#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016377.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_2016377_Fobs loop_ _publ_author_name 'Guo, Ming-Lin' 'Zhang, Hou-Ying' _publ_section_title ; Poly[\m-aqua-diaqua-\m~4~-malonato-\m~3~-malonato-barium(II)nickel(II)] ; _journal_coeditor_code FA3125 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m30 _journal_page_last m32 _journal_volume 64 _journal_year 2008 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.170 _cell_angle_gamma 90.000 _cell_length_a 12.1770 _cell_length_b 13.8420 _cell_length_c 7.1502 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file fa3125Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R70729F in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.77 _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+1/2' 'x+1/2, y+1/2, 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 7 1 -7 334.05 359.47 19.74 o 8 0 -6 1662.90 1438.33 55.67 o 10 0 -6 427.59 429.78 24.10 o 5 1 -6 1657.34 1313.90 46.84 o 7 1 -6 982.08 868.93 43.02 o 9 1 -6 963.17 914.98 22.91 o 4 2 -6 762.79 696.56 42.93 o 6 2 -6 913.02 812.26 47.21 o 8 2 -6 168.70 158.54 18.56 o 10 2 -6 566.15 577.20 25.14 o 5 3 -6 54.19 53.67 11.37 o 7 3 -6 153.26 149.90 13.01 o 9 3 -6 68.54 63.40 8.28 o 8 4 -6 383.65 367.47 32.93 o 7 1 -5 2606.26 2603.69 113.43 o 9 1 -5 37.28 54.45 6.93 o 11 1 -5 1001.32 1084.21 42.90 o 4 2 -5 4237.00 3764.05 112.88 o 6 2 -5 4205.61 3619.16 152.99 o 8 2 -5 2389.14 2330.45 78.32 o 10 2 -5 779.08 840.99 28.23 o 3 3 -5 2737.23 2508.19 80.77 o 5 3 -5 8144.55 7215.49 273.06 o 7 3 -5 1328.82 1219.85 70.77 o 9 3 -5 3500.10 3590.69 85.14 o 11 3 -5 388.56 434.26 19.31 o 2 4 -5 4655.26 4092.60 110.33 o 4 4 -5 3542.32 3194.74 94.87 o 6 4 -5 2172.31 2017.83 86.68 o 8 4 -5 1340.06 1287.70 50.03 o 10 4 -5 708.89 722.21 35.84 o 3 5 -5 2420.89 2269.78 70.04 o 5 5 -5 102.16 102.33 13.64 o 7 5 -5 1430.23 1299.53 52.03 o 9 5 -5 133.22 129.53 16.37 o 11 5 -5 537.83 592.14 34.75 o 4 6 -5 23.67 23.74 6.09 o 6 6 -5 239.73 249.50 21.38 o 8 6 -5 382.83 371.75 25.29 o 10 6 -5 20.37 22.10 6.00 o 7 7 -5 2411.84 2406.13 58.94 o 9 7 -5 68.69 78.04 10.73 o 8 0 -4 1558.66 1513.83 99.60 o 10 0 -4 2712.98 2942.61 92.51 o 12 0 -4 899.38 1099.15 53.85 o 5 1 -4 6216.89 5858.56 156.27 o 7 1 -4 3468.94 3497.36 117.25 o 9 1 -4 1284.61 1305.03 48.68 o 11 1 -4 1285.84 1382.95 34.18 o 4 2 -4 3512.60 3707.39 105.88 o 6 2 -4 151.36 170.46 22.01 o 8 2 -4 3413.04 3480.99 145.72 o 10 2 -4 394.44 396.79 15.54 o 12 2 -4 641.27 707.85 28.58 o 1 3 -4 534.95 526.92 21.74 o 3 3 -4 308.74 303.35 25.92 o 5 3 -4 1320.99 1371.29 54.30 o 7 3 -4 438.25 434.33 34.11 o 9 3 -4 29.69 23.92 10.73 o 11 3 -4 212.13 223.62 17.75 o 