#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203516.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_2203516_Fobs loop_ _publ_author_name 'Liu, Ji-Wei' 'Huo, Li-Hua' 'Gao, Shan' 'Ng, Seik Weng' _publ_section_title ; Hexaaquacobalt(II) benzene-1,4-dioxydiacetate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m439 _journal_page_last m440 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.211 _cell_angle_beta 95.588 _cell_angle_gamma 106.677 _cell_length_a 5.5677 _cell_length_b 6.3662 _cell_length_c 11.6203 _exptl_crystal_F_000 203.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file wn6226Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.76 _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' 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 1 0 0 303.02 303.83 7.81 o 2 0 0 2.26 2.58 0.64 o 3 0 0 558.81 511.91 9.25 o 4 0 0 31.27 30.77 0.82 o 5 0 0 54.18 58.98 3.39 o 6 0 0 80.92 79.04 1.89 o -7 1 0 80.28 79.22 2.48 o -6 1 0 3.59 4.21 1.07 o -5 1 0 28.05 26.82 0.93 o -4 1 0 528.32 511.59 5.97 o -3 1 0 368.36 346.90 0.92 o -2 1 0 257.34 240.32 2.61 o -1 1 0 561.34 697.52 3.36 o 0 1 0 229.75 186.94 3.85 o 1 1 0 199.37 183.06 0.77 o 2 1 0 143.77 111.57 1.21 o 3 1 0 99.10 82.13 1.39 o 4 1 0 107.82 107.24 1.29 o 5 1 0 69.05 66.26 2.14 o 6 1 0 98.12 101.85 3.84 o -7 2 0 35.57 35.45 2.67 o -6 2 0 113.77 114.30 1.91 o -5 2 0 16.78 15.38 0.78 o -4 2 0 413.31 402.08 1.03 o -3 2 0 1036.74 1092.68 8.18 o -2 2 0 428.99 488.05 1.38 o 0 2 0 137.58 125.40 1.28 o 1 2 0 795.49 780.83 1.32 o 2 2 0 105.04 94.61 0.99 o 3 2 0 29.60 28.88 1.18 o 4 2 0 171.05 167.47 1.61 o 5 2 0 18.33 19.51 1.25 o 6 2 0 24.71 24.62 1.96 o -7 3 0 10.53 10.93 1.04 o -6 3 0 47.59 48.59 0.95 o -5 3 0 15.83 16.02 1.12 o -4 3 0 9.39 9.12 0.99 o -3 3 0 481.59 664.32 5.20 o -2 3 0 1007.01 1046.56 19.24 o -1 3 0 754.88 752.33 4.52 o 0 3 0 302.49 285.52 3.71 o 1 3 0 112.53 112.70 1.41 o 2 3 0 53.59 52.51 1.16 o 3 3 0 169.62 167.85 2.87 o 4 3 0 147.93 146.85 1.82 o 5 3 0 54.14 59.86 2.07 o -7 4 0 5.64 6.45 1.21 o -6 4 0 87.82 81.27 1.08 o -5 4 0 469.77 444.56 2.54 