#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/68/2016872.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_2016872_Fobs loop_ _publ_author_name 'Guo, Ming-Lin' 'Guo, Chen-Hu' _publ_section_title ; Poly[[aqua(\m-2,2-dimethylmalonato)barium(II)] 2,2-dimethylmalonic acid solvate] ; _journal_coeditor_code SK3267 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m398 _journal_page_last m400 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.410 _cell_angle_gamma 90.000 _cell_length_a 17.3000 _cell_length_b 8.6107 _cell_length_c 9.6027 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file sk3267Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' r80807f in P-1 P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 203.41 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 6451.50 6095.17 95.91 o 5 0 0 5816.83 5595.19 93.47 o 6 0 0 1287.85 1308.12 35.54 o 7 0 0 26.11 161.14 21.91 o 8 0 0 1575.36 2127.95 54.53 o 9 0 0 4942.79 5880.96 149.46 o 10 0 0 12.92 14.61 16.55 o 11 0 0 5502.46 6151.64 224.43 o 12 0 0 215.76 212.26 28.24 o 13 0 0 1971.21 2123.57 57.45 o 14 0 0 8333.00 7823.92 160.66 o 15 0 0 10933.73 11508.01 412.83 o 16 0 0 3788.07 2341.67 130.47 o 17 0 0 9076.85 9289.94 626.56 o 18 0 0 5135.09 5755.36 379.24 o 19 0 0 5654.96 7177.40 438.64 o 20 0 0 1953.49 2135.26 128.04 o 1 1 0 4744.14 4297.56 209.10 o 2 1 0 27.82 65.51 10.69 o 3 1 0 5510.83 4537.30 75.95 o 4 1 0 15854.19 14051.99 206.90 o 5 1 0 15903.71 14556.34 412.41 o 6 1 0 7028.99 7000.99 262.39 o 7 1 0 31787.50 30025.03 2391.33 o 8 1 0 33866.59 31530.80 2198.54 o 9 1 0 18370.10 19104.99 596.84 o 10 1 0 23460.36 23823.06 1208.57 o 11 1 0 11640.10 11641.42 666.97 o 12 1 0 9458.20 9615.56 166.64 o 13 1 0 7188.77 7293.47 85.59 o 14 1 0 4942.07 5072.58 106.78 o 15 1 0 123.93 144.72 16.82 o 16 1 0 4.53 12.73 7.62 o 17 1 0 21.40 18.27 9.85 o 18 1 0 988.29 995.02 46.41 o 19 1 0 1541.24 1836.93 64.96 o 20 1 0 1695.96 1927.06 85.57 o 0 2 0 13416.92 14149.48 282.12 o 5 2 0 8622.84 8278.39 114.14 o 6 2 0 17344.48 17356.98 374.11 o 7 2 0 2895.04 2766.38 81.21 o 8 2 0 1896.62 2275.77 103.12 o 9 2 0 1.67 27.01 32.86 o 10 2 0 1470.11 1687.73 75.36 o 11 2 0 4215.66 4198.60 120.86 o 12 2 0 10186.71 10315.90 126.06 o 13 2 0 9993.22 10104.42 261.58 o 14 2 0 7509.53 7689.70 141.13 o 15 2 0 9321.92 9527.08 279.76 o 16 2 0 5737.93 5939.83 189.57 o 17 2 0 4899.65 5456.61 134.28 o 18 2 0 4989.93 5359.66 204.97 o 19 2 0 831.15 996.15 58.12 o 20 2 0 2212.50 2558.39 141.01 o 1 3 0 552.36 536.94 17.87 o 2 3 0 142.08 180.49 8.97 o 3 3 0 15223.52 14908.75 195.49 o 4 3 0 13134.62 12266.92 576.66 o 5 3 0 12414.06 11810.31 176.41 o 6 3 0 16437.02 15656.40 276.79 o 7 3 0 