#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214054.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_2214054_Fobs loop_ _publ_author_name 'Wei, Cui-E' 'Chen, Guang-Hua' 'Liu, Bing-Xin' _publ_section_title ; Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-\k^2^N,N')(pyridine-2,6-dicarboxylato-\k^3^O,N,O')cobalt(II) tetrahydrate ; _journal_coeditor_code BH2116 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1964 _journal_page_last m1965 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.528 _cell_angle_gamma 90.000 _cell_length_a 10.0259 _cell_length_b 7.0956 _cell_length_c 27.6483 _exptl_crystal_F_000 1052.00 _reflns_d_resolution_high 0.7692 _[local]_cod_data_source_file bh2116Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ch217' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.30 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 4215.44 4279.75 71.37 o 2 0 0 32713.01 30805.88 970.27 o 3 0 0 7592.15 7123.26 207.50 o 4 0 0 182.30 132.01 35.37 o 5 0 0 252.42 267.34 51.86 o 6 0 0 193.61 134.35 45.89 o 7 0 0 884.82 897.94 102.55 o 8 0 0 885.65 883.59 114.75 o 9 0 0 4076.17 4160.04 226.06 o 10 0 0 909.55 1102.64 147.66 o 11 0 0 1131.15 1103.62 160.51 o 12 0 0 297.49 446.60 113.84 o 13 0 0 149.26 180.17 110.27 o 1 1 0 577.65 590.06 29.10 o 2 1 0 3416.04 3487.63 51.75 o 3 1 0 31765.11 31177.92 302.03 o 4 1 0 87.17 108.31 18.86 o 5 1 0 219.44 245.28 29.79 o 6 1 0 6.63 -0.17 14.08 o 7 1 0 1840.96 1934.05 79.33 o 8 1 0 38.88 24.80 30.94 o 9 1 0 379.76 307.99 58.97 o 10 1 0 9.73 -9.44 29.50 o 11 1 0 15.93 6.75 38.98 o 12 1 0 0.75 -34.04 38.69 o 0 2 0 67758.12 64873.39 808.60 o 1 2 0 181.48 183.64 13.55 o 2 2 0 9856.54 9796.51 128.86 o 3 2 0 3464.09 3483.62 84.87 o 4 2 0 552.50 467.25 26.13 o 5 2 0 9341.49 8736.74 125.91 o 6 2 0 70.51 96.62 23.54 o 7 2 0 687.46 716.99 58.93 o 8 2 0 37.06 44.03 27.15 o 9 2 0 2332.96 2443.49 104.71 o 10 2 0 188.07 156.44 41.06 o 11 2 0 344.52 290.90 65.57 o 12 2 0 119.95 82.06 51.27 o 1 3 0 2.72 -1.84 8.74 o 2 3 0 1270.70 1415.00 69.21 o 3 3 0 1310.35 1286.43 38.90 o 4 3 0 47.34 31.52 13.99 o 5 3 0 780.72 881.57 54.66 o 6 3 0 76.01 73.39 22.81 o 7 3 0 2992.27 3012.86 103.40 o 8 3 0 85.59 83.11 31.06 o 9 3 0 675.79 634.59 67.77 o 10 3 0 228.24 186.66 53.68 o 11 3 0 495.58 441.07 66.07 o 12 3 0 10.62 51.60 54.73 o 0 4 0 6756.99 7146.53 150.46 o 1 4 0 140.07 132.07 17.90 o 2 4 0 