#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/99/2229929.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_2229929_Fobs loop_ _publ_author_name 'Sy, Adama' 'Barry, Aliou Hamady' 'Gaye, Mohamed' 'Sall, Abdou Salam' 'Driss, Ahmed' _publ_section_title ; Poly[di-\m-aqua-diaqua-di-\m~6~-malonato-cobalt(II)dipotassium(I)] ; _journal_coeditor_code BT5510 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m601 _journal_volume 67 _journal_year 2011 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.653 _cell_angle_gamma 90.000 _cell_length_a 9.4620 _cell_length_b 11.0137 _cell_length_c 7.7396 _exptl_crystal_F_000 417.95 _reflns_d_resolution_high 0.7837 _[local]_cod_data_source_file bt5510Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' as036bis in C 2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.32 _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' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-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 0 603.89 735.60 19.48 o 4 0 0 6794.81 6299.44 155.26 o 6 0 0 626.05 608.08 15.63 o 8 0 0 2179.06 2124.54 54.25 o 10 0 0 3.86 6.73 0.79 o 1 1 0 4136.78 4197.97 40.44 o 3 1 0 370.67 337.32 3.19 o 5 1 0 125.81 148.38 2.94 o 7 1 0 1652.03 1628.34 9.77 o 9 1 0 90.10 89.96 2.26 o 0 2 0 907.86 889.68 4.85 o 2 2 0 384.36 439.89 10.06 o 4 2 0 2282.02 2194.40 79.72 o 6 2 0 13.34 14.96 1.39 o 8 2 0 4.49 14.54 5.76 o 10 2 0 419.55 432.38 12.08 o 1 3 0 7068.45 7163.54 74.28 o 3 3 0 15447.53 15199.71 852.14 o 5 3 0 198.49 211.97 3.31 o 7 3 0 1053.06 1020.61 23.62 o 9 3 0 166.42 156.17 5.49 o 0 4 0 7524.10 7519.07 83.77 o 2 4 0 36.08 58.02 1.42 o 4 4 0 2517.30 2454.31 60.42 o 6 4 0 89.96 93.82 2.56 o 8 4 0 336.11 317.28 11.54 o 10 4 0 149.83 146.95 7.82 o 1 5 0 341.46 320.70 7.44 o 3 5 0 2669.02 2552.74 10.81 o 5 5 0 94.27 82.33 2.38 o 7 5 0 373.93 415.76 5.94 o 9 5 0 1.07 1.74 1.49 o 0 6 0 16934.38 16617.47 161.78 o 2 6 0 16.23 14.63 0.77 o 4 6 0 7398.15 7034.85 190.43 o 6 6 0 1.70 2.11 0.94 o 8 6 0 640.79 652.33 15.01 o 1 7 0 2086.63 2299.20 34.29 o 3 7 0 519.33 568.21 9.27 o 5 7 0 3.18 4.76 0.70 o 7 7 0 1215.79 1195.73 10.76 o 9 7 0 48.91 57.99 3.50 o 0 8 0 4990.05 4859.89 24.71 o 2 8 0 32.90 31.50 1.44 o 4 8 0 18.44 19.08 1.25 o 6 8 0 534.23 