21459.16 19955.57 754.75 o 8 3 0 22850.38 21326.23 275.73 o 9 3 0 11135.03 10808.05 357.60 o 10 3 0 13357.73 12727.09 194.27 o 11 3 0 11474.94 11189.16 291.05 o 12 3 0 4189.30 3772.75 99.98 o 13 3 0 5249.43 5200.89 80.95 o 14 3 0 2389.93 2448.80 73.02 o 15 3 0 1234.22 1305.88 53.81 o 16 3 0 7.49 19.45 9.39 o 17 3 0 12.50 18.24 10.20 o 18 3 0 118.91 115.51 15.45 o 19 3 0 462.14 520.99 23.78 o 0 4 0 27981.37 27201.75 380.17 o 1 4 0 27455.01 26710.45 347.05 o 2 4 0 22466.84 22076.36 291.33 o 3 4 0 25783.81 25465.21 364.76 o 4 4 0 10901.54 10423.55 233.64 o 5 4 0 8047.10 7422.96 132.35 o 6 4 0 263.36 229.73 16.42 o 7 4 0 649.74 621.90 29.53 o 8 4 0 929.54 987.86 37.75 o 9 4 0 5.26 12.11 11.42 o 10 4 0 2700.34 2558.26 52.58 o 11 4 0 6228.39 6229.72 85.80 o 12 4 0 7502.50 7554.41 81.93 o 13 4 0 3127.52 3167.84 90.92 o 14 4 0 1681.72 1724.24 86.12 o 15 4 0 2365.33 2465.35 69.71 o 16 4 0 4512.52 4812.43 124.27 o 17 4 0 4494.13 5016.05 181.86 o 18 4 0 5508.20 6162.50 197.98 o 1 5 0 4.68 21.44 3.21 o 2 5 0 396.92 394.33 10.86 o 3 5 0 2285.89 2361.24 47.77 o 4 5 0 7191.30 7144.48 170.47 o 5 5 0 8389.66 7900.67 229.52 o 6 5 0 3935.75 3868.45 62.98 o 7 5 0 11541.41 10660.70 928.88 o 8 5 0 11790.36 9712.80 661.85 o 9 5 0 16213.85 14285.39 343.28 o 10 5 0 16399.93 13253.81 659.97 o 11 5 0 8831.46 8085.49 310.59 o 12 5 0 9065.24 8926.79 248.38 o 13 5 0 2306.67 2046.28 125.05 o 14 5 0 1826.06 1850.58 61.82 o 15 5 0 139.57 160.52 23.95 o 16 5 0 1.19 6.24 7.65 o 17 5 0 48.59 39.97 20.41 o 0 6 0 27980.97 27376.96 219.63 o 1 6 0 8847.20 8655.18 128.89 o 2 6 0 12395.66 12177.38 153.33 o 3 6 0 10410.83 10274.84 115.80 o 4 6 0 7890.80 8045.76 112.39 o 5 6 0 4018.38 3817.11 46.52 o 6 6 0 978.95 980.19 54.48 o 7 6 0 96.36 100.49 20.31 o 8 6 0 22.65 21.72 9.67 o 9 6 0 914.07 928.83 33.41 o 10 6 0 123.35 140.15 22.73 o 11 6 0 2092.88 1957.98 67.29 o 12 6 0 1964.58 1923.75 71.21 o 13 6 0 3473.24 3547.87 105.71 o 14 6 0 5164.65 5202.63 206.01 o 15 6 0 3948.72 3968.11 103.68 o 16 6 0 2657.69 2784.49 109.39 o 1 7 0 1697.61 1681.43 23.11 o 2 7 0 1048.03 1051.65 25.58 o 3 7 0 4054.05 3845.33 45.19 o 4 7 0 9628.80 9287.65 232.69 o 5 7 0 7894.16 7646.64 194.27 o 6 7 0 7323.36 7197.79 171.49 o 7 7 0 3594.53 3617.83 100.26 o 8 7 0 6067.24 6152.48 165.41 o 9 7 0 4158.31 4120.32 107.71 o 10 7 0 4788.22 4856.70 146.16 o 11 7 0 4288.69 4296.79 109.48 o 12 7 0 1509.28 1494.18 59.95 o 13 7 0 3902.24 3934.89 100.13 o 14 7 0 1718.34 1683.38 70.12 o 15 7 0 308.15 291.04 31.67 o 0 8 0 9768.62 9250.32 337.70 o 1 8 0 10560.65 10529.35 313.30 o 2 8 0 3786.79 3834.45 121.66 o 3 8 0 4107.21 4172.31 130.87 o 4 8 0 4182.36 4140.96 112.48 o 5 8 0 901.07 864.74 39.05 o 6 8 0 