4628.56 4779.90 70.75 o 3 4 0 2617.25 2597.49 114.95 o 4 4 0 1496.91 1549.61 98.39 o 5 4 0 825.19 919.85 69.45 o 6 4 0 54.08 42.23 21.58 o 7 4 0 342.76 415.89 49.26 o 8 4 0 11.18 -2.10 23.27 o 9 4 0 151.34 195.22 44.75 o 10 4 0 5.74 35.35 34.26 o 11 4 0 44.40 29.63 39.13 o 1 5 0 1041.52 1055.02 36.77 o 2 5 0 40.58 43.99 12.67 o 3 5 0 305.85 369.31 48.16 o 4 5 0 174.93 173.52 56.99 o 5 5 0 32.59 30.55 29.01 o 6 5 0 508.76 607.93 107.03 o 7 5 0 454.23 295.67 67.63 o 8 5 0 53.85 62.27 42.94 o 9 5 0 804.87 698.43 93.86 o 10 5 0 0.83 43.97 46.75 o 0 6 0 137.99 142.33 50.56 o 1 6 0 320.48 204.12 57.41 o 2 6 0 320.13 293.23 71.82 o 3 6 0 70.75 53.11 39.17 o 4 6 0 15.01 22.06 36.20 o 5 6 0 220.36 203.30 85.19 o 6 6 0 1.71 -13.88 39.40 o 7 6 0 1100.24 1099.43 116.09 o 8 6 0 471.92 485.53 158.36 o 9 6 0 64.87 6.73 61.72 o 1 7 0 559.38 517.53 77.28 o 2 7 0 14.93 -13.39 59.16 o 3 7 0 552.76 642.24 91.26 o 4 7 0 86.76 128.25 59.65 o 5 7 0 4.05 96.59 62.96 o 6 7 0 38.45 26.30 46.46 o 7 7 0 48.55 69.62 82.20 o 8 7 0 56.17 64.22 57.52 o 1 8 0 231.23 174.61 60.26 o 2 8 0 8.26 -5.36 45.59 o 3 8 0 25.62 -21.06 68.18 o 4 8 0 72.86 73.77 55.94 o 5 8 0 230.16 172.13 67.18 o 6 8 0 2.03 -9.18 54.37 o 1 9 0 185.11 100.21 95.15 o 2 9 0 144.71 86.39 100.79 o -12 1 1 50.53 -11.87 40.60 o -11 1 1 710.84 719.27 92.93 o -10 1 1 229.75 296.20 59.67 o -9 1 1 91.16 11.70 31.53 o -8 1 1 937.33 942.69 71.46 o -7 1 1 2106.84 2262.14 120.90 o -6 1 1 615.91 680.28 59.81 o -5 1 1 7370.56 7219.68 156.76 o -4 1 1 253.58 220.38 22.82 o -3 1 1 30268.32 29340.52 287.03 o -2 1 1 942.03 919.51 27.43 o -1 1 1 29221.78 27375.36 221.57 o 0 1 1 2524.65 2341.12 69.51 o 1 1 1 2506.63 2481.10 47.46 o 2 1 1 3309.43 3344.38 63.12 o 3 1 1 7283.36 7279.68 116.66 o 4 1 1 5393.65 5039.13 101.37 o 5 1 1 8354.32 7839.12 252.35 o 6 1 1 2561.18 2466.96 89.27 o 7 1 1 3311.40 3369.50 105.06 o 8 1 1 657.80 756.89 77.07 o 9 1 1 2955.73 3166.95 246.79 o 10 1 1 20.58 20.71 36.50 o 11 1 1 1384.86 1500.30 129.76 o 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510.89 584.39 32.48 o -3 3 1 9294.03 9218.31 125.42 o -2 3 1 37.47 41.50 14.96 o -1 3 1 7158.38 7489.07 113.03 o 0 3 1 9851.47 10171.47 131.32 o 1 3 1 4431.29 4404.65 61.48 o 2 3 1 188.15 197.03 17.97 o 3 3 1 2232.71 2282.47 53.96 o 4 3 1 676.05 626.89 38.28 o 5 3 1 12.28 6.99 13.90 o 6 3 1 289.04 313.14 38.13 o 7 3 1 4540.17 4374.98 230.66 o 