2 4 -4 841.19 807.08 32.20 o 4 4 -4 3493.96 3460.89 97.96 o 6 4 -4 844.37 785.34 39.29 o 8 4 -4 3057.12 2758.96 117.70 o 10 4 -4 540.71 533.20 34.47 o 12 4 -4 636.82 794.80 30.93 o 1 5 -4 7590.71 7888.35 127.04 o 3 5 -4 4409.62 4652.99 124.43 o 5 5 -4 4376.46 4599.78 142.08 o 7 5 -4 3679.00 3640.35 154.18 o 9 5 -4 1500.93 1476.44 55.12 o 11 5 -4 1027.90 1133.57 30.65 o 2 6 -4 14694.96 14566.04 377.57 o 4 6 -4 3567.03 3658.54 118.34 o 6 6 -4 6590.13 6963.26 277.52 o 8 6 -4 684.15 647.72 48.21 o 3 7 -4 2769.21 2948.97 99.60 o 5 7 -4 1543.81 1653.45 96.23 o 7 7 -4 861.32 872.48 58.03 o 9 7 -4 1209.85 1382.39 51.03 o 11 7 -4 416.85 492.55 20.41 o 4 8 -4 1030.63 1006.55 69.31 o 6 8 -4 210.35 208.57 24.20 o 8 8 -4 1074.78 1071.49 57.03 o 10 8 -4 148.79 180.01 18.10 o 5 9 -4 113.99 119.88 22.10 o 7 9 -4 109.34 94.78 14.28 o 9 9 -4 264.75 284.52 23.38 o 6 10 -4 77.96 70.31 12.28 o 8 10 -4 1841.94 1935.42 93.05 o 5 1 -3 10087.97 10484.27 190.56 o 7 1 -3 7568.43 6970.53 187.83 o 9 1 -3 3429.85 3380.58 81.96 o 11 1 -3 189.95 199.70 14.94 o 13 1 -3 146.88 172.57 12.20 o 2 2 -3 12906.65 14110.70 212.30 o 6 2 -3 4901.64 4681.46 152.17 o 8 2 -3 3795.69 3623.07 132.25 o 10 2 -3 2632.61 2549.87 48.01 o 12 2 -3 1018.87 1053.03 35.67 o 5 3 -3 10537.56 9802.26 245.50 o 7 3 -3 6132.79 5836.55 180.55 o 9 3 -3 5342.60 4720.34 247.09 o 11 3 -3 1414.05 1479.42 54.93 o 13 3 -3 1407.36 1540.55 54.18 o 2 4 -3 6508.52 6560.40 127.25 o 4 4 -3 5783.93 5774.88 161.27 o 6 4 -3 5654.53 5532.57 159.09 o 8 4 -3 3609.94 3393.03 120.34 o 10 4 -3 1740.82 1720.71 53.17 o 12 4 -3 261.49 303.17 17.56 o 1 5 -3 11445.47 12247.32 197.84 o 3 5 -3 1702.50 1812.26 69.31 o 5 5 -3 3151.23 3164.93 57.22 o 7 5 -3 2148.07 2052.67 90.50 o 9 5 -3 1004.80 1005.97 44.75 o 11 5 -3 183.59 184.96 12.95 o 0 6 -3 533.73 605.88 33.65 o 2 6 -3 214.27 196.47 23.29 o 4 6 -3 475.20 426.32 39.02 o 6 6 -3 796.33 748.50 52.39 o 8 6 -3 110.16 114.70 22.92 o 10 6 -3 188.92 203.03 15.24 o 12 6 -3 63.35 68.37 6.53 o -1 7 -3 3221.74 2764.69 84.50 o 1 7 -3 7026.91 6853.20 189.38 o 3 7 -3 3679.58 3417.23 117.97 o 5 7 -3 6884.19 6813.27 216.75 o 7 7 -3 2801.79 2590.69 121.43 o 9 7 -3 1120.24 1071.89 39.25 o 11 7 -3 593.26 610.87 22.51 o -2 8 -3 7443.04 6439.61 182.83 o 2 8 -3 3991.80 3567.04 137.98 o 4 8 -3 10988.20 9936.06 287.70 o 6 8 -3 2778.06 2711.84 127.07 o 8 8 -3 1496.15 1492.54 66.40 o 10 8 -3 1229.63 1302.65 46.16 o -3 9 -3 2869.72 2184.28 82.95 o -1 9 -3 8381.90 7117.61 210.57 o 1 9 -3 6509.81 6250.50 197.29 o 3 9 -3 5618.98 5242.50 172.28 o 5 9 -3 3565.33 3125.34 142.26 o 7 9 -3 3090.92 3401.13 114.88 o 9 9 -3 1769.20 1777.70 67.31 o 11 9 -3 628.46 732.62 28.20 o 0 10 -3 3192.67 2841.91 131.34 o 2 10 -3 1370.84 