#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/78/2207872.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_2207872_Fobs loop_ _publ_author_name 'Liu, Bing-Xin' 'Yu, Jian-Yong' 'Xu, Duan-Jun' _publ_section_title ; (2,2'-Diamino-4,4'-bi-1,3-thiazole-\k^2^N,N')bis(glycinato-\k^2^N,O)zinc(II) dihydrate ; _journal_coeditor_code SG6043 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m67 _journal_page_last m68 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.365 _cell_angle_gamma 90.000 _cell_length_a 13.1211 _cell_length_b 9.0063 _cell_length_c 14.1244 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file sg6043Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yu557' _shelx_refln_list_code 4 _shelx_f_calc_maximum 344.29 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 22278.39 20930.37 265.86 o 4 0 0 6321.35 6254.97 65.55 o 6 0 0 4583.20 4101.66 43.13 o 8 0 0 12111.44 11288.90 156.08 o 10 0 0 475.81 567.37 13.84 o 12 0 0 486.47 478.81 21.18 o 14 0 0 3587.90 3542.09 86.05 o 16 0 0 963.54 938.33 36.24 o 1 1 0 6946.14 7174.39 134.83 o 3 1 0 9248.43 9831.35 118.95 o 5 1 0 1498.92 1580.74 17.14 o 7 1 0 4478.71 4579.67 40.82 o 9 1 0 421.23 457.68 10.50 o 11 1 0 9.51 11.69 5.19 o 13 1 0 334.25 312.59 22.10 o 15 1 0 36.17 31.91 6.90 o 0 2 0 3917.94 3530.19 67.69 o 2 2 0 4593.79 4914.38 94.03 o 4 2 0 2170.43 1954.51 18.51 o 6 2 0 8920.54 8907.10 69.39 o 8 2 0 8051.72 7877.35 62.77 o 10 2 0 501.80 557.10 10.75 o 12 2 0 1714.71 1737.53 27.07 o 14 2 0 2933.37 2891.66 52.00 o 16 2 0 1627.35 1557.69 35.30 o 1 3 0 12671.59 12796.09 121.22 o 3 3 0 4094.80 4365.59 43.63 o 5 3 0 209.94 251.52 3.73 o 7 3 0 13186.88 13429.68 108.68 o 9 3 0 7485.49 7579.57 79.83 o 11 3 0 22.53 38.58 5.80 o 13 3 0 0.11 3.39 3.91 o 15 3 0 1980.36 2097.89 42.44 o 0 4 0 6341.02 6112.77 54.06 o 2 4 0 915.61 831.25 9.20 o 4 4 0 4161.96 4166.39 35.10 o 6 4 0 759.66 642.45 8.24 o 8 4 0 467.27 443.24 8.48 o 10 4 0 2634.98 2567.27 35.43 o 12 4 0 788.75 766.61 19.52 o 14 4 0 402.26 456.40 17.02 o 16 4 0 11.99 18.64 11.15 o 1 5 0 12223.10 12720.24 82.44 o 3 5 0 4325.41 4213.18 37.64 o 5 5 0 65.63 96.84 3.48 o 7 5 0 3376.09 3140.13 36.39 o 9 5 0 36.13 42.14 5.87 o 11 5 0 993.49 1010.91 24.61 o 13 5 0 1109.40 1174.99 28.44 o 15 5 0 692.23 691.75 33.32 o 0 6 0 933.63 960.32 13.03 o 2 6 0 1934.03 1975.68 20.63 o 4 6 0 2204.72 2167.79 25.65 o 6 6 0 1324.49 1424.79 18.43 o 8 6 0 228.22 236.41 11.22 o 10 6 0 205.20 216.32 11.62 o 12 6 0 2258.68 2449.03 47.11 o 14 6 0 37.52 43.14 8.58 o 1 7 0 2494.80 2541.80 44.72 o 3 7 0 4484.34 4460.12 46.03 o 5 7 0 4012.94 3987.34 45.09 o 7 7 0 147.23 153.38 9.33 o 9 7 0 869.05 928.72 23.83 o 11 7 0 