8 3 1 223.99 160.72 36.50 o 9 3 1 274.68 397.60 66.60 o 10 3 1 116.78 118.18 43.03 o 11 3 1 112.81 50.01 38.33 o 12 3 1 108.36 140.04 64.22 o -11 4 1 752.92 836.50 87.48 o -10 4 1 228.14 203.33 47.97 o -9 4 1 1692.04 1804.88 175.65 o -8 4 1 652.90 585.35 61.05 o -7 4 1 80.91 37.03 27.51 o -6 4 1 115.97 82.05 27.01 o -5 4 1 206.51 261.29 44.10 o -4 4 1 908.02 913.91 54.48 o -3 4 1 453.69 474.82 31.84 o -2 4 1 8324.50 8340.70 108.29 o -1 4 1 3033.91 2963.59 93.93 o 0 4 1 30540.58 30936.86 315.06 o 1 4 1 2216.90 2409.31 48.42 o 2 4 1 5639.48 5649.30 87.22 o 3 4 1 677.60 691.93 32.52 o 4 4 1 2.29 18.36 17.09 o 5 4 1 12.29 5.44 17.04 o 6 4 1 8.51 20.46 18.22 o 7 4 1 0.25 19.67 28.30 o 8 4 1 361.99 355.97 83.64 o 9 4 1 1689.86 2139.18 109.93 o 10 4 1 88.36 145.24 48.60 o 11 4 1 25.66 20.85 38.48 o -10 5 1 190.56 197.19 88.20 o -9 5 1 259.33 178.58 89.57 o -8 5 1 1389.91 1371.40 118.71 o -7 5 1 0.00 -13.20 29.63 o -6 5 1 192.45 231.74 50.39 o -5 5 1 104.99 49.75 31.46 o -4 5 1 1224.80 1468.93 254.26 o -3 5 1 2887.77 2946.39 115.56 o -2 5 1 86.98 60.58 15.99 o -1 5 1 3110.88 3082.80 87.56 o 0 5 1 9.35 23.43 16.89 o 1 5 1 81.13 81.10 21.20 o 2 5 1 2733.51 2761.09 74.04 o 3 5 1 19.46 14.46 16.47 o 4 5 1 8.71 7.83 17.22 o 5 5 1 103.40 84.14 27.94 o 6 5 1 29.72 19.04 21.22 o 7 5 1 13.48 18.65 23.01 o 8 5 1 558.09 481.76 63.30 o 9 5 1 124.14 110.62 46.10 o 10 5 1 80.79 59.53 38.30 o -9 6 1 502.88 571.61 129.64 o -8 6 1 79.24 59.31 39.38 o -7 6 1 714.03 572.76 164.69 o -6 6 1 1406.10 1368.83 124.65 o -5 6 1 530.39 371.70 70.94 o -4 6 1 1240.04 1465.46 120.28 o -3 6 1 34.44 19.57 32.76 o -2 6 1 1215.55 1275.26 105.72 o -1 6 1 187.40 157.51 55.62 o 0 6 1 6001.23 5947.96 178.01 o 1 6 1 102.89 57.29 37.90 o 2 6 1 1852.53 1744.35 288.04 o 3 6 1 75.46 63.72 38.85 o 4 6 1 3.19 27.52 35.54 o 5 6 1 818.64 712.50 93.73 o 6 6 1 425.74 398.44 74.05 o 7 6 1 62.87 63.15 50.46 o 8 6 1 2.15 -34.85 34.85 o 9 6 1 274.05 167.51 63.54 o -8 7 1 546.90 572.13 223.72 o -7 7 1 12.30 54.76 52.00 o -6 7 1 568.29 585.06 94.24 o -5 7 1 357.79 467.40 84.38 o -4 7 1 4.66 7.23 39.84 o -3 7 1 530.00 519.46 84.61 o -2 7 1 81.41 43.62 42.10 o -1 7 1 172.63 124.46 47.02 o 0 7 1 10.86 -5.89 33.89 o 1 7 1 856.56 810.92 91.56 o 2 7 1 102.26 119.95 48.70 o 3 7 1 238.32 429.15 156.25 o 4 7 1 597.53 487.05 83.62 o 5 7 1 102.96 67.45 48.54 o 6 7 1 51.71 69.21 52.33 o 7 7 1 74.37 132.09 59.97 