#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206035.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_2206035_Fobs loop_ _publ_author_name 'Zhang, Xue-Li' 'Ng, Seik Weng' _publ_section_title ; Hexaaquacobalt(II) bis(6-hydroxypyridine-3-carboxylate) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1140 _journal_page_last m1141 _journal_volume 61 _journal_year 2005 _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 91.448 _cell_angle_gamma 90.000 _cell_length_a 11.6086 _cell_length_b 9.7544 _cell_length_c 7.6157 _exptl_crystal_F_000 458.00 _reflns_d_resolution_high 0.7712 _[local]_cod_data_source_file ob6516Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.08 _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 1825.25 1903.95 41.54 o 4 0 0 59.62 82.84 4.00 o 6 0 0 12610.60 13911.92 298.56 o 8 0 0 1928.08 1956.01 57.05 o 10 0 0 613.05 597.84 69.29 o 12 0 0 428.45 368.82 16.71 o 14 0 0 237.19 216.83 11.08 o 1 1 0 297.80 369.73 5.60 o 3 1 0 5726.15 6552.38 100.74 o 5 1 0 623.93 676.20 10.74 o 7 1 0 2005.57 1946.87 31.84 o 9 1 0 1149.22 1156.46 20.59 o 11 1 0 480.92 403.58 9.75 o 13 1 0 97.58 84.49 5.10 o 15 1 0 227.04 194.14 17.53 o 0 2 0 18908.95 18642.23 413.40 o 2 2 0 3472.65 3669.54 51.44 o 4 2 0 5683.68 6219.89 86.66 o 6 2 0 3414.72 3514.98 45.65 o 8 2 0 852.50 829.48 26.50 o 10 2 0 1449.59 1584.03 27.62 o 12 2 0 732.84 726.43 15.22 o 14 2 0 285.89 288.35 11.01 o 1 3 0 2630.86 2521.63 40.44 o 3 3 0 4054.45 3593.12 50.63 o 5 3 0 4727.92 4724.11 66.65 o 7 3 0 623.00 597.41 9.49 o 9 3 0 39.25 114.45 4.78 o 11 3 0 658.27 696.13 14.55 o 13 3 0 448.28 427.57 11.12 o 0 4 0 1117.61 1207.24 29.33 o 2 4 0 6465.94 6645.72 104.80 o 4 4 0 7892.40 8554.34 134.67 o 6 4 0 144.35 140.66 4.13 o 8 4 0 1724.68 1689.06 32.77 o 10 4 0 1499.66 1521.05 26.91 o 12 4 0 345.26 317.86 9.06 o 14 4 0 357.37 381.89 13.01 o 1 5 0 2345.88 2095.29 40.96 o 3 5 0 603.65 665.84 12.77 o 5 5 0 1406.06 1291.07 36.83 o 7 5 0 236.48 254.01 6.96 o 9 5 0 50.45 104.30 4.93 o 11 5 0 514.53 523.33 12.13 o 13 5 0 226.98 238.74 12.79 o 0 6 0 1887.62 1527.22 37.71 o 2 6 0 3378.82 3223.38 52.55 o 4 6 0 372.51 368.66 8.52 o 6 6 0 495.99 422.03 12.34 o 8 6 0 2790.79 3034.16 58.31 o 10 6 0 250.94 259.58 14.48 