#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181036 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211626.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_2211626_Fobs loop_ _publ_author_name 'Wang, Xiao-Xia' 'Sun, Feng' 'Zhan, Qing-Guang' 'Wu, Jian-Zhong' _publ_section_title ; Tetraaqua(1,10-phenanthroline-5,6-dione-\k^2^N,N')manganese(II) sulfate dihydrate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3380 _journal_page_last m3382 _journal_volume 62 _journal_year 2006 _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 97.317 _cell_angle_gamma 90.000 _cell_length_a 9.6237 _cell_length_b 13.9117 _cell_length_c 13.8744 _exptl_crystal_F_000 964.00 _reflns_d_resolution_high 0.7694 _cod_data_source_file sj2162Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wxC16 in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 342.47 _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 12924.92 15050.88 318.25 o 4 0 0 817.86 741.52 20.85 o 6 0 0 4.23 52.51 8.63 o 8 0 0 8707.93 8525.27 235.95 o 10 0 0 19.21 -1.12 14.72 o 12 0 0 207.21 110.08 31.57 o 1 1 0 1648.37 1634.56 24.03 o 3 1 0 171.64 158.16 5.76 o 5 1 0 3933.43 4116.45 54.08 o 7 1 0 1126.13 1188.45 32.04 o 9 1 0 30.81 45.82 12.95 o 11 1 0 447.07 482.71 36.95 o 2 2 0 30730.09 30753.80 447.10 o 4 2 0 8360.48 8026.16 83.81 o 6 2 0 50.58 91.29 5.55 o 8 2 0 3619.26 3587.92 103.58 o 10 2 0 1070.64 1097.03 64.41 o 12 2 0 60.55 65.08 27.75 o 1 3 0 2782.01 2676.64 49.86 o 3 3 0 7197.06 7299.38 70.25 o 5 3 0 266.20 279.89 9.79 o 7 3 0 220.71 259.63 11.20 o 9 3 0 851.75 969.18 31.50 o 11 3 0 571.54 571.73 39.99 o 0 4 0 29318.44 29711.56 628.20 o 2 4 0 5726.15 5757.66 79.84 o 4 4 0 171.34 204.29 5.73 o 6 4 0 590.54 571.74 16.33 o 8 4 0 1057.76 1000.92 22.56 o 10 4 0 472.61 532.60 36.34 o 12 4 0 25.66 2.99 14.10 o 1 5 0 728.43 688.62 15.99 o 3 5 0 599.04 624.38 12.64 o 5 5 0 214.12 224.00 8.01 o 7 5 0 379.10 468.29 13.31 o 9 5 0 870.69 900.86 25.91 o 11 5 0 1011.50 921.77 47.15 o 0 6 0 29.64 115.88 6.82 o 2 6 0 4641.14 4536.77 40.23 o 4 6 0 319.95 365.23 9.16 o 6 6 0 72.86 71.80 6.44 o 8 6 0 491.25 499.44 20.70 o 10 6 0 608.54 631.47 28.92 o 1 7 0 8500.28 9314.95 71.39 o 3 7 0 1958.20 1975.35 22.13 o 5 7 0 170.27 141.58 7.11 o 7 7 0 