#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:03:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180949 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/29/2202952.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_2202952_Fobs loop_ _publ_author_name 'Li, Hong' 'Luo, Yue' 'Xu, Duan-Jun' 'Wu, Jing-Yun' 'Chiang, Michael Y.' _publ_section_title ; Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-\k^2^N,N')(oxydiacetato-\k^3^O,O',O'')zinc(II) dihydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m622 _journal_page_last m624 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.907 _cell_angle_gamma 90.000 _cell_length_a 16.6820 _cell_length_b 10.0826 _cell_length_c 11.1718 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.8100 _cod_data_source_file wn6171Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' XU46(Luoy4) 2002/9/20 in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.40 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 15683.55 14987.23 431.97 o 4 0 0 2443.53 2077.95 76.54 o 6 0 0 24019.88 24678.31 722.36 o 8 0 0 4424.94 4823.83 168.33 o 10 0 0 312.42 266.77 23.79 o 12 0 0 3572.29 3427.96 146.51 o 14 0 0 17.96 23.42 47.21 o 16 0 0 33.76 36.40 91.24 o 18 0 0 74.23 48.04 65.59 o 1 1 0 18370.61 16281.95 467.52 o 2 1 0 276.66 322.56 16.37 o 3 1 0 8232.31 8565.35 255.45 o 4 1 0 941.63 1063.36 49.37 o 5 1 0 483.34 480.29 24.21 o 6 1 0 1635.68 1644.23 72.36 o 7 1 0 6788.45 5905.43 195.46 o 8 1 0 1438.73 1362.57 71.08 o 9 1 0 10012.89 10462.91 376.88 o 10 1 0 1.45 -37.31 38.27 o 11 1 0 1204.42 1107.22 107.87 o 12 1 0 33.27 21.43 43.14 o 13 1 0 727.47 732.57 42.07 o 14 1 0 7.69 -18.21 65.12 o 15 1 0 1065.91 1012.33 80.81 o 16 1 0 25.01 -19.57 60.67 o 17 1 0 306.88 228.19 43.45 o 18 1 0 6.28 -69.92 69.92 o 19 1 0 45.97 98.13 64.05 o 0 2 0 4291.40 5247.03 227.46 o 1 2 0 9144.15 9394.16 278.16 o 2 2 0 20264.29 19360.70 561.78 o 3 2 0 3178.34 2864.17 136.26 o 4 2 0 2659.77 2342.87 87.99 o 5 2 0 432.44 534.56 28.80 o 6 2 0 22265.35 23821.94 699.83 o 7 2 0 795.00 695.70 36.08 o 8 2 0 2225.80 2521.33 104.51 o 9 2 0 227.46 288.89 22.80 o 10 2 0 847.09 734.46 38.56 o 11 2 0 671.32 592.87 33.09 o 12 2 0 714.82 721.07 39.25 o 13 2 0 181.42 82.48 46.79 o 14 2 0 329.43 345.33 31.47 o 15 2 0 1.42 -11.13 55.12 o 16 2 0 35.48 -2.68 56.93 o 17 2 0 0.02 28.93 61.85 o 18 2 0 312.30 292.95 37.71 o 19 2 0 33.81 -40.52 63.50 o 1 3 0 1776.69 2556.76 92.05 o 2 3 0 39470.00 39732.09 1143.33 o 3 3 0 21250.64 23264.54 679.28 o 4 3 0 1554.74 1356.03 64.07 o 5 3 0 4586.73 4792.01 161.71 o 6 3 0 251.58 336.62 20.98 o 7 3 0 6.70 7.31 29.14 o 8 3 0 217.57 233.26 19.41 o 9 3 0 4176.15 4293.73 161.09 o 10 3 0 1289.66 1105.90 54.96 o 11 3 0 1659.38 