532.24 15.29 o 8 8 0 55.71 57.89 2.93 o 1 9 0 1668.21 1613.31 10.67 o 3 9 0 1300.17 1331.07 10.13 o 5 9 0 133.18 142.11 3.67 o 7 9 0 753.82 786.27 9.51 o 0 10 0 1564.92 1635.35 16.19 o 2 10 0 17.14 19.15 1.21 o 4 10 0 2498.75 2559.04 43.99 o 6 10 0 110.75 110.59 3.70 o 1 11 0 60.59 64.36 4.47 o 3 11 0 1145.10 1130.11 10.63 o 5 11 0 21.65 24.91 2.43 o 0 12 0 2068.91 2022.84 20.42 o 2 12 0 43.83 47.17 2.56 o 4 12 0 823.68 808.99 20.75 o 1 13 0 351.96 345.12 6.59 o 3 13 0 478.84 512.64 10.29 o 0 14 0 375.81 362.81 9.76 o -10 0 1 45.80 52.11 2.69 o -8 0 1 1189.14 1239.59 25.06 o -6 0 1 1448.01 1422.09 25.92 o -4 0 1 7680.17 7690.14 84.01 o -2 0 1 17255.44 16925.05 531.34 o 0 0 1 1332.45 1412.28 3.90 o 2 0 1 2142.37 2112.32 53.75 o 4 0 1 89.78 87.26 1.92 o 6 0 1 4545.51 4237.41 92.67 o 8 0 1 24.15 26.36 1.43 o 10 0 1 1.73 -0.45 1.55 o -11 1 1 12.37 17.73 2.32 o -9 1 1 1103.25 1090.45 9.51 o -7 1 1 484.36 480.43 4.18 o -5 1 1 848.72 777.90 7.91 o -3 1 1 8.87 16.84 2.29 o -1 1 1 5182.99 5335.32 120.91 o 1 1 1 7878.50 8892.31 81.70 o 3 1 1 42.10 26.11 0.70 o 5 1 1 6746.12 6095.48 93.79 o 7 1 1 5.07 5.40 0.51 o 9 1 1 499.97 493.45 5.53 o -10 2 1 335.42 347.86 6.25 o -8 2 1 53.50 49.83 2.23 o -6 2 1 1809.70 1828.21 63.68 o -4 2 1 155.19 148.29 3.79 o -2 2 1 3179.72 3006.66 24.21 o 0 2 1 940.29 1023.07 15.41 o 2 2 1 21117.91 21502.17 475.48 o 4 2 1 321.24 346.06 8.73 o 6 2 1 635.70 647.47 34.23 o 8 2 1 160.23 164.86 9.85 o 10 2 1 210.07 235.22 5.52 o -11 3 1 9.82 10.97 1.92 o -9 3 1 1473.41 1449.36 26.63 o -7 3 1 801.25 807.94 21.76 o -5 3 1 6402.86 5957.20 171.26 o -3 3 1 1440.17 1512.84 43.87 o -1 3 1 1881.63 1926.52 19.25 o 1 3 1 816.55 771.94 12.67 o 3 3 1 6792.92 6797.63 187.19 o 5 3 1 160.10 156.61 3.03 o 7 3 1 87.68 83.84 5.31 o 9 3 1 453.89 478.36 7.33 o -10 4 1 403.28 403.88 11.35 o -8 4 1 378.20 384.65 6.86 o -6 4 1 1068.45 1021.90 18.80 o -4 4 1 86.57 97.19 2.10 o -2 4 1 4927.22 4572.34 25.63 o 0 4 1 79.09 92.13 1.87 o 2 4 1 13710.95 14434.71 98.67 o 4 4 1 111.01 105.42 2.40 o 6 4 1 1516.19 1475.32 12.49 o 8 4 1 240.79 224.48 4.79 o -9 5 1 544.58 568.59 7.80 o -7 5 1 48.15 58.58 3.98 o -5 5 1 790.17 779.67 20.15 o -3 5 1 976.03 1031.89 6.60 o -1 5 1 21.88 57.52 1.48 o 1 5 1 7518.53 7336.72 96.83 o 3 5 1 