#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013439.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_2013439_Fobs loop_ _publ_author_name 'Wu, Zhi-Yong' 'Xu, Duan-Jun' 'Luo, Yue' 'Wu, Jing-Yun' 'Chiang, Michael Y.' _publ_section_title ; (2,2'-Diamino-4,4'-bi-1,3-thiazole-\k^2^N^3^,N^3'^)(oxydiacetato-\k^3^O,O',O'')copper(II) monohydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m307 _journal_page_last m309 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.640 _cell_angle_beta 62.330 _cell_angle_gamma 71.740 _cell_length_a 9.6880 _cell_length_b 9.7200 _cell_length_c 9.8310 _exptl_crystal_F_000 418.00 _reflns_d_resolution_high 0.8111 _[local]_cod_data_source_file fr1428Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PZ10 in space group P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.93 _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 0 844.71 999.29 25.81 o 2 0 0 23687.78 26570.71 659.43 o 3 0 0 9408.82 10864.65 271.74 o 4 0 0 479.07 580.65 23.95 o 5 0 0 641.75 693.22 23.14 o 6 0 0 442.06 490.44 19.70 o 7 0 0 109.83 108.39 7.04 o 8 0 0 256.65 282.96 24.11 o 9 0 0 25.15 -3.52 14.59 o 10 0 0 16.65 -3.71 14.37 o -10 1 0 42.27 31.22 23.55 o -9 1 0 37.59 11.59 19.93 o -8 1 0 566.50 586.52 34.98 o -7 1 0 84.01 99.35 9.50 o -6 1 0 455.13 440.37 26.94 o -5 1 0 1640.76 1896.42 73.92 o -4 1 0 550.55 614.22 28.72 o -3 1 0 5228.51 5839.98 208.82 o -2 1 0 5004.65 5696.52 202.50 o -1 1 0 5070.66 5157.59 182.32 o 0 1 0 4492.42 4435.58 156.29 o 1 1 0 2348.45 2346.15 83.80 o 2 1 0 468.51 507.50 22.13 o 3 1 0 1044.63 1195.03 46.63 o 4 1 0 3538.66 3931.17 143.14 o 5 1 0 762.32 854.68 37.62 o 6 1 0 428.12 462.61 26.46 o 7 1 0 74.34 100.58 9.47 o 8 1 0 19.59 26.83 19.07 o 9 1 0 91.69 108.51 11.11 o 10 1 0 49.07 36.86 11.46 o -9 2 0 23.65 -9.87 20.93 o -8 2 0 4.20 12.83 16.55 o -7 2 0 207.87 227.70 16.70 o -6 2 0 110.16 120.73 9.37 o -5 2 0 848.63 917.10 40.52 o -4 2 0 1241.42 1235.60 50.39 o -3 2 0 4915.98 5539.75 198.87 o -2 2 0 300.07 271.78 15.83 o -1 2 0 200.49 168.42 11.66 o 0 2 0 3959.46 3876.98 137.91 o 1 2 0 2247.86 2160.92 78.31 o 2 2 0 245.50 208.05 14.28 o 3 2 0 4117.85 4272.21 154.03 o 4 2 0 161.20 133.77 9.06 o 5 2 0 268.15 320.95 20.37 o 6 2 0 42.81 22.31 14.62 o 7 2 0 