#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211782.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_2211782_Fobs loop_ _publ_author_name 'Ye, Ling' 'Li, Bao' 'Yang, Guang-Di' 'Wu, Li-Xin' _publ_section_title ; Disodium diaquabis(malonato-\k^2^O,O')cobalt(II) monohydrate ; _journal_coeditor_code CV2155 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m146 _journal_page_last m147 _journal_volume 63 _journal_year 2007 _space_group_IT_number 20 _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_space_group_name_H-M 'C 2 2 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.2503 _cell_length_b 15.9520 _cell_length_c 10.3710 _exptl_crystal_F_000 732.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file cv2155Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l0345-1 in C222(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y, -z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, 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 2 0 0 9730.57 9364.33 178.55 o 4 0 0 13667.56 14734.57 275.28 o 6 0 0 3620.76 3398.27 38.81 o 8 0 0 1790.37 1865.74 96.88 o 5 1 0 5215.35 5067.88 40.56 o 7 1 0 77.43 74.71 4.19 o 9 1 0 597.82 638.80 23.30 o 2 2 0 19.06 15.35 1.93 o 4 2 0 57.34 39.17 4.69 o 6 2 0 37.57 58.28 4.57 o 8 2 0 6.45 10.00 7.12 o 1 3 0 29814.04 38463.92 639.80 o 5 3 0 1937.53 1633.65 17.84 o 7 3 0 219.94 231.52 7.11 o 9 3 0 524.82 618.27 30.88 o 0 4 0 78041.84 95653.47 2997.90 o 4 4 0 2448.94 1850.45 18.38 o 6 4 0 2897.36 2863.46 31.14 o 8 4 0 1533.22 1720.57 31.22 o 1 5 0 50.23 16.06 2.49 o 3 5 0 3900.10 5230.89 66.53 o 5 5 0 546.61 556.85 11.14 o 7 5 0 1165.16 1027.70 15.62 o 9 5 0 429.56 448.82 26.88 o 0 6 0 2246.43 2504.77 38.72 o 2 6 0 10691.01 13023.64 194.88 o 4 6 0 728.13 568.71 9.12 o 6 6 0 103.67 125.06 7.33 o 8 6 0 3.02 8.82 5.42 o 1 7 0 5738.89 4536.08 49.77 o 5 7 0 3511.07 3436.35 44.33 o 7 7 0 756.35 735.63 16.20 o 0 8 0 63323.99 84624.13 2632.29 o 2 8 0 879.02 643.84 8.71 o 4 8 0 3333.49 3230.26 29.27 o 6 8 0 1576.68 1529.44 23.24 o 8 8 0 1350.68 1427.86 26.53 o 1 9 0 811.75 808.75 11.03 o 3 9 0 1995.28 2282.43 34.87 o 5 9 0 1170.45 1164.26 19.18 o 7 9 0 91.65 95.04 7.91 o 2 10 0 2375.66 2067.30 24.75 o 4 10 0 1262.62 1157.34 11.84 o 6 10 0 313.41 331.02 10.29 o 8 10 0 449.43 469.93 13.98 o 1 11 0 3024.55 3088.95 39.07 o 3 11 0 34.68 6.54 5.50 o 5 11 0 344.88 304.03 6.28 o 7 11 0 262.74 314.41 11.52 o 0 12 0 2620.04 2707.45 47.12 o 2 12 0 613.62 733.74 12.74 o 4 12 0 258.80 242.65 5.69 o 6 12 0 628.25 611.13 15.60 o 1 13 0 1200.18 1232.68 18.81 o 3 13 0 3864.99 4027.36 51.68 o 5 13 0 603.64 639.67 8.99 o 7 13 0 1375.16 1261.15 26.93 o 0 14 0 23.15 12.48 7.48 o 2 14 0 1034.79 974.06 18.55 o 4 