#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/98/2219829.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_2219829_Fobs loop_ _publ_author_name 'Zhang, Lai-Jun' 'Shen, Xing-Can' 'Liang, Hong' _publ_section_title ; Bis(ethyl 2-amino-4-thiazoleacetato-\kN)silver(I) nitrate ; _journal_coeditor_code DN2382 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1413 _journal_page_last m1414 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 109.320 _cell_angle_beta 101.830 _cell_angle_gamma 105.580 _cell_length_a 7.4900 _cell_length_b 12.3500 _cell_length_c 13.0150 _exptl_crystal_F_000 553.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file dn2382Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 186.34 _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 4777.43 4829.25 56.20 o 2 0 0 591.11 590.77 7.21 o 3 0 0 3936.32 3963.07 45.14 o 4 0 0 3139.26 3191.55 31.37 o 5 0 0 431.22 449.55 8.30 o 6 0 0 768.94 746.27 10.39 o 7 0 0 167.88 156.32 3.73 o 8 0 0 2.77 3.99 1.64 o -8 1 0 65.44 58.47 5.25 o -7 1 0 284.76 263.98 5.02 o -6 1 0 1144.81 1204.12 15.51 o -5 1 0 192.41 177.95 4.36 o -4 1 0 2412.30 2385.71 23.60 o -3 1 0 4027.98 4160.98 47.34 o -2 1 0 4734.90 4828.42 55.17 o -1 1 0 5778.00 5598.33 127.29 o 0 1 0 14241.16 13599.32 679.89 o 1 1 0 907.90 872.70 10.27 o 2 1 0 101.48 97.99 1.69 o 3 1 0 4542.95 4873.52 47.22 o 4 1 0 3242.63 3394.43 33.43 o 5 1 0 12.50 11.87 1.26 o 6 1 0 205.32 196.18 4.06 o 7 1 0 204.56 210.45 8.67 o -8 2 0 101.10 114.88 6.75 o -7 2 0 897.49 893.95 12.29 o -6 2 0 1014.68 1016.30 13.29 o -5 2 0 2.30 5.82 3.24 o -4 2 0 133.35 132.79 1.99 o -3 2 0 9793.14 9903.19 128.31 o -2 2 0 29163.72 26570.81 985.63 o -1 2 0 1738.75 1824.08 20.95 o 0 2 0 3765.10 3928.63 44.77 o 1 2 0 534.74 541.14 6.70 o 2 2 0 2857.42 2867.40 32.98 o 3 2 0 1234.60 1315.48 13.52 o 4 2 0 1494.02 1521.39 13.73 o 5 2 0 479.95 461.64 7.04 o 6 2 0 669.18 646.44 9.55 o 7 2 0 147.83 170.29 5.28 o -8 3 0 72.27 82.16 5.68 o -7 3 0 732.42 708.06 10.11 o -6 3 0 1008.08 988.33 12.93 o -5 3 0 23.30 20.45 1.23 o -4 3 0 4971.37 5046.30 48.92 o -3 3 0 6509.52 6601.39 74.79 o -2 3 0 693.97 624.19 9.83 o -1 3 0 9.74 41.04 2.33 o 0 3 0 3.36 10.28 2.55 o 1 3 0 2564.10 2570.12 29.68 o 2 3 0 2027.75 1990.49 