o -4 4 0 134.80 170.61 0.89 o -3 4 0 89.30 86.20 1.30 o -2 4 0 558.72 586.34 2.06 o -1 4 0 84.24 96.58 1.36 o 0 4 0 134.56 119.22 3.86 o 1 4 0 281.74 268.21 1.67 o 2 4 0 8.36 8.44 2.02 o 3 4 0 8.75 6.95 2.08 o 4 4 0 44.90 51.65 5.23 o -6 5 0 134.64 127.79 2.23 o -5 5 0 85.96 98.57 8.03 o -4 5 0 22.80 25.74 0.92 o -3 5 0 542.13 493.43 5.27 o -2 5 0 8.38 9.68 1.44 o -1 5 0 5.40 5.32 1.21 o 0 5 0 339.86 327.66 2.58 o 1 5 0 26.16 33.25 1.48 o 2 5 0 101.55 106.34 1.75 o 3 5 0 55.79 55.18 1.93 o -6 6 0 0.96 0.71 1.31 o -5 6 0 34.22 31.06 1.44 o -4 6 0 23.53 22.87 0.91 o -3 6 0 38.49 40.62 0.71 o -2 6 0 52.76 53.54 1.90 o -1 6 0 43.96 43.53 1.92 o 0 6 0 6.41 7.29 3.19 o 1 6 0 95.80 98.99 1.74 o 2 6 0 81.64 88.22 2.00 o -5 7 0 27.32 30.13 1.43 o -4 7 0 39.57 38.67 1.42 o -3 7 0 5.76 5.03 0.78 o -2 7 0 195.47 170.07 2.56 o -1 7 0 123.51 120.91 1.80 o 0 7 0 0.21 0.38 1.71 o 1 7 0 39.21 43.90 3.66 o -3 8 0 5.25 7.71 2.39 o -2 8 0 11.77 9.37 2.56 o 1 -8 1 57.94 56.95 2.92 o 2 -8 1 33.43 29.80 2.63 o 3 -8 1 16.20 12.15 1.69 o -1 -7 1 0.24 2.14 1.91 o 0 -7 1 21.30 19.34 2.46 o 1 -7 1 123.55 125.27 2.60 o 2 -7 1 1.74 3.23 2.05 o 3 -7 1 9.24 7.19 0.65 o 4 -7 1 54.25 48.32 2.40 o 5 -7 1 3.86 3.80 1.51 o -3 -6 1 25.76 32.31 2.07 o -2 -6 1 14.94 18.61 2.45 o -1 -6 1 53.64 53.61 1.67 o 0 -6 1 68.19 72.05 2.46 o 1 -6 1 71.06 69.51 2.04 o 2 -6 1 179.52 164.97 2.22 o 3 -6 1 34.84 35.86 1.30 o 4 -6 1 109.69 106.35 0.96 o 5 -6 1 56.73 59.82 1.46 o 6 -6 1 51.38 61.03 2.22 o -4 -5 1 0.34 3.08 3.75 o -3 -5 1 49.86 49.37 1.74 o -2 -5 1 52.16 50.84 1.54 o -1 -5 1 140.11 153.20 12.33 o 0 -5 1 43.40 36.98 2.32 o 1 -5 1 82.77 79.44 3.71 o 2 -5 1 12.70 12.43 1.56 o 3 -5 1 97.94 100.21 0.97 o 4 -5 1 310.19 310.54 3.58 o 5 -5 1 151.96 181.29 2.24 o 6 -5 1 42.87 41.40 2.25 o -4 -4 1 87.18 92.35 1.82 o -3 -4 1 77.65 71.94 1.66 o -2 -4 1 93.48 99.57 1.41 o -1 -4 1 453.66 442.08 1.67 o 0 -4 1 272.88 261.87 1.82 o 1 -4 1 337.87 330.83 4.77 o 2 -4 1 172.92 184.73 4.07 o 3 -4 1 0.76 1.59 0.69 o 4 -4 1 5.78 6.80 1.52 o 5 -4 1 179.43 178.06 3.74 o 6 -4 1 59.24 56.92 0.97 o 7 -4 1 35.07 