o 12 6 0 4.60 21.22 7.07 o 1 7 0 502.79 454.67 11.99 o 3 7 0 475.98 404.98 17.19 o 5 7 0 156.73 172.65 7.38 o 7 7 0 142.51 174.80 7.44 o 9 7 0 636.25 577.39 27.03 o 11 7 0 117.79 120.28 14.52 o 0 8 0 1962.76 2104.32 76.27 o 2 8 0 987.37 933.30 21.45 o 4 8 0 79.61 79.50 5.44 o 6 8 0 816.22 786.92 19.11 o 8 8 0 617.62 540.36 18.18 o 10 8 0 74.56 116.97 15.37 o 1 9 0 33.89 36.30 12.66 o 3 9 0 626.73 581.93 15.59 o 5 9 0 303.49 299.95 10.25 o 7 9 0 62.53 82.46 6.29 o 9 9 0 200.39 191.33 17.53 o 0 10 0 207.98 217.80 15.63 o 2 10 0 288.24 259.29 9.55 o 4 10 0 224.98 228.09 9.18 o 6 10 0 264.09 264.20 10.43 o 8 10 0 19.98 31.50 11.76 o 1 11 0 41.72 59.22 10.45 o 3 11 0 296.06 249.53 10.22 o 5 11 0 287.38 321.70 15.17 o 7 11 0 27.62 35.47 10.65 o 0 12 0 205.53 206.50 19.70 o 2 12 0 128.69 135.62 16.43 o 4 12 0 30.70 36.20 8.04 o -14 0 1 292.33 268.84 12.16 o -12 0 1 58.62 45.72 5.54 o -10 0 1 840.99 731.85 20.53 o -8 0 1 2361.45 2321.90 53.44 o -6 0 1 3440.70 3528.47 78.17 o -4 0 1 463.62 455.37 11.88 o -2 0 1 3251.64 3262.38 101.29 o 2 0 1 3493.60 3803.19 114.75 o 4 0 1 4104.65 4766.42 103.38 o 6 0 1 13.11 2.98 3.06 o 8 0 1 3898.43 3918.94 87.48 o 10 0 1 118.09 94.28 6.46 o 12 0 1 106.33 97.70 7.32 o 14 0 1 164.03 163.69 15.47 o -13 1 1 417.04 395.95 10.42 o -11 1 1 75.92 75.23 4.49 o -9 1 1 2489.60 2485.17 40.76 o -7 1 1 1189.31 1199.79 20.69 o -5 1 1 34.70 54.37 2.59 o -3 1 1 2300.14 2321.05 41.90 o -1 1 1 3853.10 3981.25 84.54 o 1 1 1 3728.11 3979.43 71.38 o 3 1 1 1372.10 1463.23 23.50 o 5 1 1 1943.01 2005.01 28.88 o 7 1 1 851.41 837.33 15.19 o 9 1 1 1304.30 1238.15 21.95 o 11 1 1 2.27 26.72 3.62 o 13 1 1 113.10 133.43 9.30 o -14 2 1 366.50 347.61 11.28 o -12 2 1 364.60 348.72 13.71 o -10 2 1 239.77 280.19 9.46 o -8 2 1 643.11 591.26 11.84 o -6 2 1 2345.70 2394.68 34.45 o -4 2 1 1658.15 1945.85 31.56 o -2 2 1 1953.65 1840.67 29.61 o 0 2 1 71.98 150.86 3.86 o 2 2 1 4919.12 5127.78 79.12 o 4 2 1 1058.28 923.23 15.72 o 6 2 1 154.57 218.47 4.96 o 8 2 1 1133.35 1054.55 19.15 o 10 2 1 300.78 343.08 8.54 o 12 2 1 263.05 240.62 8.89 o 14 2 1 114.84 115.86 7.82 o -13 3 1 349.40 345.57 9.91 o -11 3 1 1138.13 1161.45 21.78 o -9 3 1 787.10 726.81 14.36 o -7 3 1 23.77 28.38 2.17 o -5 3 1 4845.76 