1144.35 1164.22 28.71 o 13 7 0 702.47 705.34 27.57 o 0 8 0 818.60 703.52 26.74 o 2 8 0 94.67 102.40 12.37 o 4 8 0 12.42 13.52 4.00 o 6 8 0 31.77 18.62 6.22 o 8 8 0 510.02 552.21 26.73 o 10 8 0 101.23 107.60 9.99 o 12 8 0 53.81 59.55 9.27 o 1 9 0 927.76 920.34 23.54 o 3 9 0 4116.44 4248.69 69.88 o 5 9 0 1444.45 1430.73 45.64 o 7 9 0 249.65 272.68 19.01 o 9 9 0 702.37 719.74 22.90 o 0 10 0 909.84 900.98 34.63 o 2 10 0 275.88 298.97 13.84 o 4 10 0 521.35 614.93 28.81 o 6 10 0 56.73 77.46 13.65 o 8 10 0 16.99 24.15 11.21 o 1 11 0 338.81 343.53 15.70 o 3 11 0 347.26 348.58 16.45 o 5 11 0 1133.18 1112.31 42.62 o -15 1 1 992.04 982.99 25.50 o -13 1 1 5479.86 5197.08 81.82 o -11 1 1 1022.89 995.24 13.80 o -9 1 1 248.11 248.91 5.67 o -7 1 1 7051.59 6979.72 60.60 o -5 1 1 25247.03 25673.02 213.24 o -3 1 1 59.93 88.41 3.83 o -1 1 1 8245.92 8629.55 190.24 o 1 1 1 21218.93 21011.77 350.60 o 3 1 1 3567.99 3753.28 35.38 o 5 1 1 6223.59 6229.36 52.33 o 7 1 1 2953.39 2703.93 25.43 o 9 1 1 6349.49 6185.24 59.43 o 11 1 1 2987.31 2949.50 39.49 o 13 1 1 1728.29 1636.85 33.35 o 15 1 1 559.70 544.77 18.51 o -16 2 1 23.04 15.17 6.54 o -14 2 1 161.07 154.03 10.05 o -12 2 1 1831.54 1865.87 25.73 o -10 2 1 361.01 345.39 7.16 o -8 2 1 480.26 539.51 7.77 o -6 2 1 2281.85 2113.46 18.12 o -4 2 1 727.55 577.35 6.05 o -2 2 1 2691.57 3103.89 50.52 o 0 2 1 10423.28 10644.56 142.64 o 2 2 1 13917.82 13885.65 365.36 o 4 2 1 984.23 964.86 11.55 o 6 2 1 211.60 222.01 4.55 o 8 2 1 2426.38 2459.62 21.76 o 10 2 1 2886.25 2648.33 35.84 o 12 2 1 50.25 63.35 8.14 o 14 2 1 167.70 147.23 10.10 o 16 2 1 489.51 479.33 18.64 o -15 3 1 440.95 456.04 26.17 o -13 3 1 1588.18 1625.52 26.93 o -11 3 1 1667.90 1694.14 23.56 o -9 3 1 4536.69 4671.30 41.14 o -7 3 1 11752.90 12024.10 94.02 o -5 3 1 10937.44 10842.38 78.64 o -3 3 1 506.16 654.72 9.49 o -1 3 1 1344.12 1651.39 13.55 o 1 3 1 19150.30 19463.12 185.32 o 3 3 1 16752.29 17252.99 163.83 o 5 3 1 4948.91 4977.06 58.37 o 7 3 1 8462.31 8963.27 73.64 o 9 3 1 6592.78 6672.04 66.68 o 11 3 1 964.49 914.24 15.44 o 13 3 1 154.09 164.69 15.16 o 15 3 1 85.76 100.96 9.50 o -16 4 1 119.75 136.37 17.17 o -14 4 1 1282.70 1336.91 33.45 o -12 4 1 2766.24 2833.71 42.72 o -10 4 1 45.03 49.98 4.11 o -8 4 1 814.46 871.64 11.70 o -6 4 1 10554.78 10727.01 88.49 o -4 4 1 3507.63 3404.99 32.25 o -2 4 1 235.49 182.29 3.69 o 0 4 1 352.83 286.52 5.58 o 2 4 1 11062.12 11043.40 84.01 o 4 4 1 7711.77 8034.45 61.15 o 6 4 1 1255.79 1264.31 14.66 o 8 4 1 1203.22 1303.38 18.28 o 10 4 1 3340.14 3330.09 44.49 o 12 4 1 2085.88 2148.32 32.70 o 14 4 1 7.77 14.80 9.80 o -15 5 1 4.51 12.35 7.10 o -13 5 1 7.12 14.76 6.47 o -11 5 1 836.47 815.34 21.70 o -9 