o 8 7 1 32.61 79.84 60.59 o -6 8 1 189.19 242.23 80.04 o -5 8 1 173.18 191.86 70.26 o -4 8 1 23.31 25.30 77.17 o -3 8 1 114.30 92.04 58.77 o -2 8 1 1276.68 1387.54 131.52 o -1 8 1 273.50 290.12 97.74 o 1 8 1 116.99 88.37 50.83 o 2 8 1 485.88 356.93 96.87 o 3 8 1 6.08 32.71 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3310.01 58.00 o 0 2 2 54592.49 51981.22 666.43 o 1 2 2 772.97 664.87 20.25 o 2 2 2 1765.15 1764.94 36.56 o 3 2 2 4816.02 4340.03 133.15 o 4 2 2 72.62 64.31 16.82 o 5 2 2 56.53 55.28 19.19 o 6 2 2 6778.36 6666.48 145.32 o 7 2 2 711.25 709.11 59.00 o 8 2 2 42.57 68.69 29.22 o 9 2 2 453.43 412.92 61.54 o 10 2 2 25.55 49.27 42.74 o 11 2 2 3.92 -3.11 38.35 o 12 2 2 29.26 -18.18 44.01 o -12 3 2 1.33 -32.97 44.26 o -11 3 2 9.44 10.91 34.59 o -10 3 2 58.60 27.30 33.71 o -9 3 2 548.69 378.12 52.92 o -8 3 2 248.34 247.59 66.20 o -7 3 2 215.20 152.67 48.94 o -6 3 2 59.48 41.67 22.89 o -5 3 2 142.44 197.78 40.78 o -4 3 2 713.73 732.17 36.49 o -3 3 2 5066.18 5489.93 90.26 o -2 3 2 259.33 324.31 20.40 o -1 3 2 7591.31 7690.03 114.81 o 0 3 2 4957.35 5039.65 85.25 o 1 3 2 1498.75 1550.74 31.70 o 2 3 2 67.19 63.24 13.22 o 3 3 2 4295.19 4282.74 73.35 o 4 3 2 127.01 95.77 21.37 o 5 3 2 1733.84 1701.21 66.73 o 6 3 2 229.69 180.57 31.25 o 7 3 2 1547.68 1412.61 79.73 o 8 3 2 124.94 144.38 34.92 o 9 3 2 2302.96 2476.65 107.89 o 10 3 2 35.69 141.76 47.73 o 11 3 2 180.39 100.97 58.74 o 12 3 2 208.69 144.98 67.13 o -11 4 2 269.06 336.63 62.46 o -10 4 2 20.80 4.24 30.52 o -9 4 2 270.55 283.21 50.36 o -8 4 2 156.31 149.43 37.83 o -7 4 2 648.00 632.57 98.08 o -6 4 2 834.87 908.36 79.96 o -5 4 2 77.80 139.30 25.63 o -4 4 2 1531.34 1474.67 61.14 o -3 4 2 38.44 41.18 14.63 o -2 4 2 8403.53 8264.42 108.04 o -1 4 2 1830.45 1969.87 55.81 o 0 4 2 3206.71 3250.28 130.22 o 1 4 2 1942.84 1905.51 42.13 o 2 4 2 364.70 374.97 25.27 o 3 4 2 247.15 273.92 30.68 o 4 4 2 210.14 212.54 26.71 o 5 4 2 10.98 31.03 19.16 o 6 4 2 41.44 30.69 21.05 o 7 4 2 2230.41 2169.76 94.65 o 8 4 2 204.99 194.82 47.31 o 9 4 2 863.22 1046.38 162.79 o 10 4 2 0.01 19.27 28.60 o 11 4 2 25.87 64.43 35.13 o -10 5 2 118.22 179.59 59.17 o -9 5 2 0.80 29.70 36.63 o -8 5 2 45.30 61.02 41.62 o -7 5 2 1.01 10.86 30.63 o -6 5 2 566.61 468.78 225.38 o -5 5 2 994.47 1101.41 90.60 o -4 5 2 603.66 510.72 99.46 o -3 5 2 2697.18 3037.78 92.85 o 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