1682.97 80.65 o 12 3 0 1.34 -18.78 47.50 o 13 3 0 2.77 -15.02 46.90 o 14 3 0 136.94 145.84 42.50 o 15 3 0 586.47 628.86 79.99 o 16 3 0 13.18 45.77 53.85 o 17 3 0 110.84 165.63 38.36 o 18 3 0 0.08 11.75 67.33 o 0 4 0 4690.63 5395.05 249.94 o 1 4 0 1711.14 1773.21 76.69 o 2 4 0 4858.76 4244.25 145.55 o 3 4 0 1231.70 1382.99 68.11 o 4 4 0 4871.38 5238.04 176.85 o 5 4 0 10039.46 9814.00 308.62 o 6 4 0 390.92 458.56 24.75 o 7 4 0 1629.88 1546.73 78.09 o 8 4 0 719.53 850.65 72.30 o 9 4 0 55.38 0.10 41.94 o 10 4 0 69.79 55.10 22.22 o 11 4 0 361.90 332.09 29.11 o 12 4 0 727.20 741.13 39.99 o 13 4 0 9.52 9.75 44.44 o 14 4 0 226.94 241.90 60.71 o 15 4 0 5.00 76.29 40.70 o 16 4 0 109.06 75.26 65.46 o 17 4 0 145.67 207.31 60.67 o 18 4 0 18.72 94.68 59.40 o 1 5 0 517.17 499.29 26.95 o 2 5 0 434.16 388.93 24.11 o 3 5 0 3141.69 3501.22 163.28 o 4 5 0 18542.86 19078.69 573.95 o 5 5 0 2110.01 2097.44 95.62 o 6 5 0 122.70 152.13 19.60 o 7 5 0 393.42 368.11 40.87 o 8 5 0 1356.30 1473.77 148.49 o 9 5 0 689.19 662.30 49.08 o 10 5 0 721.17 653.66 74.31 o 11 5 0 361.45 390.89 45.70 o 12 5 0 11.85 81.57 35.64 o 13 5 0 21.17 37.11 63.62 o 14 5 0 41.20 120.58 52.14 o 15 5 0 460.83 475.16 39.66 o 16 5 0 211.26 289.94 91.97 o 17 5 0 40.43 82.90 53.63 o 0 6 0 786.58 966.94 67.64 o 1 6 0 130.95 54.79 37.72 o 2 6 0 483.38 524.07 27.60 o 3 6 0 54.84 42.75 40.99 o 4 6 0 241.24 214.82 22.13 o 5 6 0 1600.65 1624.20 75.61 o 6 6 0 2292.08 2499.06 112.15 o 7 6 0 455.02 375.55 83.20 o 8 6 0 68.53 124.63 34.67 o 9 6 0 62.05 15.73 42.58 o 10 6 0 316.79 247.16 29.07 o 11 6 0 715.82 596.45 47.80 o 12 6 0 689.74 595.23 39.00 o 13 6 0 584.40 671.63 41.55 o 14 6 0 190.41 119.10 63.31 o 15 6 0 13.89 32.23 50.35 o 16 6 0 3.21 51.39 49.46 o 17 6 0 2.51 20.68 57.47 o 1 7 0 835.61 807.88 89.27 o 2 7 0 1803.27 1774.39 98.98 o 3 7 0 149.09 178.50 22.57 o 4 7 0 861.60 781.37 40.71 o 5 7 0 482.52 511.74 50.02 o 6 7 0 858.98 758.06 186.11 o 7 7 0 14.84 -41.99 41.99 o 8 7 0 99.51 97.32 23.84 o 9 7 0 452.01 389.60 43.35 o 10 7 0 152.57 227.62 56.18 o 11 7 0 290.95 284.33 30.93 o 12 7 0 172.24 177.65 36.35 o 13 7 0 39.48 64.19 32.49 o 14 7 0 111.54 205.21 30.85 o 15 7 0 4.34 7.50 55.27 o 16 7 0 15.17 16.36 68.36 o 0 8 0 682.35 694.17 52.16 o 1 8 0 1454.62 1423.62 68.01 o 2 8 0 215.15 172.02 40.23 o 3 8 0 10.62 -11.37 47.33 o 4 8 0 248.95 290.04 27.08 o 5 8 0 519.36 477.30 32.12 o 6 8 0 14.12 19.27 38.81 o 7 8 0 875.94 770.99 163.79 o 8 8 0 130.61 -12.97 56.74 o 9 8 0 14.14 -4.86 48.89 o 10 8 0 3.99 -53.48 56.39 o 11 8 0 67.30 138.45 35.10 o 12 8 0 41.66 23.41 59.62 o 13 8 0 264.68 279.97 35.88 o 14 8 0 1.17 35.89 56.77 o 1 9 0 55.26 94.59 45.07 o 2 9 0 77.54 35.93 53.04 o 3 9 0 376.30 386.41 31.44 o 4 9 0 