3005.59 2978.54 69.10 o 7 8 0 262.18 258.73 18.64 o 8 8 0 71.63 62.97 22.82 o 9 8 0 42.63 38.20 14.15 o 10 8 0 362.15 312.28 27.76 o 11 8 0 1492.48 1497.36 64.97 o 12 8 0 1790.00 1937.47 70.14 o 1 9 0 104.92 108.71 11.94 o 2 9 0 297.99 301.63 20.97 o 3 9 0 635.24 651.45 34.40 o 4 9 0 1445.39 1503.85 60.97 o 5 9 0 999.36 985.76 53.17 o 6 9 0 2205.57 2288.66 88.59 o 7 9 0 8721.62 8899.46 204.14 o 8 9 0 6633.76 7123.48 298.95 o 9 9 0 4085.49 4120.10 234.43 o 0 10 0 4864.98 5158.98 287.23 o 1 10 0 3520.83 3728.66 154.15 o 2 10 0 3196.15 3357.38 141.57 o 3 10 0 3516.65 3837.30 169.73 o 4 10 0 1203.72 1257.12 79.60 o -20 1 1 10.74 11.35 8.55 o -19 1 1 294.65 300.57 21.32 o -18 1 1 145.13 146.98 17.41 o -17 1 1 32.31 33.14 13.89 o -16 1 1 7.99 14.20 8.02 o -15 1 1 918.27 1051.41 38.08 o -14 1 1 0.83 5.26 5.67 o -13 1 1 19.00 30.84 16.08 o -12 1 1 54.52 107.46 33.96 o -11 1 1 45.78 57.68 26.55 o -10 1 1 977.22 1084.28 45.52 o -9 1 1 2.97 14.50 9.28 o -8 1 1 222.41 256.94 26.05 o -7 1 1 2368.43 2797.97 97.37 o -6 1 1 653.79 660.64 29.78 o -5 1 1 484.11 488.60 24.27 o -4 1 1 1606.99 1730.24 22.17 o -3 1 1 1997.20 1903.86 44.37 o -2 1 1 5194.95 5364.68 117.68 o -1 1 1 436.30 486.37 11.90 o 0 1 1 405.63 414.58 9.52 o 1 1 1 1942.61 1987.67 27.90 o 3 1 1 692.42 657.61 18.13 o 4 1 1 931.06 960.78 19.18 o 5 1 1 456.56 526.97 20.16 o 6 1 1 239.14 272.19 14.55 o 7 1 1 1212.85 1325.24 30.08 o 8 1 1 81.27 63.66 9.64 o 9 1 1 366.00 394.29 15.08 o 10 1 1 139.15 130.16 22.65 o 11 1 1 971.70 988.49 34.99 o 12 1 1 4.35 3.49 5.14 o 13 1 1 371.87 413.50 27.72 o 14 1 1 4.22 9.33 4.43 o 15 1 1 32.37 22.72 10.64 o 16 1 1 480.58 513.12 29.23 o 17 1 1 6.51 10.64 7.62 o 18 1 1 113.54 121.31 46.36 o 19 1 1 24.45 25.64 17.18 o 20 1 1 39.79 32.13 20.97 o -20 2 1 288.68 295.73 25.70 o -19 2 1 19.23 22.51 11.01 o -18 2 1 5.04 1.81 8.59 o -17 2 1 219.16 219.82 20.14 o -16 2 1 2.97 4.51 4.21 o -15 2 1 459.60 498.10 33.76 o -14 2 1 216.91 237.41 24.06 o -13 2 1 268.49 280.86 22.88 o -12 2 1 378.74 412.74 30.46 o -11 2 1 171.16 178.27 12.01 o -10 2 1 1.51 11.25 5.92 o -9 2 1 64.85 85.74 8.85 o -8 2 1 74.29 101.24 10.93 o -7 2 1 1379.49 1402.14 29.09 o -6 2 1 2419.82 2494.49 68.29 o -5 2 1 6649.96 6763.22 51.45 o -4 2 1 447.43 486.42 15.31 o -3 2 1 582.32 615.19 17.62 o -2 2 1 170.22 211.71 6.55 o -1 2 1 809.22 912.74 16.71 o 0 2 1 14455.31 15306.92 155.69 o 1 2 1 770.95 915.46 11.63 o 2 2 1 309.95 323.10 8.30 o 3 2 1 415.16 449.58 12.78 o 4 2 1 2092.75 2280.25 38.58 o 5 2 1 2601.74 2744.88 36.28 o 6 2 1 311.93 360.14 16.31 o 7 2 1 5.39 7.57 4.68 o 8 2 1 192.23 170.01 11.86 o 9 2 1 764.48 629.98 33.03 o 10 2 1 2045.65 2006.51 108.60 o 11 2 1 707.61 592.57 45.69 o 12 