4907.11 77.95 o -3 3 1 8271.86 8964.00 140.37 o -1 3 1 9.94 42.16 2.45 o 1 3 1 48.74 430.73 8.15 o 3 3 1 1111.94 1213.32 18.07 o 5 3 1 2454.54 2470.48 35.79 o 7 3 1 76.30 62.03 2.74 o 9 3 1 2.47 50.83 3.59 o 11 3 1 556.73 568.07 14.79 o 13 3 1 594.39 566.74 15.50 o -14 4 1 241.48 237.02 13.39 o -12 4 1 413.42 371.94 15.99 o -10 4 1 129.98 209.45 8.03 o -8 4 1 417.78 394.15 10.58 o -6 4 1 712.65 653.75 21.01 o -4 4 1 568.89 723.00 13.37 o -2 4 1 1568.94 1718.56 28.31 o 0 4 1 70.27 37.37 2.10 o 2 4 1 2222.41 2344.74 38.26 o 4 4 1 6077.07 6578.81 92.22 o 6 4 1 298.83 215.18 5.27 o 8 4 1 63.16 165.18 4.94 o 10 4 1 757.14 767.48 18.01 o 12 4 1 280.38 261.06 11.78 o 14 4 1 22.94 16.46 6.83 o -13 5 1 167.33 180.89 9.89 o -11 5 1 761.16 720.35 18.03 o -9 5 1 171.85 156.41 10.90 o -7 5 1 332.32 297.01 8.70 o -5 5 1 2541.66 2510.39 41.54 o -3 5 1 1056.04 943.63 16.92 o -1 5 1 1111.67 1023.40 17.95 o 1 5 1 1391.30 1386.44 23.73 o 3 5 1 2.70 109.25 7.70 o 5 5 1 498.98 530.84 13.11 o 7 5 1 1212.58 1140.20 23.48 o 9 5 1 119.51 181.42 9.22 o 11 5 1 222.31 217.41 15.95 o 13 5 1 255.79 318.43 14.73 o -12 6 1 75.13 65.65 7.01 o -10 6 1 530.19 528.81 14.51 o -8 6 1 1041.79 998.83 26.90 o -6 6 1 495.47 512.74 11.16 o -4 6 1 104.52 65.13 3.61 o -2 6 1 498.43 403.00 10.89 o 0 6 1 2175.14 2147.39 35.78 o 2 6 1 361.67 331.03 7.84 o 4 6 1 434.91 393.55 11.98 o 6 6 1 371.70 375.35 12.04 o 8 6 1 102.87 145.12 8.22 o 10 6 1 483.59 436.56 15.76 o 12 6 1 113.08 119.95 11.63 o -11 7 1 113.03 108.36 12.71 o -9 7 1 81.80 74.76 10.40 o -7 7 1 795.67 699.26 20.64 o -5 7 1 92.07 101.03 5.47 o -3 7 1 94.48 90.37 5.71 o -1 7 1 2643.09 2422.43 48.04 o 1 7 1 673.14 693.31 16.51 o 3 7 1 102.55 86.64 5.21 o 5 7 1 423.75 393.86 10.99 o 7 7 1 1007.80 1024.24 19.91 o 9 7 1 450.69 451.66 34.57 o 11 7 1 51.21 29.30 7.08 o -10 8 1 148.61 171.66 26.38 o -8 8 1 223.29 242.17 16.68 o -6 8 1 852.77 725.26 17.95 o -4 8 1 478.80 496.14 13.50 o -2 8 1 56.86 184.47 7.26 o 0 8 1 1930.39 1699.23 44.52 o 2 8 1 436.31 420.22 12.03 o 4 8 1 16.59 42.09 7.64 o 6 8 1 462.58 420.14 12.52 o 8 8 1 229.15 235.04 11.19 o 10 8 1 111.93 141.99 15.37 o -9 9 1 138.34 141.03 15.83 o -7 9 1 238.15 191.43 13.39 o -5 9 1 57.41 58.82 5.45 o -3 9 1 611.71 