259.50 199.94 30.59 o 5 9 0 13.87 0.21 46.23 o 6 9 0 18.73 48.69 43.26 o 7 9 0 7.95 46.70 52.05 o 8 9 0 566.82 654.23 41.36 o 9 9 0 108.02 22.11 60.56 o 10 9 0 493.95 544.22 39.10 o 11 9 0 15.95 -33.13 61.49 o 12 9 0 2.59 -58.12 62.70 o 13 9 0 18.53 12.52 53.06 o 0 10 0 50.65 4.36 87.99 o 1 10 0 784.83 826.07 47.76 o 2 10 0 90.50 108.83 32.07 o 3 10 0 1.38 12.30 42.78 o 4 10 0 3.32 40.15 48.56 o 5 10 0 409.61 451.53 36.22 o 6 10 0 83.32 111.55 27.73 o 7 10 0 561.15 569.50 39.91 o 8 10 0 0.00 10.50 63.05 o 9 10 0 125.71 84.56 59.48 o 10 10 0 76.80 26.24 88.97 o 11 10 0 110.38 93.30 77.43 o 1 11 0 0.01 2.46 61.23 o 2 11 0 499.36 542.84 53.96 o 3 11 0 28.40 -54.85 54.85 o 4 11 0 231.65 294.29 34.01 o 5 11 0 7.74 8.87 53.41 o 6 11 0 4.91 72.81 58.68 o 7 11 0 20.62 63.19 58.32 o 8 11 0 55.83 81.83 59.69 o 9 11 0 0.06 85.91 55.24 o 0 12 0 11.06 83.97 82.60 o 1 12 0 266.49 318.23 65.24 o 2 12 0 4.20 48.69 57.91 o 3 12 0 7.87 122.35 57.67 o 4 12 0 12.24 -52.07 64.56 o 5 12 0 111.27 51.56 68.54 o -19 0 1 44.92 -76.10 104.32 o -17 0 1 307.45 364.10 53.70 o -15 0 1 227.76 246.35 42.41 o -13 0 1 25.08 48.23 56.86 o -11 0 1 291.64 358.71 37.28 o -9 0 1 11531.48 11732.75 519.38 o -7 0 1 9221.58 9298.72 410.53 o -5 0 1 10831.81 11310.25 479.79 o -3 0 1 539.00 575.99 34.89 o 1 0 1 17502.54 20385.96 826.53 o 3 0 1 16225.63 14710.53 609.08 o 5 0 1 830.28 818.41 53.36 o 7 0 1 4331.26 4266.66 213.18 o 9 0 1 1784.56 1818.53 126.98 o 11 0 1 0.06 -32.92 57.80 o 13 0 1 1015.87 1209.79 92.52 o 15 0 1 1740.65 1572.69 120.65 o 17 0 1 3.19 45.49 87.31 o -19 1 1 2.48 -92.09 92.09 o -18 1 1 0.67 -55.15 78.50 o -17 1 1 11.22 -96.03 96.03 o -16 1 1 270.10 290.05 47.12 o -15 1 1 136.34 200.35 40.19 o -14 1 1 1178.28 1476.58 102.10 o -13 1 1 702.93 614.47 51.99 o -12 1 1 685.59 636.28 48.74 o -11 1 1 84.67 76.70 57.63 o -10 1 1 112.19 118.35 26.42 o -9 1 1 229.42 251.40 27.62 o -8 1 1 6389.61 6782.95 316.13 o -7 1 1 3252.57 3459.80 177.35 o -6 1 1 1105.45 978.40 75.42 o -5 1 1 681.81 718.62 47.89 o -4 1 1 359.52 544.18 38.91 o -3 1 1 19486.01 20825.31 850.90 o -2 1 1 4316.35 5563.16 237.97 o -1 1 1 2954.62 2870.38 127.92 o 0 1 1 25830.41 23287.90 944.11 o 1 1 1 228.09 294.49 21.80 o 2 1 1 1424.91 1865.30 96.97 o 3 1 1 2036.24 2408.54 122.71 o 4 1 1 5324.65 5407.27 245.16 o 5 1 1 297.53 277.56 28.39 o 6 1 1 4290.04 4006.72 199.24 o 7 1 1 101.33 107.23 25.57 o 8 1 1 0.43 22.57 45.06 o 9 1 1 225.16 276.37 33.78 o 10 1 1 2777.29 2739.64 174.61 o 11 1 1 1535.30 1631.01 100.99 o 12 1 1 597.05 718.45 54.90 o 13 1 1 29.73 -47.80 76.27 o 14 1 1 51.53 -24.88 75.16 o 15 1 1 86.74 97.40 51.22 o 16 1 1 427.86 523.83 59.09 o 17 1 1 13.57 -26.68 79.69 o 18 1 1 76.90 65.93 69.26 o -19 2 1 12.11 -21.63 