32.61 1.09 o -5 -3 1 46.50 47.54 2.60 o -4 -3 1 98.05 103.53 4.55 o -3 -3 1 34.45 43.41 5.65 o -2 -3 1 338.21 344.21 1.54 o -1 -3 1 108.25 96.49 6.05 o 0 -3 1 73.03 80.95 1.47 o 1 -3 1 29.49 20.69 1.00 o 2 -3 1 2218.67 2497.50 29.08 o 3 -3 1 55.79 54.33 0.39 o 4 -3 1 169.18 160.94 8.93 o 5 -3 1 828.23 819.09 1.96 o 6 -3 1 11.69 13.62 1.31 o 7 -3 1 27.07 30.19 1.09 o -6 -2 1 7.12 8.15 2.47 o -5 -2 1 215.62 213.53 3.93 o -4 -2 1 56.46 114.28 1.47 o -3 -2 1 133.27 125.94 3.66 o -2 -2 1 1025.89 1013.16 4.60 o -1 -2 1 583.35 650.13 1.87 o 0 -2 1 30.97 34.08 0.78 o 1 -2 1 831.69 846.71 1.61 o 2 -2 1 547.84 663.50 5.21 o 3 -2 1 1331.54 1374.86 40.62 o 4 -2 1 269.16 261.17 3.61 o 5 -2 1 11.73 11.60 0.88 o 6 -2 1 58.10 60.37 1.55 o 7 -2 1 6.23 8.24 1.15 o -6 -1 1 63.58 63.59 1.98 o -5 -1 1 21.89 23.95 3.71 o -4 -1 1 83.26 81.15 1.20 o -3 -1 1 27.67 24.68 0.68 o -2 -1 1 260.43 250.95 6.05 o -1 -1 1 6848.52 6192.09 4.33 o 0 -1 1 480.76 443.47 4.28 o 1 -1 1 860.36 1122.17 4.87 o 2 -1 1 540.45 547.65 1.98 o 3 -1 1 247.85 217.64 1.50 o 4 -1 1 218.16 203.21 1.47 o 5 -1 1 13.87 12.96 0.88 o 6 -1 1 83.92 81.78 1.58 o -6 0 1 159.74 159.32 3.06 o -5 0 1 102.94 102.96 1.85 o -4 0 1 204.64 197.29 0.98 o -3 0 1 153.34 136.48 3.15 o -2 0 1 659.98 689.08 11.68 o -1 0 1 794.79 831.61 6.81 o 1 0 1 153.73 129.83 0.94 o 2 0 1 1373.84 1388.31 1.59 o 3 0 1 348.52 341.70 1.85 o 4 0 1 26.68 26.67 0.97 o 5 0 1 160.40 162.37 2.16 o 6 0 1 37.56 39.78 2.10 o -7 1 1 67.92 61.39 3.11 o -6 1 1 52.65 48.55 1.28 o -5 1 1 143.90 134.77 2.08 o -4 1 1 296.67 264.78 1.23 o -3 1 1 41.87 37.22 0.51 o -2 1 1 26.19 21.24 0.37 o 0 1 1 5584.81 5150.49 2.35 o 1 1 1 265.88 230.72 2.25 o 2 1 1 809.96 745.32 2.05 o 3 1 1 247.21 233.70 1.89 o 4 1 1 63.83 64.19 2.05 o 5 1 1 67.17 65.90 2.20 o 6 1 1 29.41 31.09 1.43 o -7 2 1 76.97 83.37 3.80 o -6 2 1 82.26 80.10 1.24 o -5 2 1 10.25 10.49 0.83 o -4 2 1 320.84 326.27 0.92 o -3 2 1 3.28 3.73 0.63 o -2 2 1 2864.26 3986.72 42.40 o -1 2 1 2526.40 2797.16 5.26 o 0 2 1 11.02 8.87 0.88 o 1 2 1 342.70 299.76 1.04 o 2 2 1 602.57 574.86 1.56 o 3 2 1 46.76 45.28 