14 0 266.35 285.01 12.93 o 6 14 0 2.89 10.83 8.40 o 1 15 0 720.94 640.03 14.62 o 3 15 0 97.30 120.80 7.94 o 5 15 0 626.92 619.01 15.33 o 0 16 0 2082.29 1966.32 40.68 o 2 16 0 29.41 41.92 7.90 o 4 16 0 3.29 2.54 5.78 o 1 17 0 103.74 122.94 8.32 o 3 17 0 425.04 463.24 12.43 o 5 17 0 2.14 11.87 14.73 o 0 18 0 2.91 6.53 10.99 o 2 18 0 169.68 211.70 12.05 o 4 18 0 313.95 370.13 13.79 o 1 19 0 394.72 344.58 14.61 o 3 19 0 5.62 -1.88 9.03 o 0 20 0 39.09 10.58 16.08 o 2 20 0 50.15 46.03 13.38 o 2 0 1 2565.73 3232.58 23.72 o 4 0 1 5029.60 6587.94 57.65 o 6 0 1 2515.00 2818.63 24.95 o 8 0 1 885.99 779.90 27.52 o -9 1 1 495.88 514.30 21.33 o -7 1 1 1812.98 1796.01 18.18 o -5 1 1 5120.27 5149.73 45.14 o -3 1 1 5117.26 5041.81 40.95 o -1 1 1 17595.20 19911.01 221.07 o 1 1 1 17637.18 19407.66 236.00 o 3 1 1 5341.54 5268.26 36.80 o 5 1 1 5111.86 5132.10 63.41 o 7 1 1 1793.41 1772.30 18.99 o 9 1 1 462.84 509.99 23.33 o -8 2 1 326.36 364.69 7.23 o -6 2 1 1468.68 1285.16 12.81 o -4 2 1 2980.70 2700.15 23.06 o 0 2 1 6775.35 5683.19 799.59 o 4 2 1 2816.64 2510.92 20.70 o 6 2 1 1498.35 1311.98 13.90 o 8 2 1 369.25 393.67 11.60 o -9 3 1 126.22 134.05 15.33 o -7 3 1 559.56 599.72 9.57 o -5 3 1 2943.71 3194.96 29.82 o -3 3 1 526.91 764.64 8.62 o -1 3 1 3748.86 4772.62 103.42 o 1 3 1 3949.69 4980.75 47.80 o 3 3 1 627.51 875.62 8.30 o 5 3 1 3112.09 3342.50 29.31 o 7 3 1 554.78 590.09 12.46 o 9 3 1 103.25 101.35 16.45 o -8 4 1 387.61 410.52 10.36 o -6 4 1 1278.67 1284.03 16.06 o -4 4 1 813.80 664.74 10.71 o 0 4 1 647.45 654.64 7.54 o 4 4 1 816.00 659.57 7.39 o 6 4 1 1189.24 1166.79 15.92 o 8 4 1 422.48 451.77 16.65 o -9 5 1 616.41 706.76 26.44 o -7 5 1 1236.31 1249.70 16.68 o -5 5 1 4296.76 4048.56 42.96 o -3 5 1 3264.04 2668.53 24.02 o -1 5 1 9745.69 9778.50 137.36 o 1 5 1 9723.44 9599.22 139.96 o 3 5 1 3179.40 2534.99 23.36 o 5 5 1 4276.56 3926.29 47.97 o 7 5 1 1289.01 1294.21 27.04 o 9 5 1 631.16 706.46 23.58 o -8 6 1 29.92 47.91 7.45 o -6 6 1 367.52 323.93 9.20 o -4 6 1 321.83 279.21 8.38 o -2 6 1 3968.39 5704.09 83.87 o 2 6 1 4436.15 6340.64 62.87 o 4 6 1 393.16 351.78 5.17 o 6 6 1 453.02 428.80 10.23 o 8 6 1 12.66 28.03 8.08 o -7 7 1 517.11 511.57 11.61 o -5 7 1 1354.79 1372.42 21.39 o -3 7 1 4106.02 5129.37 52.50 o -1 7 1 8886.11 10655.31 154.92 o 1 7 1 8894.18 10628.58 134.94 o 3 7 1 4061.67 4978.66 44.88 o 5 7 1 1371.80 1440.24 24.06 o 7 7 1 517.98 498.01 13.58 o -8 8 1 1175.41 1107.68 21.33 o -6 8 1 1633.84 1641.84 28.39 o -4 8 1 3123.00 3205.85 29.24 o -2 8 1 3284.72 3267.36 45.37 o 0 8 1 6666.66 6318.66 74.33 o 2 8 1 3492.44 3458.35 35.17 o 4 8 1 3063.57 3122.20 30.00 o 6 8 1 1513.37 1520.45 23.54 o 8 8 1 1261.02 1190.01 31.02 o -7 9 1 327.49 392.39 14.86 