88.07 o -18 2 1 39.62 -0.86 96.88 o -17 2 1 500.89 607.63 53.87 o -16 2 1 24.41 43.95 56.44 o -15 2 1 548.79 654.40 55.50 o -14 2 1 79.76 102.70 36.94 o -13 2 1 688.31 712.29 53.87 o -12 2 1 105.96 82.17 64.13 o -11 2 1 4859.34 4920.64 260.12 o -10 2 1 106.43 10.09 58.49 o -9 2 1 31.48 -11.63 46.69 o -8 2 1 57.51 53.36 21.38 o -7 2 1 1.42 -45.15 45.15 o -6 2 1 2944.63 2577.68 135.96 o -5 2 1 1917.12 2116.79 117.58 o -4 2 1 12307.43 12731.24 535.29 o -3 2 1 32001.93 30135.06 1228.34 o -2 2 1 4801.22 5391.63 237.20 o -1 2 1 64.53 206.68 20.35 o 0 2 1 1392.27 1568.76 85.25 o 1 2 1 1072.88 1428.61 82.35 o 2 2 1 50.54 74.39 44.64 o 3 2 1 12.28 12.14 42.93 o 4 2 1 6970.61 7045.04 315.70 o 5 2 1 36.04 -48.74 48.74 o 6 2 1 1323.36 1495.56 100.05 o 7 2 1 5282.42 5612.41 272.52 o 8 2 1 674.41 915.04 65.76 o 9 2 1 4612.84 4656.07 245.16 o 10 2 1 148.35 150.92 31.90 o 11 2 1 19.94 93.72 51.22 o 12 2 1 16.49 87.05 60.28 o 13 2 1 891.90 938.38 71.83 o 14 2 1 12.90 64.56 67.30 o 15 2 1 127.66 60.37 85.08 o 16 2 1 20.01 -31.30 84.74 o 17 2 1 16.13 98.34 83.97 o 18 2 1 52.46 148.19 89.10 o -19 3 1 74.41 131.26 96.45 o -18 3 1 102.05 132.11 77.47 o -17 3 1 20.79 114.58 70.89 o -16 3 1 150.22 109.54 38.48 o -15 3 1 2.13 44.98 71.83 o -14 3 1 278.16 278.93 43.18 o -13 3 1 5.32 48.91 54.90 o -12 3 1 11.78 1.28 55.75 o -11 3 1 1003.45 1033.72 76.10 o -10 3 1 2026.95 2335.35 148.10 o -9 3 1 87.29 21.63 46.00 o -8 3 1 704.59 679.29 48.23 o -7 3 1 4762.77 5051.04 243.87 o -6 3 1 2387.44 2356.21 131.60 o -5 3 1 28.04 104.83 21.38 o -4 3 1 1981.63 2018.88 114.41 o -3 3 1 1827.48 2525.95 133.57 o -2 3 1 10477.81 12621.02 532.72 o -1 3 1 134.98 194.70 23.86 o 0 3 1 518.35 411.64 30.18 o 1 3 1 9006.19 8147.94 354.86 o 2 3 1 682.10 572.14 40.02 o 3 3 1 0.17 53.87 45.23 o 4 3 1 11178.20 11917.28 515.28 o 5 3 1 1735.05 1271.35 95.60 o 6 3 1 4755.97 5302.18 258.07 o 7 3 1 367.96 357.77 34.12 o 8 3 1 0.01 31.47 56.01 o 9 3 1 31.80 14.11 59.69 o 10 3 1 885.15 876.73 63.02 o 11 3 1 338.12 322.29 41.30 o 12 3 1 327.28 287.40 43.01 o 13 3 1 329.01 316.38 45.58 o 14 3 1 130.05 49.17 83.80 o 15 3 1 13.43 53.53 75.42 o 16 3 1 339.37 170.85 115.27 o 17 3 1 298.77 181.88 112.27 o 18 3 1 69.87 128.01 94.57 o -18 4 1 4.40 9.32 83.88 o -17 4 1 276.60 243.53 43.35 o -16 4 1 160.63 37.62 90.73 o -15 4 1 96.63 82.52 74.99 o -14 4 1 97.84 111.59 35.32 o -13 4 1 19.18 57.03 53.96 o -12 4 1 78.39 115.35 30.53 o -11 4 1 1607.32 1432.54 93.63 o -10 4 1 1181.46 1148.56 80.81 o -9 4 1 2773.62 2951.70 173.76 o -8 4 1 2.00 -33.95 48.31 o -7 4 1 161.62 188.12 26.94 o -6 4 1 186.13 184.02 28.22 o -5 4 1 19784.50 21800.89 914.52 o -4 4 1 4575.81 4647.87 225.49 o -3 4 1 5.98 -33.52 42.75 o -2 4 1 823.70 1093.67 83.20 