#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/36/2223650.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_2223650_Fobs loop_ _publ_author_name 'Wu, Ling' _publ_section_title ; Poly[[triaqua(butane-1,2,3,4-tetracarboxylato)dimanganese(II)] monohydrate] ; _journal_coeditor_code BT5105 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1425 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.760 _cell_angle_gamma 90.000 _cell_length_a 8.1962 _cell_length_b 12.3291 _cell_length_c 12.9758 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7304 _[local]_cod_data_source_file bt5105Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_2783 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 198.98 _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+1/2, -z+1/2' '-x, -y, -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 2 0 0 17392.14 15938.97 95.81 o 4 0 0 4379.14 4506.62 76.53 o 6 0 0 133.02 152.26 42.57 o 8 0 0 3633.00 3887.28 103.99 o 10 0 0 1791.33 1845.15 126.30 o 1 1 0 14992.50 18699.66 215.12 o 2 1 0 92.93 131.32 21.49 o 3 1 0 2461.57 2176.39 38.06 o 4 1 0 2882.26 2829.12 68.25 o 5 1 0 850.10 879.98 35.00 o 6 1 0 88.23 130.75 31.22 o 7 1 0 308.13 409.92 37.57 o 8 1 0 8.78 5.60 31.62 o 9 1 0 662.55 671.15 43.17 o 10 1 0 118.48 106.64 68.63 o 11 1 0 284.47 277.47 114.65 o 1 2 0 17.87 5.95 12.66 o 2 2 0 3036.38 3285.91 32.84 o 3 2 0 11.68 21.63 21.49 o 4 2 0 137.23 198.67 23.67 o 5 2 0 433.49 485.84 28.48 o 6 2 0 148.37 135.47 29.11 o 7 2 0 0.49 17.03 30.03 o 8 2 0 187.82 181.89 34.80 o 9 2 0 209.16 229.10 37.26 o 10 2 0 383.09 434.66 101.17 o 1 3 0 7030.51 6043.95 115.48 o 2 3 0 740.63 921.14 31.52 o 3 3 0 2876.57 2771.57 37.50 o 4 3 0 3854.54 3953.49 49.52 o 5 3 0 287.78 351.19 28.61 o 6 3 0 4920.43 5145.67 70.34 o 7 3 0 1.46 42.95 30.90 o 8 3 0 193.72 225.81 35.28 o 9 3 0 306.50 327.14 40.49 o 10 3 0 386.72 387.87 95.62 o 0 4 0 6579.00 7339.54 100.70 o 1 4 0 1068.97 842.33 46.49 o 2 4 0 511.94 587.31 23.18 o 3 4 0 1702.24 1633.63 25.81 o 4 4 0 1206.09 1203.46 44.36 o 5 4 0 175.63 158.65 27.65 o 6 4 0 85.77 71.07 31.15 o 7 4 0 998.97 990.31 42.83 o 8 4 0 9.83 14.36 33.79 o 9 4 0 57.70 51.07 37.41 o 1 5 0 47.60 25.21 24.11 o 2 5 0 589.59 691.20 31.25 o 3 5 0 4026.22 4190.28 97.55 o 4 5 0 2330.14 2357.72 63.66 o 5 5 0 355.01 386.66 28.74 o 6 5 0 332.31 283.12 33.80 o 7 5 0 140.31 183.68 43.13 o 8 5 0 326.43 361.77 50.81 o 9 5 0 173.41 138.15 39.56 o 0 6 0 7183.27 7155.02 112.13 o 1 6 0 30.58 39.63 25.99 o 2 6 0 5040.91 5106.98 46.83 o 3 6 0 3526.19 3687.49 81.10 o 4 6 0 2044.88 1956.45 32.43 o 5 6 0 4294.65 4220.66 76.20 o 6 6 0 151.41 151.50 33.41 o 7 6 0 944.30 1054.21 55.59 o 8 6 0 152.01 131.65 47.80 o 9 6 0 471.19 