264.79 272.33 17.98 o 8 2 0 9.92 20.79 16.63 o 9 2 0 177.07 179.75 13.09 o 10 2 0 14.52 32.39 20.41 o -9 3 0 101.04 100.04 11.78 o -8 3 0 35.24 21.40 20.83 o -7 3 0 277.16 280.16 19.45 o -6 3 0 42.92 45.08 8.11 o -5 3 0 963.58 1026.09 45.27 o -4 3 0 1.00 -4.03 12.44 o -3 3 0 30.20 32.41 5.76 o -2 3 0 5.61 19.02 9.60 o -1 3 0 9.89 0.26 9.41 o 0 3 0 30.90 38.72 4.94 o 1 3 0 687.54 731.55 29.95 o 2 3 0 224.49 198.13 11.34 o 3 3 0 1140.81 1131.63 45.14 o 4 3 0 194.10 219.17 12.96 o 5 3 0 1111.39 1149.03 48.32 o 6 3 0 229.39 264.80 16.09 o 7 3 0 67.64 73.91 9.35 o 8 3 0 368.17 416.45 29.41 o 9 3 0 3.22 10.02 19.00 o 10 3 0 118.61 128.16 13.07 o -9 4 0 0.61 5.55 21.11 o -8 4 0 4.27 0.80 19.37 o -7 4 0 3.68 -1.19 17.26 o -6 4 0 56.13 54.05 8.87 o -5 4 0 103.83 101.36 9.36 o -4 4 0 1118.64 1199.65 50.68 o -3 4 0 490.41 484.60 25.40 o -2 4 0 620.14 622.71 28.75 o -1 4 0 4016.78 4116.17 149.01 o 0 4 0 2111.32 2208.66 81.90 o 1 4 0 238.43 222.11 14.64 o 2 4 0 8428.62 8732.12 310.52 o 3 4 0 3158.20 3176.59 117.12 o 4 4 0 3663.14 3632.19 134.07 o 5 4 0 1618.47 1669.40 67.12 o 6 4 0 36.24 45.13 7.99 o 7 4 0 893.50 904.28 44.36 o 8 4 0 39.43 42.91 9.95 o 9 4 0 112.32 107.08 11.58 o 10 4 0 120.23 107.95 12.86 o -8 5 0 4.91 37.00 19.32 o -7 5 0 49.92 32.60 19.20 o -6 5 0 404.86 408.61 28.37 o -5 5 0 29.10 39.17 8.08 o -4 5 0 905.38 899.55 41.68 o -3 5 0 943.92 986.21 43.44 o -2 5 0 56.46 45.03 6.29 o -1 5 0 1546.96 1592.09 62.12 o 0 5 0 71.89 83.97 6.44 o 1 5 0 57.25 49.84 5.84 o 2 5 0 371.00 450.80 23.35 o 3 5 0 379.55 388.34 22.64 o 4 5 0 1634.79 1600.64 64.47 o 5 5 0 505.24 483.16 28.07 o 6 5 0 1918.77 1894.81 77.18 o 7 5 0 4.24 9.56 17.56 o 8 5 0 1095.89 1047.31 51.18 o 9 5 0 37.42 27.24 22.20 o 10 5 0 4.93 28.20 21.72 o -7 6 0 3.60 -9.71 19.95 o -6 6 0 0.13 -3.43 17.98 o -5 6 0 29.28 6.14 17.79 o -4 6 0 54.92 29.33 16.37 o -3 6 0 575.62 599.71 31.81 o -2 6 0 462.85 402.86 24.90 o -1 6 0 971.37 1004.49 43.35 o 0 6 0 1993.59 1863.99 72.33 o 1 6 0 26.53 12.15 12.19 o 2 6 0 293.40 279.03 19.32 o 3 6 0 2525.09 2379.20 91.34 o 4 6 0 14.07 13.64 14.64 o 5 6 0 1342.66 1270.49 55.12 o 6 6 0 551.97 505.19 32.07 o 7 6 0 387.48 374.06 22.02 o 8 6 0 251.52 225.82 16.69 o 9 6 0 0.23 10.85 20.57 o -6 7 0 49.07 50.24 10.38 o -5 7 