o -1 4 1 1604.39 1688.38 103.81 o 0 4 1 32.13 42.41 20.09 o 1 4 1 1554.27 1669.06 102.95 o 2 4 1 1310.42 1260.41 90.64 o 3 4 1 686.58 772.06 55.67 o 4 4 1 1055.57 1215.26 93.21 o 5 4 1 1740.49 1603.64 109.97 o 6 4 1 3.38 75.50 44.38 o 7 4 1 3286.34 3252.78 187.18 o 8 4 1 1858.94 1511.04 96.54 o 9 4 1 143.11 100.13 33.78 o 10 4 1 337.82 355.98 41.64 o 11 4 1 18.49 62.68 60.46 o 12 4 1 2.84 -22.15 57.80 o 13 4 1 351.80 281.41 46.35 o 14 4 1 65.26 -61.82 91.07 o 15 4 1 467.90 381.80 59.00 o 16 4 1 17.06 -18.64 95.60 o 17 4 1 0.20 -10.35 87.48 o -18 5 1 0.27 85.51 77.64 o -17 5 1 64.36 113.21 64.56 o -16 5 1 8.68 21.80 80.98 o -15 5 1 151.37 52.84 87.31 o -14 5 1 782.19 730.34 59.60 o -13 5 1 409.89 340.07 46.52 o -12 5 1 755.45 599.16 48.83 o -11 5 1 65.45 65.24 61.91 o -10 5 1 65.04 7.52 54.47 o -9 5 1 352.59 272.18 35.49 o -8 5 1 2416.98 3141.27 182.48 o -7 5 1 4.20 76.87 24.46 o -6 5 1 2975.18 2891.07 171.87 o -5 5 1 8507.24 9572.87 432.34 o -4 5 1 2651.11 3066.97 170.93 o -3 5 1 483.18 470.56 34.97 o -2 5 1 14314.70 15136.88 649.70 o -1 5 1 2808.07 2193.83 132.63 o 0 5 1 9294.81 9700.96 432.25 o 1 5 1 294.56 320.06 31.04 o 2 5 1 103.07 48.83 30.01 o 3 5 1 1501.72 1608.18 112.36 o 4 5 1 3834.97 4785.62 241.14 o 5 5 1 2509.31 2304.14 145.96 o 6 5 1 1486.39 1595.35 97.65 o 7 5 1 921.87 984.30 72.77 o 8 5 1 310.79 351.61 38.39 o 9 5 1 1325.65 1468.20 99.62 o 10 5 1 839.83 816.36 61.05 o 11 5 1 1083.90 1112.31 81.83 o 12 5 1 173.53 71.23 67.04 o 13 5 1 1.08 18.21 72.26 o 14 5 1 52.48 69.09 80.64 o 15 5 1 149.62 264.65 47.37 o 16 5 1 49.76 26.17 90.81 o 17 5 1 0.05 -103.04 103.04 o -17 6 1 23.50 32.75 61.48 o -16 6 1 139.92 104.24 75.93 o -15 6 1 156.45 111.76 88.59 o -14 6 1 40.82 69.26 77.56 o -13 6 1 303.68 316.90 43.18 o -12 6 1 791.21 675.87 53.79 o -11 6 1 951.66 670.14 54.64 o -10 6 1 928.31 883.14 63.96 o -9 6 1 139.45 143.91 31.98 o -8 6 1 398.63 323.65 36.08 o -7 6 1 169.70 23.09 67.64 o -6 6 1 384.97 371.28 36.26 o -5 6 1 1144.61 1639.64 119.03 o -4 6 1 5530.86 6115.04 298.60 o -3 6 1 1788.25 1834.09 126.55 o -2 6 1 67.71 74.39 26.68 o -1 6 1 1679.24 1845.98 126.72 o 0 6 1 198.41 138.53 29.50 o 1 6 1 6176.71 7295.58 345.71 o 2 6 1 2232.85 2104.73 135.45 o 3 6 1 40.35 53.53 57.89 o 4 6 1 1016.89 1020.90 75.16 o 5 6 1 1250.80 1050.14 76.02 o 6 6 1 49.28 -16.16 57.21 o 7 6 1 1545.01 1561.49 100.56 o 8 6 1 205.27 202.57 39.93 o 9 6 1 141.47 97.91 79.78 o 10 6 1 5.41 98.68 58.92 o 11 6 1 364.18 451.23 48.14 o 12 6 1 41.36 -29.24 81.49 o 13 6 1 564.95 513.66 55.75 o 14 6 1 338.01 460.04 51.82 o 15 6 1 3.89 4.79 92.09 o 16 6 1 5.26 -59.09 95.43 o -16 7 1 31.80 33.35 76.62 o -15 7 1 52.77 97.65 72.00 o 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