#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/57/2205700.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_2205700_Fobs loop_ _publ_author_name 'Xiao, Hong-Ping' _publ_section_title ; Aquabis(1,10-phenanthroline-\k^2^N,N')(2-sulfobenzoato-\kO)manganese(II) trihydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m942 _journal_page_last m944 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.505 _cell_angle_beta 94.417 _cell_angle_gamma 110.455 _cell_length_a 10.2204 _cell_length_b 12.4047 _cell_length_c 13.7842 _exptl_crystal_F_000 710.00 _reflns_d_resolution_high 0.8316 _[local]_cod_data_source_file dn6217Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p81m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 198.70 _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 0 174.90 186.14 6.34 o 2 0 0 129.09 139.88 8.17 o 3 0 0 1421.96 1236.89 27.73 o 4 0 0 120.98 94.84 11.73 o 5 0 0 365.79 455.48 18.78 o 6 0 0 204.89 225.38 16.92 o 7 0 0 204.77 260.05 27.55 o 8 0 0 769.70 718.33 44.80 o 9 0 0 79.78 123.91 28.34 o 10 0 0 29.86 66.09 25.99 o 11 0 0 81.34 165.10 35.56 o -11 1 0 91.23 116.39 36.39 o -10 1 0 73.70 66.80 20.30 o -9 1 0 232.23 149.21 33.79 o -8 1 0 7.37 -8.30 18.55 o -7 1 0 1078.39 1013.62 33.30 o -6 1 0 665.07 586.09 23.41 o -5 1 0 106.54 151.47 27.61 o -4 1 0 433.48 471.07 22.04 o -3 1 0 2204.92 2217.03 52.52 o -2 1 0 1357.24 1264.92 25.00 o -1 1 0 303.30 464.84 24.94 o 0 1 0 11708.40 12792.84 190.36 o 1 1 0 9059.07 9975.79 151.07 o 2 1 0 9556.16 10670.74 200.66 o 3 1 0 0.22 0.52 4.43 o 4 1 0 639.94 585.39 19.16 o 5 1 0 38.88 35.78 7.41 o 6 1 0 166.26 172.04 41.21 o 7 1 0 27.39 14.47 14.30 o 8 1 0 12.86 12.29 13.97 o 9 1 0 136.33 143.26 38.58 o 10 1 0 199.32 244.62 45.64 o -11 2 0 139.84 169.88 29.33 o -10 2 0 12.73 2.71 17.98 o -9 2 0 84.14 103.58 22.18 o -8 2 0 102.52 57.29 19.97 o -7 2 0 127.68 117.50 14.11 o -6 2 0 590.75 619.77 23.69 o -5 2 0 1016.39 941.15 27.50 o -4 2 0 794.10 614.80 32.10 o -3 2 0 33.00 40.30 8.25 o -2 2 0 3093.26 3084.08 51.89 o -1 2 0 1099.86 1245.48 42.75 o 0 2 0 1924.31 2007.31 35.31 o 1 2 0 2492.94 2645.02 74.26 o 2 2 0 874.25 857.71 21.96 o 3 2 0 2177.37 2362.11 47.13 o 4 2 0 1355.15 1186.06 51.18 o 5 2 0 2.07 10.12 9.73 o 6 2 0 1700.62 1303.11 