#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:06:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180963 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/43/2204344.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_2204344_Fobs loop_ _publ_author_name 'Liu, Bing-Xin' 'Tian, Yi-Guang' 'Xu, Duan-Jun' _publ_section_title ; Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole)(oxydiacetato-\k^3^O,O',O'')cadmium(II) trihydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1453 _journal_page_last m1455 _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 81.478 _cell_angle_beta 86.528 _cell_angle_gamma 89.760 _cell_length_a 7.1804 _cell_length_b 9.8372 _cell_length_c 12.6069 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.8333 _cod_data_source_file hb6091Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 93m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.42 _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 1241.45 1369.38 19.12 o 2 0 0 3238.80 3398.91 45.62 o 3 0 0 687.89 722.57 21.34 o 4 0 0 1205.19 1211.04 25.04 o 5 0 0 430.85 375.78 14.23 o 6 0 0 0.00 4.75 5.15 o 7 0 0 1574.08 1527.98 47.40 o 8 0 0 92.66 102.10 19.48 o -8 1 0 0.25 14.55 7.67 o -7 1 0 632.10 585.09 28.13 o -6 1 0 14.23 19.06 6.36 o -5 1 0 3371.27 3399.65 55.85 o -4 1 0 1089.52 1041.90 23.01 o -3 1 0 11.75 12.96 4.17 o -2 1 0 171.80 166.71 6.36 o -1 1 0 663.77 741.21 12.57 o 0 1 0 14260.26 13882.90 165.71 o 1 1 0 0.25 -1.24 1.24 o 2 1 0 40972.51 40119.48 468.44 o 3 1 0 6274.40 6684.11 86.77 o 4 1 0 2785.72 3017.10 47.74 o 5 1 0 459.39 435.70 15.33 o 6 1 0 619.45 632.29 20.57 o 7 1 0 167.65 184.02 23.64 o 8 1 0 110.29 135.71 25.73 o -8 2 0 0.02 2.30 7.06 o -7 2 0 426.71 491.92 26.30 o -6 2 0 1230.11 1219.24 47.91 o -5 2 0 1244.08 1233.53 28.24 o -4 2 0 147.03 170.84 9.31 o -3 2 0 4790.30 5021.56 68.84 o -2 2 0 6390.50 6752.67 85.76 o -1 2 0 1930.20 2144.23 31.04 o 0 2 0 6066.83 6485.93 79.09 o 1 2 0 1879.00 1885.38 27.08 o 2 2 0 7013.75 7186.08 89.94 o 3 2 0 2802.86 2995.32 44.93 o 4 2 0 7749.82 8218.03 121.72 o 5 2 0 1079.51 1054.54 25.66 o 6 2 0 566.05 555.65 19.25 o 7 2 0 298.38 344.48 34.29 o 8 2 0 349.88 417.20 40.30 o -8 3 0 124.79 124.35 26.18 o -7 3 0 671.74 695.86 32.16 o -6 3 0 405.36 401.54 22.03 o -5 3 0 2078.31 2064.41 51.37 o -4 3 0 5301.29 5539.47 78.79 o -3 3 0 657.85 606.38 15.96 o -2 3 0 1878.91 1872.22 31.19 o -1 3 0 3262.34 3335.16 46.73 o 0 3 0 6170.12 6426.11 80.94 o 1 3 0 217.06 191.32 6.25 o 2 3 0 3186.63 3365.76 47.44 o 3 3 0 10093.73 10681.31 162.22 o 4 3 0 398.60 418.24 13.96 o 5 3 0 377.45 378.58 16.80 o 6 3 0 922.24 879.34 32.61 o 7 3 0 425.45 458.76 37.74 o 8 3 0 0.12 -2.68 8.73 o -8 4 0 75.42 95.45 24.43 o -7 4 0 47.58 36.20 9.97 o -6 4 0 120.40 122.56 19.28 o -5 4 0 1069.33 1126.27 47.58 o -4 4 0 2794.51 2797.64 55.34 o -3 4 0 721.28 664.37 17.78 o -2 4 0 13808.11 14295.39 175.44 o -1 4 0 809.91 833.87 18.38 o 0 4 0 3989.86 4025.71 55.74 o 1 4 0 59.77 61.13 4.44 o 2 4 0 2554.02 2696.20 40.35 o 3 4 0 3171.70 3190.31 67.02 o 4 4 0 134.89 145.34 29.12 o 5 4 0 5017.21 5075.80 99.58 o 6 4 0 0.12 1.65 5.50 o 7 4 0 182.92 231.78 31.98 o 8 4 0 3.44 20.98 14.24 o -7 5 0 609.19 667.73 49.88 o -6 5 0 0.37 11.87 6.36 o -5 5 0 132.21 132.51 14.35 o -4 5 0 1071.95 1101.82 27.00 o -3 5 0 131.84 140.51 9.36 o -2 5 0 6371.26 6749.81 92.16 o -1 5 