27.58 47.06 7.32 o 9 7 0 1462.80 1346.43 34.30 o 11 7 0 288.98 328.63 24.43 o 0 8 0 13399.38 12032.01 121.74 o 2 8 0 1602.30 1470.03 16.97 o 4 8 0 384.10 464.28 12.76 o 6 8 0 33.53 29.87 8.00 o 8 8 0 790.41 794.96 19.69 o 10 8 0 55.10 26.63 10.73 o 1 9 0 315.48 269.79 6.87 o 3 9 0 57.76 63.95 4.26 o 5 9 0 1909.29 1925.12 24.84 o 7 9 0 281.55 280.86 12.79 o 9 9 0 361.46 354.89 19.69 o 0 10 0 11812.54 11448.67 122.56 o 2 10 0 2633.18 2575.99 27.43 o 4 10 0 15.86 7.09 4.14 o 6 10 0 1.03 1.42 4.64 o 8 10 0 447.60 505.87 21.08 o 10 10 0 9.96 6.10 9.62 o 1 11 0 503.58 564.08 12.21 o 3 11 0 158.55 153.72 7.65 o 5 11 0 813.17 805.98 17.55 o 7 11 0 149.11 155.04 10.07 o 9 11 0 78.19 65.54 9.70 o 0 12 0 1584.92 1525.34 31.23 o 2 12 0 1502.07 1397.37 23.20 o 4 12 0 40.55 49.67 8.36 o 6 12 0 188.49 206.41 12.06 o 8 12 0 109.80 112.38 16.53 o 1 13 0 195.53 146.35 9.38 o 3 13 0 322.74 367.32 15.68 o 5 13 0 140.17 121.75 10.07 o 7 13 0 14.23 13.02 8.25 o 0 14 0 44.77 94.86 18.82 o 2 14 0 577.00 569.59 29.44 o 4 14 0 36.73 8.06 6.70 o 6 14 0 45.17 42.71 8.64 o 1 15 0 49.22 30.37 7.55 o 3 15 0 252.90 246.30 17.20 o 5 15 0 26.57 14.85 7.81 o 0 16 0 649.67 599.99 33.47 o 2 16 0 63.89 65.42 10.41 o 4 16 0 65.12 110.84 13.11 o 1 17 0 24.66 17.19 9.39 o 3 17 0 74.34 108.71 18.45 o 0 18 0 313.00 339.88 30.24 o -12 0 1 58.79 61.44 25.27 o -10 0 1 404.76 338.01 42.80 o -8 0 1 1153.99 1073.41 58.30 o -6 0 1 4821.28 4418.98 67.35 o -4 0 1 37.92 42.03 6.23 o -2 0 1 2.97 9.77 3.59 o 0 0 1 159.85 164.92 6.97 o 2 0 1 11382.34 12179.47 151.91 o 4 0 1 2860.55 3785.48 67.93 o 6 0 1 1707.03 1727.53 40.71 o 8 0 1 2725.24 2853.23 106.29 o 10 0 1 1359.18 1313.25 74.14 o 12 0 1 13.60 17.79 11.87 o -11 1 1 81.79 52.11 15.95 o -9 1 1 1103.58 1251.24 48.10 o -7 1 1 6591.85 6093.44 191.30 o -5 1 1 2706.05 2383.09 37.73 o -3 1 1 8348.15 8841.09 118.22 o -1 1 1 5764.62 5499.10 85.37 o 1 1 1 1665.60 1853.40 37.28 o 3 1 1 3684.48 3345.07 36.93 o 5 1 1 3218.97 3091.29 42.53 o 7 1 1 4930.69 4987.27 80.89 o 9 1 1 326.34 374.48 52.57 o 11 1 1 58.11 96.69 14.67 o -12 2 1 38.93 30.93 14.87 o -10 2 1 137.18 92.58 17.71 o -8 2 1 1099.01 1132.04 25.84 o -6 2 1 1506.61 1306.39 19.90 o -4 2 1 6.56 52.20 5.75 o -2 2 1 3387.13 3780.88 52.84 o 0 2 1 621.30 609.06 