#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:11:19 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180828 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/59/2015913.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_2015913_Fobs loop_ _publ_author_name 'Wu, Zhi-Yong' 'Sun, Wei' 'Li, Yan-Tuan' _publ_section_title ; Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-\k^2^N,N')(oxydiacetato-\k^3^O,O',O'')cobalt(II) trihydrate ; _journal_coeditor_code LN3044 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m177 _journal_page_last m180 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.691 _cell_angle_beta 93.341 _cell_angle_gamma 90.286 _cell_length_a 7.2265 _cell_length_b 9.6980 _cell_length_c 12.3190 _exptl_crystal_F_000 474.00 _reflns_d_resolution_high 0.8334 _cod_data_source_file ln3044Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B25 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.57 _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 0 375.48 407.78 8.15 o 2 0 0 1215.79 1287.91 20.62 o 4 0 0 742.53 723.12 14.72 o 5 0 0 4.32 1.61 3.23 o 6 0 0 186.70 199.19 10.20 o 7 0 0 647.65 632.59 26.45 o -8 1 0 40.16 35.71 8.25 o -6 1 0 84.43 84.65 6.82 o -5 1 0 1060.08 1055.76 27.66 o -4 1 0 270.73 289.49 13.38 o -3 1 0 444.44 507.76 14.38 o -2 1 0 96.73 100.79 5.63 o -1 1 0 1565.74 1523.25 18.26 o 0 1 0 7347.44 5599.68 120.90 o 1 1 0 40.32 48.28 4.02 o 2 1 0 29779.63 21507.60 143.94 o 3 1 0 3078.87 3264.82 32.19 o 4 1 0 2994.48 3171.39 34.28 o 5 1 0 3.57 1.41 4.93 o 6 1 0 264.19 237.28 15.69 o 7 1 0 5.19 0.40 5.73 o -8 2 0 59.34 49.19 10.06 o -7 2 0 75.38 71.01 10.06 o -6 2 0 2370.27 2347.93 33.26 o -5 2 0 86.98 96.93 6.59 o -4 2 0 24.20 23.83 3.73 o -3 2 0 1949.75 1901.05 21.09 o -2 2 0 3210.17 3310.84 25.56 o -1 2 0 3023.13 3000.68 18.61 o 0 2 0 1869.57 1860.04 17.48 o 1 2 0 973.48 1054.95 19.82 o 2 2 0 3379.71 3563.98 43.65 o 3 2 0 859.43 933.74 23.74 o 4 2 0 8418.05 8563.93 89.82 o 5 2 0 472.80 458.57 20.42 o 6 2 0 701.85 649.89 26.55 o 7 2 0 14.54 5.83 6.84 o 8 2 0 12.68 13.68 8.35 o -6 3 0 1107.34 1190.04 34.50 o -5 3 0 362.89 385.28 12.32 o -4 3 0 3377.74 3366.15 33.50 o -3 3 0 22.74 26.74 2.79 o -2 3 0 175.21 161.08 5.23 o -1 3 0 2782.43 2672.49 18.86 o 0 3 0 2436.69 2338.76 19.58 