1179.83 84.23 o 4 10 -3 702.78 639.80 52.85 o 6 10 -3 2375.30 2276.79 96.05 o 8 10 -3 428.02 425.05 43.84 o 10 10 -3 396.67 453.67 24.02 o 1 11 -3 58.02 67.67 15.46 o 3 11 -3 349.70 336.00 34.38 o 5 11 -3 1978.30 1969.89 81.04 o 7 11 -3 358.14 354.56 39.29 o 9 11 -3 61.77 59.27 7.41 o 4 12 -3 145.36 129.89 20.19 o 6 12 -3 734.91 772.69 41.75 o 8 12 -3 88.28 87.14 15.01 o 7 13 -3 600.98 685.47 43.66 o 8 0 -2 9419.05 9099.42 368.29 o 10 0 -2 7807.64 7035.11 193.10 o 12 0 -2 1158.15 1152.27 48.57 o 14 0 -2 1512.52 1635.71 72.59 o 5 1 -2 11676.46 12009.83 228.58 o 7 1 -2 6700.61 6116.01 82.78 o 9 1 -2 5822.20 5054.66 80.33 o 11 1 -2 2472.64 2315.13 47.32 o 13 1 -2 627.22 600.41 36.11 o 2 2 -2 6949.56 9064.95 160.36 o 6 2 -2 8182.08 8743.77 199.47 o 8 2 -2 3984.12 3652.84 55.49 o 10 2 -2 138.06 129.47 10.75 o 12 2 -2 1083.98 1079.60 39.79 o 14 2 -2 66.60 68.44 7.90 o 1 3 -2 1793.71 2088.41 61.03 o 3 3 -2 1402.37 1518.98 27.20 o 5 3 -2 885.68 1054.39 53.30 o 7 3 -2 872.36 764.69 64.58 o 9 3 -2 264.95 248.91 13.52 o 11 3 -2 23.58 24.04 5.49 o 13 3 -2 1.93 10.55 4.98 o -2 4 -2 4867.22 5146.45 115.24 o 0 4 -2 12849.18 14783.62 243.59 o 4 4 -2 19594.47 21496.74 344.10 o 6 4 -2 8428.64 7571.41 214.66 o 8 4 -2 3227.10 2841.51 77.59 o 10 4 -2 164.96 153.24 12.20 o 12 4 -2 2055.97 2032.55 76.97 o -3 5 -2 17290.67 17439.79 288.16 o -1 5 -2 13507.31 14714.58 260.96 o 3 5 -2 9540.68 9161.18 191.83 o 5 5 -2 12300.22 11225.13 293.34 o 7 5 -2 7278.54 6475.72 227.31 o 9 5 -2 3087.36 2815.20 90.70 o 11 5 -2 2865.98 2572.13 39.56 o 13 5 -2 599.66 689.49 25.42 o -4 6 -2 14941.81 14642.90 361.29 o 0 6 -2 18936.52 19012.38 340.91 o 2 6 -2 27130.23 27973.82 656.09 o 4 6 -2 6656.51 6480.54 202.66 o 6 6 -2 12733.61 11648.00 304.17 o 8 6 -2 4578.71 3895.09 119.86 o 10 6 -2 4083.67 3828.00 135.16 o 12 6 -2 456.58 501.06 22.03 o -5 7 -2 6002.92 4845.37 156.09 o -3 7 -2 4220.87 3933.51 135.35 o -1 7 -2 5238.42 4431.60 138.44 o 1 7 -2 7346.74 7707.84 196.93 o 3 7 -2 7562.08 7442.24 223.30 o 5 7 -2 3908.33 3440.33 129.07 o 7 7 -2 5217.85 4284.25 157.36 o 9 7 -2 352.41 308.06 21.03 o 11 7 -2 971.30 982.65 36.61 o -6 8 -2 3354.82 3023.65 121.79 o -4 8 -2 3352.23 3344.55 121.61 o -2 8 -2 1968.20 1851.92 89.59 o 0 8 -2 2296.07 2266.78 107.60 o 2 8 -2 1675.02 1602.33 85.77 o 4 8 -2 2207.44 2217.21 106.97 o 6 8 -2 850.45 798.89 54.85 o 8 8 -2 1095.33 1060.27 48.87 o 10 8 -2 368.19 381.03 20.61 o 12 8 -2 566.48 592.36 20.35 o -7 9 -2 188.18 166.82 21.01 o -3 9 -2 357.18 332.45 37.11 o 1 9 -2 224.74 194.11 31.93 o 3 9 -2 2015.32 1899.31 95.05 o 5 9 -2 699.22 624.47 28.61 o 7 9 -2 539.33 432.05 56.12 o 9 9 -2 57.52 51.50 8.33 o 11 9 -2 78.68 83.56 8.55 o -6 10 -2 2965.28 2531.02 91.96 o -4 