577.08 15.41 o -1 9 1 580.52 562.37 15.02 o 1 9 1 24.09 76.77 12.31 o 3 9 1 796.96 799.38 19.71 o 5 9 1 637.13 587.37 15.98 o 7 9 1 31.66 49.49 5.53 o 9 9 1 34.21 49.79 12.06 o -8 10 1 9.06 11.56 10.55 o -6 10 1 242.97 242.80 9.80 o -4 10 1 542.38 508.05 26.70 o -2 10 1 4.54 31.60 5.01 o 0 10 1 285.11 293.24 13.05 o 2 10 1 343.93 365.56 37.36 o 4 10 1 150.45 179.38 8.47 o 6 10 1 184.92 193.63 9.26 o 8 10 1 156.30 183.14 11.74 o -7 11 1 33.27 67.02 11.35 o -5 11 1 150.46 173.20 16.46 o -3 11 1 314.28 320.54 20.33 o -1 11 1 57.50 62.43 10.85 o 1 11 1 22.75 35.00 8.64 o 3 11 1 243.25 252.40 25.88 o 5 11 1 122.93 152.84 9.44 o 7 11 1 56.37 76.64 10.63 o -4 12 1 65.77 74.66 7.76 o -2 12 1 256.68 267.00 14.87 o 0 12 1 33.31 35.50 8.22 o 2 12 1 72.34 92.79 16.73 o -14 0 2 44.61 50.64 10.25 o -12 0 2 70.87 62.58 6.37 o -10 0 2 115.63 85.89 11.83 o -8 0 2 257.77 212.24 15.32 o -6 0 2 350.37 276.89 13.67 o -4 0 2 163.54 185.85 9.50 o -2 0 2 12174.36 14127.66 433.14 o 2 0 2 3262.98 3850.97 116.66 o 4 0 2 3247.76 4059.18 124.15 o 6 0 2 748.90 715.66 26.78 o 8 0 2 2698.44 2793.65 63.59 o 10 0 2 272.34 253.79 10.23 o 12 0 2 4.55 20.25 7.59 o 14 0 2 213.92 209.71 16.63 o -13 1 2 128.23 117.88 7.33 o -11 1 2 430.37 439.93 10.46 o -9 1 2 249.95 261.50 7.06 o -7 1 2 2894.36 2750.85 51.16 o -5 1 2 51.00 47.02 3.05 o -3 1 2 307.40 299.62 6.72 o -1 1 2 34625.21 34985.50 875.71 o 1 1 2 304.60 304.15 10.28 o 3 1 2 247.89 267.79 9.71 o 5 1 2 2989.10 3012.45 54.45 o 7 1 2 486.30 436.00 23.19 o 9 1 2 355.57 351.58 10.10 o 11 1 2 699.74 741.11 17.70 o 13 1 2 72.66 74.04 16.08 o -14 2 2 64.40 62.53 7.00 o -12 2 2 155.77 179.14 7.93 o -10 2 2 47.11 134.82 6.33 o -8 2 2 104.85 106.11 5.93 o -6 2 2 254.57 185.11 6.77 o -4 2 2 1624.40 1357.51 26.28 o -2 2 2 197.12 249.43 6.11 o 0 2 2 104.63 525.62 13.37 o 2 2 2 310.71 212.03 4.69 o 4 2 2 902.65 897.72 15.57 o 6 2 2 591.39 648.83 12.42 o 8 2 2 23.32 324.03 9.52 o 10 2 2 285.76 338.19 10.17 o 12 2 2 302.85 293.42 12.38 o 14 2 2 60.70 68.89 8.31 o -13 3 2 214.67 216.51 9.51 o -11 3 2 855.08 840.10 19.81 o -9 3 2 228.62 189.02 16.66 o -7 3 2 32.70 105.65 6.35 o -5 3 2 2083.02 2055.36 33.76 o -3 3 2 1563.54 1465.41 28.65 o -1 3 2 409.97 561.45 14.99 o 1 3 2 458.78 888.88 