51.85 o 7 2 0 458.44 387.27 33.69 o 8 2 0 13.59 35.63 27.22 o 9 2 0 29.83 53.19 19.21 o 10 2 0 66.61 75.02 22.82 o -12 3 0 7.73 30.00 36.96 o -11 3 0 82.79 72.83 30.50 o -10 3 0 4.46 -9.65 24.09 o -9 3 0 522.41 513.69 38.15 o -8 3 0 4.22 16.32 9.35 o -7 3 0 98.01 100.34 13.05 o -6 3 0 5.94 1.88 6.39 o -5 3 0 1.76 10.94 5.59 o -4 3 0 4070.38 4103.05 87.94 o -3 3 0 35.09 29.33 6.75 o -2 3 0 39480.63 43792.93 1104.28 o -1 3 0 3542.04 3455.36 58.13 o 0 3 0 111.69 112.57 8.07 o 1 3 0 685.32 734.44 20.27 o 2 3 0 1776.47 1913.62 40.56 o 3 3 0 1331.61 1320.41 32.99 o 4 3 0 201.23 216.29 16.37 o 5 3 0 604.17 518.89 66.46 o 6 3 0 1474.04 1289.79 53.59 o 7 3 0 508.22 450.60 38.35 o 8 3 0 1045.88 844.82 52.41 o 9 3 0 37.81 53.01 23.34 o 10 3 0 73.61 98.14 25.82 o -12 4 0 40.74 4.16 30.57 o -11 4 0 45.36 56.80 35.34 o -10 4 0 258.88 219.95 45.11 o -9 4 0 308.52 250.87 26.98 o -8 4 0 579.27 554.21 39.82 o -7 4 0 700.74 583.00 33.76 o -6 4 0 0.03 -3.77 5.71 o -5 4 0 499.83 534.96 19.12 o -4 4 0 1799.61 1907.83 39.49 o -3 4 0 5372.95 5939.49 126.22 o -2 4 0 2538.11 2853.99 95.21 o -1 4 0 880.18 917.90 22.50 o 0 4 0 86.74 62.79 7.67 o 1 4 0 212.24 238.31 13.42 o 2 4 0 50.02 44.25 7.80 o 3 4 0 1276.85 1270.64 52.51 o 4 4 0 379.72 422.39 37.28 o 5 4 0 237.43 235.96 27.07 o 6 4 0 81.50 81.36 21.62 o 7 4 0 72.63 76.98 23.06 o 8 4 0 498.55 485.34 43.98 o 9 4 0 0.34 42.40 18.88 o -11 5 0 6.95 71.39 25.40 o -10 5 0 354.78 358.08 54.75 o -9 5 0 35.99 34.87 15.68 o -8 5 0 1447.06 1279.46 52.69 o -7 5 0 162.90 158.43 14.88 o -6 5 0 481.53 485.77 38.29 o -5 5 0 408.85 366.18 18.18 o -4 5 0 28.20 28.14 10.55 o -3 5 0 8172.74 8973.53 184.19 o -2 5 0 36.48 37.58 10.16 o -1 5 0 1120.22 1123.36 27.59 o 0 5 0 27.62 47.38 8.50 o 1 5 0 46.91 26.01 7.29 o 2 5 0 304.87 349.17 19.61 o 3 5 0 1400.44 1349.35 37.59 o 4 5 0 981.98 895.56 112.36 o 5 5 0 262.12 237.55 29.02 o 6 5 0 70.83 83.16 22.19 o 7 5 0 45.82 38.17 19.68 o 8 5 0 24.07 46.00 23.27 o -12 6 0 73.27 138.70 35.74 o -11 6 0 87.40 131.17 35.61 o -10 6 0 5.32 0.03 23.39 o -9 6 0 3.14 -12.17 12.09 o -8 6 0 449.26 472.17 36.42 o -7 6 0 3.23 8.60 12.85 o -6 6 0 1185.38 1118.57 46.27 o -5 6 0 510.52 586.79 30.79 o -4 6 0 1939.56 2262.50 66.44 o -3 6 0 190.53 165.54 22.91 o -2 6 0 525.33 