202.97 176.79 3.00 o 5 5 1 2763.50 2786.16 23.66 o 7 5 1 89.26 85.21 4.57 o 9 5 1 862.33 839.14 24.04 o -10 6 1 160.03 170.50 4.74 o -8 6 1 31.38 37.48 1.87 o -6 6 1 966.32 951.20 20.91 o -4 6 1 82.29 98.94 2.42 o -2 6 1 2431.75 2383.93 26.05 o 0 6 1 245.83 271.82 5.14 o 2 6 1 5787.43 5485.45 91.69 o 4 6 1 117.52 123.38 3.76 o 6 6 1 569.54 614.99 7.20 o 8 6 1 33.70 32.05 1.87 o -9 7 1 997.46 985.92 27.56 o -7 7 1 157.71 157.33 7.61 o -5 7 1 979.98 990.79 8.40 o -3 7 1 3.52 3.77 0.33 o -1 7 1 4785.85 5075.77 87.50 o 1 7 1 1187.82 1239.79 9.29 o 3 7 1 416.55 434.18 5.28 o 5 7 1 2841.32 2836.49 48.34 o 7 7 1 66.82 61.21 2.81 o -8 8 1 644.98 649.08 13.05 o -6 8 1 531.96 546.97 7.09 o -4 8 1 835.65 828.08 7.69 o -2 8 1 3841.11 3892.57 48.74 o 0 8 1 347.94 366.74 5.75 o 2 8 1 729.68 737.52 7.01 o 4 8 1 81.14 76.91 2.64 o 6 8 1 1740.06 1688.10 45.76 o 8 8 1 2.20 4.43 1.53 o -7 9 1 3.90 5.59 2.19 o -5 9 1 795.43 775.55 8.35 o -3 9 1 123.26 121.37 3.18 o -1 9 1 1470.68 1356.43 50.36 o 1 9 1 230.14 250.87 8.40 o 3 9 1 401.77 380.65 5.58 o 5 9 1 703.17 707.42 8.34 o 7 9 1 13.18 15.18 0.99 o -8 10 1 25.92 26.03 1.51 o -6 10 1 622.57 638.08 13.19 o -4 10 1 383.10 397.24 6.01 o -2 10 1 956.54 960.28 8.92 o 0 10 1 18.99 27.53 1.40 o 2 10 1 4811.81 4713.30 20.58 o 4 10 1 164.33 161.18 4.10 o 6 10 1 287.06 288.03 5.93 o -7 11 1 0.69 0.23 1.56 o -5 11 1 380.68 397.88 6.73 o -3 11 1 303.58 291.13 5.45 o -1 11 1 48.50 42.66 3.36 o 1 11 1 1464.71 1465.05 11.82 o 3 11 1 141.70 150.75 15.15 o 5 11 1 511.58 508.83 7.88 o -6 12 1 177.55 179.76 8.52 o -4 12 1 17.67 21.58 3.74 o -2 12 1 677.40 685.72 11.88 o 0 12 1 4.44 7.98 2.64 o 2 12 1 994.62 968.65 11.48 o 4 12 1 8.23 8.59 0.78 o -3 13 1 6.83 4.85 1.92 o -1 13 1 808.78 791.90 17.43 o 1 13 1 320.76 316.31 6.19 o 3 13 1 461.79 465.96 7.81 o -10 0 2 1096.08 1070.21 10.45 o -8 0 2 2002.04 1915.40 64.14 o -6 0 2 800.30 821.76 22.57 o -4 0 2 2391.89 2284.53 34.86 o -2 0 2 20890.84 22829.74 695.69 o 0 0 2 2321.46 2236.91 23.82 o 2 0 2 83.96 122.91 2.04 o 4 0 2 9071.19 8244.59 277.48 o 6 0 2 2302.70 2180.52 44.16 o 8 0 2 25.27 26.87 1.64 o -11 1 2 210.96 215.08 5.35 o -9 1 2 75.02 67.65 1.89 o -7 1 2 2634.89 2478.43 32.39 o -5 1 2 188.76 223.28 3.68 o -3 1 2 3364.44 3232.02 42.29 o -1 1 