o 1 3 0 68.59 71.32 6.24 o 2 3 0 875.44 959.59 23.84 o 3 3 0 6057.01 6149.25 71.32 o 4 3 0 564.42 564.69 22.13 o 5 3 0 2.63 3.42 5.93 o 6 3 0 1547.34 1472.38 41.64 o 7 3 0 241.67 247.44 18.71 o 8 3 0 130.20 117.69 14.99 o -8 4 0 3.66 4.33 7.24 o -7 4 0 29.44 37.92 9.35 o -6 4 0 519.55 499.11 25.55 o -5 4 0 152.23 148.56 6.97 o -4 4 0 1673.88 1723.32 20.52 o -3 4 0 100.84 113.98 5.16 o -2 4 0 7358.20 7091.67 39.94 o -1 4 0 852.22 882.41 10.98 o 0 4 0 1056.74 1003.70 12.17 o 1 4 0 4.94 8.34 3.31 o 2 4 0 1670.32 1829.77 36.81 o 3 4 0 1786.42 1938.10 40.74 o 4 4 0 46.76 48.58 8.25 o 5 4 0 2460.05 2341.45 49.99 o 6 4 0 181.55 156.91 14.59 o 7 4 0 184.95 177.43 16.19 o 8 4 0 136.57 121.41 15.09 o -7 5 0 270.40 281.04 21.83 o -6 5 0 34.27 40.03 9.35 o -5 5 0 44.20 37.92 8.75 o -4 5 0 583.11 583.14 16.13 o -3 5 0 302.61 313.10 14.23 o -2 5 0 2599.24 2677.05 22.75 o -1 5 0 7.53 4.92 2.22 o 0 5 0 3210.32 3191.59 29.33 o 1 5 0 40.71 36.47 5.01 o 2 5 0 50.57 45.06 7.44 o 3 5 0 181.39 188.50 14.18 o 4 5 0 0.07 0.20 5.33 o 5 5 0 320.86 362.31 22.03 o 6 5 0 32.71 27.96 9.15 o 7 5 0 252.09 295.02 22.63 o -7 6 0 41.95 52.20 11.37 o -6 6 0 138.94 142.33 15.59 o -5 6 0 993.85 971.46 36.31 o -4 6 0 240.81 234.34 12.93 o -3 6 0 608.82 627.36 17.36 o -2 6 0 795.70 782.75 29.87 o -1 6 0 1680.57 1689.41 22.11 o 0 6 0 3758.74 3989.94 48.30 o 1 6 0 7.39 3.21 4.27 o 2 6 0 1280.81 1302.90 35.71 o 3 6 0 380.66 373.68 20.92 o 4 6 0 116.00 127.24 13.88 o 5 6 0 242.18 265.75 20.22 o 6 6 0 214.00 221.29 19.92 o 7 6 0 62.72 51.20 11.87 o -6 7 0 272.09 264.14 21.83 o -5 7 0 364.40 348.03 23.44 o -4 7 0 87.15 87.31 12.27 o -3 7 0 6.43 11.47 4.65 o -2 7 0 211.05 182.28 18.76 o -1 7 0 6.44 5.25 4.45 o 0 7 0 978.79 984.95 24.84 o 1 7 0 2406.73 2318.36 36.01 o 2 7 0 1232.96 1325.83 39.53 o 3 7 0 123.18 134.38 13.88 o 4 7 0 658.48 627.66 29.77 o 5 7 0 108.26 102.10 13.78 o 6 7 0 5.14 7.75 6.74 o -6 8 0 534.21 574.95 33.50 o -5 8 0 145.82 147.96 16.70 o -4 8 0 260.51 267.56 21.12 o -3 8 0 5.41 5.08 4.24 o -2 8 0 9.06 1.70 4.19 o -1 8 0 61.83 64.62 7.36 o 0 8 0 99.62 98.38 8.80 o 1 8 0 307.55 275.60 13.67 o 2 8 0 360.64 349.34 22.13 o 3 8 0 1260.27 1202.71 41.94 o 4 8 0 264.22 263.34 20.82 o 5 8 0 456.36 451.73 28.77 o 6 8 0 2.80 5.23 7.95 o -5 9 0 3.64 4.02 6.64 o -4 