377.12 58.69 o 1 7 0 2985.91 3020.17 44.23 o 2 7 0 976.61 905.45 23.56 o 3 7 0 1088.64 1123.09 32.64 o 4 7 0 4294.89 4640.66 52.64 o 5 7 0 205.53 179.66 34.11 o 6 7 0 633.77 553.51 46.59 o 7 7 0 623.90 621.87 50.45 o 8 7 0 464.26 455.34 52.45 o 9 7 0 2.18 45.77 69.26 o 0 8 0 3059.40 3005.78 67.19 o 1 8 0 1229.76 1245.64 37.58 o 2 8 0 57.52 75.61 20.73 o 3 8 0 223.80 239.78 25.93 o 4 8 0 33.49 19.88 60.32 o 5 8 0 347.85 285.41 73.28 o 6 8 0 141.28 160.74 73.21 o 7 8 0 400.04 389.88 51.54 o 8 8 0 222.86 150.34 79.10 o 9 8 0 158.35 190.48 79.27 o 1 9 0 336.16 248.77 37.35 o 2 9 0 3772.58 3489.05 64.66 o 3 9 0 80.54 77.20 47.51 o 4 9 0 3426.01 3321.75 119.93 o 5 9 0 0.01 9.09 72.96 o 6 9 0 4141.29 3996.29 140.38 o 7 9 0 293.38 301.30 88.08 o 8 9 0 1249.21 1413.79 111.89 o 9 9 0 22.71 70.88 83.56 o 0 10 0 1091.05 1264.21 85.25 o 1 10 0 33.20 -1.12 44.65 o 2 10 0 194.03 150.97 40.49 o 3 10 0 1263.53 1308.61 64.87 o 4 10 0 37.84 31.33 53.24 o 5 10 0 1271.79 1264.06 99.63 o 6 10 0 24.36 22.62 83.59 o 7 10 0 1794.14 1816.98 124.18 o 8 10 0 1.43 22.42 91.41 o 1 11 0 37.98 47.79 49.50 o 2 11 0 2.87 17.79 37.52 o 3 11 0 93.19 93.49 33.99 o 4 11 0 281.05 318.40 59.98 o 5 11 0 32.51 68.87 60.47 o 6 11 0 10.51 24.91 86.38 o 7 11 0 129.41 223.42 97.54 o 8 11 0 38.33 137.21 101.01 o 0 12 0 1748.45 1985.33 110.25 o 1 12 0 612.51 670.46 62.54 o 2 12 0 152.42 174.24 40.74 o 3 12 0 166.13 118.47 46.60 o 4 12 0 103.61 94.79 60.91 o 5 12 0 2101.45 2177.14 318.53 o 6 12 0 1.11 -60.86 68.31 o 7 12 0 886.99 904.96 122.23 o 1 13 0 1127.16 1091.91 73.91 o 2 13 0 179.57 185.27 63.99 o 3 13 0 21.22 107.49 60.35 o 4 13 0 691.73 631.78 74.59 o 5 13 0 0.88 -18.53 68.50 o 6 13 0 803.00 854.54 124.68 o 0 14 0 171.15 210.02 93.39 o 1 14 0 30.99 139.70 126.10 o 2 14 0 23.45 64.45 64.61 o 3 14 0 28.12 -7.45 97.08 o 4 14 0 6.37 56.52 99.64 o 1 15 0 775.92 798.52 80.61 o 2 15 0 358.54 325.47 78.06 o -11 0 1 8.61 -1.93 106.95 o -9 0 1 2062.44 2401.94 95.37 o -7 0 1 914.60 1044.58 58.86 o -5 0 1 20534.93 20706.73 154.81 o -3 0 1 3927.53 4688.32 58.38 o 1 0 1 6801.11 7653.05 63.12 o 3 0 1 1232.80 1562.59 55.66 o 5 0 1 13990.18 14297.83 155.43 o 7 0 1 2652.29 2728.36 90.91 o 9 0 1 418.94 428.40 68.91 o 11 0 1 280.36 370.09 115.10 o -11 1 1 103.76 98.12 103.54 o -10 1 1 35.75 -12.04 67.08 o -9 1 1 537.47 469.92 43.23 o -8 1 1 1722.92 1604.08 45.24 o -7 1 1 242.51 185.31 29.12 o -6 1 1 797.07 753.67 31.74 o -5 1 1 120.69 121.01 22.18 o -4 1 1 5175.34 5353.61 46.59 o -3 1 1 4796.96 4975.62 39.62 o -2 1 1 6354.26 4731.01 71.73 o -1 1 1 4866.56 5052.39 24.00 o 1 1 1 147.13 78.96 25.92 o 3 1 1 283.37 296.19 29.93 o 4 1 1 3974.56 4063.87 90.82 o 5 1 1 903.08 850.86 39.27 o 6 1 1 2136.54 2162.04 