19.88 o 3 3 0 203.42 205.99 3.35 o 4 3 0 37.78 37.54 1.48 o 5 3 0 81.83 90.51 3.35 o 6 3 0 292.42 303.39 6.12 o 7 3 0 223.10 232.16 5.13 o -8 4 0 39.28 42.09 4.22 o -7 4 0 331.41 311.59 5.50 o -6 4 0 0.82 2.74 1.12 o -5 4 0 49.82 65.58 1.95 o -4 4 0 85.43 92.80 1.67 o -3 4 0 2735.13 2782.88 32.04 o -2 4 0 670.97 654.94 8.18 o -1 4 0 5248.35 5300.14 91.29 o 0 4 0 2816.17 2804.52 40.56 o 1 4 0 1136.68 1115.01 11.64 o 2 4 0 1.63 5.89 0.45 o 3 4 0 2298.85 2239.82 21.09 o 4 4 0 1487.66 1448.79 13.43 o 5 4 0 45.42 50.37 2.13 o 6 4 0 236.51 228.35 4.90 o -8 5 0 5.53 4.90 2.35 o -7 5 0 112.92 105.64 5.89 o -6 5 0 138.20 136.51 4.19 o -5 5 0 164.07 171.76 3.32 o -4 5 0 213.70 192.52 2.76 o -3 5 0 1.90 2.89 0.48 o -2 5 0 216.55 242.20 3.68 o -1 5 0 9163.57 9280.65 171.09 o 0 5 0 2442.69 2486.10 22.91 o 1 5 0 66.87 98.31 1.65 o 2 5 0 1895.54 1875.54 16.84 o 3 5 0 2300.02 2265.07 20.25 o 4 5 0 997.17 1029.11 10.12 o 5 5 0 0.36 -0.69 1.05 o 6 5 0 264.95 254.03 5.45 o -8 6 0 39.31 43.08 4.41 o -7 6 0 86.10 88.81 5.42 o -6 6 0 104.83 98.13 2.66 o -5 6 0 5.05 5.75 1.56 o -4 6 0 631.73 591.74 6.77 o -3 6 0 189.68 179.53 2.33 o -2 6 0 31.60 35.38 1.46 o -1 6 0 2499.10 2389.38 20.98 o 0 6 0 72.57 130.41 6.66 o 1 6 0 484.49 476.99 5.15 o 2 6 0 260.81 256.02 3.35 o 3 6 0 2108.16 2088.29 18.98 o 4 6 0 163.95 166.04 2.83 o 5 6 0 81.18 88.90 5.50 o -8 7 0 18.34 24.78 3.66 o -7 7 0 247.68 258.79 10.05 o -6 7 0 1.67 1.27 0.84 o -5 7 0 267.86 256.69 4.49 o -4 7 0 1914.97 1874.54 16.75 o -3 7 0 1560.52 1567.30 14.19 o -2 7 0 392.25 394.03 4.37 o -1 7 0 2603.15 2591.60 22.84 o 0 7 0 1892.00 1961.86 17.69 o 1 7 0 67.53 57.18 1.43 o 2 7 0 86.17 80.77 2.01 o 3 7 0 220.18 203.51 3.16 o 4 7 0 32.02 31.77 1.39 o 5 7 0 85.28 87.49 3.21 o -8 8 0 209.89 213.49 9.58 o -7 8 0 178.28 188.55 8.51 o -6 8 0 15.53 18.49 1.76 o -5 8 0 330.83 328.19 5.47 o -4 8 0 1895.70 1867.82 16.91 o -3 8 0 592.70 611.35 6.37 o -2 8 0 923.30 967.40 9.42 o -1 8 0 440.78 429.57 4.89 o 0 8 0 1628.92 1673.96 15.45 o 1 8 0 142.44 150.78 2.56 o 2 8 0 211.78 231.80 3.43 o 3 8 0 323.62 322.72 4.43 o 4 8 0 0.05 1.21 0.79 o -8 9 0 259.27 275.69 11.42 o -7 9 0 157.50 152.32 7.59 o -6 9 0 15.31 18.00 2.86 o -5 9 0 62.82 71.52 2.36 o -4 9 0 363.90 372.98 4.50 