2 9.78 14.34 0.66 o 1 1 2 778.93 909.34 10.90 o 3 1 2 2092.11 1966.91 33.40 o 5 1 2 367.56 376.98 3.44 o 7 1 2 698.60 673.41 12.84 o 9 1 2 8.34 9.72 0.52 o -10 2 2 20.95 27.35 1.59 o -8 2 2 699.45 699.53 30.99 o -6 2 2 235.92 264.75 3.74 o -4 2 2 6969.17 6509.91 120.60 o -2 2 2 13912.26 14371.62 118.90 o 0 2 2 8291.70 9064.72 527.28 o 2 2 2 750.51 827.79 5.44 o 4 2 2 3220.87 3175.46 142.67 o 6 2 2 80.91 71.79 2.53 o 8 2 2 987.11 997.50 33.43 o -11 3 2 788.75 789.28 10.01 o -9 3 2 2.83 4.41 1.13 o -7 3 2 3837.71 3634.22 88.88 o -5 3 2 2041.88 2080.24 46.26 o -3 3 2 5020.88 4555.91 55.44 o -1 3 2 228.05 205.65 2.38 o 1 3 2 7909.48 8124.61 650.48 o 3 3 2 4235.05 4338.41 54.11 o 5 3 2 248.54 230.84 6.45 o 7 3 2 2698.59 2597.27 68.31 o 9 3 2 101.99 117.88 4.02 o -10 4 2 281.36 270.30 5.71 o -8 4 2 449.03 436.98 6.04 o -6 4 2 242.76 216.34 9.34 o -4 4 2 4203.46 3915.60 13.35 o -2 4 2 1927.55 2104.79 33.32 o 0 4 2 4526.03 4573.70 29.65 o 2 4 2 215.59 227.51 3.17 o 4 4 2 1807.36 1790.83 48.40 o 6 4 2 126.58 115.79 4.22 o 8 4 2 479.48 464.65 7.33 o -9 5 2 2.20 2.98 0.71 o -7 5 2 1513.49 1525.39 10.78 o -5 5 2 119.77 132.91 13.72 o -3 5 2 474.13 479.75 4.57 o -1 5 2 145.11 164.71 2.56 o 1 5 2 254.90 255.47 3.38 o 3 5 2 1107.00 1148.42 8.09 o 5 5 2 7.45 4.33 1.17 o 7 5 2 1066.08 1065.11 29.25 o -10 6 2 334.77 356.27 8.44 o -8 6 2 456.50 461.98 16.49 o -6 6 2 1847.66 1837.64 14.55 o -4 6 2 2122.24 2027.50 10.69 o -2 6 2 329.09 298.82 6.79 o 0 6 2 2892.64 2815.09 35.56 o 2 6 2 1203.91 1218.77 8.33 o 4 6 2 1952.00 1962.47 21.95 o 6 6 2 575.60 570.69 13.81 o 8 6 2 455.03 469.01 16.16 o -9 7 2 98.56 85.15 4.00 o -7 7 2 1418.52 1366.06 11.00 o -5 7 2 40.46 46.88 6.16 o -3 7 2 2054.07 2072.44 15.53 o -1 7 2 399.98 463.86 5.45 o 1 7 2 6.96 8.46 2.47 o 3 7 2 978.49 974.12 8.30 o 5 7 2 470.03 441.42 11.27 o 7 7 2 391.93 413.41 14.87 o -8 8 2 1308.47 1288.78 20.03 o -6 8 2 309.99 307.59 5.21 o -4 8 2 1519.64 1487.80 11.43 o -2 8 2 15.14 15.62 2.99 o 0 8 2 1965.12 1955.69 11.28 o 2 8 2 2307.70 2303.37 13.05 o 4 8 2 3846.63 3670.63 102.58 o 6 8 2 2.08 3.65 1.36 o -9 9 2 45.30 55.14 2.77 o -7 9 2 1618.58 1603.10 23.51 o -5 9 2 44.20 44.25 4.51 o -3 9 2 1686.98 1626.77 11.24 o -1 9 2 405.64 391.44 5.37 o 1 9 2 365.94 369.88 6.69 o 