56.52 o 7 1 1 296.35 309.08 40.71 o 8 1 1 423.64 336.72 43.94 o 9 1 1 93.04 68.99 46.94 o 10 1 1 43.08 10.64 41.62 o -11 2 1 224.64 244.22 111.59 o -10 2 1 60.04 5.32 96.12 o -9 2 1 169.66 170.32 34.18 o -8 2 1 161.33 216.41 32.35 o -7 2 1 1265.65 1165.70 39.84 o -6 2 1 886.00 930.97 33.31 o -5 2 1 4592.78 4810.37 95.42 o -4 2 1 2795.25 2756.98 66.20 o -3 2 1 492.73 407.24 22.36 o -2 2 1 3190.15 3132.36 43.71 o -1 2 1 4487.67 6071.35 113.14 o 0 2 1 1615.17 2107.14 68.38 o 1 2 1 5542.88 5316.40 69.38 o 2 2 1 6832.49 6730.09 42.12 o 3 2 1 9369.41 9233.74 77.54 o 4 2 1 1255.58 1281.78 40.86 o 5 2 1 1459.14 1582.30 48.11 o 6 2 1 57.24 71.22 31.63 o 7 2 1 129.01 167.63 34.17 o 8 2 1 97.55 128.58 36.80 o 9 2 1 272.89 208.95 39.96 o 10 2 1 29.07 51.83 42.03 o -10 3 1 1410.29 1437.09 119.16 o -9 3 1 30.31 55.18 33.49 o -8 3 1 3160.77 3430.37 60.20 o -7 3 1 1.56 21.61 29.09 o -6 3 1 3224.41 3449.62 52.07 o -5 3 1 562.02 513.92 31.77 o -4 3 1 3177.57 3297.52 87.03 o -3 3 1 560.25 505.97 21.45 o -2 3 1 98.35 59.79 16.93 o -1 3 1 97.02 130.27 14.98 o 0 3 1 1407.18 1040.12 29.92 o 1 3 1 5626.28 5230.81 160.23 o 2 3 1 7998.55 8489.99 74.87 o 3 3 1 777.14 819.26 27.34 o 4 3 1 12760.15 12780.74 212.68 o 5 3 1 3414.94 3262.61 50.34 o 6 3 1 6700.31 6816.13 72.48 o 7 3 1 135.28 179.00 33.77 o 8 3 1 2039.63 2255.06 56.39 o 9 3 1 653.90 611.30 44.56 o 10 3 1 40.72 58.79 46.08 o -10 4 1 162.60 157.44 91.46 o -9 4 1 1426.55 1329.01 49.10 o -8 4 1 272.76 264.47 35.56 o -7 4 1 1003.59 957.29 40.29 o -6 4 1 18.65 28.40 28.80 o -5 4 1 2825.90 2785.70 45.83 o -4 4 1 75.09 93.04 24.09 o -3 4 1 313.45 240.04 18.52 o -2 4 1 2343.30 2252.38 26.43 o -1 4 1 326.67 260.13 18.20 o 0 4 1 251.43 343.00 25.08 o 1 4 1 8917.36 9347.78 317.48 o 2 4 1 987.64 1105.14 25.71 o 3 4 1 2776.04 2647.72 37.73 o 4 4 1 64.97 66.14 24.56 o 5 4 1 4586.98 4889.69 58.66 o 6 4 1 34.88 35.14 32.65 o 7 4 1 676.73 709.33 49.56 o 8 4 1 352.22 345.89 40.35 o 9 4 1 252.22 240.39 41.41 o 10 4 1 166.11 142.03 71.76 o -9 5 1 57.26 59.09 35.47 o -8 5 1 95.55 113.07 44.76 o -7 5 1 48.53 52.54 32.74 o -6 5 1 370.50 384.25 30.76 o -5 5 1 435.10 464.50 32.22 o -4 5 1 60.44 75.83 23.01 o -3 5 1 2464.99 2469.51 34.76 o -2 5 1 1901.45 1825.78 25.60 o -1 5 1 386.14 410.66 20.72 o 0 5 1 1068.35 1089.99 31.68 o 1 5 1 108.55 187.35 57.84 o 2 5 1 553.29 522.89 25.36 o 3 5 1 1157.68 1216.47 31.20 o 4 5 1 3.53 5.90 23.29 o 5 5 1 717.10 782.54 34.86 o 6 5 1 530.19 518.11 36.71 o 7 5 1 425.13 483.38 48.15 o 8 5 1 91.44 68.40 37.81 o 9 5 1 253.73 235.03 52.99 o -9 6 1 587.42 610.65 44.06 o -8 6 1 335.27 411.24 74.61 o -7 6 1 1721.07 1669.00 59.60 o -6 6 1 138.13 107.42 31.97 o -5 6 1 1614.40 1630.82 38.05 o -4 6 1 8136.57 