o -3 9 0 397.20 379.93 4.57 o -2 9 0 1028.43 1019.12 10.05 o -1 9 0 1155.92 1186.27 11.50 o 0 9 0 714.95 720.09 7.66 o 1 9 0 188.30 176.84 3.43 o 2 9 0 383.47 412.94 5.24 o 3 9 0 565.71 556.82 7.31 o 4 9 0 2.83 3.51 1.51 o -7 10 0 107.91 119.81 6.92 o -6 10 0 65.87 86.95 5.63 o -5 10 0 220.30 220.81 5.82 o -4 10 0 558.89 566.21 6.35 o -3 10 0 24.79 25.48 1.15 o -2 10 0 973.75 978.64 9.90 o -1 10 0 458.15 452.53 5.97 o 0 10 0 268.32 248.74 4.07 o 1 10 0 405.82 387.99 5.57 o 2 10 0 867.57 906.51 10.62 o 3 10 0 388.82 390.82 5.92 o -7 11 0 35.55 38.41 4.43 o -6 11 0 7.79 4.54 2.37 o -5 11 0 273.16 283.88 5.47 o -4 11 0 278.58 280.09 3.99 o -3 11 0 31.76 28.31 1.39 o -2 11 0 463.93 424.75 5.95 o -1 11 0 521.71 548.55 7.10 o 0 11 0 23.87 22.60 1.36 o 1 11 0 97.40 92.55 2.54 o 2 11 0 384.42 378.46 6.77 o -4 12 0 394.07 413.40 5.87 o -3 12 0 91.89 94.92 2.52 o -2 12 0 103.42 98.96 2.60 o -1 12 0 660.30 723.58 8.97 o 0 12 0 68.60 71.41 2.28 o 1 12 0 7.86 7.25 1.14 o -4 13 0 485.75 502.49 6.96 o -3 13 0 31.00 27.18 1.58 o -2 13 0 136.59 135.73 3.18 o -1 13 0 217.76 237.54 4.39 o 2 -14 1 55.69 57.35 4.20 o 3 -14 1 29.05 28.86 1.67 o 4 -14 1 0.75 1.54 1.00 o 0 -13 1 24.53 23.75 1.56 o 1 -13 1 27.64 19.08 1.86 o 2 -13 1 138.04 143.22 3.97 o 3 -13 1 137.02 129.87 3.02 o 4 -13 1 0.03 1.11 0.87 o 5 -13 1 64.75 78.99 3.59 o -1 -12 1 95.71 94.09 2.87 o 0 -12 1 56.89 52.59 2.00 o 1 -12 1 71.55 64.29 2.12 o 2 -12 1 1159.56 1176.16 13.24 o 3 -12 1 306.15 314.82 4.85 o 4 -12 1 3.95 3.30 1.14 o 5 -12 1 170.18 181.67 8.35 o -2 -11 1 75.57 76.53 2.38 o -1 -11 1 86.40 95.13 2.52 o 0 -11 1 23.59 25.89 2.76 o 1 -11 1 221.68 208.08 3.67 o 2 -11 1 1444.59 1465.64 15.43 o 3 -11 1 464.98 453.49 6.02 o 4 -11 1 63.46 66.44 1.99 o 5 -11 1 332.77 342.47 6.18 o 6 -11 1 460.00 494.78 15.69 o 7 -11 1 57.56 75.87 5.87 o -3 -10 1 31.81 23.64 1.53 o -2 -10 1 54.82 59.53 2.05 o -1 -10 1 1098.55 1116.88 12.29 o 0 -10 1 630.83 582.44 7.21 o 1 -10 1 127.11 122.34 2.59 o 2 -10 1 361.26 372.83 5.19 o 3 -10 1 892.67 906.31 9.20 o 4 -10 1 14.02 14.56 0.93 o 5 -10 1 146.15 152.79 3.63 o 6 -10 1 400.41 410.95 13.15 o 7 -10 1 8.67 7.90 2.82 o -4 -9 1 437.95 439.69 6.30 o -3 -9 1 0.38 2.05 0.85 o -2 -9 1 589.93 576.87 7.25 o -1 -9 1 2248.31 