o -5 9 1 2595.61 2426.13 33.11 o -3 9 1 2732.05 2640.03 45.30 o -1 9 1 5472.33 5045.80 69.69 o 1 9 1 5631.16 5186.26 60.83 o 3 9 1 2940.44 2843.47 25.83 o 5 9 1 2690.40 2483.22 22.92 o 7 9 1 347.14 402.36 11.40 o -8 10 1 50.27 61.71 11.99 o -6 10 1 264.96 258.36 9.63 o -4 10 1 1974.44 2043.72 22.65 o -2 10 1 269.11 243.38 15.83 o 0 10 1 3026.60 3173.18 37.68 o 2 10 1 299.74 279.87 7.33 o 4 10 1 1850.64 1900.21 21.43 o 6 10 1 276.75 264.31 13.20 o 8 10 1 64.83 80.25 10.80 o -7 11 1 63.90 74.12 8.48 o -5 11 1 601.25 603.18 7.19 o -3 11 1 1114.89 1127.43 17.81 o -1 11 1 190.51 198.94 7.53 o 1 11 1 162.37 176.24 6.64 o 3 11 1 1167.49 1155.88 14.10 o 5 11 1 559.76 558.28 8.33 o 7 11 1 74.91 98.01 10.23 o -6 12 1 675.32 664.90 17.54 o -4 12 1 2101.86 1986.60 23.85 o -2 12 1 2747.16 2888.15 42.13 o 0 12 1 3536.16 3431.88 41.87 o 2 12 1 2985.03 3138.22 42.81 o 4 12 1 2227.68 2111.44 25.83 o 6 12 1 598.80 555.10 14.05 o -7 13 1 89.83 138.01 13.67 o -5 13 1 1082.32 1103.94 14.01 o -3 13 1 945.40 906.63 22.13 o -1 13 1 1672.22 1544.04 24.91 o 1 13 1 1653.32 1517.53 23.78 o 3 13 1 888.35 866.73 12.47 o 5 13 1 1033.74 992.03 15.48 o 7 13 1 112.01 141.69 12.12 o -6 14 1 38.19 36.75 8.71 o -4 14 1 233.61 221.47 10.63 o -2 14 1 851.91 896.67 19.54 o 0 14 1 0.58 1.82 5.40 o 2 14 1 869.95 923.32 15.23 o 4 14 1 221.81 194.45 7.14 o 6 14 1 39.74 38.53 9.62 o -5 15 1 121.49 140.31 11.68 o -3 15 1 1357.13 1334.34 27.34 o -1 15 1 4.91 9.71 8.62 o 1 15 1 8.15 18.76 6.51 o 3 15 1 1482.84 1457.94 40.57 o 5 15 1 91.13 97.25 10.34 o -4 16 1 923.29 946.54 15.15 o -2 16 1 973.28 962.60 20.77 o 0 16 1 1594.08 1534.60 27.51 o 2 16 1 968.85 977.79 17.07 o 4 16 1 909.14 930.47 16.99 o -5 17 1 351.23 370.94 21.08 o -3 17 1 196.09 204.54 13.91 o -1 17 1 292.51 303.73 14.46 o 1 17 1 299.64 309.72 10.64 o 3 17 1 199.85 229.23 11.40 o 5 17 1 331.00 352.98 18.91 o -4 18 1 277.30 236.24 11.18 o -2 18 1 193.08 190.91 13.59 o 0 18 1 5.07 -0.55 7.88 o 2 18 1 195.17 175.13 13.69 o 4 18 1 293.19 230.19 11.30 o -3 19 1 241.52 261.93 15.44 o -1 19 1 127.18 160.66 11.82 o 1 19 1 101.60 132.32 11.20 o 3 19 1 273.36 299.08 16.26 o -2 20 1 521.51 566.38 19.02 o 0 20 1 574.25 616.01 19.05 o 2 20 1 531.36 599.61 29.14 o 2 0 2 39912.73 46899.75 747.24 o 4 0 2 25870.21 30778.13 350.93 o 6 0 2 8273.39 8558.01 76.47 o 8 0 2 2027.45 1967.75 26.88 o -9 1 2 32.27 23.28 11.69 o -7 1 2 429.08 401.70 5.24 o -5 1 2 870.87 1049.70 11.31 o -3 1 2 5089.53 5978.26 53.56 o -1 1 2 2413.36 2607.77 22.53 o 1 1 2 2561.51 2787.38 26.11 o 3 1 2 4738.23 5690.42 47.58 o 5 1 2 1019.10 1183.60 8.95 o 7 1 2 362.20 342.03 6.15 o 9 1 2 20.03 13.96 15.64 o -8 2 2 881.22 774.15 14.83 o -6 2 2 515.47 583.56 7.78 o -4 2 2 