0 218.70 208.17 11.37 o 0 5 0 7693.95 8152.07 105.62 o 1 5 0 331.44 337.71 10.47 o 2 5 0 351.17 311.50 9.37 o 3 5 0 818.92 748.95 26.97 o 4 5 0 5.33 -1.82 4.44 o 5 5 0 1073.11 1067.91 54.54 o 6 5 0 240.71 236.94 20.45 o 7 5 0 355.08 400.52 26.27 o -7 6 0 290.67 250.12 34.70 o -6 6 0 265.63 337.37 35.75 o -5 6 0 1672.15 1743.14 49.43 o -4 6 0 490.22 489.81 31.80 o -3 6 0 0.12 10.12 4.21 o -2 6 0 3074.82 2993.34 50.47 o -1 6 0 984.96 1014.34 24.14 o 0 6 0 7549.84 7818.79 104.23 o 1 6 0 47.17 49.63 6.22 o 2 6 0 2096.54 2064.50 50.42 o 3 6 0 1167.07 1106.26 35.67 o 4 6 0 133.18 109.31 13.49 o 5 6 0 883.74 867.74 47.79 o 6 6 0 416.35 477.24 47.93 o 7 6 0 148.68 168.20 20.74 o -5 7 0 949.99 934.36 53.49 o -4 7 0 13.31 22.31 7.12 o -3 7 0 307.60 290.91 14.29 o -2 7 0 1665.27 1505.48 44.58 o -1 7 0 0.01 -3.23 3.23 o 0 7 0 2970.14 3076.07 51.54 o 1 7 0 2743.21 2439.91 169.62 o 2 7 0 2312.49 2253.75 56.24 o 3 7 0 454.85 485.79 49.05 o 4 7 0 416.62 382.17 23.19 o 5 7 0 394.87 385.88 24.59 o 6 7 0 76.77 78.50 13.86 o -5 8 0 715.16 757.95 48.90 o -4 8 0 405.89 401.42 33.16 o -3 8 0 121.04 135.85 14.57 o -2 8 0 413.91 429.57 17.72 o -1 8 0 75.47 72.26 9.20 o 0 8 0 82.37 78.02 14.16 o 1 8 0 724.93 728.69 30.10 o 2 8 0 949.90 866.46 33.92 o 3 8 0 1797.77 1627.68 49.75 o 4 8 0 172.41 168.04 18.67 o 5 8 0 630.69 559.46 29.91 o 6 8 0 8.50 12.39 8.60 o -5 9 0 207.63 222.12 30.84 o -4 9 0 397.89 357.54 34.74 o -3 9 0 394.27 409.63 22.61 o -2 9 0 2508.65 2435.56 79.26 o -1 9 0 0.91 -3.66 6.40 o 0 9 0 18.91 19.32 8.27 o 1 9 0 426.70 429.50 24.57 o 2 9 0 4.00 9.11 6.59 o 3 9 0 358.06 371.73 25.54 o 4 9 0 24.26 33.65 10.27 o 5 9 0 406.52 473.96 29.91 o -4 10 0 629.99 667.85 45.29 o -3 10 0 0.06 8.16 10.71 o -2 10 0 1229.79 1201.08 59.66 o -1 10 0 66.76 91.96 14.69 o 0 10 0 1059.46 1083.66 41.76 o 1 10 0 426.11 436.00 28.18 o 2 10 0 49.48 62.47 13.10 o 3 10 0 480.81 518.93 62.80 o 4 10 0 449.26 446.70 32.69 o -2 11 0 909.04 959.73 55.64 o -1 11 0 45.47 37.74 16.11 o 0 11 0 876.89 948.78 40.85 o 1 11 0 251.53 254.76 24.47 o 2 11 0 84.17 107.95 16.88 o -2 -11 1 406.08 497.02 32.58 o -1 -11 1 424.22 442.79 56.63 o 0 -11 1 460.12 566.80 44.48 o 1 -11 1 230.30 253.08 32.87 o 2 -11 1 144.85 153.12 27.68 o -4 -10 1 0.02 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1157.57 1118.88 39.93 o -3 -7 1 34.36 35.18 8.35 o -2 -7 1 2065.99 2005.25 51.87 o -1 -7 1 343.18 319.26 18.96 o 0 -7 1 1274.71 1197.66 27.58 o 1 -7 1 1947.59 1909.81 38.26 o 2 -7 1 2196.75 2100.26 56.08 o 3 -7 1 775.43 776.60 29.55 o 4 -7 1 1017.68 919.27 33.67 o 5 -7 1 567.78 549.14 40.75 o 6 -7 1 424.38 417.08 40.71 o -7 -6 1 144.72 135.14 28.53 o -6 -6 1 412.29 420.07 26.28 o -5 -6 1 216.16 200.86 18.57 o -4 -6 1 573.36 583.37 26.63 o -3 -6 1 1806.22 1665.95 53.73 o -2 -6 1 2984.75 2986.72 64.58 o -1 -6 1 703.46 708.83 18.54 o 0 -6 1 502.20 506.59 15.77 o 1 -6 1 1498.38 1447.83 40.14 o 2 -6 1 1.79 5.93 3.75 o 3 -6 1 1194.09 1169.27 28.13 o 4 -6 1 2384.44 2428.34 46.27 o 5 -6 1 191.09 203.89 27.03 o 6 -6 1 1171.95 1123.20 61.77 o 7 -6 1 38.00 52.48 18.22 o -7 -5 1 478.98 589.04 51.54 o -6 -5 1 557.68 546.42 27.89 o -5 -5 1 193.10 203.82 17.75 o -4 -5 1 811.50 832.04 30.60 o -3 -5 1 202.63 211.84 15.35 o -2 -5 1 2582.86 2569.51 41.56 o -1 -5 1 888.64 769.86 18.14 o 0 -5 1 1721.92 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