2224.62 20.31 o 0 -9 1 2234.54 2177.72 19.79 o 1 -9 1 38.17 35.69 1.21 o 2 -9 1 1110.86 1140.27 11.52 o 3 -9 1 1346.81 1346.61 14.19 o 4 -9 1 0.89 3.26 1.44 o 5 -9 1 180.94 181.49 3.86 o 6 -9 1 210.43 204.06 4.31 o 7 -9 1 2.19 2.75 2.43 o 8 -9 1 83.62 108.47 6.86 o -5 -8 1 369.05 405.42 6.98 o -4 -8 1 290.46 295.53 4.67 o -3 -8 1 26.88 25.61 1.22 o -2 -8 1 1240.95 1234.60 11.98 o -1 -8 1 2757.65 2834.72 25.19 o 0 -8 1 1353.87 1357.44 12.75 o 1 -8 1 488.40 473.94 5.19 o 2 -8 1 1650.25 1709.60 15.56 o 3 -8 1 585.29 576.87 6.01 o 4 -8 1 0.29 1.67 0.53 o 5 -8 1 670.95 641.26 9.15 o 6 -8 1 317.39 311.22 5.54 o 7 -8 1 11.36 8.52 2.69 o 8 -8 1 63.50 75.80 5.74 o -5 -7 1 476.15 468.89 6.68 o -4 -7 1 177.79 199.31 9.37 o -3 -7 1 4.11 2.18 0.68 o -2 -7 1 563.98 562.61 6.11 o -1 -7 1 1066.49 1125.65 10.72 o 0 -7 1 656.52 710.33 7.12 o 1 -7 1 2965.40 2904.83 25.40 o 2 -7 1 1921.59 1937.84 17.26 o 3 -7 1 100.58 95.59 1.64 o 4 -7 1 128.47 131.57 2.01 o 5 -7 1 2085.51 2040.92 24.77 o 6 -7 1 1019.16 1003.83 13.40 o 7 -7 1 13.33 15.43 2.00 o 8 -7 1 119.28 121.68 7.09 o -6 -6 1 8.16 5.25 1.74 o -5 -6 1 331.16 360.90 5.41 o -4 -6 1 669.19 680.51 7.31 o -3 -6 1 74.32 63.76 1.59 o -2 -6 1 872.51 883.90 8.67 o -1 -6 1 685.56 724.40 7.19 o 0 -6 1 429.13 473.75 4.93 o 1 -6 1 5059.38 5123.82 65.77 o 2 -6 1 2405.27 2374.68 20.73 o 3 -6 1 186.73 176.49 2.63 o 4 -6 1 623.75 577.89 6.62 o 5 -6 1 1019.17 982.79 12.79 o 6 -6 1 395.83 409.22 6.52 o 7 -6 1 26.66 20.92 1.52 o 8 -6 1 132.95 132.32 7.33 o -6 -5 1 138.78 129.06 3.66 o -5 -5 1 871.09 830.29 9.81 o -4 -5 1 395.33 408.48 4.80 o -3 -5 1 32.36 35.21 1.13 o -2 -5 1 1756.02 1708.48 15.38 o -1 -5 1 2534.68 2447.54 21.40 o 0 -5 1 246.43 292.32 3.25 o 1 -5 1 3214.04 3326.73 75.12 o 2 -5 1 3785.02 3794.90 43.46 o 3 -5 1 1223.39 1314.10 13.43 o 4 -5 1 352.68 338.91 4.20 o 5 -5 1 880.03 874.94 11.52 o 6 -5 1 172.83 173.59 3.67 o 7 -5 1 0.06 -0.98 0.98 o 8 -5 1 135.96 138.14 7.41 o -7 -4 1 0.10 -0.19 1.16 o -6 -4 1 146.97 138.64 3.62 o -5 -4 1 1102.32 1077.14 14.79 o -4 -4 1 239.69 259.40 3.33 o -3 -4 1 94.06 90.01 2.59 o -2 -4 1 678.19 552.68 5.49 o -1 -4 1 11330.44 11590.48 111.61 o 0 -4 1 55.76 75.90 1.62 o 1 -4 1 156.96 142.66 3.83 o 2 -4 1 13140.66 12462.92 335.99 o 3 -4 