0 203.82 192.73 14.34 o -4 7 0 2.58 19.10 15.47 o -3 7 0 177.99 163.80 12.18 o -2 7 0 526.17 467.09 27.72 o -1 7 0 194.37 202.78 14.01 o 0 7 0 198.61 200.99 13.16 o 1 7 0 221.73 206.85 13.84 o 2 7 0 80.27 77.79 8.02 o 3 7 0 249.62 265.81 16.45 o 4 7 0 71.22 85.04 8.74 o 5 7 0 7.76 -1.25 16.55 o 6 7 0 22.81 32.76 17.44 o 7 7 0 340.86 352.80 22.24 o 8 7 0 1.16 -20.42 21.30 o 9 7 0 134.56 109.05 13.32 o -5 8 0 9.52 7.11 18.99 o -4 8 0 15.07 -3.19 17.98 o -3 8 0 0.45 -4.44 16.77 o -2 8 0 44.76 46.45 8.62 o -1 8 0 550.55 522.06 30.91 o 0 8 0 577.91 528.99 30.44 o 1 8 0 654.86 641.78 33.58 o 2 8 0 1.86 -15.74 15.74 o 3 8 0 344.53 332.23 24.81 o 4 8 0 5.20 15.00 15.49 o 5 8 0 51.71 55.88 9.22 o 6 8 0 98.95 121.47 10.97 o 7 8 0 61.86 45.58 10.84 o 8 8 0 10.89 20.47 20.27 o -4 9 0 67.40 61.69 10.90 o -3 9 0 9.03 23.70 17.73 o -2 9 0 281.47 292.97 19.42 o -1 9 0 47.41 60.12 9.04 o 0 9 0 60.49 54.26 8.72 o 1 9 0 153.81 150.89 10.91 o 2 9 0 74.21 60.77 9.39 o 3 9 0 175.20 173.77 11.85 o 4 9 0 223.87 205.42 14.81 o 5 9 0 135.50 141.82 11.50 o 6 9 0 2.18 22.46 18.91 o 7 9 0 106.29 107.79 11.99 o -2 10 0 0.72 32.97 17.69 o -1 10 0 158.20 171.25 12.36 o 0 10 0 198.76 221.11 15.15 o 1 10 0 37.49 19.27 19.55 o 2 10 0 840.39 873.29 45.17 o 3 10 0 3.52 17.20 18.24 o 4 10 0 294.40 314.96 21.64 o 5 10 0 176.51 165.38 12.98 o 6 10 0 0.39 1.35 21.89 o 1 11 0 8.75 18.02 18.35 o 2 11 0 47.28 61.32 10.61 o 3 11 0 14.24 14.41 21.43 o -4 -10 1 42.69 36.40 22.52 o -3 -10 1 16.65 26.39 13.45 o -2 -10 1 152.16 143.70 12.22 o -1 -10 1 92.00 75.29 10.55 o 0 -10 1 37.60 21.11 17.76 o 1 -10 1 393.32 397.11 24.16 o 2 -10 1 2.12 18.53 18.71 o -6 -9 1 14.24 38.84 20.88 o -5 -9 1 575.20 568.48 37.89 o -4 -9 1 247.53 226.62 16.20 o -3 -9 1 111.45 129.99 11.06 o -2 -9 1 491.66 487.73 30.34 o -1 -9 1 17.75 20.10 17.37 o 0 -9 1 52.05 55.21 8.83 o 1 -9 1 261.07 244.96 18.08 o 2 -9 1 10.52 5.86 16.91 o 3 -9 1 77.50 91.30 10.33 o 4 -9 1 3.08 3.04 19.13 o -7 -8 1 6.17 16.61 14.41 o -6 -8 1 399.51 368.36 23.61 o -5 -8 1 51.86 30.37 20.45 o -4 -8 1 425.09 409.03 29.35 o -3 -8 1 230.62 257.04 17.76 o -2 -8 1 342.12 340.86 24.13 o -1 -8 1 9.88 16.24 7.59 o 0 -8 1 32.02 30.50 16.07 o 1 -8 1 0.51 -15.35 15.35 o 2 -8 1 486.69 449.91 28.81 o 3 -8 1 18.69 3.64 