#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202189.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_2202189_Fobs loop_ _publ_author_name 'Deng, Yuan-Fu' 'Zhou, Zhao-Hui' 'Wan, Hui-Lin' 'Ng, Seik Weng' _publ_section_title ; \D-Aqua-S-citrato(2--)manganese(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m310 _journal_page_last m312 _journal_volume 59 _journal_year 2003 _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 6.0300 _cell_length_b 10.4672 _cell_length_c 13.5676 _exptl_crystal_F_000 532.00 _reflns_d_resolution_high 0.7512 _[local]_cod_data_source_file tk6102Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Mncit in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 157.36 _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 2 0 0 811.86 911.98 33.07 o 4 0 0 5222.57 5512.44 77.86 o 1 1 0 1109.75 1106.57 45.47 o 2 1 0 1440.16 1568.71 37.76 o 3 1 0 1297.05 1440.45 34.69 o 4 1 0 11.73 15.20 2.77 o 5 1 0 200.19 213.55 14.24 o 0 2 0 6574.43 6790.31 78.09 o 1 2 0 3619.20 3518.05 31.43 o 2 2 0 1216.20 1279.12 58.63 o 3 2 0 503.94 526.25 22.41 o 4 2 0 2552.87 2608.72 47.98 o 5 2 0 1305.78 1349.00 38.29 o 6 2 0 253.05 254.31 31.36 o 1 3 0 676.76 735.25 19.85 o 2 3 0 1391.32 1568.11 77.76 o 3 3 0 5740.64 5845.98 176.80 o 4 3 0 8.82 28.24 5.78 o 5 3 0 676.87 610.63 33.78 o 6 3 0 57.63 64.99 12.58 o 0 4 0 1891.81 1946.61 58.07 o 1 4 0 702.01 591.14 14.70 o 2 4 0 176.67 192.49 11.62 o 3 4 0 93.08 90.13 9.55 o 4 4 0 1364.71 1295.69 37.46 o 5 4 0 2255.46 2251.02 69.20 o 6 4 0 492.62 539.58 35.68 o 1 5 0 745.61 742.57 24.43 o 2 5 0 1561.56 1470.47 58.32 o 3 5 0 1438.19 1413.26 40.40 o 4 5 0 725.01 666.95 31.86 o 5 5 0 132.82 137.73 15.51 o 6 5 0 27.72 45.55 9.99 o 0 6 0 3202.66 3294.66 63.01 o 1 6 0 15.72 15.58 3.32 o 2 6 0 191.27 179.90 12.18 o 3 6 0 10.00 14.53 4.64 o 4 6 0 306.84 282.99 20.02 o 5 6 0 36.67 41.35 9.10 o 6 6 0 952.77 907.97 50.66 o 7 6 0 8.71 36.10 14.52 o 1 7 0 217.83 260.62 12.16 o 2 7 0 2436.96 2291.45 48.22 o 3 7 0 158.74 177.72 13.50 o 4 7 0 740.64 634.15 31.86 o 5 7 0 7.11 15.46 4.85 o 6 7 0 4.30 21.14 6.47 o 0 8 0 54.79 63.68 9.49 o 1 8 0 1510.57 1477.04 45.96 o 2 8 0 401.38 403.47 19.96 o 3 8 0 0.19 10.37 3.35 o 4 8 0 360.28 284.45 29.32 o 5 8 