1 490.64 510.00 6.57 o 4 -4 1 173.89 185.23 2.57 o 5 -4 1 1055.97 1027.36 13.19 o 6 -4 1 72.95 68.66 2.81 o 7 -4 1 2.90 0.66 0.95 o 8 -4 1 70.06 69.34 5.25 o -7 -3 1 22.50 20.93 1.74 o -6 -3 1 603.99 582.22 8.81 o -5 -3 1 669.90 631.74 7.57 o -4 -3 1 509.46 508.34 5.29 o -3 -3 1 177.84 169.03 2.17 o -2 -3 1 6033.64 6171.31 59.42 o -1 -3 1 17819.37 18436.56 495.14 o 0 -3 1 4632.12 4940.17 109.50 o 1 -3 1 581.47 618.14 14.34 o 2 -3 1 1439.00 1395.93 18.69 o 3 -3 1 1481.56 1561.57 18.87 o 4 -3 1 395.68 397.68 5.76 o 5 -3 1 1090.88 1005.16 12.94 o 6 -3 1 308.30 307.10 5.32 o 7 -3 1 18.21 17.76 1.70 o 8 -3 1 54.36 52.57 3.06 o -7 -2 1 128.71 141.71 3.68 o -6 -2 1 495.57 518.75 10.08 o -5 -2 1 50.05 54.08 1.51 o -4 -2 1 303.52 286.24 3.25 o -3 -2 1 186.13 235.64 5.19 o -2 -2 1 1024.94 1020.27 12.17 o -1 -2 1 3858.47 3923.10 46.05 o 0 -2 1 224.95 241.41 3.25 o 1 -2 1 1133.42 1080.97 31.35 o 2 -2 1 456.27 432.88 5.50 o 3 -2 1 1629.75 1808.50 27.03 o 4 -2 1 4797.49 4902.71 56.09 o 5 -2 1 1608.07 1535.05 18.90 o 6 -2 1 477.77 476.71 7.34 o 7 -2 1 113.65 114.57 3.14 o 8 -2 1 315.58 306.28 7.45 o -8 -1 1 202.91 203.78 9.50 o -7 -1 1 129.60 130.46 3.39 o -6 -1 1 62.72 70.69 2.70 o -5 -1 1 858.60 853.19 9.36 o -4 -1 1 3467.24 3461.58 33.96 o -3 -1 1 13.97 19.50 1.09 o -2 -1 1 6016.03 6224.58 70.20 o -1 -1 1 22.72 27.82 1.21 o 0 -1 1 373.12 391.16 5.54 o 1 -1 1 5701.05 5805.95 165.04 o 2 -1 1 217.35 224.71 4.41 o 3 -1 1 6.08 11.78 1.30 o 4 -1 1 3357.57 3247.47 51.21 o 5 -1 1 698.09 701.13 9.62 o 6 -1 1 216.30 228.41 4.47 o 7 -1 1 89.86 92.57 3.70 o 8 -1 1 325.66 319.12 6.37 o -8 0 1 193.65 190.81 8.92 o -7 0 1 7.99 6.89 1.11 o -6 0 1 353.77 353.78 5.72 o -5 0 1 1025.67 1065.08 11.42 o -4 0 1 155.83 153.71 2.61 o -3 0 1 856.33 913.35 11.02 o -2 0 1 1269.72 1245.55 14.61 o -1 0 1 3273.23 3420.99 96.95 o 0 0 1 101.44 86.50 2.03 o 1 0 1 8857.38 8747.16 266.99 o 2 0 1 4525.13 4631.46 90.94 o 3 0 1 707.96 683.79 12.18 o 4 0 1 877.87 835.71 9.04 o 5 0 1 2441.93 2400.85 28.81 o 6 0 1 235.18 218.53 4.79 o 7 0 1 88.87 99.70 3.07 o -8 1 1 59.07 58.23 4.97 o -7 1 1 1.88 16.63 2.30 o -6 1 1 146.36 141.87 3.94 o -5 1 1 931.51 910.72 9.73 o -4 1 1 33.46 40.01 3.18 o -3 1 1 6314.42 6655.34 75.32 o -2 1 1 24543.00 23623.18 