17.34 o 4 -8 1 216.01 219.01 15.57 o 5 -8 1 129.32 123.92 11.95 o -8 -7 1 69.44 47.51 11.69 o -7 -7 1 569.42 497.40 35.92 o -6 -7 1 624.64 649.28 37.70 o -5 -7 1 197.76 185.48 13.73 o -4 -7 1 541.49 576.45 32.86 o -3 -7 1 4.19 -4.84 15.79 o -2 -7 1 442.72 476.77 27.71 o -1 -7 1 2.22 -12.82 14.26 o 0 -7 1 12.80 21.64 12.67 o 1 -7 1 111.46 117.40 8.99 o 2 -7 1 2.67 -0.72 14.45 o 3 -7 1 63.58 52.68 8.57 o 4 -7 1 102.84 106.39 10.15 o 5 -7 1 7.35 19.20 16.76 o 6 -7 1 78.27 73.31 11.03 o 7 -7 1 12.30 14.31 21.14 o -9 -6 1 19.04 22.44 22.70 o -8 -6 1 0.53 17.88 21.18 o -7 -6 1 8.02 -14.99 18.78 o -6 -6 1 66.11 63.26 9.69 o -5 -6 1 31.08 28.08 8.62 o -4 -6 1 343.23 318.30 23.95 o -3 -6 1 1420.30 1403.18 58.90 o -2 -6 1 957.89 887.37 40.43 o -1 -6 1 464.43 435.26 24.54 o 0 -6 1 621.38 588.14 29.62 o 1 -6 1 20.85 11.89 12.92 o 2 -6 1 7.51 -14.64 14.64 o 3 -6 1 467.80 479.64 27.40 o 4 -6 1 511.46 511.05 29.58 o 5 -6 1 669.01 604.77 34.87 o 6 -6 1 278.75 266.39 19.86 o 7 -6 1 21.09 19.51 21.40 o -9 -5 1 297.32 303.50 22.81 o -8 -5 1 184.83 196.53 13.76 o -7 -5 1 59.80 47.94 10.25 o -6 -5 1 433.17 433.52 28.45 o -5 -5 1 635.23 612.33 33.39 o -4 -5 1 10.90 21.99 14.42 o -3 -5 1 2627.88 2530.54 96.86 o -2 -5 1 410.87 412.25 22.94 o -1 -5 1 266.35 215.19 12.66 o 0 -5 1 2895.10 3011.57 111.55 o 1 -5 1 35.84 42.75 5.95 o 2 -5 1 323.98 329.81 20.89 o 3 -5 1 179.18 177.01 12.81 o 4 -5 1 38.55 21.02 11.05 o 5 -5 1 64.29 55.09 9.04 o 6 -5 1 66.42 77.07 9.14 o 7 -5 1 124.48 132.90 11.39 o 8 -5 1 11.52 32.16 19.96 o -9 -4 1 171.92 149.94 13.34 o -8 -4 1 37.19 34.88 20.23 o -7 -4 1 476.98 475.71 31.36 o -6 -4 1 5.18 1.81 16.48 o -5 -4 1 9.96 7.54 14.48 o -4 -4 1 353.62 370.83 22.81 o -3 -4 1 553.86 605.58 29.17 o -2 -4 1 246.55 214.18 12.95 o -1 -4 1 5368.25 5332.46 191.83 o 0 -4 1 138.00 132.26 9.58 o 1 -4 1 7700.45 8188.71 291.69 o 2 -4 1 28.07 33.04 5.69 o 3 -4 1 2497.76 2501.73 94.58 o 4 -4 1 2526.00 2520.04 96.55 o 5 -4 1 6.81 13.22 14.82 o 6 -4 1 1258.94 1271.35 56.47 o 7 -4 1 431.45 409.08 30.13 o 8 -4 1 82.52 70.59 10.35 o 9 -4 1 193.95 166.52 13.82 o -9 -3 1 110.82 106.10 12.18 o -8 -3 1 338.53 355.12 21.72 o -7 -3 1 649.77 664.16 37.12 o -6 -3 1 27.56 0.49 17.11 o -5 -3 1 527.13 514.51 28.57 o -4 -3 1 690.88 645.78 