5 1 2067.56 2108.50 32.91 o -7 5 1 1601.00 1602.14 18.94 o -5 5 1 151.70 186.66 5.56 o -3 5 1 1819.74 1832.64 18.30 o -1 5 1 9300.26 9471.79 65.97 o 1 5 1 227.95 309.91 3.85 o 3 5 1 1.12 5.78 1.19 o 5 5 1 4212.46 4069.29 39.84 o 7 5 1 6075.50 6136.97 65.61 o 9 5 1 0.57 7.94 3.33 o 11 5 1 189.56 177.16 10.85 o 13 5 1 471.96 526.02 23.96 o 15 5 1 153.59 162.60 18.52 o -14 6 1 567.37 594.78 20.93 o -12 6 1 639.23 679.28 21.15 o -10 6 1 0.17 14.40 5.75 o -8 6 1 2663.62 2594.24 45.93 o -6 6 1 6759.48 6793.40 90.12 o -4 6 1 5698.63 5745.16 56.57 o -2 6 1 5456.32 5490.27 44.70 o 0 6 1 9177.22 9208.55 64.67 o 2 6 1 13669.37 14095.24 103.95 o 4 6 1 1559.97 1477.74 17.26 o 6 6 1 665.08 708.31 27.18 o 8 6 1 441.91 473.65 15.06 o 10 6 1 1378.33 1427.30 30.89 o 12 6 1 1118.27 1190.90 28.83 o 14 6 1 24.28 46.70 10.06 o -13 7 1 7.57 4.57 6.86 o -11 7 1 15.15 15.51 6.27 o -9 7 1 194.58 218.37 13.40 o -7 7 1 274.10 293.28 9.73 o -5 7 1 3290.24 3374.42 44.85 o -3 7 1 48.14 65.56 3.57 o -1 7 1 1019.23 1052.18 16.70 o 1 7 1 33.97 36.63 4.26 o 3 7 1 2803.83 2850.33 36.16 o 5 7 1 117.29 131.20 5.75 o 7 7 1 3169.90 3093.41 52.73 o 9 7 1 481.43 596.89 74.40 o 11 7 1 0.64 -5.17 5.17 o 13 7 1 796.16 879.42 26.01 o -12 8 1 380.57 406.19 17.52 o -10 8 1 3967.91 3990.90 68.77 o -8 8 1 1856.37 1823.62 37.22 o -6 8 1 160.30 168.61 6.86 o -4 8 1 390.55 394.57 11.21 o -2 8 1 1232.69 1222.13 42.39 o 0 8 1 273.85 303.67 12.73 o 2 8 1 10.16 24.07 8.86 o 4 8 1 3472.88 3566.25 48.76 o 6 8 1 4687.80 4711.43 77.87 o 8 8 1 2823.74 2735.11 69.20 o 10 8 1 460.24 479.72 17.83 o 12 8 1 536.21 572.20 20.71 o -9 9 1 96.25 91.31 13.78 o -7 9 1 323.62 325.14 14.71 o -5 9 1 74.74 102.12 8.71 o -3 9 1 84.36 82.42 12.50 o -1 9 1 348.96 326.56 13.38 o 1 9 1 89.20 81.49 7.84 o 3 9 1 510.98 501.87 16.75 o 5 9 1 339.60 335.34 14.14 o 7 9 1 11.76 9.86 5.93 o 9 9 1 110.58 89.46 10.26 o -8 10 1 1389.17 1374.55 47.99 o -6 10 1 11.77 21.08 9.87 o -4 10 1 221.08 221.36 12.59 o -2 10 1 1865.23 1895.33 53.92 o 0 10 1 1189.40 1211.82 29.29 o 2 10 1 0.15 5.79 5.43 o 4 10 1 274.47 274.36 20.84 o 6 10 1 3098.09 3099.04 82.46 o 8 10 1 874.66 871.45 25.86 o -5 11 1 7.69 6.79 10.19 o -3 11 1 929.37 1019.90 27.79 o -1 11 1 1914.22 1932.86 41.12 o 1 11 1 0.19 3.37 6.25 o 3 11 1 0.26 -3.27 9.16 o 5 11 1 407.03 410.49 25.40 o -16 0 2 1.07 16.59 9.16 o -14 0 2 593.23 607.76 26.13 o -12 0 2 2731.63 2762.95 46.26 o -10 0 2 1236.10 1218.15 48.77 o -8 0 2 460.48 548.37 11.12 o -6 0 2 34234.49 36346.50 545.03 o -4 0 2 118536.24 113441.88 1702.09 o -2 0 2 95498.75 87376.30 1369.68 o 0 0 2 8950.88 9436.55 361.15 o 2 0 2 3124.68 3357.57 46.69 o 4 0 2 33199.36 31069.43 414.73 o 6 0 2 326.94 