626.72 o -1 1 1 6596.67 6780.09 78.31 o 0 1 1 1550.67 1612.84 40.76 o 1 1 1 14608.42 14510.71 1073.25 o 2 1 1 7798.04 7684.67 121.78 o 3 1 1 16.93 16.85 1.85 o 4 1 1 775.72 825.96 14.41 o 5 1 1 1032.88 967.54 12.83 o 6 1 1 113.42 126.93 11.60 o 7 1 1 7.42 10.26 2.67 o -8 2 1 163.91 165.98 8.12 o -7 2 1 81.53 65.42 4.82 o -6 2 1 593.02 582.19 8.25 o -5 2 1 334.25 318.92 4.00 o -4 2 1 381.62 405.30 5.48 o -3 2 1 6560.21 6748.14 76.18 o -2 2 1 27673.67 26020.45 936.61 o -1 2 1 757.84 833.55 9.86 o 0 2 1 509.82 493.99 6.24 o 1 2 1 8637.09 8628.68 97.35 o 2 2 1 5398.30 5538.36 53.57 o 3 2 1 776.53 863.92 9.35 o 4 2 1 953.14 966.64 9.19 o 5 2 1 597.41 575.12 8.50 o 6 2 1 45.26 44.27 2.07 o 7 2 1 27.21 27.37 1.93 o -8 3 1 130.56 131.18 7.03 o -7 3 1 100.73 106.57 5.93 o -6 3 1 335.06 330.43 5.29 o -5 3 1 2130.15 2162.69 21.62 o -4 3 1 1059.20 1078.73 13.11 o -3 3 1 455.62 428.74 7.14 o -2 3 1 6682.85 6977.79 79.17 o -1 3 1 1048.66 1134.34 13.44 o 0 3 1 51.00 62.12 5.04 o 1 3 1 7427.45 7679.49 107.29 o 2 3 1 1481.08 1541.12 13.76 o 3 3 1 800.71 790.56 7.67 o 4 3 1 713.42 727.65 7.34 o 5 3 1 31.91 40.95 3.15 o 6 3 1 60.98 55.40 3.00 o 7 3 1 199.45 196.15 4.83 o -8 4 1 153.03 135.71 7.16 o -7 4 1 309.95 311.75 11.14 o -6 4 1 1503.97 1455.22 18.05 o -5 4 1 5052.06 5144.24 50.07 o -4 4 1 1675.36 1644.50 19.51 o -3 4 1 1448.17 1365.66 16.23 o -2 4 1 954.46 925.74 11.25 o -1 4 1 365.22 329.97 5.76 o 0 4 1 215.28 197.11 3.04 o 1 4 1 113.12 139.66 2.87 o 2 4 1 203.16 188.09 2.51 o 3 4 1 221.30 220.55 3.30 o 4 4 1 73.98 88.46 2.66 o 5 4 1 122.90 140.27 3.60 o 6 4 1 26.70 30.73 1.98 o -8 5 1 2.18 4.39 2.43 o -7 5 1 75.38 74.30 5.05 o -6 5 1 774.84 766.89 13.27 o -5 5 1 806.97 809.33 8.87 o -4 5 1 7.31 8.15 0.76 o -3 5 1 1010.81 973.57 12.04 o -2 5 1 906.52 927.16 9.67 o -1 5 1 4371.03 4531.54 43.04 o 0 5 1 1501.41 1371.65 12.49 o 1 5 1 1312.92 1249.79 11.55 o 2 5 1 939.40 898.43 8.74 o 3 5 1 469.37 435.92 5.52 o 4 5 1 838.70 829.06 8.55 o 5 5 1 436.38 437.58 7.51 o 6 5 1 11.81 12.24 1.64 o -8 6 1 26.90 26.74 3.64 o -7 6 1 105.80 106.50 6.04 o -6 6 1 52.50 54.81 4.19 o -5 6 1 74.47 66.48 1.61 o -4 6 1 439.00 433.92 4.60 o -3 6 1 2490.66 2494.49 21.81 o -2 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