551.97 21.00 o -1 6 0 1429.63 1447.02 35.18 o 0 6 0 169.47 192.49 14.15 o 1 6 0 193.03 200.80 15.23 o 2 6 0 40.05 42.28 10.07 o 3 6 0 986.42 931.02 42.39 o 4 6 0 15.21 22.97 17.61 o 5 6 0 81.73 57.90 28.42 o 6 6 0 107.61 74.22 25.51 o 7 6 0 111.97 142.53 29.63 o 8 6 0 63.91 74.59 35.37 o -12 7 0 200.94 256.65 47.26 o -11 7 0 1.55 61.45 27.90 o -10 7 0 228.54 185.11 29.53 o -9 7 0 36.61 42.63 26.50 o -8 7 0 70.27 51.67 22.93 o -7 7 0 20.20 32.97 14.27 o -6 7 0 22.90 17.44 20.78 o -5 7 0 1.21 -1.88 10.01 o -4 7 0 81.81 96.35 17.02 o -3 7 0 247.30 275.21 24.88 o -2 7 0 967.42 946.70 26.96 o -1 7 0 1762.68 1743.00 42.44 o 0 7 0 20.26 34.82 9.05 o 1 7 0 1232.64 1184.45 35.77 o 2 7 0 12.00 1.61 9.09 o 3 7 0 565.80 499.46 36.89 o 4 7 0 40.03 21.12 17.49 o 5 7 0 205.60 145.71 27.14 o 6 7 0 14.31 17.00 20.60 o 7 7 0 118.76 99.99 26.37 o -12 8 0 52.22 114.57 35.26 o -11 8 0 143.42 176.33 31.51 o -10 8 0 404.07 397.87 41.28 o -9 8 0 194.64 201.36 30.60 o -8 8 0 792.07 769.75 55.62 o -7 8 0 104.89 116.37 22.43 o -6 8 0 6.41 13.64 14.90 o -5 8 0 164.68 147.41 53.87 o -4 8 0 319.33 311.71 29.11 o -3 8 0 61.00 38.69 18.26 o -2 8 0 805.71 721.97 37.02 o -1 8 0 276.19 280.15 35.24 o 0 8 0 1593.41 1476.41 41.65 o 1 8 0 987.29 921.34 54.41 o 2 8 0 6.22 18.74 14.79 o 3 8 0 402.14 399.73 35.14 o 4 8 0 0.04 14.75 31.03 o 5 8 0 327.30 331.69 38.89 o 6 8 0 31.36 63.77 27.37 o -11 9 0 46.28 65.10 21.38 o -10 9 0 51.86 63.46 18.81 o -9 9 0 262.69 295.80 34.81 o -8 9 0 558.87 550.53 45.59 o -7 9 0 93.06 63.12 20.94 o -6 9 0 49.11 63.08 19.28 o -5 9 0 0.08 4.52 13.16 o -4 9 0 64.34 34.71 16.29 o -3 9 0 216.76 185.11 38.28 o -2 9 0 164.06 201.24 25.44 o -1 9 0 4.79 -17.21 13.25 o 0 9 0 191.72 202.43 18.47 o 1 9 0 65.13 51.48 13.42 o 2 9 0 749.35 632.77 77.63 o 3 9 0 108.25 97.08 43.25 o 4 9 0 0.23 38.35 36.07 o 5 9 0 73.15 98.11 26.59 o -11 10 0 70.05 112.24 25.20 o -10 10 0 19.22 52.44 33.70 o -9 10 0 108.46 135.98 27.80 o -8 10 0 92.03 79.13 22.46 o -7 10 0 393.18 392.01 39.05 o -6 10 0 1.54 -7.46 14.76 o -5 10 0 178.31 164.69 26.60 o -4 10 0 1290.62 1205.57 62.08 o -3 10 0 2.15 12.27 14.60 o -2 10 0 217.80 189.39 49.67 o -1 10 0 13.32 47.77 17.12 o 0 10 0 8.72 17.89 14.74 o 1 10 0 25.06 1.66 23.69 o 2 10 0 197.28 169.32 28.63 o 3 10 