253.71 11.69 o 8 0 2 4.72 34.29 4.75 o 10 0 2 150.40 184.30 12.28 o 12 0 2 8130.02 7450.89 157.10 o 14 0 2 3763.89 3624.43 87.90 o 16 0 2 0.38 12.68 9.42 o -15 1 2 326.78 322.73 14.42 o -13 1 2 132.52 144.90 8.55 o -11 1 2 1542.33 1484.88 18.43 o -9 1 2 1687.12 1717.45 19.51 o -7 1 2 1416.17 1440.29 14.29 o -5 1 2 2675.84 2627.15 21.11 o -3 1 2 45810.00 45591.40 542.30 o -1 1 2 21.78 23.82 2.53 o 1 1 2 2.41 2.95 2.87 o 3 1 2 1026.41 1140.84 12.96 o 5 1 2 6957.05 7314.83 87.15 o 7 1 2 1404.92 1538.24 19.61 o 9 1 2 1844.30 1915.36 24.56 o 11 1 2 106.70 141.35 8.66 o 13 1 2 44.82 43.67 6.86 o 15 1 2 138.75 118.66 10.32 o -16 2 2 148.82 149.57 23.97 o -14 2 2 667.66 670.57 15.76 o -12 2 2 1999.05 1980.90 27.02 o -10 2 2 4406.11 4510.20 45.68 o -8 2 2 2274.57 2151.45 22.98 o -6 2 2 7.19 22.03 1.58 o -4 2 2 11428.44 10918.14 88.78 o -2 2 2 1395.06 1319.83 10.99 o 0 2 2 27464.95 27989.12 386.28 o 2 2 2 3191.82 3174.29 29.66 o 4 2 2 1930.92 1742.94 16.25 o 6 2 2 16034.33 16165.24 150.51 o 8 2 2 2899.28 2961.53 35.12 o 10 2 2 2819.14 2858.06 38.27 o 12 2 2 2963.98 2863.16 49.81 o 14 2 2 3310.03 3348.90 58.86 o 16 2 2 82.99 77.39 9.53 o -15 3 2 7.31 11.41 6.27 o -13 3 2 280.38 312.52 10.74 o -11 3 2 8128.67 8157.78 87.20 o -9 3 2 235.92 279.48 6.53 o -7 3 2 2.96 8.80 1.53 o -5 3 2 1011.32 1038.10 9.84 o -3 3 2 6746.87 6632.31 53.71 o -1 3 2 97.88 108.84 3.84 o 1 3 2 2828.37 2975.04 32.41 o 3 3 2 37292.32 38094.38 412.74 o 5 3 2 12991.74 12998.68 115.21 o 7 3 2 897.02 892.72 13.22 o 9 3 2 133.23 129.36 5.04 o 11 3 2 2290.41 2303.44 33.33 o 13 3 2 2819.76 2803.41 50.44 o 15 3 2 83.54 111.59 10.18 o -14 4 2 865.34 896.61 27.59 o -12 4 2 910.73 946.14 23.89 o -10 4 2 22.33 26.44 3.08 o -8 4 2 486.24 468.15 7.60 o -6 4 2 12089.08 12153.08 92.07 o -4 4 2 8.66 15.91 1.78 o -2 4 2 5.16 19.04 2.71 o 0 4 2 5188.71 5201.92 39.36 o 2 4 2 7458.83 7323.74 56.75 o 4 4 2 42.45 34.30 3.55 o 6 4 2 134.71 112.16 4.11 o 8 4 2 11084.02 11222.93 114.97 o 10 4 2 279.50 277.72 9.03 o 12 4 2 5.70 12.30 4.35 o 14 4 2 943.20 912.49 24.61 o -15 5 2 168.91 171.59 16.02 o -13 5 2 701.19 725.14 21.75 o -11 5 2 221.86 208.74 18.27 o -9 5 2 604.12 604.17 10.51 o -7 5 2 839.40 855.72 18.55 o -5 5 2 1828.19 1822.12 20.25 o -3 5 2 20876.86 21264.07 183.78 o -1 5 2 8609.91 8627.25 60.64 o 1 5 2 782.84 700.94 7.31 o 3 5 2 878.23 1160.40 12.23 o 5 5 2 3907.21 3788.59 33.35 o 7 5 2 2800.43 2769.71 37.08 o 9 5 2 20.33 33.12 5.38 o 11 5 2 3477.51 3368.47 92.74 o 13 5 2 1611.64 1588.08 34.49 o 15 5 2 1292.91 1379.63 49.52 o -14 6 2 515.65 577.17 20.76 o -12 6 2 1.63 -4.51 5.17 o -10 6 2 693.54 672.83 19.64 o -8 6 2 3489.75 3546.02 42.18 o -6 6 2 1992.51 1968.87 