14.05 o 2 2 1 7840.68 7293.70 70.62 o 4 2 1 3804.44 3300.22 40.14 o 6 2 1 3366.64 3072.17 40.75 o 8 2 1 3.01 39.44 7.00 o 10 2 1 394.62 418.87 24.31 o 12 2 1 1.55 12.79 13.08 o -11 3 1 359.67 385.17 34.03 o -9 3 1 903.72 922.16 25.19 o -7 3 1 5390.19 5502.51 66.80 o -5 3 1 140.77 217.02 11.59 o -3 3 1 12.77 14.96 5.59 o -1 3 1 2255.90 2358.57 31.01 o 1 3 1 1266.83 1310.70 26.41 o 3 3 1 3763.54 3948.73 68.42 o 5 3 1 1958.02 1695.45 26.10 o 7 3 1 1041.02 1050.27 21.52 o 9 3 1 1291.20 1164.61 35.34 o 11 3 1 0.53 5.85 8.41 o -12 4 1 70.07 65.92 18.91 o -10 4 1 95.31 105.29 19.34 o -8 4 1 225.97 255.49 12.31 o -6 4 1 603.80 542.04 16.67 o -4 4 1 11158.55 11238.05 99.54 o -2 4 1 2168.30 2377.13 29.02 o 0 4 1 7057.20 7700.96 121.91 o 2 4 1 26152.45 26449.92 223.20 o 4 4 1 6576.84 6489.73 59.87 o 6 4 1 3.27 14.09 4.06 o 8 4 1 264.40 304.72 18.54 o 10 4 1 245.00 272.85 24.36 o -11 5 1 346.09 374.82 34.15 o -9 5 1 967.57 1084.49 35.09 o -7 5 1 2143.66 2209.14 31.71 o -5 5 1 144.01 141.31 6.44 o -3 5 1 1575.34 1738.09 20.79 o -1 5 1 1087.80 1070.09 15.87 o 1 5 1 6473.23 6629.61 77.74 o 3 5 1 139.57 216.43 5.60 o 5 5 1 4180.61 4333.58 44.58 o 7 5 1 1238.44 1285.64 25.35 o 9 5 1 1358.15 1313.75 31.91 o 11 5 1 1.75 6.55 12.26 o -10 6 1 97.06 91.14 13.82 o -8 6 1 753.27 757.00 20.49 o -6 6 1 2629.83 2694.30 36.45 o -4 6 1 208.35 234.15 7.10 o -2 6 1 281.51 287.80 6.34 o 0 6 1 5380.85 5106.29 55.82 o 2 6 1 11620.28 11189.12 85.86 o 4 6 1 3986.13 3940.83 37.31 o 6 6 1 1746.26 1761.52 24.60 o 8 6 1 112.56 97.89 9.56 o 10 6 1 86.22 122.26 12.82 o -11 7 1 176.38 198.95 21.89 o -9 7 1 1272.85 1217.66 32.36 o -7 7 1 2417.13 2386.75 35.78 o -5 7 1 303.08 349.13 11.09 o -3 7 1 6.83 25.71 3.47 o -1 7 1 88.08 82.95 5.12 o 1 7 1 1476.61 1577.55 16.87 o 3 7 1 737.43 806.12 11.95 o 5 7 1 65.72 79.97 6.55 o 7 7 1 336.88 385.12 20.76 o 9 7 1 1350.87 1470.61 48.05 o 11 7 1 4.29 4.62 12.87 o -10 8 1 3.14 0.24 10.69 o -8 8 1 313.58 321.24 15.63 o -6 8 1 2862.78 2937.45 39.64 o -4 8 1 1102.79 1103.45 19.17 o -2 8 1 1196.93 1266.71 15.20 o 0 8 1 3613.38 3724.63 31.12 o 2 8 1 7429.23 7367.29 56.89 o 4 8 1 835.04 974.85 16.51 o 6 8 1 429.02 463.23 12.75 o 8 8 1 144.58 180.02 11.65 o 10 8 1 59.40 90.73 14.52 o -9 9 1 1296.87 1238.29 