31.18 o -3 -3 1 362.73 363.86 21.01 o -2 -3 1 1589.30 1546.50 59.74 o -1 -3 1 1439.33 1446.74 55.46 o 0 -3 1 6106.60 6058.75 215.77 o 1 -3 1 6603.77 6904.45 245.66 o 2 -3 1 640.58 604.57 27.10 o 3 -3 1 1999.66 1940.70 74.14 o 4 -3 1 222.20 228.94 13.91 o 5 -3 1 180.18 154.47 10.98 o 6 -3 1 2.99 -15.76 15.76 o 7 -3 1 0.33 -0.70 16.50 o 8 -3 1 132.13 119.31 11.63 o 9 -3 1 20.63 0.63 19.99 o -10 -2 1 64.25 77.56 11.34 o -9 -2 1 101.26 103.69 12.08 o -8 -2 1 96.49 97.98 10.86 o -7 -2 1 13.74 17.73 17.87 o -6 -2 1 189.13 203.88 15.08 o -5 -2 1 63.91 41.17 7.24 o -4 -2 1 735.68 756.84 34.19 o -3 -2 1 1338.46 1327.86 52.45 o -2 -2 1 298.46 282.82 16.69 o -1 -2 1 1858.55 1754.66 65.35 o 0 -2 1 6842.69 6237.86 221.07 o 1 -2 1 1928.49 1872.74 68.88 o 2 -2 1 2871.47 2601.13 95.18 o 3 -2 1 0.90 -6.04 11.03 o 4 -2 1 1361.59 1311.16 52.66 o 5 -2 1 682.19 672.75 32.87 o 6 -2 1 23.82 9.86 15.22 o 7 -2 1 181.88 190.26 13.19 o 8 -2 1 269.98 270.26 18.96 o 9 -2 1 41.41 38.36 10.09 o 10 -2 1 23.09 20.74 21.18 o -10 -1 1 6.56 -22.64 22.64 o -9 -1 1 86.82 74.69 11.47 o -8 -1 1 38.94 19.15 18.00 o -7 -1 1 263.19 257.67 18.02 o -6 -1 1 868.64 959.53 44.44 o -5 -1 1 36.60 27.78 14.13 o -4 -1 1 2375.50 2449.12 92.30 o -3 -1 1 554.84 535.17 25.66 o -2 -1 1 598.93 596.79 26.29 o -1 -1 1 568.53 566.58 23.74 o 0 -1 1 1020.84 985.44 36.98 o 1 -1 1 2385.66 2279.41 82.24 o 2 -1 1 709.90 666.59 27.89 o 3 -1 1 16.70 23.47 5.53 o 4 -1 1 2224.27 2419.91 90.59 o 5 -1 1 1718.23 1983.99 76.89 o 6 -1 1 41.16 40.04 7.43 o 7 -1 1 32.99 47.94 8.27 o 8 -1 1 98.75 119.95 10.51 o 9 -1 1 73.24 77.07 10.47 o 10 -1 1 0.25 1.36 20.80 o -9 0 1 96.86 95.08 14.52 o -8 0 1 55.65 36.80 8.55 o -7 0 1 331.76 352.65 24.82 o -6 0 1 71.62 73.77 5.99 o -5 0 1 1074.33 1115.50 33.68 o -4 0 1 148.82 150.26 19.37 o -3 0 1 3865.13 4407.03 112.49 o -2 0 1 403.11 490.53 15.90 o -1 0 1 73.52 85.82 3.85 o 0 0 1 2680.59 2534.99 63.59 o 1 0 1 3157.61 3090.64 77.51 o 2 0 1 4335.81 4615.54 116.01 o 3 0 1 23198.06 25523.95 634.25 o 4 0 1 37.47 36.32 4.24 o 5 0 1 9807.51 11005.93 276.92 o 6 0 1 2513.09 2707.27 73.01 o 7 0 1 9.98 7.76 11.76 o 8 0 1 1738.25 1784.62 52.92 o 9 0 1 132.39 132.60 8.24 o 10 0 1 29.89 11.95 15.88 o -9 1 1 40.80 17.07 21.84 o -8 1 1 280.56 286.31 19.79 