0 808.28 727.57 37.49 o 6 8 0 7.60 46.23 9.62 o 1 9 0 940.36 838.14 45.07 o 2 9 0 3.15 17.27 4.34 o 3 9 0 1893.77 1882.35 84.30 o 4 9 0 156.92 153.79 18.32 o 5 9 0 0.12 18.89 6.93 o 6 9 0 42.17 31.98 10.71 o 0 10 0 27.04 30.65 7.16 o 1 10 0 1474.05 1338.11 47.38 o 2 10 0 14.03 18.45 4.13 o 3 10 0 51.02 48.48 10.40 o 4 10 0 19.24 50.06 10.32 o 5 10 0 622.49 582.48 36.11 o 1 11 0 8.22 25.62 4.83 o 2 11 0 1638.49 1596.29 47.62 o 3 11 0 99.75 105.24 15.29 o 4 11 0 60.03 69.43 12.76 o 0 12 0 723.23 809.00 75.45 o 1 12 0 42.66 70.87 9.71 o 2 12 0 59.01 67.25 9.42 o 3 12 0 65.93 70.56 13.25 o 1 13 0 80.84 79.14 11.62 o 2 13 0 743.39 732.98 40.62 o 1 0 1 1532.25 1668.67 18.14 o 2 0 1 24761.51 24450.62 420.24 o 3 0 1 909.35 999.88 23.55 o 4 0 1 18.35 22.52 4.74 o 5 0 1 6.75 27.04 6.97 o 6 0 1 1233.54 1097.20 66.76 o -5 1 1 75.83 95.96 10.40 o -4 1 1 8.27 9.04 3.00 o -3 1 1 211.30 221.25 11.74 o -2 1 1 136.17 144.95 8.20 o -1 1 1 654.41 669.07 13.44 o 0 1 1 4293.82 4123.38 73.99 o 1 1 1 760.86 454.75 220.35 o 2 1 1 121.26 128.33 7.44 o 3 1 1 239.15 251.29 10.94 o 4 1 1 2.64 13.73 3.05 o 5 1 1 51.31 77.14 14.59 o 6 1 1 1187.42 1140.98 69.71 o -5 2 1 221.39 221.74 15.13 o -4 2 1 654.28 681.77 24.67 o -3 2 1 7245.60 7455.57 264.21 o -2 2 1 3736.35 3887.49 149.90 o -1 2 1 3885.18 3828.46 142.53 o 0 2 1 2117.39 2113.95 71.44 o 1 2 1 4009.28 4057.80 73.16 o 2 2 1 3827.69 4076.38 185.91 o 3 2 1 7194.25 7663.92 225.08 o 4 2 1 621.93 692.40 33.38 o 5 2 1 206.23 214.20 20.24 o 6 2 1 461.28 422.14 42.54 o -6 3 1 1.74 14.82 5.44 o -5 3 1 1424.43 1372.55 50.67 o -4 3 1 491.46 537.02 21.70 o -3 3 1 1544.83 1596.14 56.54 o -2 3 1 1400.85 1407.67 39.29 o -1 3 1 159.50 157.51 7.50 o 0 3 1 1768.35 1958.87 46.99 o 1 3 1 85.21 91.65 5.16 o 2 3 1 1347.06 1325.83 44.04 o 3 3 1 1463.24 1515.16 46.11 o 4 3 1 453.13 466.94 26.04 o 5 3 1 1433.17 1399.62 47.38 o 6 3 1 3.34 0.16 6.06 o -6 4 1 7.09 21.49 6.75 o -5 4 1 200.18 177.12 20.03 o -4 4 1 867.06 828.72 34.11 o -3 4 1 3205.05 3299.88 108.42 o -2 4 1 2095.85 2095.21 66.08 o -1 4 1 3770.35 4152.07 139.66 o 0 4 1 351.74 357.89 13.94 o 1 4 1 4084.89 4521.27 154.96 o 2 4 1 2098.74 2249.73 70.84 o 3 4 1 3230.50 3123.46 149.67 o 4 4 1 836.86 777.96 61.09 o 5 4 1 173.67 174.26 20.35 