 12 1 799.62 722.20 26.56 o -12 12 1 222.58 241.12 21.21 o -10 12 1 2357.08 2492.90 32.08 o -8 12 1 1105.98 1135.11 23.92 o -6 12 1 704.93 919.49 24.80 o -4 12 1 2664.23 2708.01 39.59 o -2 12 1 21.76 64.31 22.65 o 0 12 1 1313.85 1736.49 43.53 o 2 12 1 58.25 29.08 20.99 o 4 12 1 6759.33 6627.24 54.15 o 6 12 1 288.89 263.80 18.83 o 8 12 1 3674.14 3772.70 42.48 o 10 12 1 6.50 1.02 10.63 o 12 12 1 46.98 46.10 14.76 o 14 12 1 170.94 135.65 17.18 o -15 13 1 322.68 263.08 15.52 o -13 13 1 472.08 454.94 22.88 o -11 13 1 324.20 356.32 23.03 o -9 13 1 12498.78 11939.05 150.43 o -7 13 1 71.23 118.80 23.48 o -5 13 1 4541.23 4022.16 41.69 o -3 13 1 50.43 25.13 21.99 o -1 13 1 11373.09 10611.65 81.14 o 1 13 1 5994.25 5351.29 53.53 o 3 13 1 561.81 538.52 23.88 o 5 13 1 7500.23 7039.24 54.29 o 7 13 1 36.65 90.61 17.59 o 9 13 1 427.47 467.64 19.83 o 11 13 1 36.37 17.07 11.65 o 13 13 1 177.86 225.22 23.73 o -14 14 1 396.73 503.57 31.73 o -12 14 1 191.03 263.49 28.18 o -10 14 1 47.38 66.05 16.81 o -8 14 1 2591.24 2599.60 36.53 o -6 14 1 3850.51 3521.32 39.65 o -4 14 1 5697.52 5199.33 55.86 o -2 14 1 124.98 135.22 29.33 o 0 14 1 513.46 774.05 32.43 o 2 14 1 176.73 177.43 27.84 o 4 14 1 5603.37 5056.26 49.10 o 6 14 1 1103.20 1251.47 32.08 o 8 14 1 5311.49 5343.36 48.36 o 10 14 1 21.53 -0.49 11.85 o 12 14 1 357.12 448.31 19.91 o -13 15 1 564.92 686.09 35.51 o -11 15 1 4.30 12.13 14.20 o -9 15 1 61.08 112.40 19.68 o -7 15 1 251.54 261.48 25.29 o -5 15 1 3624.51 3419.38 46.45 o -3 15 1 1720.43 1768.22 44.03 o -1 15 1 7197.71 7482.80 72.12 o 1 15 1 433.95 377.88 40.49 o 3 15 1 8049.56 7783.45 63.46 o 5 15 1 3820.29 3632.47 50.65 o 7 15 1 231.82 246.55 25.51 o 9 15 1 96.32 127.84 18.33 o 11 15 1 0.56 12.32 13.09 o -12 16 1 82.33 71.03 19.32 o -10 16 1 984.33 1100.46 30.00 o -8 16 1 1343.53 1375.53 29.64 o -6 16 1 1160.65 1188.80 32.20 o -4 16 1 307.50 281.10 33.70 o -2 16 1 2425.61 2422.42 53.28 o 0 16 1 6052.62 6351.44 79.52 o 2 16 1 54.41 78.57 32.83 o 4 16 1 4790.51 4630.82 49.86 o 6 16 1 65.92 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