22.72 o 3 3 2 3909.41 3869.72 60.60 o 5 3 2 566.74 528.79 10.35 o 7 3 2 1269.35 1263.22 22.25 o 9 3 2 798.64 853.86 19.11 o 11 3 2 402.66 437.58 12.53 o 13 3 2 547.82 473.93 17.53 o -14 4 2 101.41 72.95 13.57 o -12 4 2 252.83 245.14 9.70 o -10 4 2 9.07 10.81 4.08 o -8 4 2 104.08 113.80 9.83 o -6 4 2 313.52 264.01 6.53 o -4 4 2 584.46 634.01 12.78 o -2 4 2 2064.93 1914.64 37.24 o 0 4 2 4.00 35.40 3.10 o 2 4 2 67.81 143.16 4.32 o 4 4 2 3366.85 3159.26 45.45 o 6 4 2 107.42 95.39 3.80 o 8 4 2 719.76 828.15 20.39 o 10 4 2 410.60 446.31 12.68 o 12 4 2 521.43 541.51 19.83 o -13 5 2 23.79 31.75 10.73 o -11 5 2 267.41 228.59 9.40 o -9 5 2 1365.48 1378.97 28.96 o -7 5 2 55.14 34.97 8.87 o -5 5 2 526.62 478.00 10.03 o -3 5 2 2481.25 2384.32 46.49 o -1 5 2 43.16 74.38 3.39 o 1 5 2 1565.49 1680.06 28.27 o 3 5 2 1630.72 1635.74 28.09 o 5 5 2 78.13 58.47 3.53 o 7 5 2 2337.62 2549.64 43.14 o 9 5 2 686.54 674.46 16.40 o 11 5 2 25.02 13.50 8.69 o 13 5 2 417.35 405.14 16.93 o -12 6 2 116.46 85.85 7.85 o -10 6 2 41.27 71.13 6.10 o -8 6 2 144.55 165.79 10.27 o -6 6 2 239.61 242.76 8.13 o -4 6 2 4.84 71.72 5.49 o -2 6 2 386.86 388.40 10.67 o 0 6 2 597.39 477.69 9.98 o 2 6 2 368.45 318.76 7.71 o 4 6 2 159.87 214.16 6.64 o 6 6 2 9.68 23.63 3.39 o 8 6 2 505.32 441.38 10.77 o 10 6 2 377.57 396.61 15.14 o 12 6 2 32.86 44.98 7.81 o -11 7 2 12.80 22.62 7.27 o -9 7 2 1058.08 1068.27 42.76 o -7 7 2 711.32 640.95 27.83 o -5 7 2 45.19 46.66 5.41 o -3 7 2 861.28 785.54 18.25 o -1 7 2 1376.96 1336.58 28.36 o 1 7 2 1103.06 1034.35 22.33 o 3 7 2 49.90 49.34 3.66 o 5 7 2 276.92 246.33 7.25 o 7 7 2 935.11 938.11 19.06 o 9 7 2 261.22 293.25 10.12 o 11 7 2 7.56 11.88 6.73 o -10 8 2 99.19 111.84 14.92 o -8 8 2 55.82 45.12 9.95 o -6 8 2 215.72 208.03 10.04 o -4 8 2 145.34 175.97 7.39 o -2 8 2 18.13 19.48 3.77 o 0 8 2 39.45 126.41 13.06 o 2 8 2 898.73 819.49 24.67 o 4 8 2 109.17 116.72 10.05 o 6 8 2 14.71 41.61 5.02 o 8 8 2 662.08 648.90 17.48 o 10 8 2 70.56 33.46 12.46 o -9 9 2 69.64 58.73 12.96 o -7 9 2 318.99 316.88 18.84 o -5 9 2 155.51 173.28 13.31 o -3 9 2 284.19 290.54 9.90 o -1 9 2 494.80 559.17 14.99 o 1 9 2 414.89 406.37 15.60 o 3 9 2 137.37 137.22 8.94 o 5 9 2 505.89 478.53 14.17 o 7 9 2 98.09 78.75 6.75 o 9 9 