9 0 180.66 158.73 17.40 o -3 9 0 75.36 58.44 11.77 o -2 9 0 1347.08 1407.81 31.49 o -1 9 0 27.91 34.15 6.54 o 0 9 0 334.13 327.88 15.56 o 1 9 0 13.11 16.06 5.61 o 2 9 0 119.31 111.15 14.48 o 3 9 0 41.50 41.74 10.76 o 4 9 0 56.53 71.82 13.28 o 5 9 0 386.69 403.25 28.87 o -4 10 0 293.67 295.52 24.34 o -3 10 0 74.35 62.56 12.77 o -2 10 0 516.22 520.03 30.78 o -1 10 0 0.24 0.44 5.11 o 0 10 0 267.01 282.32 15.60 o 1 10 0 88.86 63.97 12.17 o 2 10 0 0.07 -2.41 7.34 o 3 10 0 47.65 47.68 11.47 o 4 10 0 495.19 530.69 32.99 o -2 11 0 343.89 373.88 28.77 o -1 11 0 226.78 222.33 14.64 o 0 11 0 258.68 280.39 16.39 o 1 11 0 43.32 33.29 10.16 o 2 11 0 30.56 25.85 10.36 o -2 -11 1 31.55 39.13 11.06 o -1 -11 1 6.72 8.38 5.47 o 0 -11 1 457.77 445.69 20.32 o 1 -11 1 2.06 5.53 8.85 o 2 -11 1 8.44 17.60 10.16 o -4 -10 1 78.10 69.00 13.78 o -3 -10 1 64.74 68.90 12.47 o -2 -10 1 933.71 949.64 39.73 o -1 -10 1 271.62 243.79 14.74 o 0 -10 1 9.63 5.11 5.63 o 1 -10 1 29.20 32.08 7.15 o 2 -10 1 108.61 101.69 14.48 o 3 -10 1 201.98 182.66 19.11 o 4 -10 1 80.57 83.08 14.18 o -5 -9 1 0.26 -7.44 7.44 o -4 -9 1 1.04 0.50 6.54 o -3 -9 1 0.13 -4.22 5.53 o -2 -9 1 116.16 113.06 14.28 o -1 -9 1 143.13 145.81 10.85 o 0 -9 1 1146.46 1170.63 28.55 o 1 -9 1 536.20 518.99 18.81 o 2 -9 1 0.21 1.71 5.63 o 3 -9 1 17.80 11.87 7.95 o 4 -9 1 110.25 110.85 15.59 o 5 -9 1 21.68 20.62 9.66 o -6 -8 1 28.89 26.96 9.96 o -5 -8 1 386.21 371.57 25.45 o -4 -8 1 756.18 699.98 33.39 o -3 -8 1 460.46 460.89 25.75 o -2 -8 1 153.65 137.80 14.59 o -1 -8 1 51.19 35.18 6.68 o 0 -8 1 276.87 290.88 13.73 o 1 -8 1 142.92 143.63 10.11 o 2 -8 1 643.56 665.34 19.82 o 3 -8 1 549.33 531.10 27.76 o 4 -8 1 4.66 3.02 6.74 o 5 -8 1 22.23 18.61 8.95 o 6 -8 1 176.49 166.87 18.61 o -6 -7 1 698.18 697.87 35.31 o -5 -7 1 65.25 55.12 11.37 o -4 -7 1 108.43 99.18 13.18 o -3 -7 1 13.35 14.99 7.85 o -2 -7 1 803.06 805.40 29.97 o -1 -7 1 1591.66 1709.35 35.05 o 0 -7 1 117.42 114.81 6.13 o 1 -7 1 464.75 448.81 15.00 o 2 -7 1 35.79 32.96 5.60 o 3 -7 1 17.88 16.46 4.83 o 4 -7 1 536.15 537.84 27.36 o 5 -7 1 688.20 654.21 31.89 o 6 -7 1 80.69 81.88 12.98 o -7 -6 1 104.49 95.36 14.89 o -6 -6 1 951.46 1019.95 40.54 o -5 -6 1 54.49 74.64 12.17 o -4 -6 1 762.76 808.41 32.09 o -3 -6 1 172.75 172.30 15.09 o -2 -6 1 386.53 