8125.77 72.14 o -3 6 1 591.80 596.75 30.87 o -2 6 1 15185.82 14964.68 114.85 o -1 6 1 1021.96 1193.34 53.28 o 0 6 1 14314.76 14174.96 143.60 o 1 6 1 3990.50 3603.65 77.24 o 2 6 1 5323.05 5597.69 52.34 o 3 6 1 3698.13 3716.84 56.63 o 4 6 1 1124.62 1108.67 42.26 o 5 6 1 2952.30 2967.70 75.38 o 6 6 1 205.67 251.36 41.70 o 7 6 1 762.07 790.20 51.81 o 8 6 1 1411.76 1508.09 64.49 o 9 6 1 108.24 119.19 52.82 o -9 7 1 343.77 329.78 73.40 o -8 7 1 176.47 189.86 50.05 o -7 7 1 801.22 766.27 88.24 o -6 7 1 345.40 302.79 44.70 o -5 7 1 1563.10 1607.95 40.44 o -4 7 1 465.75 447.92 31.79 o -3 7 1 10928.94 11395.70 135.08 o -2 7 1 13.74 38.25 20.18 o -1 7 1 7629.89 7535.77 94.65 o 0 7 1 841.63 787.03 35.06 o 1 7 1 5659.50 5496.74 81.88 o 2 7 1 612.01 565.97 26.45 o 3 7 1 342.25 365.58 26.03 o 4 7 1 723.15 727.04 60.31 o 5 7 1 301.84 291.42 68.37 o 6 7 1 7.04 -1.64 39.36 o 7 7 1 435.92 413.12 80.58 o 8 7 1 43.78 63.66 80.48 o 9 7 1 776.93 764.18 100.55 o -8 8 1 68.13 51.16 49.49 o -7 8 1 827.62 860.22 55.99 o -6 8 1 32.08 42.65 63.03 o -5 8 1 377.03 462.20 72.38 o -4 8 1 118.14 166.02 32.41 o -3 8 1 599.53 573.45 28.07 o -2 8 1 1542.19 1518.20 36.08 o -1 8 1 20.56 44.06 24.59 o 0 8 1 688.31 687.77 29.47 o 1 8 1 756.84 741.86 27.76 o 2 8 1 894.49 938.35 25.45 o 3 8 1 1716.56 1591.04 47.03 o 4 8 1 679.84 648.87 71.26 o 5 8 1 64.19 17.12 65.64 o 6 8 1 406.99 322.94 81.37 o 7 8 1 123.90 109.60 76.69 o 8 8 1 0.59 14.24 80.57 o 9 8 1 135.45 94.25 89.75 o -8 9 1 0.15 48.93 80.92 o -7 9 1 182.40 154.49 75.03 o -6 9 1 107.81 173.04 72.89 o -5 9 1 130.79 119.27 45.51 o -4 9 1 46.52 46.89 64.64 o -3 9 1 8103.17 7583.29 194.10 o -2 9 1 385.83 440.86 41.69 o -1 9 1 5232.98 5104.39 62.66 o 0 9 1 190.18 190.33 31.13 o 1 9 1 4107.85 4308.85 114.54 o 2 9 1 466.52 510.63 31.57 o 3 9 1 1075.94 1147.22 44.98 o 4 9 1 44.11 48.87 33.10 o 5 9 1 25.71 69.87 73.40 o 6 9 1 420.82 403.06 86.50 o 7 9 1 817.94 826.82 97.37 o 8 9 1 0.32 -24.32 83.89 o 9 9 1 868.22 945.46 115.36 o -8 10 1 429.36 436.36 92.72 o -7 10 1 23.63 80.77 87.30 o -6 10 1 461.72 505.16 92.42 o -5 10 1 1.04 7.94 45.49 o -4 10 1 336.33 364.19 41.24 o -3 10 1 153.47 159.96 33.58 o -2 10 1 3630.58 3814.16 64.79 o -1 10 1 270.23 245.78 48.98 o 0 10 1 1225.10 1187.77 60.81 o 1 10 1 5.21 10.20 37.87 o 2 10 1 445.89 444.52 44.39 o 3 10 1 62.12 67.67 50.41 o 4 10 1 527.22 468.66 83.50 o 5 10 1 1.16 6.44 75.39 o 6 10 1 87.04 108.79 81.13 o 7 10 1 16.05 52.06 87.97 o 8 10 1 414.12 390.67 104.36 o -8 11 1 180.02 93.54 100.02 o -7 11 1 9.85 33.20 88.68 o -6 11 1 1.22 54.27 62.27 o -5 11 1 52.96 38.62 59.58 o -4 11 1 15.86 -8.20 52.54 o -3 11 1 1271.75 1274.21 50.29 o -2 11 1 167.75 202.88 40.55 o -1 11 1 602.98 510.94 56.05 o 0 11 1 