1714.12 2163.99 18.66 o -2 2 2 358.30 598.04 13.58 o 0 2 2 66.15 49.04 3.11 o 2 2 2 325.49 562.15 18.50 o 4 2 2 1777.32 2236.69 35.04 o 6 2 2 490.79 559.98 8.67 o 8 2 2 911.70 796.18 14.66 o -9 3 2 282.30 315.78 17.96 o -7 3 2 2584.70 2551.93 31.40 o -5 3 2 4968.82 5076.98 48.11 o -3 3 2 5231.22 5314.91 49.11 o 3 3 2 5641.07 5576.78 150.58 o 5 3 2 4639.20 4723.22 49.80 o 7 3 2 2667.75 2691.24 29.69 o 9 3 2 313.60 357.77 21.08 o -8 4 2 13.77 25.89 6.06 o -6 4 2 412.62 389.22 7.79 o -4 4 2 3778.24 3365.33 30.90 o -2 4 2 10292.20 10477.73 117.76 o 2 4 2 10055.87 10263.74 168.35 o 4 4 2 3772.69 3299.18 33.32 o 6 4 2 331.90 312.86 6.79 o 8 4 2 33.70 49.30 7.72 o -9 5 2 60.20 42.81 22.64 o -7 5 2 385.73 391.46 9.41 o -5 5 2 246.41 296.73 7.34 o -3 5 2 1142.36 1446.25 12.72 o 3 5 2 1067.92 1353.23 13.78 o 5 5 2 281.22 348.26 6.53 o 7 5 2 364.43 367.43 11.74 o 9 5 2 58.62 33.77 12.73 o -8 6 2 1164.83 1098.42 21.20 o -6 6 2 2463.85 2434.24 28.47 o -4 6 2 1103.15 1006.09 12.74 o -2 6 2 352.96 311.80 12.69 o 2 6 2 276.43 248.08 5.08 o 4 6 2 1165.16 1095.26 11.66 o 6 6 2 2392.41 2290.21 47.08 o 8 6 2 1233.29 1198.78 29.44 o -7 7 2 306.94 308.40 9.50 o -5 7 2 2746.93 2691.85 34.68 o -3 7 2 5724.18 5546.41 78.53 o -1 7 2 6012.01 5414.45 69.92 o 1 7 2 5782.74 5057.35 55.87 o 3 7 2 5965.68 5823.77 54.45 o 5 7 2 2429.25 2368.48 25.84 o 7 7 2 366.12 369.48 12.32 o -8 8 2 251.97 266.43 11.11 o -6 8 2 2534.76 2520.71 35.51 o -4 8 2 7980.98 8437.12 95.10 o -2 8 2 11016.07 12000.58 181.57 o 2 8 2 10930.62 11702.54 124.56 o 4 8 2 8040.49 8403.26 93.88 o 6 8 2 2484.21 2504.38 45.20 o 8 8 2 274.34 286.96 16.20 o -7 9 2 215.70 227.56 11.71 o -5 9 2 655.96 701.73 12.77 o -3 9 2 10.53 16.76 3.90 o -1 9 2 453.49 697.50 14.52 o 1 9 2 449.04 694.20 12.40 o 3 9 2 12.44 14.33 2.94 o 5 9 2 646.81 691.78 9.33 o 7 9 2 218.83 230.06 13.17 o -8 10 2 293.50 273.39 12.96 o -6 10 2 494.10 502.01 13.37 o -4 10 2 238.36 181.71 5.39 o -2 10 2 1638.68 1460.59 23.28 o 0 10 2 4395.53 3988.74 55.75 o 2 10 2 1574.45 1385.42 16.06 o 4 10 2 206.80 139.11 4.55 o 6 10 2 434.60 395.14 9.48 o 8 10 2 352.56 344.13 17.98 o -7 11 2 327.49 362.58 12.87 o -5 11 2 1670.21 1557.65 15.07 o -3 11 2 2461.77 2312.57 28.89 o -1 11 2 189.00 139.16 7.40 o 1 11 2 134.36 74.58 6.18 o 3 11 2 2589.78 2461.08 24.89 o 5 11 2 1519.34 1391.76 16.16 o 7 11 2 363.30 404.72 15.04 o -6 12 2 51.40 74.73 10.05 o -4 12 2 511.52 529.11 11.28 o -2 12 2 1721.25 1798.88 29.42 o 0 12 2 246.10 204.32 8.53 o 2 12 2 1707.94 1757.69 22.21 o 4 12 2 536.47 548.79 9.57 o 6 12 2 39.52 61.29 10.67 o -7 13 2 190.47 213.56 17.17 o -5 13 2 821.66 807.53 12.28 o -3 13 2 2072.50 2079.60 36.74 o -1 13 2 4154.87 4408.62 76.71 o 1 13 2 4137.75 