349.44 18.61 o -1 -6 1 105.29 99.81 5.59 o 0 -6 1 0.47 3.44 2.70 o 1 -6 1 764.16 698.77 12.39 o 2 -6 1 611.04 596.39 11.70 o 3 -6 1 866.20 869.70 19.44 o 4 -6 1 355.71 332.24 20.22 o 5 -6 1 1.51 6.54 6.54 o 6 -6 1 4.40 7.24 7.44 o 7 -6 1 11.36 9.05 8.25 o -7 -5 1 87.71 92.14 12.67 o -6 -5 1 109.73 97.57 11.87 o -5 -5 1 204.82 185.98 15.19 o -4 -5 1 1264.27 1147.49 33.39 o -3 -5 1 124.94 123.82 12.07 o -2 -5 1 1940.91 1926.73 40.44 o -1 -5 1 1707.38 1784.41 28.38 o 0 -5 1 11.61 11.61 2.74 o 1 -5 1 244.30 248.41 7.15 o 2 -5 1 0.07 -0.70 2.29 o 3 -5 1 641.83 637.00 12.01 o 4 -5 1 1197.81 1245.93 34.81 o 5 -5 1 481.08 491.26 25.15 o 6 -5 1 487.98 535.22 28.16 o 7 -5 1 7.63 2.01 5.33 o -8 -4 1 13.74 7.95 8.45 o -7 -4 1 0.84 4.02 7.34 o -6 -4 1 656.02 711.65 30.58 o -5 -4 1 75.26 71.22 10.66 o -4 -4 1 20.07 12.07 6.14 o -3 -4 1 73.74 48.08 7.24 o -2 -4 1 7316.47 7553.54 80.17 o -1 -4 1 4.32 1.41 2.14 o 0 -4 1 157.75 127.99 4.77 o 1 -4 1 1413.38 1409.59 15.07 o 2 -4 1 154.92 193.13 7.23 o 3 -4 1 73.17 71.96 4.26 o 4 -4 1 434.82 466.45 13.83 o 5 -4 1 158.49 168.18 12.77 o 6 -4 1 282.94 273.60 17.60 o 8 -4 1 557.92 595.07 33.50 o -8 -3 1 83.58 91.94 13.58 o -7 -3 1 20.36 15.09 8.05 o -6 -3 1 2.78 -5.53 5.53 o -5 -3 1 200.43 203.89 14.79 o -4 -3 1 571.96 571.03 22.23 o -3 -3 1 1105.11 1116.81 28.37 o -2 -3 1 364.01 362.21 14.59 o -1 -3 1 3802.55 3602.41 35.76 o 0 -3 1 0.67 3.52 1.94 o 1 -3 1 2956.55 2912.93 29.43 o 2 -3 1 236.96 230.66 5.77 o 3 -3 1 285.11 252.66 13.13 o 4 -3 1 952.42 970.08 16.97 o 5 -3 1 397.80 420.08 12.51 o 6 -3 1 516.50 531.40 23.94 o 7 -3 1 34.74 36.01 8.55 o -8 -2 1 764.72 840.70 35.91 o -7 -2 1 8.18 6.64 6.44 o -6 -2 1 31.22 20.62 7.34 o -5 -2 1 53.02 45.57 7.95 o -4 -2 1 1.71 3.22 5.03 o -3 -2 1 730.79 717.48 20.72 o -2 -2 1 48.96 42.15 5.43 o -1 -2 1 588.58 588.32 30.73 o 0 -2 1 1594.80 1664.49 12.57 o 1 -2 1 943.27 1014.35 21.01 o 2 -2 1 1399.17 1419.46 26.86 o 3 -2 1 172.10 171.71 6.24 o 4 -2 1 4.07 0.64 2.53 o 5 -2 1 170.19 174.22 8.23 o 6 -2 1 92.84 95.36 11.17 o 7 -2 1 38.32 29.27 8.05 o 8 -2 1 884.08 926.90 37.32 o -8 -1 1 324.73 328.21 21.83 o -7 -1 1 2.62 4.33 5.83 o -6 -1 1 774.37 814.60 20.88 o -5 -1 1 27.49 25.55 5.43 o -4 -1 1 143.96 134.16 7.36 o -3 -1 1 1042.00 988.17 19.26 o -2 -1 1 6394.77 6140.53 