23.37 o -4 6 2 231.38 263.04 5.98 o -2 6 2 41.21 44.28 2.36 o 0 6 2 8585.73 8575.73 67.17 o 2 6 2 3526.11 3689.59 34.24 o 4 6 2 2415.53 2398.29 24.01 o 6 6 2 195.53 235.94 10.06 o 8 6 2 897.69 891.11 21.52 o 10 6 2 660.14 637.38 19.09 o 12 6 2 1.36 0.96 5.47 o 14 6 2 6.19 4.55 10.12 o -13 7 2 243.48 283.25 16.48 o -11 7 2 523.43 548.81 18.87 o -9 7 2 485.45 473.33 16.92 o -7 7 2 3490.46 3409.43 46.24 o -5 7 2 2650.06 2733.92 37.95 o -3 7 2 1120.67 1171.21 14.43 o -1 7 2 4975.95 4983.51 50.56 o 1 7 2 4512.63 4293.24 50.84 o 3 7 2 2853.35 2853.80 39.66 o 5 7 2 47.72 70.47 7.11 o 7 7 2 1920.88 1934.97 30.56 o 9 7 2 2773.03 2773.49 49.87 o 11 7 2 718.43 714.05 22.63 o 13 7 2 1182.76 1272.60 31.91 o -12 8 2 13.62 32.42 8.08 o -10 8 2 814.31 811.07 23.66 o -8 8 2 6.19 12.59 5.73 o -6 8 2 1242.44 1311.40 23.13 o -4 8 2 0.47 4.28 7.10 o -2 8 2 132.25 150.26 9.90 o 0 8 2 167.59 187.89 9.58 o 2 8 2 44.67 63.80 10.22 o 4 8 2 932.52 904.14 22.96 o 6 8 2 573.74 584.11 31.04 o 8 8 2 226.07 224.18 12.53 o 10 8 2 16.20 11.22 6.69 o 12 8 2 34.54 31.25 8.22 o -9 9 2 618.75 651.43 21.40 o -7 9 2 1645.12 1707.72 52.55 o -5 9 2 2670.40 2576.69 47.60 o -3 9 2 708.46 749.28 20.84 o -1 9 2 1029.75 1060.10 34.98 o 1 9 2 5013.25 5044.13 100.77 o 3 9 2 829.58 864.27 18.46 o 5 9 2 338.33 353.18 14.94 o 7 9 2 1487.36 1550.68 35.50 o 9 9 2 1697.69 1735.15 43.66 o -8 10 2 149.06 138.05 16.66 o -6 10 2 367.53 369.80 23.60 o -4 10 2 199.65 205.99 12.44 o -2 10 2 1220.34 1229.39 29.47 o 0 10 2 386.85 414.60 16.44 o 2 10 2 0.71 5.64 5.43 o 4 10 2 514.24 534.58 27.91 o 6 10 2 238.45 261.90 14.41 o 8 10 2 161.67 202.03 18.97 o -5 11 2 275.96 246.90 20.20 o -3 11 2 13.69 15.18 7.17 o -1 11 2 1145.80 1189.87 30.29 o 1 11 2 716.71 719.17 35.47 o 3 11 2 222.53 223.08 19.94 o 5 11 2 25.56 31.78 12.11 o -15 1 3 1464.07 1433.51 32.23 o -13 1 3 495.76 463.50 13.80 o -11 1 3 453.29 479.96 9.08 o -9 1 3 6811.28 6605.70 57.84 o -7 1 3 8657.72 8659.88 71.44 o -5 1 3 4620.12 4547.37 36.44 o -3 1 3 305.50 385.79 4.77 o -1 1 3 23612.86 24282.32 520.36 o 1 1 3 22234.84 22261.25 190.90 o 3 1 3 758.03 736.52 8.88 o 5 1 3 2876.65 2674.97 26.11 o 7 1 3 13425.02 13059.24 127.21 o 9 1 3 7492.05 7262.63 94.50 o 11 1 3 224.26 220.61 10.41 o 13 1 3 2208.15 2166.12 41.40 o 15 1 3 2778.47 2737.47 51.51 o -16 2 3 677.41 742.65 33.44 o -14 2 3 119.35 97.19 6.95 o -12 2 3 270.46 246.36 7.60 o -10 2 3 510.73 550.24 9.55 o -8 2 3 933.90 847.26 10.56 o -6 2 3 5.03 3.48 1.22 o -4 2 3 1618.87 1715.66 19.56 o -2 2 3 757.08 826.71 8.24 o 0 2 3 2831.78 2798.05 26.51 o 2 2 3 10030.19 10488.84 86.78 o 4 2 3 2.53 4.42 1.22 o 6 2 3 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