o 6 4 1 8.95 29.85 7.96 o 7 4 1 508.34 538.12 53.72 o -6 5 1 910.36 852.99 46.77 o -5 5 1 1052.98 1027.94 39.98 o -4 5 1 506.00 420.98 23.41 o -3 5 1 928.85 876.60 54.32 o -2 5 1 162.72 169.32 7.29 o -1 5 1 6090.89 6179.86 202.78 o 0 5 1 2253.65 2283.79 60.01 o 1 5 1 6193.40 6436.28 230.43 o 2 5 1 184.45 183.51 10.42 o 3 5 1 917.65 849.59 54.82 o 4 5 1 484.23 463.53 23.33 o 5 5 1 1032.62 1010.25 39.55 o 6 5 1 963.49 850.45 47.81 o 7 5 1 130.79 148.89 30.59 o -7 6 1 15.31 49.68 16.61 o -6 6 1 100.18 108.94 18.46 o -5 6 1 151.98 150.31 16.84 o -4 6 1 356.51 337.64 22.05 o -3 6 1 109.19 123.67 10.87 o -2 6 1 2060.45 1780.37 140.12 o -1 6 1 240.66 245.82 15.13 o 0 6 1 79.38 85.16 8.01 o 1 6 1 204.54 222.75 11.32 o 2 6 1 1955.35 1833.37 59.19 o 3 6 1 117.17 127.47 12.82 o 4 6 1 367.58 354.16 21.21 o 5 6 1 162.03 148.99 16.57 o 6 6 1 98.67 108.76 29.65 o 7 6 1 10.82 23.49 6.01 o -6 7 1 600.25 590.65 41.67 o -5 7 1 78.00 113.21 16.72 o -4 7 1 225.56 221.56 20.46 o -3 7 1 735.44 715.43 31.62 o -2 7 1 4.88 9.54 3.25 o -1 7 1 214.11 225.89 12.82 o 0 7 1 2003.51 1953.49 40.94 o 1 7 1 173.83 182.57 13.13 o 2 7 1 12.04 21.45 5.66 o 3 7 1 801.51 788.54 31.83 o 4 7 1 307.06 306.34 18.51 o 5 7 1 79.54 96.33 13.88 o 6 7 1 628.57 576.51 41.82 o -6 8 1 46.85 73.19 13.58 o -5 8 1 132.78 145.75 17.98 o -4 8 1 183.96 217.23 20.54 o -3 8 1 2002.93 1796.71 55.53 o -2 8 1 1416.25 1333.99 69.57 o -1 8 1 256.28 251.43 12.89 o 0 8 1 619.52 545.51 17.71 o 1 8 1 208.75 203.66 13.04 o 2 8 1 1398.87 1309.70 78.78 o 3 8 1 1972.81 1895.94 54.01 o 4 8 1 178.55 192.80 19.35 o 5 8 1 116.10 121.39 16.29 o 6 8 1 35.16 45.23 8.76 o -6 9 1 7.60 25.77 9.78 o -5 9 1 1058.21 1027.35 58.44 o -4 9 1 91.79 107.80 15.59 o -3 9 1 199.89 208.61 20.15 o -2 9 1 10.89 25.11 5.84 o -1 9 1 1367.10 1248.90 36.57 o 0 9 1 119.78 129.78 9.70 o 1 9 1 1352.93 1179.28 35.58 o 2 9 1 9.44 16.90 4.87 o 3 9 1 205.63 194.20 16.06 o 4 9 1 89.50 88.67 14.03 o 5 9 1 1063.88 1021.99 46.68 o 6 9 1 8.79 25.77 11.33 o -5 10 1 86.13 99.12 16.73 o -4 10 1 48.71 64.12 12.17 o -3 10 1 564.43 495.65 30.68 o -2 10 1 65.25 73.16 10.32 o -1 10 1 382.76 370.23 20.69 o 0 10 1 72.64 76.43 8.13 o 1 10 1 363.33 349.47 18.36 o 2 10 1 85.45 110.18 12.36 o 3 10 1 588.36 556.60 