4316.72 69.85 o 3 13 2 2039.72 2034.09 22.87 o 5 13 2 809.37 773.07 12.91 o 7 13 2 194.48 211.76 22.89 o -6 14 2 517.74 524.06 14.47 o -4 14 2 259.88 267.77 7.59 o -2 14 2 346.30 307.65 10.68 o 0 14 2 378.30 303.41 10.66 o 2 14 2 362.45 351.77 10.37 o 4 14 2 241.55 224.89 7.34 o 6 14 2 503.19 518.14 21.35 o -5 15 2 386.34 418.45 20.94 o -3 15 2 1801.98 1745.04 29.92 o -1 15 2 1055.11 991.07 21.86 o 1 15 2 1058.47 1017.68 19.48 o 3 15 2 1847.56 1763.45 24.69 o 5 15 2 349.42 340.66 20.12 o -4 16 2 249.96 252.99 9.37 o -2 16 2 82.30 82.86 8.85 o 0 16 2 155.93 161.38 11.42 o 2 16 2 82.34 83.52 7.41 o 4 16 2 250.62 253.45 8.49 o -5 17 2 202.30 242.56 24.96 o -3 17 2 186.70 210.24 11.07 o -1 17 2 209.50 240.01 11.83 o 1 17 2 205.67 229.95 11.46 o 3 17 2 173.46 184.06 7.92 o 5 17 2 210.77 227.61 47.81 o -4 18 2 94.11 138.74 8.86 o -2 18 2 489.87 528.17 22.19 o 0 18 2 452.95 507.23 16.02 o 2 18 2 509.34 556.06 17.48 o 4 18 2 86.64 120.45 10.57 o -3 19 2 168.22 163.03 16.97 o -1 19 2 86.51 58.50 10.34 o 1 19 2 93.97 70.01 9.81 o 3 19 2 179.27 152.07 12.47 o 0 20 2 129.60 163.61 13.00 o 2 0 3 0.93 9.84 1.77 o 4 0 3 728.77 871.37 8.26 o 6 0 3 870.59 923.03 9.47 o 8 0 3 116.39 123.83 6.63 o -9 1 3 683.15 671.16 26.60 o -7 1 3 374.56 370.22 5.52 o -5 1 3 2163.52 2116.35 18.49 o -3 1 3 17394.34 20585.13 226.38 o -1 1 3 12568.53 12582.56 154.42 o 1 1 3 12627.59 12870.85 163.04 o 3 1 3 17182.89 20604.60 267.20 o 5 1 3 2087.82 2031.33 17.03 o 7 1 3 422.39 426.85 9.34 o 9 1 3 715.87 705.95 26.11 o -8 2 3 762.10 749.59 10.06 o -6 2 3 225.85 182.53 4.39 o -4 2 3 1391.67 1091.91 9.69 o -2 2 3 5769.94 4931.00 46.86 o 0 2 3 9171.81 9184.87 112.36 o 2 2 3 5925.35 5097.73 48.17 o 4 2 3 1511.31 1212.96 11.48 o 6 2 3 216.83 179.52 5.85 o 8 2 3 708.92 709.60 15.47 o -9 3 3 611.87 578.22 19.76 o -7 3 3 65.06 71.23 3.86 o -5 3 3 948.11 948.00 10.70 o -3 3 3 5603.08 6161.02 52.94 o 3 3 3 5507.08 6137.35 62.08 o 5 3 3 874.07 888.74 11.88 o 7 3 3 43.44 54.92 5.53 o 9 3 3 628.46 588.06 35.54 o -8 4 3 18.49 12.99 4.49 o -6 4 3 389.48 409.77 6.52 o -4 4 3 750.72 812.43 8.73 o -2 4 3 6011.96 7087.11 79.75 o 0 4 3 604.29 617.04 9.50 o 2 4 3 5827.63 6883.75 109.55 o 4 4 3 682.42 731.98 7.74 o 6 4 3 438.72 451.40 7.10 o 8 4 3 28.78 31.56 7.31 o -7 5 3 901.06 884.95 13.33 o -5 5 3 1331.57 1170.93 30.05 o -3 5 3 9218.18 9251.24 101.36 o -1 5 3 7837.72 7934.88 193.31 o 1 5 3 8098.86 8063.41 93.65 o 3 5 3 9308.75 9254.84 113.09 o 5 5 3 1346.99 1183.81 15.47 o 7 5 3 896.92 910.96 14.63 o -8 6 3 321.41 354.29 11.58 o -6 6 3 39.41 40.48 5.76 o -4 6 3 468.51 503.66 6.64 o -2 6 3 1272.68 1277.39 13.36 o 2 6 3 1078.18 1033.14 11.34 o 6 6 3 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