0 10.98 19.77 18.46 o 4 10 0 244.37 372.43 57.94 o -10 11 0 59.86 65.26 21.40 o -9 11 0 4.73 39.61 25.27 o -8 11 0 86.17 71.92 24.87 o -7 11 0 25.33 16.46 17.93 o -6 11 0 8.99 30.55 21.68 o -5 11 0 219.26 218.08 57.09 o -4 11 0 789.30 711.26 60.81 o -3 11 0 551.03 558.45 42.78 o -2 11 0 1743.03 1513.72 63.00 o -1 11 0 286.91 294.07 48.75 o 0 11 0 56.43 107.86 22.58 o 1 11 0 64.91 62.50 35.56 o 2 11 0 4.87 27.02 28.07 o 3 11 0 19.65 21.20 33.64 o -10 12 0 5.03 42.38 21.83 o -9 12 0 134.67 195.62 61.31 o -8 12 0 125.94 139.26 29.62 o -7 12 0 27.96 56.91 52.14 o -6 12 0 101.46 145.05 28.88 o -5 12 0 38.34 32.11 19.37 o -4 12 0 0.18 -9.65 16.88 o -3 12 0 137.59 162.39 28.72 o -2 12 0 17.23 8.02 20.54 o -1 12 0 276.70 281.42 34.62 o 0 12 0 701.56 559.06 64.95 o 1 12 0 10.96 36.04 33.77 o 2 12 0 144.99 179.83 48.00 o -9 13 0 36.07 18.59 25.84 o -8 13 0 141.69 220.08 36.62 o -7 13 0 201.91 339.96 41.80 o -6 13 0 6.44 34.61 21.04 o -5 13 0 142.26 169.95 30.21 o -4 13 0 21.33 15.83 17.98 o -3 13 0 5.20 34.84 20.68 o -2 13 0 21.12 67.96 20.87 o -1 13 0 0.57 13.01 28.60 o 0 13 0 0.22 38.45 31.05 o -6 14 0 254.14 299.38 39.61 o -5 14 0 140.04 178.74 32.38 o -4 14 0 56.39 115.40 26.38 o -3 14 0 34.07 105.47 25.66 o 2 -14 1 106.01 119.64 61.14 o 3 -14 1 27.67 73.90 27.53 o 4 -14 1 161.80 170.35 31.04 o 5 -14 1 65.49 90.02 24.36 o 6 -14 1 3.17 28.97 20.49 o 7 -14 1 39.03 40.11 31.86 o 0 -13 1 0.28 3.02 26.63 o 1 -13 1 1.38 33.33 28.38 o 2 -13 1 15.08 43.64 20.33 o 3 -13 1 208.81 218.27 32.62 o 4 -13 1 341.27 379.83 41.18 o 5 -13 1 0.49 37.67 16.98 o 6 -13 1 245.33 227.64 41.85 o 7 -13 1 58.56 69.06 21.26 o 8 -13 1 19.06 8.65 21.13 o 9 -13 1 45.38 56.62 27.77 o -2 -12 1 13.12 24.13 31.23 o -1 -12 1 74.93 86.63 36.96 o 0 -12 1 2.45 9.11 27.55 o 1 -12 1 284.61 285.00 50.74 o 2 -12 1 241.85 264.73 40.88 o 3 -12 1 21.61 36.89 17.20 o 4 -12 1 101.46 82.02 22.92 o 5 -12 1 261.93 283.44 36.05 o 6 -12 1 152.92 180.10 30.64 o 7 -12 1 33.16 60.08 21.16 o 8 -12 1 344.11 333.04 38.99 o 9 -12 1 5.48 27.52 18.44 o 10 -12 1 75.92 139.68 27.60 o -3 -11 1 45.66 96.00 37.40 o -2 -11 1 2.01 32.15 29.74 o -1 -11 1 16.80 14.63 27.24 o 0 -11 1 125.60 130.66 23.80 o 1 -11 1 725.04 751.19 44.50 o 2 -11 1 0.34 4.55 13.03 o 3 -11 1 999.64 915.12 