27.09 o 4 10 1 54.82 44.25 10.07 o 5 10 1 98.58 139.76 22.41 o -4 11 1 331.50 284.19 26.62 o -3 11 1 27.30 36.36 8.47 o -2 11 1 41.30 68.67 12.19 o -1 11 1 540.18 527.58 32.58 o 0 11 1 1520.74 1484.66 45.42 o 1 11 1 527.83 480.43 22.37 o 2 11 1 36.84 53.95 8.79 o 3 11 1 17.23 23.50 7.00 o 4 11 1 318.13 284.47 26.43 o -3 12 1 20.69 33.34 8.06 o -2 12 1 282.52 322.98 26.99 o -1 12 1 246.68 261.70 18.03 o 0 12 1 208.10 225.89 19.09 o 1 12 1 228.88 259.44 17.98 o 2 12 1 260.65 296.10 21.47 o 3 12 1 17.00 36.56 9.09 o 4 12 1 148.15 154.79 33.38 o -2 13 1 24.59 53.01 11.94 o -1 13 1 288.09 302.15 22.29 o 0 13 1 778.75 751.11 35.35 o 1 13 1 305.29 314.08 23.66 o 2 13 1 19.78 30.35 7.12 o 0 0 2 7172.12 6985.62 73.13 o 1 0 2 2205.85 2273.46 25.66 o 2 0 2 87.86 77.32 5.45 o 3 0 2 1251.36 1397.58 39.91 o 4 0 2 1758.96 1845.62 37.32 o 5 0 2 6.10 28.57 9.94 o -6 1 2 623.28 585.94 49.68 o -5 1 2 252.38 311.23 20.18 o -4 1 2 438.36 417.37 18.52 o -3 1 2 147.35 145.83 9.74 o -2 1 2 5871.92 6250.24 105.89 o -1 1 2 3254.83 3321.13 64.47 o 0 1 2 9443.49 8642.89 168.07 o 1 1 2 3156.22 3141.63 79.06 o 2 1 2 5683.89 6119.55 174.28 o 3 1 2 170.62 183.07 9.22 o 4 1 2 429.89 452.69 17.32 o 5 1 2 254.26 251.83 32.45 o 6 1 2 573.61 558.30 49.37 o -6 2 2 371.13 398.85 39.75 o -5 2 2 1260.77 1230.03 37.16 o -4 2 2 153.15 164.06 12.66 o -3 2 2 441.00 446.80 18.13 o -2 2 2 447.54 469.46 12.67 o -1 2 2 4256.26 4506.15 114.24 o 0 2 2 850.97 879.81 20.24 o 1 2 2 4079.30 4168.90 124.51 o 2 2 2 568.98 416.69 140.65 o 3 2 2 474.47 476.58 15.31 o 4 2 2 141.79 150.47 13.82 o 5 2 2 1307.79 1264.72 70.95 o 6 2 2 344.81 342.96 39.59 o 7 2 2 102.61 108.21 24.84 o -6 3 2 468.91 452.73 43.94 o -5 3 2 5.89 15.12 5.65 o -4 3 2 2568.29 2372.96 278.84 o -3 3 2 3136.62 3208.69 103.13 o -2 3 2 111.91 129.82 7.33 o -1 3 2 1074.98 1137.28 50.74 o 0 3 2 2812.72 2761.34 87.60 o 1 3 2 1241.41 1295.03 53.20 o 2 3 2 129.16 165.36 6.85 o 3 3 2 3117.72 3350.00 175.77 o 4 3 2 2495.66 2590.96 167.37 o 5 3 2 8.93 15.37 9.00 o 6 3 2 471.99 463.02 32.45 o 7 3 2 278.91 276.98 39.75 o -6 4 2 264.31 250.58 35.86 o -5 4 2 1919.81 1846.44 65.83 o -4 4 2 457.15 436.00 27.40 o -3 4 2 429.81 436.49 19.05 o -2 4 2 2183.03 2186.75 46.23 o -1 4 2 2024.91 2034.25 