10 -2 2270.13 1919.96 102.15 o 0 10 -2 4759.66 4367.02 166.82 o 2 10 -2 5409.09 5170.19 187.92 o 4 10 -2 4470.35 3891.55 118.16 o 6 10 -2 814.47 777.42 62.49 o 8 10 -2 2484.89 2325.00 80.54 o 10 10 -2 461.97 436.91 30.21 o -7 11 -2 2857.48 2684.65 77.59 o -5 11 -2 1611.09 1448.06 67.49 o -1 11 -2 4855.37 3809.17 178.19 o 1 11 -2 5351.48 4879.03 219.76 o 3 11 -2 2027.97 1861.13 65.00 o 5 11 -2 3497.22 3060.49 120.52 o 7 11 -2 1830.10 1745.08 45.85 o 9 11 -2 1357.59 1368.29 52.85 o -4 12 -2 1765.79 1653.27 73.95 o 0 12 -2 3103.00 2613.97 132.53 o 2 12 -2 2369.36 2335.73 103.24 o 4 12 -2 1844.91 1740.40 86.14 o 6 12 -2 3106.27 2850.47 92.23 o 8 12 -2 656.24 660.06 35.20 o -3 13 -2 303.11 271.78 28.02 o -1 13 -2 1498.56 1379.03 70.95 o 1 13 -2 423.81 378.12 40.20 o 3 13 -2 1288.05 1238.76 52.35 o 5 13 -2 210.97 210.02 30.56 o 7 13 -2 578.23 616.88 27.79 o 0 14 -2 327.27 322.54 39.57 o 2 14 -2 622.34 721.92 68.49 o 4 14 -2 544.73 590.23 41.02 o 6 14 -2 82.26 79.28 11.96 o 1 15 -2 305.08 358.01 23.65 o 3 15 -2 482.74 480.44 38.84 o 0 16 -2 613.12 791.61 39.57 o 3 1 -1 9558.15 12990.64 240.95 o 5 1 -1 10880.11 12460.72 232.34 o 7 1 -1 1852.27 1952.55 38.71 o 9 1 -1 5838.92 5670.29 90.94 o 11 1 -1 85.92 81.15 7.00 o 13 1 -1 1539.92 1619.27 42.42 o 4 2 -1 7620.55 8965.11 346.19 o 6 2 -1 12980.46 12991.95 183.28 o 8 2 -1 7683.05 7271.73 110.98 o 10 2 -1 1391.47 1291.67 42.29 o 12 2 -1 1539.84 1513.53 34.02 o 14 2 -1 773.10 925.22 40.31 o -3 3 -1 11402.21 14540.30 288.07 o 1 3 -1 5906.03 7559.76 170.64 o 5 3 -1 4505.14 4536.20 135.89 o 7 3 -1 14430.02 12780.58 179.33 o 9 3 -1 1615.93 1395.84 31.16 o 11 3 -1 5813.46 5656.40 96.04 o 13 3 -1 256.35 282.40 17.46 o -4 4 -1 13261.70 15587.42 317.17 o 2 4 -1 11190.62 12911.41 260.23 o 4 4 -1 14903.17 16201.03 320.27 o 6 4 -1 5982.08 5874.49 110.11 o 8 4 -1 2551.11 2365.83 55.83 o 10 4 -1 2674.15 2449.11 65.70 o 12 4 -1 920.80 958.74 26.72 o -5 5 -1 4317.57 4338.37 142.26 o -3 5 -1 7264.27 8999.28 233.67 o -1 5 -1 7979.71 10682.47 275.33 o 1 5 -1 10283.63 12355.84 276.15 o 3 5 -1 15063.50 19523.66 373.48 o 5 5 -1 17613.25 20183.57 371.02 o 7 5 -1 62.88 60.21 11.73 o 9 5 -1 1472.26 1329.04 65.59 o 11 5 -1 52.65 74.32 9.65 o 13 5 -1 823.50 889.79 29.23 o -6 6 -1 397.94 445.61 45.30 o -4 6 -1 2054.55 2046.03 102.06 o -2 6 -1 2565.89 2976.08 138.71 o 2 6 -1 723.26 883.12 69.31 o 4 6 -1 1211.88 1374.80 39.81 o 6 6 -1 279.64 319.32 29.81 o 8 6 -1 1030.18 981.80 57.03 o 10 6 -1 59.11 58.58 12.45 o 12 6 -1 114.37 116.79 11.68 o -7 7 -1 8043.32 7233.49 230.03 o -5 7 -1 4415.23 4199.66 175.91 o -3 7 -1 10105.63 10970.72 268.97 o -1 7 -1 2322.62 2334.64 122.34 o 1 7 -1 21666.25 24378.95 465.62 o 5 7 -1 7118.27 6865.73 132.77 