o -7 1 1 15.02 14.95 16.71 o -6 1 1 377.96 417.83 26.63 o -5 1 1 702.32 713.54 34.50 o -4 1 1 54.50 59.64 6.55 o -3 1 1 1819.99 1835.23 69.54 o -2 1 1 1.19 -4.65 9.90 o -1 1 1 1005.07 1030.00 38.93 o 0 1 1 6670.54 6528.10 229.83 o 1 1 1 99.68 109.16 6.59 o 2 1 1 47.00 56.62 4.51 o 3 1 1 24313.63 27289.79 958.56 o 4 1 1 139.74 172.72 11.32 o 5 1 1 3626.84 3890.11 142.63 o 6 1 1 486.73 516.20 27.93 o 7 1 1 956.18 1031.36 47.04 o 8 1 1 0.68 0.69 16.77 o 9 1 1 165.57 161.36 12.69 o 10 1 1 16.94 25.49 20.69 o -9 2 1 85.67 66.99 11.32 o -8 2 1 5.20 17.52 16.66 o -7 2 1 10.40 9.26 16.34 o -6 2 1 40.84 37.66 8.19 o -5 2 1 201.33 213.58 14.41 o -4 2 1 782.34 868.23 38.01 o -3 2 1 1.97 -4.12 10.68 o -2 2 1 898.95 936.46 37.60 o -1 2 1 561.25 492.19 21.60 o 0 2 1 3302.14 3430.28 122.33 o 1 2 1 1647.63 1793.28 65.00 o 2 2 1 38.59 52.30 4.91 o 3 2 1 4.69 -10.55 10.55 o 4 2 1 2831.17 3054.00 112.14 o 5 2 1 38.93 32.22 6.38 o 6 2 1 1819.71 1961.50 76.99 o 7 2 1 1033.03 1085.87 48.46 o 8 2 1 420.03 442.32 29.06 o 9 2 1 371.16 394.47 29.22 o 10 2 1 21.14 33.02 21.40 o -9 3 1 27.94 8.50 22.73 o -8 3 1 88.48 90.92 10.72 o -7 3 1 119.36 94.28 10.28 o -6 3 1 22.35 6.57 17.10 o -5 3 1 87.42 96.54 8.58 o -4 3 1 636.48 665.16 32.58 o -3 3 1 75.84 79.12 6.69 o -2 3 1 400.40 367.89 19.49 o -1 3 1 2262.65 2420.83 88.77 o 0 3 1 2361.65 2384.77 86.87 o 1 3 1 368.18 379.15 17.66 o 2 3 1 55.63 36.59 5.17 o 3 3 1 778.04 794.86 33.21 o 4 3 1 14.10 -0.18 11.79 o 5 3 1 2.21 -2.39 12.40 o 6 3 1 579.54 578.70 30.33 o 7 3 1 28.31 9.77 17.29 o 8 3 1 712.15 721.77 38.57 o 9 3 1 1.06 -19.36 19.36 o 10 3 1 152.94 160.48 12.87 o -8 4 1 84.73 82.57 11.68 o -7 4 1 6.00 6.26 17.43 o -6 4 1 4.99 8.77 17.14 o -5 4 1 9.58 15.38 15.08 o -4 4 1 47.73 42.61 7.14 o -3 4 1 35.89 45.58 6.42 o -2 4 1 789.28 802.02 34.86 o -1 4 1 391.77 389.97 20.01 o 0 4 1 523.63 474.46 22.26 o 1 4 1 1365.17 1450.09 55.30 o 2 4 1 2106.24 2105.10 78.31 o 3 4 1 23.03 5.80 10.86 o 4 4 1 3261.35 3449.81 126.94 o 5 4 1 2532.07 2729.17 103.07 o 6 4 1 34.20 42.68 7.64 o 7 4 1 2158.70 2354.22 93.04 o 8 4 1 779.41 821.43 42.27 o 9 4 1 169.45 189.66 13.11 o 10 4 1 249.96 255.00 17.81 o -8 5 1 25.46 7.07 23.81 o -7 5 1 256.79 221.56 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