67.09 o 0 4 2 6585.76 6663.07 192.14 o 1 4 2 2044.60 2038.30 67.47 o 2 4 2 2220.34 2252.36 50.50 o 3 4 2 391.47 358.33 23.24 o 4 4 2 415.25 389.52 29.89 o 5 4 2 1746.55 1785.07 87.33 o 6 4 2 286.94 306.76 27.95 o 7 4 2 78.53 107.75 25.62 o -6 5 2 92.53 103.89 17.02 o -5 5 2 358.54 341.50 22.68 o -4 5 2 132.63 115.83 13.19 o -3 5 2 1643.32 1631.13 72.88 o -2 5 2 145.75 154.98 10.19 o -1 5 2 515.28 484.52 24.08 o 0 5 2 647.89 656.98 18.83 o 1 5 2 478.98 473.12 18.51 o 2 5 2 128.99 136.75 8.04 o 3 5 2 1712.60 1693.99 85.31 o 4 5 2 188.59 193.32 15.65 o 5 5 2 386.53 387.69 23.10 o 6 5 2 103.63 111.52 18.39 o 7 5 2 124.80 181.34 34.62 o -7 6 2 114.13 149.67 31.67 o -6 6 2 739.45 718.78 44.19 o -5 6 2 44.34 44.45 9.23 o -4 6 2 418.68 364.53 22.93 o -3 6 2 793.56 762.56 45.16 o -2 6 2 170.59 167.87 13.00 o -1 6 2 102.03 96.09 8.94 o 0 6 2 7908.88 7918.98 275.56 o 1 6 2 100.69 102.91 8.26 o 2 6 2 162.23 163.35 13.83 o 3 6 2 783.32 685.98 28.35 o 4 6 2 464.72 451.08 24.27 o 5 6 2 43.25 40.56 11.12 o 6 6 2 771.93 759.81 46.97 o 7 6 2 110.74 138.42 22.01 o -6 7 2 88.34 115.11 19.43 o -5 7 2 968.59 932.63 41.32 o -4 7 2 196.39 153.92 16.95 o -3 7 2 501.88 490.87 26.51 o -2 7 2 698.04 648.82 24.92 o -1 7 2 1159.01 1115.76 46.01 o 0 7 2 2719.84 2730.82 60.46 o 1 7 2 1277.29 1312.98 105.18 o 2 7 2 652.59 616.02 27.09 o 3 7 2 468.45 471.79 24.86 o 4 7 2 168.06 182.69 16.92 o 5 7 2 974.60 878.66 39.98 o 6 7 2 71.09 90.21 17.62 o -6 8 2 158.24 173.72 20.09 o -5 8 2 916.01 936.25 55.20 o -4 8 2 101.48 119.09 15.55 o -3 8 2 222.58 196.44 18.88 o -2 8 2 558.67 524.06 27.83 o -1 8 2 705.89 694.75 25.43 o 0 8 2 883.74 846.12 27.48 o 1 8 2 768.71 796.31 27.77 o 2 8 2 582.18 531.68 26.78 o 3 8 2 199.96 210.84 19.07 o 4 8 2 105.75 118.75 14.60 o 5 8 2 981.72 935.22 42.95 o 6 8 2 178.53 191.47 20.96 o -5 9 2 174.68 220.81 22.53 o -4 9 2 3.10 9.32 4.20 o -3 9 2 1362.07 1190.64 46.18 o -2 9 2 50.27 44.14 7.84 o -1 9 2 231.96 240.38 16.41 o 0 9 2 18.98 22.76 4.18 o 1 9 2 270.77 266.92 17.73 o 2 9 2 59.47 62.15 10.73 o 3 9 2 1306.05 1200.26 133.75 o 4 9 2 9.41 11.57 6.94 o 5 9 2 161.76 167.13 19.44 o -5 10 2 563.32 586.48 44.26 o -4 10 2 195.50 177.39 22.45 o -3 10 2 559.00 462.51 36.32 o -2 10 2 422.81 362.63 25.17 o -1 10 