o 7 7 -1 1326.24 1111.28 46.37 o 9 7 -1 3195.85 2947.52 94.44 o 11 7 -1 9.09 11.51 10.72 o 13 7 -1 936.01 1059.15 33.13 o -8 8 -1 2471.31 2402.86 118.70 o -6 8 -1 9378.40 8840.64 279.43 o -4 8 -1 6183.15 5786.43 201.75 o -2 8 -1 5225.82 5885.49 221.03 o 0 8 -1 5209.65 5577.86 191.47 o 2 8 -1 20790.06 19694.84 575.04 o 4 8 -1 5992.16 6037.57 205.93 o 6 8 -1 3094.04 2878.95 101.68 o 8 8 -1 3065.13 2808.14 92.68 o 10 8 -1 1813.61 1755.11 63.85 o 12 8 -1 699.03 763.95 25.48 o -7 9 -1 3960.36 3609.33 167.18 o -5 9 -1 7166.07 6815.81 229.58 o 1 9 -1 3660.67 3685.28 161.36 o 3 9 -1 11914.24 11206.39 327.82 o 5 9 -1 1772.80 1632.49 51.72 o 7 9 -1 6298.82 5690.40 314.04 o 9 9 -1 475.36 479.92 28.63 o 11 9 -1 1993.53 2062.47 75.85 o -8 10 -1 1089.59 1027.38 52.48 o -6 10 -1 880.09 866.02 70.77 o -4 10 -1 2972.93 2818.54 131.80 o -2 10 -1 4242.46 4145.63 175.91 o 0 10 -1 3524.24 3357.29 155.45 o 2 10 -1 1486.13 1540.82 53.63 o 6 10 -1 1869.57 1736.22 65.22 o 8 10 -1 676.04 625.49 33.39 o 10 10 -1 715.46 702.38 27.77 o -9 11 -1 436.57 425.23 46.30 o -7 11 -1 422.32 415.86 57.21 o -5 11 -1 218.16 207.75 30.74 o -3 11 -1 1919.30 1748.95 104.88 o -1 11 -1 1926.25 1849.74 106.42 o 1 11 -1 2248.94 1991.81 108.70 o 3 11 -1 11.02 21.45 11.61 o 5 11 -1 607.28 586.96 27.14 o 7 11 -1 192.86 186.26 16.78 o 9 11 -1 698.60 682.90 26.02 o -8 12 -1 218.36 221.03 27.65 o -6 12 -1 42.14 58.21 15.10 o -4 12 -1 930.95 877.93 70.95 o -2 12 -1 619.11 667.09 67.49 o 0 12 -1 734.83 660.63 66.04 o 2 12 -1 112.33 121.85 20.37 o 4 12 -1 1010.54 956.99 56.67 o 6 12 -1 67.55 68.16 10.80 o 8 12 -1 80.30 74.69 10.13 o -7 13 -1 1544.30 1613.52 58.85 o -3 13 -1 1792.02 1683.28 84.14 o -1 13 -1 1481.00 1430.33 84.41 o 1 13 -1 2558.10 2720.02 115.15 o 3 13 -1 450.77 463.22 27.99 o 5 13 -1 2733.18 2846.28 72.13 o 7 13 -1 81.66 62.58 19.56 o -6 14 -1 1674.27 1625.25 82.59 o -4 14 -1 538.00 509.73 54.76 o -2 14 -1 2035.90 2001.00 83.41 o 0 14 -1 1923.03 1983.32 47.35 o 2 14 -1 1371.03 1523.51 77.82 o 4 14 -1 1040.49 1059.33 45.07 o 6 14 -1 1229.95 1372.44 50.52 o -5 15 -1 1081.94 1201.66 65.22 o -3 15 -1 496.96 445.97 36.75 o -1 15 -1 1408.02 1597.32 38.20 o 1 15 -1 439.39 478.28 34.52 o 3 15 -1 1909.12 2028.24 59.46 o 5 15 -1 148.21 164.80 13.14 o -2 16 -1 140.66 147.56 13.42 o 0 16 -1 315.32 354.78 20.21 o 2 16 -1 230.05 276.07 13.66 o 4 0 0 11116.38 13498.16 280.52 o 8 0 0 23464.28 22286.99 590.60 o 10 0 0 3468.73 3194.76 84.05 o 12 0 0 3079.24 3609.83 63.93 o 14 0 0 686.73 759.32 42.57 o 7 1 0 5901.66 6614.16 111.11 o 9 1 0 5550.34 5434.07 88.11 o 11 1 0 2379.73 2443.61 56.37 o 13 1 0 821.26 861.82 22.52 o -4 2 0 8987.37 12547.94 289.43 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