3 9 2 1327.03 1325.93 28.34 o 5 9 2 290.21 298.74 5.66 o 7 9 2 717.97 720.22 9.87 o -8 10 2 50.76 52.77 2.63 o -6 10 2 726.11 725.37 9.12 o -4 10 2 894.88 912.36 9.19 o -2 10 2 222.57 199.60 4.27 o 0 10 2 1203.99 1222.78 10.21 o 2 10 2 334.60 368.68 5.85 o 4 10 2 298.41 295.80 5.70 o 6 10 2 58.69 56.60 3.00 o -7 11 2 414.48 412.73 7.38 o -5 11 2 189.92 180.99 5.64 o -3 11 2 117.81 125.52 3.59 o -1 11 2 12.72 11.72 0.77 o 1 11 2 339.71 318.05 5.70 o 3 11 2 279.99 286.23 5.64 o 5 11 2 23.76 40.84 4.01 o -6 12 2 142.74 158.88 5.62 o -4 12 2 721.34 725.51 9.21 o -2 12 2 14.95 12.85 0.71 o 0 12 2 801.21 786.56 11.04 o 2 12 2 24.68 20.65 1.12 o 4 12 2 574.58 562.90 32.32 o -3 13 2 413.04 413.59 7.21 o -1 13 2 67.42 63.22 3.59 o 1 13 2 152.14 166.06 4.65 o -10 0 3 334.11 320.22 10.37 o -8 0 3 205.17 208.59 4.98 o -6 0 3 22.13 29.51 2.09 o -4 0 3 2426.90 2662.17 15.40 o -2 0 3 13761.68 15406.14 454.49 o 0 0 3 6488.18 6799.93 148.65 o 2 0 3 2517.29 2637.35 45.79 o 4 0 3 836.70 843.84 35.44 o 6 0 3 282.41 302.06 5.08 o 8 0 3 6.17 4.53 1.63 o -11 1 3 6.55 7.87 0.80 o -9 1 3 1657.22 1618.50 15.74 o -7 1 3 66.18 82.22 1.66 o -5 1 3 6514.90 6202.34 63.33 o -3 1 3 2083.93 1999.39 7.23 o -1 1 3 4390.49 4395.51 22.58 o 1 1 3 29.12 44.18 0.98 o 3 1 3 1170.52 1174.90 23.59 o 5 1 3 1003.03 982.31 17.14 o 7 1 3 6.78 7.75 0.71 o -10 2 3 3.63 4.29 0.70 o -8 2 3 295.51 292.49 15.91 o -6 2 3 4381.04 4282.92 79.34 o -4 2 3 35.34 37.93 1.32 o -2 2 3 7088.47 6922.07 104.03 o 0 2 3 12.56 20.37 2.86 o 2 2 3 3745.01 3761.22 249.53 o 4 2 3 432.84 444.64 21.50 o 6 2 3 1374.35 1371.91 73.45 o 8 2 3 221.75 206.31 9.83 o -11 3 3 2.37 4.44 0.86 o -9 3 3 106.25 105.69 5.79 o -7 3 3 454.29 459.81 5.59 o -5 3 3 2194.93 2216.00 10.46 o -3 3 3 356.87 407.61 28.20 o -1 3 3 366.70 343.20 3.50 o 1 3 3 4217.14 4440.91 195.39 o 3 3 3 941.90 969.41 35.92 o 5 3 3 1889.15 1827.90 75.15 o 7 3 3 13.99 21.52 1.70 o -10 4 3 118.58 115.69 4.07 o -8 4 3 130.53 119.79 3.24 o -6 4 3 3061.44 2882.09 13.37 o -4 4 3 448.39 440.54 9.51 o -2 4 3 6233.03 5911.51 206.42 o 0 4 3 15.55 21.79 1.14 o 2 4 3 2515.71 2490.65 83.91 o 4 4 3 4.45 5.65 1.33 o 6 4 3 1413.51 1356.31 70.44 o 8 4 3 95.90 86.57 3.59 o -11 5 3 24.79 22.28 1.28 o -9 5 3 816.26 830.93 29.29 o -7 5 3 10.39 