73.34 o 4 -11 1 366.46 340.19 35.82 o 5 -11 1 25.61 29.00 16.80 o 6 -11 1 16.03 17.87 32.12 o 7 -11 1 62.16 71.90 20.81 o 8 -11 1 415.33 336.05 38.42 o 9 -11 1 169.94 237.88 35.52 o 10 -11 1 163.39 137.68 26.56 o -5 -10 1 69.57 49.91 45.68 o -4 -10 1 22.95 24.61 22.33 o -3 -10 1 88.16 72.77 23.88 o -2 -10 1 61.16 58.22 20.18 o -1 -10 1 114.90 69.90 29.61 o 0 -10 1 1.20 -15.30 10.20 o 1 -10 1 3.36 4.02 13.46 o 2 -10 1 63.39 52.40 17.96 o 3 -10 1 305.05 314.96 49.47 o 4 -10 1 45.05 46.16 18.95 o 5 -10 1 2.17 2.81 14.03 o 6 -10 1 87.27 87.34 24.48 o 7 -10 1 5.50 2.10 16.27 o 8 -10 1 63.11 65.25 20.29 o 9 -10 1 106.41 125.57 35.93 o 10 -10 1 49.42 50.83 22.47 o 11 -10 1 48.57 71.68 50.96 o -6 -9 1 60.79 68.65 30.99 o -5 -9 1 14.65 20.87 21.17 o -4 -9 1 367.76 306.91 61.86 o -3 -9 1 3.29 -5.86 15.06 o -2 -9 1 183.85 154.75 28.31 o -1 -9 1 618.85 598.27 48.20 o 0 -9 1 33.83 26.66 16.41 o 1 -9 1 0.66 -7.34 11.82 o 2 -9 1 14.19 16.89 12.84 o 3 -9 1 197.84 188.56 25.45 o 4 -9 1 8.93 24.31 14.65 o 5 -9 1 247.03 274.71 29.37 o 6 -9 1 9.64 17.60 14.24 o 7 -9 1 568.99 520.27 49.86 o 8 -9 1 427.26 437.53 39.16 o 9 -9 1 20.69 30.40 17.09 o 10 -9 1 20.42 40.41 21.72 o 11 -9 1 54.61 89.72 23.07 o -6 -8 1 189.13 73.81 25.86 o -5 -8 1 0.79 20.76 20.81 o -4 -8 1 213.56 252.97 33.88 o -3 -8 1 13.57 -2.25 14.98 o -2 -8 1 629.21 605.40 47.21 o -1 -8 1 699.07 651.64 27.15 o 0 -8 1 456.72 455.31 22.96 o 1 -8 1 1505.56 1325.67 72.71 o 2 -8 1 2.26 4.50 10.64 o 3 -8 1 1420.66 1265.48 49.40 o 4 -8 1 0.50 0.34 14.80 o 5 -8 1 1.31 6.08 11.86 o 6 -8 1 347.35 360.70 31.80 o 7 -8 1 605.82 603.60 58.51 o 8 -8 1 0.29 -6.38 13.61 o 9 -8 1 935.28 811.42 51.43 o 10 -8 1 354.62 359.99 59.06 o 11 -8 1 40.03 60.37 37.18 o -7 -7 1 1.04 17.91 29.08 o -6 -7 1 203.28 204.38 34.20 o -5 -7 1 25.49 6.53 17.06 o -4 -7 1 101.90 67.25 20.24 o -3 -7 1 0.01 13.86 14.59 o -2 -7 1 1306.10 1356.82 45.87 o -1 -7 1 5.63 8.97 8.62 o 0 -7 1 2360.06 2418.65 54.09 o 1 -7 1 1017.22 1050.72 30.04 o 2 -7 1 2437.31 2255.84 47.85 o 3 -7 1 254.90 244.72 22.61 o 4 -7 1 2.74 3.78 13.29 o 5 -7 1 175.40 150.80 20.95 o 6 -7 1 120.25 144.31 22.95 o 7 -7 1 0.88 5.92 12.51 o 8 -7 1 283.25 342.05 84.94 o 9 -7 1 120.63 141.11 33.22 o 10 -7 1 2.78 8.39 14.83 o 11 -7 1 269.44 226.12 