2 184.63 240.30 12.53 o -8 10 2 16.12 26.28 11.25 o -6 10 2 200.58 247.05 12.25 o -4 10 2 478.02 462.17 13.82 o -2 10 2 86.39 99.42 6.85 o 0 10 2 8.52 26.85 5.66 o 2 10 2 288.25 274.37 14.92 o 4 10 2 352.63 360.63 12.47 o 6 10 2 58.62 92.37 7.63 o 8 10 2 25.39 35.31 7.65 o -5 11 2 41.55 60.41 11.13 o -3 11 2 185.07 198.20 9.60 o -1 11 2 187.53 196.00 11.81 o 1 11 2 103.67 140.44 13.26 o 3 11 2 88.83 108.34 10.27 o 5 11 2 283.47 282.61 17.69 o -2 12 2 59.22 63.20 9.52 o 0 12 2 59.20 84.28 9.99 o -14 0 3 224.88 197.05 15.98 o -12 0 3 2.60 0.25 6.68 o -10 0 3 846.48 780.32 31.60 o -8 0 3 1160.70 1067.56 39.34 o -6 0 3 54.43 39.34 6.58 o -4 0 3 595.50 593.82 22.56 o -2 0 3 5984.34 6220.08 192.68 o 2 0 3 6620.00 6781.84 204.29 o 4 0 3 3892.22 4024.81 123.70 o 6 0 3 566.73 594.22 23.76 o 8 0 3 3747.14 3850.67 122.09 o 10 0 3 134.10 122.79 11.66 o 12 0 3 68.06 83.15 11.46 o -13 1 3 167.44 154.52 11.05 o -11 1 3 47.10 63.94 6.82 o -9 1 3 539.15 476.54 21.93 o -7 1 3 1715.32 1627.94 39.42 o -5 1 3 479.31 513.76 14.92 o -3 1 3 1100.27 1055.40 35.92 o 1 1 3 7055.32 7165.11 152.18 o 3 1 3 63.61 59.44 4.03 o 5 1 3 88.11 74.71 5.20 o 7 1 3 3091.04 3174.30 71.36 o 9 1 3 1597.08 1609.87 39.84 o 11 1 3 364.25 312.36 12.77 o 13 1 3 230.65 231.14 12.85 o -12 2 3 259.06 227.16 11.17 o -10 2 3 688.39 603.44 28.61 o -8 2 3 125.71 126.37 7.01 o -6 2 3 709.78 738.85 35.67 o -4 2 3 2894.24 2924.19 55.06 o -2 2 3 1819.34 1588.62 37.21 o 0 2 3 443.31 453.27 12.40 o 2 2 3 3018.83 3096.51 56.45 o 4 2 3 4275.90 4020.72 73.18 o 6 2 3 659.41 626.41 14.07 o 8 2 3 893.52 870.37 19.06 o 10 2 3 433.56 408.48 14.58 o 12 2 3 664.15 726.50 22.77 o 14 2 3 398.06 383.05 22.81 o -13 3 3 127.83 120.07 10.41 o -11 3 3 64.97 106.73 8.52 o -9 3 3 375.75 361.42 25.22 o -7 3 3 330.32 321.87 11.33 o -5 3 3 375.86 400.02 9.73 o -3 3 3 3685.57 3687.04 69.23 o -1 3 3 889.48 914.15 23.54 o 1 3 3 1702.87 1433.21 27.24 o 3 3 3 4828.31 4680.98 73.24 o 5 3 3 2139.27 2081.34 34.27 o 7 3 3 436.72 457.01 14.36 o 9 3 3 396.59 477.96 12.61 o 11 3 3 514.39 481.71 18.19 o 13 3 3 289.76 249.84 12.80 o -12 4 3 580.79 546.97 19.18 o -10 4 3 308.67 250.85 11.19 o -8 4 3 18.64 24.44 11.25 o -6 4 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