29.72 o -7 9 1 865.78 792.40 19.79 o -5 9 1 1944.36 1944.62 27.31 o -3 9 1 349.01 350.88 10.01 o -1 9 1 547.77 705.07 12.46 o 1 9 1 549.65 592.24 9.45 o 3 9 1 465.24 445.73 8.85 o 5 9 1 360.05 362.24 11.30 o 7 9 1 857.06 802.90 29.15 o 9 9 1 30.40 37.09 10.08 o -10 10 1 0.30 -6.31 6.31 o -8 10 1 413.39 419.68 16.55 o -6 10 1 4325.07 4533.72 51.49 o -4 10 1 714.49 718.43 15.15 o -2 10 1 554.92 519.89 11.46 o 0 10 1 149.66 141.75 6.12 o 2 10 1 1202.60 1225.46 17.30 o 4 10 1 3.62 7.69 3.96 o 6 10 1 1915.93 1979.42 37.65 o 8 10 1 30.88 25.22 6.69 o 10 10 1 116.41 90.02 15.57 o -9 11 1 312.33 360.32 18.20 o -7 11 1 1263.62 1274.88 33.14 o -5 11 1 2647.76 2670.08 37.62 o -3 11 1 56.73 82.63 6.68 o -1 11 1 1351.32 1484.72 20.68 o 1 11 1 782.86 726.40 13.86 o 3 11 1 155.83 159.44 9.44 o 5 11 1 590.13 535.05 21.06 o 7 11 1 146.08 134.26 9.74 o 9 11 1 40.33 39.05 9.03 o -8 12 1 167.63 189.28 14.14 o -6 12 1 392.97 448.30 22.14 o -4 12 1 842.46 856.59 19.40 o -2 12 1 0.79 0.98 4.11 o 0 12 1 190.55 156.58 8.54 o 2 12 1 511.36 554.44 14.20 o 4 12 1 1410.52 1530.61 27.86 o 6 12 1 131.91 161.14 11.27 o 8 12 1 2.25 1.74 6.80 o -7 13 1 323.85 270.68 18.45 o -5 13 1 4.20 8.59 6.26 o -3 13 1 28.66 41.91 7.61 o -1 13 1 51.60 18.79 5.61 o 1 13 1 631.11 617.90 20.68 o 3 13 1 18.04 8.63 5.80 o 5 13 1 143.58 137.78 11.41 o 7 13 1 82.21 61.29 9.50 o -6 14 1 181.30 221.96 18.33 o -4 14 1 412.22 481.25 18.58 o -2 14 1 239.75 232.73 12.32 o 0 14 1 221.61 198.96 12.81 o 2 14 1 1005.21 1037.93 25.23 o 4 14 1 520.57 561.12 19.45 o 6 14 1 230.52 276.02 17.46 o -5 15 1 1.21 0.40 7.63 o -3 15 1 91.36 109.06 11.05 o -1 15 1 198.01 253.31 14.13 o 1 15 1 65.51 74.53 10.24 o 3 15 1 62.04 76.41 10.66 o 5 15 1 111.04 126.59 13.58 o -4 16 1 345.97 403.34 20.83 o -2 16 1 0.40 -6.49 6.49 o 0 16 1 6.81 5.70 7.49 o 2 16 1 290.35 305.07 21.45 o 4 16 1 545.41 578.18 24.32 o -3 17 1 6.65 2.77 7.79 o -1 17 1 44.09 28.26 9.48 o 1 17 1 14.67 0.20 9.16 o 3 17 1 10.93 11.71 10.03 o 0 18 1 30.96 32.72 11.33 o -12 0 2 4.89 12.47 21.57 o -10 0 2 795.09 824.54 57.85 o -8 0 2 1461.11 1363.96 67.18 o -6 0 2 42.89 57.75 7.75 o -4 0 2 87.61 90.42 14.38 o -2 0 2 8523.85 8553.05 188.36 o 0 0 2 19907.12 20013.07 421.65 o 2 0 2 5877.62 6975.92 170.85 o 4 0 2 59.25 