46.38 o 12 -7 1 7.83 17.65 21.29 o -8 -6 1 46.74 69.01 24.71 o -7 -6 1 52.70 53.88 22.78 o -6 -6 1 165.94 154.96 27.89 o -5 -6 1 0.16 11.57 18.39 o -4 -6 1 750.18 764.57 42.80 o -3 -6 1 91.31 75.12 17.61 o -2 -6 1 1.01 0.64 9.48 o -1 -6 1 525.38 541.90 22.01 o 0 -6 1 3100.61 3385.15 66.12 o 1 -6 1 112.48 105.47 11.04 o 2 -6 1 728.42 721.54 20.49 o 3 -6 1 248.35 306.41 22.94 o 4 -6 1 712.80 685.83 48.90 o 5 -6 1 56.73 28.21 11.67 o 6 -6 1 38.36 21.89 12.00 o 7 -6 1 289.03 230.77 31.62 o 8 -6 1 84.92 77.12 24.72 o 9 -6 1 58.50 55.74 18.33 o 10 -6 1 1.59 -1.82 13.64 o 11 -6 1 119.16 180.44 40.51 o 12 -6 1 25.83 102.57 32.98 o -9 -5 1 0.31 0.50 18.45 o -8 -5 1 13.99 5.02 18.84 o -7 -5 1 262.09 269.39 35.35 o -6 -5 1 147.23 126.48 24.43 o -5 -5 1 42.34 42.35 18.44 o -4 -5 1 888.34 802.76 40.72 o -3 -5 1 355.27 358.81 25.23 o -2 -5 1 199.47 165.88 12.67 o -1 -5 1 126.15 144.43 12.04 o 0 -5 1 14.10 14.49 5.88 o 1 -5 1 833.29 736.90 20.93 o 2 -5 1 1287.47 1402.30 29.93 o 3 -5 1 710.43 691.28 29.14 o 4 -5 1 5134.00 5278.30 90.52 o 5 -5 1 887.74 901.97 25.43 o 6 -5 1 583.11 528.69 21.07 o 7 -5 1 1765.12 1649.34 43.63 o 8 -5 1 45.54 41.79 11.11 o 9 -5 1 106.36 95.06 20.34 o 10 -5 1 0.40 20.58 22.69 o 11 -5 1 121.90 195.94 40.86 o 12 -5 1 8.54 -8.89 28.73 o -9 -4 1 198.61 246.54 35.24 o -8 -4 1 254.74 221.71 44.89 o -7 -4 1 641.73 586.09 44.59 o -6 -4 1 1070.11 980.57 89.08 o -5 -4 1 299.20 296.54 29.84 o -4 -4 1 464.13 453.90 30.69 o -3 -4 1 1439.17 1434.56 35.28 o -2 -4 1 1001.08 1040.03 38.78 o -1 -4 1 940.15 1106.68 27.63 o 0 -4 1 6063.67 6080.79 100.28 o 1 -4 1 136.36 140.73 13.70 o 2 -4 1 156.21 230.02 16.43 o 3 -4 1 0.03 -1.36 4.12 o 4 -4 1 770.62 706.91 26.12 o 5 -4 1 624.93 713.93 22.86 o 6 -4 1 5601.92 5472.27 100.18 o 7 -4 1 1757.90 1691.51 44.86 o 8 -4 1 701.95 680.82 29.06 o 9 -4 1 215.25 224.06 20.92 o 10 -4 1 291.06 260.93 29.13 o 11 -4 1 180.55 191.70 50.89 o 12 -4 1 1.09 42.39 35.74 o -10 -3 1 1.48 67.84 30.37 o -9 -3 1 376.43 375.27 100.10 o -8 -3 1 11.85 24.87 23.47 o -7 -3 1 1411.73 1284.46 67.16 o -6 -3 1 247.89 272.35 29.94 o -5 -3 1 96.18 91.52 18.30 o -4 -3 1 147.92 143.34 11.64 o -3 -3 1 1926.00 2026.15 50.63 o -2 -3 1 788.14 877.87 22.64 o -1 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