0.10 11.53 49.70 o 1 11 1 168.61 152.09 52.52 o 2 11 1 38.12 68.92 42.70 o 3 11 1 183.40 150.12 56.50 o 4 11 1 42.04 41.53 56.00 o 5 11 1 522.32 521.74 93.39 o 6 11 1 97.99 106.19 92.34 o 7 11 1 15.28 65.92 96.90 o 8 11 1 159.18 146.70 111.11 o -7 12 1 217.62 185.14 100.13 o -6 12 1 177.38 247.07 71.79 o -5 12 1 133.90 69.66 65.11 o -4 12 1 1258.91 1380.84 112.60 o -3 12 1 321.13 257.78 60.54 o -2 12 1 1594.97 1632.44 74.37 o -1 12 1 318.26 316.09 57.23 o 0 12 1 3664.87 3692.79 94.57 o 1 12 1 451.98 508.49 61.28 o 2 12 1 688.82 759.61 41.35 o 3 12 1 15.16 12.28 56.64 o 4 12 1 1012.90 886.67 74.24 o 5 12 1 349.37 317.20 68.31 o 6 12 1 66.57 69.46 92.50 o 7 12 1 510.07 474.14 112.27 o -6 13 1 244.73 212.45 104.65 o -5 13 1 413.03 380.33 109.74 o -4 13 1 709.03 683.45 110.04 o -3 13 1 2425.87 2418.89 92.23 o -2 13 1 272.75 297.48 62.16 o -1 13 1 1837.40 2029.54 84.08 o 0 13 1 377.50 298.89 62.81 o 1 13 1 648.53 683.05 67.79 o 2 13 1 2.28 43.83 72.19 o 3 13 1 134.02 213.42 64.90 o 4 13 1 1015.69 1069.28 80.79 o 5 13 1 25.08 116.46 69.79 o 6 13 1 138.45 146.02 100.14 o -4 14 1 49.74 107.52 104.42 o -3 14 1 95.87 164.03 65.80 o -2 14 1 260.05 220.81 65.00 o -1 14 1 0.59 32.52 60.65 o 0 14 1 83.02 74.21 63.00 o 1 14 1 108.69 98.08 64.89 o 2 14 1 0.75 -9.92 63.50 o 3 14 1 44.64 82.38 95.73 o 4 14 1 13.64 1.97 72.04 o -3 15 1 364.95 377.37 103.96 o -2 15 1 92.72 84.18 70.73 o -1 15 1 446.09 335.39 74.25 o 0 15 1 0.87 -12.34 68.13 o 1 15 1 541.54 545.00 76.30 o 2 15 1 1001.13 1063.78 86.39 o -10 0 2 2285.41 2496.16 135.20 o -8 0 2 290.58 325.18 47.18 o -6 0 2 7368.63 7321.95 97.12 o -4 0 2 21338.40 23495.38 123.03 o -2 0 2 30417.21 31440.15 164.72 o 0 0 2 21264.37 19145.90 218.74 o 2 0 2 5439.53 4197.25 70.90 o 4 0 2 513.04 594.46 53.75 o 6 0 2 2848.44 3381.96 99.15 o 8 0 2 2492.94 2730.71 104.37 o 10 0 2 840.09 789.70 69.65 o -11 1 2 60.58 31.44 108.93 o -10 1 2 41.63 100.78 67.71 o -9 1 2 11.87 52.61 27.95 o -8 1 2 11.23 38.92 27.21 o -7 1 2 22.69 27.31 25.00 o -6 1 2 2180.35 2103.47 38.40 o -5 1 2 1739.70 1801.02 31.76 o -4 1 2 36.29 30.59 15.89 o -3 1 2 2816.13 2358.84 44.05 o -2 1 2 1201.78 1049.84 15.92 o -1 1 2 4267.51 4264.33 47.83 o 0 1 2 2.03 11.85 10.03 o 1 1 2 14363.25 17458.46 114.59 o 2 1 2 814.50 779.51 45.07 o 3 1 2 8256.09 9046.43 292.06 o 4 1 2 4321.82 4508.65 68.21 o 5 1 2 455.00 519.40 40.43 o 6 1 2 356.27 361.94 43.57 o 7 1 2 630.00 523.76 49.39 o 8 1 2 37.83 13.18 43.18 o 9 1 2 493.81 482.70 47.15 o 10 1 2 51.40 -5.14 45.79 o -11 2 2 36.57 28.28 105.96 o -10 2 2 323.77 293.85 72.75 o -9 2 2 134.25 98.70 31.04 o -8 2 2 350.88 368.80 32.50 o -7 2 2 96.39 99.36 26.77 o -6 2 2 895.82 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