74.21 6.90 o 6 0 2 1514.26 1380.75 34.60 o 8 0 2 70.03 77.96 21.23 o 10 0 2 69.87 102.00 27.18 o 12 0 2 17.61 8.63 10.90 o -11 1 2 906.97 870.78 45.00 o -9 1 2 283.15 276.38 25.45 o -7 1 2 4045.36 4209.46 60.35 o -5 1 2 4367.30 4132.72 49.47 o -3 1 2 2130.50 1897.39 40.92 o -1 1 2 394.47 371.19 11.04 o 1 1 2 300.33 235.89 5.19 o 3 1 2 353.81 370.15 10.91 o 5 1 2 147.65 216.61 13.89 o 7 1 2 387.39 330.33 15.79 o 9 1 2 3354.46 3100.84 174.04 o 11 1 2 1315.65 1241.73 41.31 o -12 2 2 3.62 -0.76 13.93 o -10 2 2 2.65 18.66 11.46 o -8 2 2 2.85 8.21 4.79 o -6 2 2 783.42 804.34 15.17 o -4 2 2 14.30 83.47 5.92 o -2 2 2 564.27 790.66 17.18 o 0 2 2 17416.37 17705.30 229.70 o 2 2 2 2091.83 2324.20 29.32 o 4 2 2 37.82 39.81 5.02 o 6 2 2 1158.43 1054.00 19.86 o 8 2 2 1021.11 1046.02 31.76 o 10 2 2 170.35 198.71 18.35 o 12 2 2 16.56 13.54 11.07 o -11 3 2 30.28 27.65 14.09 o -9 3 2 25.56 21.73 10.90 o -7 3 2 937.71 895.01 19.53 o -5 3 2 26322.38 27103.97 242.63 o -3 3 2 403.91 370.43 15.83 o -1 3 2 312.88 386.02 7.15 o 1 3 2 1571.86 1627.52 34.29 o 3 3 2 27989.86 29235.29 248.83 o 5 3 2 1205.57 1265.73 19.56 o 7 3 2 441.84 448.86 14.01 o 9 3 2 959.16 909.26 31.49 o 11 3 2 1377.16 1440.23 44.88 o -12 4 2 39.65 27.65 15.87 o -10 4 2 102.19 70.70 12.94 o -8 4 2 95.97 106.89 10.89 o -6 4 2 1329.17 1500.11 20.84 o -4 4 2 10507.73 10286.89 97.98 o -2 4 2 6875.42 6759.60 72.08 o 0 4 2 7858.44 7645.16 86.90 o 2 4 2 1246.34 1126.83 23.46 o 4 4 2 983.25 1241.54 17.35 o 6 4 2 53.70 55.28 5.46 o 8 4 2 2740.25 2765.74 48.23 o 10 4 2 637.20 652.29 32.81 o -11 5 2 0.76 -2.28 11.47 o -9 5 2 2.35 4.30 7.04 o -7 5 2 1271.14 1295.09 25.71 o -5 5 2 8529.75 8867.09 80.73 o -3 5 2 690.42 689.73 10.89 o -1 5 2 2551.93 2392.74 29.68 o 1 5 2 3177.19 3212.92 41.21 o 3 5 2 15251.68 16629.81 124.43 o 5 5 2 2.36 8.84 3.33 o 7 5 2 199.35 228.57 11.44 o 9 5 2 466.23 476.08 19.53 o 11 5 2 751.53 801.73 33.50 o -10 6 2 313.00 311.54 29.17 o -8 6 2 38.75 44.75 7.34 o -6 6 2 138.41 221.22 9.59 o -4 6 2 5379.47 5393.46 46.61 o -2 6 2 6354.39 5957.16 55.27 o 0 6 2 11817.04 12013.84 121.07 o 2 6 2 6101.12 6317.35 54.93 o 4 6 2 1290.17 1237.42 17.19 o 6 6 2 697.96 631.49 13.90 o 8 6 2 2915.58 2788.14 44.26 o 10 6 2 405.25 415.21 22.46 o -11 7 2 3.98 14.92 