40.82 o -1 -1 1 2944.61 2769.75 40.42 o 0 -1 1 145.27 147.04 2.57 o 1 -1 1 2789.30 2738.77 29.37 o 2 -1 1 161.95 193.12 5.21 o 3 -1 1 7.59 4.90 2.17 o 4 -1 1 1028.48 1057.41 16.39 o 5 -1 1 394.44 400.43 15.65 o 6 -1 1 5.81 3.84 3.07 o 7 -1 1 19.68 22.73 7.14 o 8 -1 1 254.04 253.38 20.02 o -7 0 1 69.09 73.27 7.42 o -6 0 1 1051.05 1075.23 23.08 o -5 0 1 483.58 495.94 14.51 o -4 0 1 1630.75 1632.52 32.59 o -3 0 1 218.65 220.38 10.56 o -2 0 1 971.18 1008.28 19.21 o -1 0 1 7924.49 6446.59 51.50 o 0 0 1 1336.19 1246.17 15.59 o 1 0 1 2935.77 2981.00 20.95 o 2 0 1 13134.59 11664.21 85.00 o 3 0 1 760.99 819.38 13.23 o 4 0 1 199.02 212.27 8.07 o 5 0 1 394.41 389.37 16.90 o 6 0 1 325.96 329.82 17.10 o 8 0 1 81.88 77.55 11.37 o -7 1 1 99.90 98.65 8.25 o -6 1 1 594.51 595.97 23.84 o -5 1 1 1573.00 1513.12 35.21 o -4 1 1 186.91 151.78 9.86 o -3 1 1 16.39 4.12 3.22 o -2 1 1 106.54 109.54 6.74 o -1 1 1 851.45 949.70 11.00 o 0 1 1 10.37 10.93 1.56 o 1 1 1 1890.39 1908.83 23.84 o 2 1 1 15369.77 13117.08 96.97 o 3 1 1 2359.02 2521.30 37.22 o 4 1 1 7677.99 7648.49 78.56 o 5 1 1 121.60 134.18 11.17 o 6 1 1 300.68 330.83 18.41 o 7 1 1 42.88 51.40 9.96 o -7 2 1 101.30 102.10 8.36 o -6 2 1 1.38 -1.11 5.33 o -5 2 1 296.18 290.80 15.59 o -4 2 1 8.27 7.85 4.12 o -3 2 1 2394.85 2262.09 35.91 o -2 2 1 3816.85 3637.81 30.51 o -1 2 1 176.35 150.35 5.58 o 0 2 1 185.37 206.88 10.41 o 1 2 1 358.34 362.82 12.27 o 2 2 1 341.61 328.62 12.77 o 3 2 1 2407.98 2598.75 40.74 o 4 2 1 4909.94 4944.73 63.87 o 5 2 1 16.60 19.01 6.54 o 6 2 1 1103.07 1164.99 35.31 o 7 2 1 71.93 69.20 10.86 o -8 3 1 212.52 216.86 19.51 o -7 3 1 4.87 8.35 6.64 o -6 3 1 101.43 103.25 6.34 o -5 3 1 1080.12 1091.74 17.51 o -4 3 1 75.70 72.91 4.61 o -3 3 1 539.10 543.52 9.77 o -2 3 1 2024.78 2174.59 22.21 o -1 3 1 1991.87 1981.82 22.65 o 0 3 1 2333.84 2374.91 24.96 o 1 3 1 750.29 638.12 18.11 o 2 3 1 666.18 642.85 19.92 o 3 3 1 13.91 14.89 5.33 o 4 3 1 302.00 312.82 15.89 o 5 3 1 2.54 8.95 4.93 o 6 3 1 1055.64 1055.55 34.20 o 7 3 1 5.57 5.23 6.84 o 8 3 1 838.39 882.24 37.42 o -8 4 1 358.71 392.19 26.45 o -7 4 1 0.32 -0.60 6.24 o -6 4 1 187.66 199.26 16.50 o -5 4 1 78.27 64.20 9.10 o -4 4 1 79.51 65.27 4.53 o -3 4 1 4504.39 4525.37 60.98 o -2 4 1 1026.25 1096.66 16.90 o -1 4 1 1308.15 1282.09 