2 1 1502.76 1544.15 27.54 o 13 2 1 67.27 77.60 14.33 o 14 2 1 0.56 4.14 3.95 o 15 2 1 355.75 375.69 31.18 o 16 2 1 303.72 293.38 21.28 o 17 2 1 157.41 139.77 15.61 o 18 2 1 58.92 65.53 29.17 o 19 2 1 4.94 4.66 4.44 o 20 2 1 65.57 61.20 12.06 o -19 3 1 139.15 131.17 21.21 o -18 3 1 128.59 118.39 11.82 o -17 3 1 4.42 9.64 6.80 o -16 3 1 25.72 30.40 15.04 o -15 3 1 7.50 11.20 6.01 o -14 3 1 11.43 16.09 7.35 o -13 3 1 668.49 721.01 50.17 o -12 3 1 2348.95 2706.62 134.41 o -11 3 1 604.20 589.17 43.78 o -10 3 1 2.17 9.09 5.55 o -9 3 1 7.49 15.45 5.17 o -8 3 1 0.46 3.48 3.05 o -7 3 1 96.76 101.78 7.11 o -6 3 1 84.82 88.65 6.78 o -5 3 1 87.06 84.31 7.67 o -4 3 1 2577.62 2926.47 59.03 o -3 3 1 639.30 770.17 23.13 o -2 3 1 1737.13 1929.53 27.28 o -1 3 1 4868.46 5011.34 43.85 o 0 3 1 32.05 32.60 3.42 o 1 3 1 791.70 812.72 18.43 o 2 3 1 830.50 856.77 24.42 o 3 3 1 1718.01 1653.50 35.07 o 4 3 1 714.40 853.29 12.12 o 5 3 1 1764.75 1951.54 26.55 o 6 3 1 663.08 666.30 18.55 o 7 3 1 0.99 2.24 3.62 o 8 3 1 835.46 840.61 18.58 o 9 3 1 28.31 33.97 10.98 o 10 3 1 34.99 40.02 12.21 o 11 3 1 5.70 15.65 7.06 o 12 3 1 54.65 61.53 18.04 o 13 3 1 59.76 72.83 26.75 o 14 3 1 52.29 60.98 21.06 o 15 3 1 112.74 137.77 18.05 o 16 3 1 230.41 220.88 22.40 o 17 3 1 1347.90 1480.42 64.99 o 18 3 1 531.28 560.78 31.60 o 19 3 1 50.13 53.94 27.79 o -18 4 1 53.21 41.33 20.48 o -17 4 1 8.43 8.15 6.33 o -16 4 1 178.80 185.26 23.58 o -15 4 1 4.72 7.59 5.77 o -14 4 1 7.72 16.12 6.23 o -13 4 1 513.74 525.27 32.89 o -12 4 1 515.15 620.40 45.65 o -11 4 1 1235.81 1456.18 61.92 o -10 4 1 86.23 126.15 25.74 o -9 4 1 62.77 69.05 7.40 o -8 4 1 810.56 834.50 38.45 o -7 4 1 182.89 175.19 12.25 o -6 4 1 173.97 187.24 9.57 o -5 4 1 293.96 334.87 15.85 o -4 4 1 2604.21 2696.83 48.27 o -3 4 1 2.25 10.18 3.34 o -2 4 1 549.05 547.09 15.05 o -1 4 1 2015.63 2172.92 71.63 o 0 4 1 4057.53 4508.85 75.77 o 1 4 1 243.27 259.39 8.01 o 2 4 1 16.96 26.20 5.16 o 3 4 1 709.80 699.82 24.27 o 4 4 1 173.20 218.01 12.43 o 5 4 1 2205.57 2210.30 39.00 o 6 4 1 2637.59 2712.34 43.35 o 7 4 1 1308.37 1321.61 29.84 o 8 4 1 897.37 812.80 43.34 o 9 4 1 1456.30 1329.53 24.84 o 10 4 1 1527.55 1452.31 38.53 o 11 4 1 145.69 128.76 20.45 o 12 4 1 580.55 536.78 30.39 o 13 4 1 191.55 182.82 14.64 o 14 4 1 8.30 2.35 6.03 o 15 4 1 336.60 311.75 19.45 o 16 4 1 0.16 1.78 4.34 o 17 4 1 36.12 28.65 10.09 o 18 4 1 2.76 2.41 9.88 o -17 5 1 85.86 77.93 39.87 o -16 5 1 1581.54 1700.34 69.35 o -15 5 1 454.80 483.24 40.37 o -14 5 1 2085.21 2205.38 67.84 o -13 5 1 502.07 516.36 33.27 o -12 5 1 277.95 294.52 23.37 o -11 5 1 369.66 356.64 20.91 o -10 5 1 451.74 450.60 30.81 o -9 5 1 250.89 254.18 16.85 o -8 5 1 76.30 66.88 7.56 o -7 5 1 2832.80 2865.09 51.12 o -6 5 1 135.99 126.43 7.16 o -5 5 1 656.94 610.06 37.98 o -4 5 1 58.75 57.17 13.04 o -3 5 1 1812.69 1863.66 36.70 o -2 5 1 48.45 60.20 5.03 o -1 5 1 7.78 10.71 4.09 o 0 5 1 343.55 320.62 13.45 o 1 5 1 3274.30 3146.81 81.08 o 2 5 1 120.64 121.45 8.85 o 3 5 1 1635.00 1678.76 32.28 o 4 5 1 1601.29 1678.27 38.52 o 5 5 1 2757.27 2836.85 57.62 o 6 5 1 366.36 374.92 16.51 o 7 5 1 227.19 198.40 16.14 o 8 5 1 1.97 6.57 3.21 o 9 5 1 156.99 141.51 13.45 o 10 5 1 1.96 3.00 2.11 o 11 5 1 32.20 28.11 9.06 o 12 5 1 519.83 457.06 32.51 o 13 5 1 3.75 2.72 7.69 o 14 5 1 730.20 725.49 39.80 o 15 5 1 511.99 490.38 31.04 o 16 5 1 30.29 24.05 13.38 o 17 5 1 119.62 126.92 39.43 o -16 6 1 31.55 28.90 19.63 o -15 6 1 0.72 3.15 8.27 o -14 6 1 11.00 10.40 9.32 o -13 6 1 147.56 145.25 20.72 o -12 6 1 702.33 689.95 37.08 o -11 6 1 198.54 206.55 17.62 o -10 6 1 828.19 850.68 30.13 o -9 6 1 277.15 259.53 20.09 o -8 6 1 1518.70 1469.25 26.92 o -7 6 1 1884.37 1803.99 41.89 o -6 6 1 1470.36 1402.83 24.07 o -5 6 1 132.33 120.03 9.58 o -4 6 1 533.66 510.18 28.68 o -3 6 1 566.14 612.32 16.09 o -2 6 1 1230.59 1174.66 38.66 o -1 6 1 569.95 552.99 14.00 o 0 6 1 306.52 295.65 8.24 o 1 6 1 3.66 15.80 4.13 o 2 6 1 237.57 231.17 9.23 o 3 6 1 0.96 8.00 5.91 o 4 6 1 991.06 1000.21 53.41 o 5 6 1 1487.36 1477.52 30.78 o 6 6 1 498.45 501.85 31.13 o 7 6 1 2241.83 2170.45 33.89 o 8 6 1 180.79 173.87 28.54 o 9 6 1 1668.41 1592.25 55.00 o 10 6 1 49.61 46.42 28.05 o 11 6 1 1067.14 995.09 55.06 o 12 6 1 798.70 762.99 42.25 o 13 6 1 293.05 276.46 23.75 o 14 6 1 982.36 974.35 59.61 o 15 6 1 1.83 3.12 6.19 o 16 6 1 29.47 36.42 21.50 o -14 7 1 247.79 244.35 22.24 o -13 7 1 186.45 173.80 45.77 o -12 7 1 208.69 191.22 19.10 o -11 7 1 603.61 616.76 22.20 o -10 7 1 452.16 447.62 23.40 o -9 7 1 365.49 369.85 20.36 o -8 7 1 60.97 61.08 22.65 o -7 7 1 254.85 239.11 16.18 o -6 7 1 403.54 397.81 23.54 o -5 7 1 406.09 415.38 24.75 o -4 7 1 172.34 164.24 12.58 o -3 7 1 1886.22 1936.92 35.77 o -2 7 1 1797.44 1873.84 27.91 o -1 7 1 4502.13 4474.21 76.96 o 0 7 1 2566.47 2513.33 46.12 o 1 7 1 565.50 564.88 24.36 o 2 7 1 1229.60 1206.24 21.13 o 3 7 1 7.46 15.25 8.02 o 4 7 1 817.20 788.43 42.28 o 5 7 1 116.59 111.94 14.15 o 6 7 1 774.41 755.95 19.97 o 7 7 1 1385.45 1350.92 39.74 o 8 7 1 23.04 20.07 11.48 o 9 7 1 58.22 62.61 22.73 o 10 7 1 0.63 2.76 6.68 o 11 7 1 0.59 5.02 8.33 o 12 7 1 23.21 27.31 11.91 o 13 7 1 305.19 300.99 23.33 o 14 7 1 334.36 320.26 24.38 o -12 8 1 24.83 29.32 14.54 o -11 8 1 770.43 794.54 41.48 o -10 8 1 347.86 323.04 19.06 o -9 8 1 1475.01 1470.02 55.34 o -8 8 1 562.11 533.59 26.15 o -7 8 1 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