1.68 o 4 2 1 138.45 142.90 2.47 o 5 2 1 23.48 25.02 2.03 o -7 3 1 32.91 30.19 2.43 o -6 3 1 145.43 136.07 4.21 o -5 3 1 159.54 150.83 1.11 o -4 3 1 21.62 23.07 0.58 o -3 3 1 597.53 785.06 4.49 o -2 3 1 183.34 130.83 10.71 o -1 3 1 296.27 235.70 2.10 o 0 3 1 510.13 490.38 3.72 o 1 3 1 14.66 14.87 0.96 o 2 3 1 46.04 53.20 1.19 o 3 3 1 69.37 67.74 2.59 o 4 3 1 109.56 106.27 1.81 o 5 3 1 13.01 13.77 2.47 o -7 4 1 25.18 23.19 1.16 o -6 4 1 63.23 60.03 1.37 o -5 4 1 9.42 10.99 0.76 o -4 4 1 248.99 302.93 1.40 o -3 4 1 292.21 306.38 0.87 o -2 4 1 27.81 27.02 2.32 o -1 4 1 406.67 408.43 3.99 o 0 4 1 373.33 355.03 7.40 o 1 4 1 116.89 123.78 1.77 o 2 4 1 5.50 36.85 1.85 o 3 4 1 139.14 142.98 3.21 o 4 4 1 49.40 51.31 2.50 o -6 5 1 28.89 26.95 1.73 o -5 5 1 7.32 8.75 0.74 o -4 5 1 268.61 262.22 1.46 o -3 5 1 151.20 156.10 1.80 o -2 5 1 1.46 4.14 1.41 o -1 5 1 21.05 21.72 1.36 o 0 5 1 135.49 129.95 2.96 o 1 5 1 100.52 97.70 1.54 o 2 5 1 94.96 91.64 2.30 o 3 5 1 23.99 25.08 1.85 o -6 6 1 45.60 51.93 2.15 o -5 6 1 19.19 19.07 0.70 o -4 6 1 89.75 89.66 1.93 o -3 6 1 358.76 333.95 5.10 o -1 6 1 15.90 10.53 1.91 o 0 6 1 74.78 86.51 1.67 o 1 6 1 14.22 20.79 2.44 o 2 6 1 29.66 27.24 1.98 o -5 7 1 72.41 68.37 1.73 o -4 7 1 5.24 7.45 1.25 o -3 7 1 0.79 2.03 0.90 o -2 7 1 73.91 71.84 2.28 o -1 7 1 9.88 12.00 2.43 o 0 7 1 14.81 11.91 2.31 o 1 -8 2 4.88 11.49 2.81 o 2 -8 2 26.50 28.36 2.73 o 3 -8 2 8.07 5.06 1.75 o -1 -7 2 3.85 1.05 1.86 o 0 -7 2 52.23 56.07 1.99 o 1 -7 2 148.45 147.67 2.68 o 2 -7 2 26.84 25.31 2.14 o 3 -7 2 144.58 136.42 1.68 o 4 -7 2 46.63 41.53 1.59 o 5 -7 2 18.65 23.13 2.30 o -3 -6 2 18.35 17.70 1.98 o -2 -6 2 41.30 46.48 1.79 o -1 -6 2 1.98 2.72 1.53 o 0 -6 2 131.66 128.83 4.95 o 1 -6 2 39.66 40.52 1.98 o 2 -6 2 16.80 17.21 1.83 o 3 -6 2 409.18 396.61 7.57 o 4 -6 2 76.45 71.63 2.12 o 5 -6 2 0.39 -0.39 1.39 o 6 -6 2 3.53 3.74 1.96 o -4 -5 2 26.99 26.10 1.73 o -3 -5 2 34.36 38.30 1.63 o -2 -5 2 41.61 43.10 2.16 o -1 -5 2 291.16 285.08 3.20 o 0 -5 2 583.61 570.71 1.89 o 2 -5 2 57.01 47.88 1.58 o 3 -5 2 1.80 2.32 0.85 o 4 -5 2 5.38 0.97 1.70 o 5 -5 2 