10.87 o -9 7 2 249.98 222.00 13.86 o -7 7 2 882.37 769.01 20.18 o -5 7 2 4583.57 4681.98 45.47 o -3 7 2 1145.91 1094.97 15.99 o -1 7 2 36.56 51.79 3.96 o 1 7 2 2376.03 2572.69 45.91 o 3 7 2 1507.03 1456.49 17.38 o 5 7 2 22.09 16.64 3.78 o 7 7 2 307.22 277.53 10.86 o 9 7 2 378.84 432.83 20.33 o 11 7 2 430.04 452.99 53.81 o -10 8 2 268.46 246.73 20.88 o -8 8 2 143.72 207.09 13.12 o -6 8 2 796.34 862.35 27.82 o -4 8 2 2533.06 2414.44 35.33 o -2 8 2 4204.24 4027.44 41.35 o 0 8 2 3640.54 3450.63 35.76 o 2 8 2 7.66 35.49 3.40 o 4 8 2 14.70 21.77 3.84 o 6 8 2 970.58 1018.64 18.93 o 8 8 2 1951.20 1832.21 35.21 o 10 8 2 234.58 214.00 22.20 o -9 9 2 12.81 17.90 7.02 o -7 9 2 1188.22 1114.55 23.96 o -5 9 2 133.01 151.60 9.17 o -3 9 2 1261.34 1273.76 19.53 o -1 9 2 513.44 501.78 9.79 o 1 9 2 928.83 946.64 15.16 o 3 9 2 267.60 294.52 7.68 o 5 9 2 649.53 603.36 19.92 o 7 9 2 664.36 615.60 15.88 o 9 9 2 727.04 771.13 28.34 o -10 10 2 1.09 -2.82 7.45 o -8 10 2 3.98 7.64 6.95 o -6 10 2 737.31 736.61 18.75 o -4 10 2 1748.71 1792.67 25.76 o -2 10 2 2769.12 2601.55 31.40 o 0 10 2 3377.25 3332.82 34.66 o 2 10 2 1433.19 1380.15 18.33 o 4 10 2 4853.52 4615.25 43.89 o 6 10 2 727.07 746.65 20.31 o 8 10 2 366.85 295.95 14.53 o 10 10 2 50.97 27.14 12.20 o -9 11 2 1.15 1.84 7.31 o -7 11 2 697.70 584.79 20.67 o -5 11 2 183.04 191.96 10.46 o -3 11 2 1.00 -1.55 4.10 o -1 11 2 54.15 67.68 5.98 o 1 11 2 3.44 0.88 3.72 o 3 11 2 484.12 554.63 13.60 o 5 11 2 71.96 64.57 7.54 o 7 11 2 6.87 2.96 5.47 o 9 11 2 274.50 335.26 16.69 o -8 12 2 44.45 27.65 8.53 o -6 12 2 92.01 95.24 17.27 o -4 12 2 434.62 384.95 13.66 o -2 12 2 1199.06 1042.48 19.20 o 0 12 2 1106.93 1063.12 21.15 o 2 12 2 10.23 5.51 5.27 o 4 12 2 169.97 175.08 11.70 o 6 12 2 460.47 450.19 17.82 o 8 12 2 299.01 286.92 15.21 o -7 13 2 35.30 28.67 8.06 o -5 13 2 858.43 804.70 27.05 o -3 13 2 145.59 173.31 10.69 o -1 13 2 179.27 167.70 11.60 o 1 13 2 230.65 201.20 13.15 o 3 13 2 1389.65 1286.75 35.58 o 5 13 2 57.44 65.09 9.11 o 7 13 2 253.93 280.67 16.23 o -6 14 2 0.40 12.03 9.12 o -4 14 2 748.68 707.36 26.57 o -2 14 2 367.87 347.35 14.31 o 0 14 2 165.51 150.58 11.53 o 2 14 2 260.27 255.51 16.26 o 4 14 2 77.02 77.34 9.46 o 6 14 2 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