11.06 2.05 o -5 5 3 5862.45 5647.09 18.74 o -3 5 3 106.34 131.25 16.89 o -1 5 3 4565.45 4568.60 144.09 o 1 5 3 75.57 74.68 4.93 o 3 5 3 190.30 227.61 10.56 o 5 5 3 305.65 313.90 5.35 o 7 5 3 193.20 182.64 4.63 o -10 6 3 1.08 2.32 1.52 o -8 6 3 224.01 233.54 10.13 o -6 6 3 1243.12 1225.79 12.52 o -4 6 3 102.61 91.40 2.43 o -2 6 3 2476.23 2384.80 38.87 o 0 6 3 13.77 24.37 1.33 o 2 6 3 1700.51 1771.30 27.23 o 4 6 3 72.10 72.32 4.94 o 6 6 3 583.25 596.54 7.94 o -9 7 3 781.04 796.60 14.76 o -7 7 3 5.78 4.79 0.70 o -5 7 3 1974.90 1955.03 17.45 o -3 7 3 1818.55 1844.99 22.03 o -1 7 3 890.94 863.06 11.95 o 1 7 3 266.08 284.35 13.27 o 3 7 3 483.21 484.57 17.43 o 5 7 3 1073.81 1052.20 33.20 o 7 7 3 1.90 3.18 2.44 o -8 8 3 78.86 84.36 3.29 o -6 8 3 202.43 208.69 9.99 o -4 8 3 519.56 558.11 6.47 o -2 8 3 4369.68 4266.75 75.07 o 0 8 3 1231.92 1218.32 33.09 o 2 8 3 1367.12 1374.15 56.46 o 4 8 3 150.70 147.27 3.97 o 6 8 3 209.14 209.48 9.79 o -9 9 3 282.07 297.16 6.26 o -7 9 3 15.27 20.24 1.24 o -5 9 3 743.05 748.26 8.26 o -3 9 3 508.64 476.88 7.72 o -1 9 3 221.82 212.33 4.18 o 1 9 3 306.89 311.92 7.26 o 3 9 3 3.30 3.05 2.82 o 5 9 3 609.54 604.98 37.21 o -8 10 3 155.84 158.67 6.48 o -6 10 3 1576.56 1557.07 12.97 o -4 10 3 30.00 34.66 4.72 o -2 10 3 1123.47 1106.37 21.14 o 0 10 3 376.63 384.74 7.51 o 2 10 3 1096.15 1090.80 29.75 o 4 10 3 33.33 35.51 1.83 o -7 11 3 3.82 5.09 1.62 o -5 11 3 1628.49 1617.43 13.44 o -3 11 3 114.17 110.68 3.44 o -1 11 3 1086.26 1051.00 10.31 o 1 11 3 111.57 114.59 4.63 o 3 11 3 10.22 7.73 0.67 o -6 12 3 263.72 268.97 6.07 o -4 12 3 82.96 84.86 3.42 o -2 12 3 709.91 720.78 23.97 o 0 12 3 15.98 18.71 1.55 o 2 12 3 375.31 362.11 11.16 o -3 13 3 343.69 338.97 6.63 o -1 13 3 244.42 237.06 5.67 o -12 0 4 223.90 211.68 8.02 o -10 0 4 423.96 435.49 6.62 o -8 0 4 191.47 193.26 3.82 o -6 0 4 97.01 81.13 2.23 o -4 0 4 20541.53 23165.20 669.70 o -2 0 4 138.46 154.20 2.48 o 0 0 4 8291.99 8345.44 39.46 o 2 0 4 338.89 343.18 4.54 o 4 0 4 4924.87 4973.22 163.68 o 6 0 4 306.17 313.98 6.17 o -11 1 4 480.73 498.48 5.44 o -9 1 4 42.88 43.89 1.56 o -7 1 4 641.80 602.93 4.41 o -5 1 4 3.39 7.21 0.29 o -3 1 4 5483.97 5308.00 24.90 o -1 1 4 42.18 29.97 0.87 o 1 1 4 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