126.12 155.30 2.33 o 6 -5 2 65.56 63.91 2.34 o -4 -4 2 18.18 20.88 1.56 o -3 -4 2 35.46 33.29 1.44 o -2 -4 2 111.22 161.96 2.98 o -1 -4 2 149.56 150.02 4.18 o 0 -4 2 58.32 48.07 1.40 o 1 -4 2 1017.21 1027.15 2.60 o 2 -4 2 11.32 8.91 0.27 o 3 -4 2 7.64 7.08 1.42 o 4 -4 2 1086.90 1404.04 3.73 o 5 -4 2 79.54 76.77 1.20 o 6 -4 2 95.49 91.36 2.71 o -5 -3 2 20.27 18.51 1.32 o -4 -3 2 88.42 82.40 1.21 o -3 -3 2 270.79 302.78 2.43 o -2 -3 2 43.40 35.21 2.05 o -1 -3 2 194.03 174.40 4.71 o 0 -3 2 59.03 51.35 1.33 o 1 -3 2 893.61 941.45 2.08 o 2 -3 2 319.92 311.51 0.61 o 3 -3 2 3.76 5.80 0.60 o 4 -3 2 109.39 96.53 1.54 o 5 -3 2 60.03 60.15 0.77 o 6 -3 2 16.80 16.66 0.97 o 7 -3 2 95.57 92.76 1.95 o -6 -2 2 6.30 6.81 1.60 o -5 -2 2 37.10 42.38 1.44 o -4 -2 2 17.04 32.60 11.79 o -3 -2 2 677.63 647.61 1.66 o -2 -2 2 2283.17 2453.72 29.90 o -1 -2 2 14.48 9.88 0.81 o 0 -2 2 304.63 311.42 3.74 o 1 -2 2 60.36 57.43 0.94 o 2 -2 2 17.16 12.68 0.26 o 3 -2 2 718.85 664.65 9.71 o 4 -2 2 272.24 267.63 2.42 o 5 -2 2 315.38 307.89 3.99 o 6 -2 2 0.39 0.29 1.18 o -6 -1 2 51.30 56.30 1.76 o -5 -1 2 174.18 175.92 3.52 o -4 -1 2 79.38 167.67 68.46 o -3 -1 2 156.08 138.03 2.67 o -2 -1 2 380.29 378.43 3.08 o -1 -1 2 1761.33 1914.40 21.12 o 0 -1 2 532.26 507.89 2.91 o 1 -1 2 320.94 455.97 1.83 o 2 -1 2 50.88 51.93 0.78 o 3 -1 2 1585.90 1545.13 11.39 o 4 -1 2 446.37 423.19 4.46 o 5 -1 2 67.95 68.15 1.67 o 6 -1 2 97.34 90.75 4.08 o -6 0 2 112.44 110.89 1.37 o -5 0 2 69.45 67.57 2.01 o -4 0 2 390.02 367.59 3.17 o -3 0 2 7.19 6.31 0.88 o -2 0 2 135.34 145.09 0.97 o -1 0 2 4937.48 4612.03 4.04 o 0 0 2 274.24 341.78 5.56 o 1 0 2 967.29 986.92 4.89 o 2 0 2 2570.04 2623.46 44.81 o 3 0 2 112.59 114.18 3.87 o 4 0 2 56.40 50.02 4.42 o 5 0 2 91.60 89.62 2.52 o 6 0 2 16.17 30.90 2.31 o -7 1 2 2.05 1.58 1.07 o -6 1 2 27.10 23.44 1.13 o -5 1 2 180.09 162.00 3.59 o -4 1 2 85.71 74.80 0.79 o -3 1 2 310.65 332.77 1.30 o -2 1 2 450.99 465.88 4.67 o -1 1 2 286.91 346.24 1.18 o 0 1 2 6.75 5.72 0.49 o 1 1 2 3530.65 3318.71 3.13 o 2 1 2 1341.98 1329.76 7.54 o 3 1 2 49.74 48.99 2.24 o 4 1 2 50.19 43.32 1.43 