19.18 o 0 4 1 4.61 8.38 3.22 o 1 4 1 702.73 706.92 21.83 o 2 4 1 723.43 790.71 24.44 o 3 4 1 1530.43 1564.82 37.12 o 4 4 1 58.03 51.90 9.15 o 5 4 1 2.82 12.27 7.75 o 6 4 1 406.84 455.66 25.05 o 7 4 1 141.17 168.88 17.00 o 8 4 1 321.52 288.78 23.34 o -7 5 1 190.06 170.70 17.00 o -6 5 1 489.68 517.01 26.76 o -5 5 1 15.79 14.44 4.55 o -4 5 1 1.86 3.95 3.37 o -3 5 1 106.28 112.33 7.54 o -2 5 1 984.71 997.43 11.50 o -1 5 1 1681.09 1697.07 29.17 o 0 5 1 885.83 942.32 35.36 o 1 5 1 185.95 150.04 8.12 o 2 5 1 1297.44 1336.39 34.50 o 3 5 1 70.62 65.18 9.25 o 4 5 1 153.47 155.31 14.48 o 5 5 1 0.72 3.52 6.14 o 6 5 1 286.07 277.32 20.82 o 7 5 1 155.24 158.32 17.10 o -7 6 1 188.00 195.34 19.21 o -6 6 1 734.45 747.16 33.90 o -5 6 1 232.27 232.56 18.21 o -4 6 1 906.81 923.73 22.44 o -3 6 1 990.85 974.93 28.01 o -2 6 1 252.38 249.81 11.12 o -1 6 1 88.92 99.30 7.57 o 0 6 1 181.97 177.55 9.66 o 1 6 1 51.65 44.22 6.11 o 2 6 1 1586.92 1726.67 43.05 o 3 6 1 1470.68 1422.19 40.44 o 4 6 1 89.50 100.39 12.57 o 5 6 1 72.19 67.90 11.57 o 6 6 1 206.01 225.72 19.61 o 7 6 1 5.24 -2.31 7.14 o -6 7 1 54.27 48.68 10.56 o -5 7 1 346.07 362.41 23.94 o -4 7 1 228.14 220.34 12.07 o -3 7 1 877.16 903.65 22.88 o -2 7 1 1199.01 1128.27 24.89 o -1 7 1 578.00 576.87 19.41 o 0 7 1 955.18 918.35 22.58 o 1 7 1 2.81 3.51 4.71 o 2 7 1 893.67 939.08 34.00 o 3 7 1 2.39 1.51 7.44 o 4 7 1 264.41 290.19 20.72 o 5 7 1 28.74 34.40 9.86 o 6 7 1 459.87 466.62 29.37 o -6 8 1 7.79 5.03 7.85 o -5 8 1 694.34 687.61 34.50 o -4 8 1 472.44 428.70 26.45 o -3 8 1 1383.15 1382.87 30.27 o -2 8 1 503.80 457.85 17.41 o -1 8 1 417.95 437.27 17.22 o 0 8 1 36.97 34.50 6.59 o 1 8 1 268.02 253.18 19.21 o 2 8 1 366.11 349.94 22.43 o 3 8 1 29.96 20.62 8.25 o 4 8 1 869.13 889.28 38.52 o 5 8 1 95.49 94.85 14.48 o 6 8 1 175.27 174.12 19.71 o -5 9 1 6.84 3.12 7.44 o -4 9 1 31.01 24.64 8.25 o -3 9 1 842.43 835.08 33.70 o -2 9 1 212.01 220.77 13.10 o -1 9 1 705.66 723.01 23.05 o 0 9 1 76.82 84.70 8.71 o 1 9 1 1.47 -0.40 6.54 o 2 9 1 350.11 337.07 23.44 o 3 9 1 79.58 76.75 13.48 o 4 9 1 122.77 106.82 16.09 o 5 9 1 50.18 47.98 13.08 o -4 10 1 124.21 122.41 16.50 o -3 10 1 143.71 140.12 17.40 o -2 10 1 71.59 74.54 12.07 o -1 10 1 234.42 225.73 13.97 o 0 10 1 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