2 509.77 487.13 23.83 o 0 10 2 390.32 406.74 17.21 o 1 10 2 570.93 538.19 22.66 o 2 10 2 373.41 399.82 22.47 o 3 10 2 544.79 524.64 31.19 o 4 10 2 209.32 188.33 20.44 o 5 10 2 570.63 518.56 56.20 o -4 11 2 60.30 64.85 12.33 o -3 11 2 208.48 199.73 25.42 o -2 11 2 536.55 529.38 31.64 o -1 11 2 268.18 291.04 19.85 o 0 11 2 277.84 292.77 20.35 o 1 11 2 287.67 296.73 17.98 o 2 11 2 563.07 547.89 27.28 o 3 11 2 182.61 206.92 18.23 o 4 11 2 75.82 66.49 12.85 o -3 12 2 97.76 105.59 16.80 o -2 12 2 124.78 136.20 17.98 o -1 12 2 76.36 105.43 11.34 o 0 12 2 344.43 387.38 24.02 o 1 12 2 95.36 102.55 11.51 o 2 12 2 105.03 123.06 12.70 o 3 12 2 88.80 92.78 15.32 o -2 13 2 340.15 288.94 32.37 o -1 13 2 360.51 422.24 32.08 o 0 13 2 6.79 32.08 6.02 o 1 13 2 368.41 390.18 27.45 o 2 13 2 330.10 383.10 25.61 o 1 0 3 156.31 210.28 7.48 o 2 0 3 1995.93 2122.66 46.18 o 3 0 3 1760.87 1978.44 41.86 o 4 0 3 1394.32 1475.08 33.32 o 5 0 3 411.58 404.60 39.90 o 6 0 3 285.15 282.88 34.47 o -6 1 3 424.48 456.45 44.87 o -5 1 3 327.87 307.66 22.33 o -4 1 3 808.59 893.57 27.41 o -3 1 3 5229.60 5679.14 61.32 o -2 1 3 559.85 655.23 17.97 o -1 1 3 3726.79 3828.08 53.40 o 0 1 3 3275.56 3198.00 41.41 o 1 1 3 3600.75 3670.21 88.47 o 2 1 3 668.79 776.55 12.54 o 3 1 3 5203.03 5857.29 102.37 o 4 1 3 866.11 824.02 111.78 o 5 1 3 318.78 314.24 35.24 o 6 1 3 451.21 469.34 47.35 o 7 1 3 602.14 542.62 53.72 o -6 2 3 829.58 869.44 62.57 o -5 2 3 103.30 111.34 15.09 o -4 2 3 1264.56 1253.81 34.35 o -3 2 3 1741.87 1854.28 27.26 o -2 2 3 1598.73 1734.07 50.30 o -1 2 3 276.63 326.86 16.81 o 0 2 3 4972.54 5247.17 84.74 o 1 2 3 211.94 240.65 9.78 o 2 2 3 1510.86 1567.78 59.12 o 3 2 3 1708.46 1698.05 51.38 o 4 2 3 1304.48 1162.41 63.50 o 5 2 3 92.66 95.33 21.58 o 6 2 3 777.48 678.78 58.22 o 7 2 3 202.26 190.66 32.91 o -6 3 3 186.75 213.63 31.98 o -5 3 3 973.19 1000.38 49.29 o -4 3 3 917.63 862.89 36.80 o -3 3 3 622.96 656.44 19.74 o -2 3 3 3880.97 4053.22 99.45 o -1 3 3 2435.82 2477.71 84.24 o 0 3 3 96.29 137.85 7.21 o 1 3 3 2305.28 2300.14 28.89 o 2 3 3 3975.68 4068.40 70.25 o 3 3 3 647.54 598.21 131.61 o 4 3 3 1002.52 895.52 57.76 o 5 3 3 881.54 909.49 63.50 o 6 3 3 163.94 190.81 32.76 o 7 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