o 5 1 2 16.84 16.56 3.91 o 6 1 2 9.62 7.11 1.92 o -7 2 2 69.69 68.64 2.84 o -6 2 2 119.06 112.40 1.83 o -5 2 2 149.21 146.74 0.94 o -4 2 2 47.39 42.32 0.53 o -3 2 2 0.68 1.33 0.49 o -2 2 2 1009.77 1394.68 37.48 o -1 2 2 365.10 376.66 2.41 o 0 2 2 2.79 1.87 0.61 o 1 2 2 282.00 251.70 1.49 o 2 2 2 104.76 92.74 2.77 o 3 2 2 119.58 109.54 2.16 o 4 2 2 34.78 34.72 1.50 o 5 2 2 63.69 59.83 1.92 o -7 3 2 31.61 32.91 1.25 o -6 3 2 8.37 9.07 0.92 o -5 3 2 78.81 79.97 1.57 o -4 3 2 14.66 18.17 0.61 o -3 3 2 15.55 15.56 0.73 o -2 3 2 1580.09 1743.58 30.33 o -1 3 2 1041.37 1066.94 9.48 o 0 3 2 475.93 468.55 5.83 o 1 3 2 78.16 71.38 1.09 o 2 3 2 186.46 185.83 5.98 o 3 3 2 72.08 73.99 6.56 o 4 3 2 22.14 25.47 2.56 o 5 3 2 21.75 18.12 1.98 o -7 4 2 6.57 8.00 1.11 o -6 4 2 31.98 28.39 1.58 o -5 4 2 161.12 150.40 5.19 o -4 4 2 16.04 22.81 0.69 o -3 4 2 158.89 160.42 1.19 o -2 4 2 55.14 49.31 1.15 o -1 4 2 125.84 117.85 2.00 o 0 4 2 832.08 814.02 2.71 o 1 4 2 22.60 20.65 1.22 o 2 4 2 13.00 27.59 2.10 o 3 4 2 46.19 44.55 2.61 o 4 4 2 4.56 3.18 1.89 o -6 5 2 4.08 2.38 1.46 o -5 5 2 54.97 65.97 1.66 o -4 5 2 638.53 585.62 5.80 o -3 5 2 79.82 74.33 2.73 o -2 5 2 20.52 19.13 1.41 o -1 5 2 352.22 346.67 2.24 o 0 5 2 44.39 47.87 1.32 o 1 5 2 16.27 25.52 1.98 o 2 5 2 63.79 58.77 2.70 o 3 5 2 13.61 12.37 2.73 o -6 6 2 19.92 16.53 3.18 o -5 6 2 6.45 6.30 0.70 o -4 6 2 60.50 60.45 1.06 o -3 6 2 29.57 35.66 0.94 o -2 6 2 24.17 25.39 1.74 o -1 6 2 128.86 127.46 3.26 o 0 6 2 18.04 27.34 6.33 o 1 6 2 81.51 77.45 2.27 o 2 6 2 71.10 68.28 2.12 o -5 7 2 15.52 15.13 1.50 o -4 7 2 9.23 10.22 0.80 o -3 7 2 32.76 20.35 8.61 o -2 7 2 73.00 74.25 2.25 o -1 7 2 13.12 16.91 1.65 o 0 7 2 53.99 54.81 3.96 o 1 -8 3 60.79 56.73 3.00 o 2 -8 3 49.34 52.47 2.67 o 3 -8 3 10.26 7.31 1.82 o -1 -7 3 5.67 2.11 2.57 o 0 -7 3 32.63 36.64 2.71 o 2 -7 3 166.16 157.98 2.49 o 3 -7 3 121.50 117.96 1.74 o 4 -7 3 0.63 -1.50 1.81 o 5 -7 3 0.57 1.57 1.70 o -3 -6 3 28.05 28.88 1.43 o -2 -6 3 17.94 19.70 3.41 o -1 -6 3 155.54 154.12 4.12 o 0 -6 3 33.75 47.82 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