#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/51/2205113.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_2205113_Fobs loop_ _publ_author_name 'Shao, Si-Chang' 'You, Zhong-Lu' 'Zhang, Shu-Ping' 'Zhu, Hai-Liang' 'Ng, Seik Weng' _publ_section_title ; Bis[\m-3,5-bis(2-pyridyl)-4-(4-isopropylphenyl)-4H-1,2,4-triazole]disilver(I) diperchlorate acetonitrile solvate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m265 _journal_page_last m267 _journal_volume 61 _journal_year 2005 _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 96.533 _cell_angle_gamma 90.000 _cell_length_a 15.8298 _cell_length_b 9.7850 _cell_length_c 30.0199 _exptl_crystal_F_000 2296.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file lh6344Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 750.15 _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 65083.59 73376.93 3438.34 o 4 0 0 8808.55 10329.75 406.27 o 6 0 0 35492.67 38756.69 1411.36 o 8 0 0 16525.08 17549.28 699.70 o 10 0 0 2610.50 3588.44 236.54 o 12 0 0 25279.09 25463.39 1420.54 o 14 0 0 2576.59 2296.24 354.25 o 16 0 0 235.14 63.06 196.96 o 18 0 0 2555.84 2599.48 442.10 o 20 0 0 22.84 84.31 264.98 o 1 1 0 6248.36 7568.94 176.10 o 5 1 0 11715.49 11714.26 432.02 o 7 1 0 14170.47 14550.41 415.20 o 9 1 0 13158.76 12888.07 388.42 o 11 1 0 3027.01 3203.90 168.46 o 13 1 0 2.16 -10.88 113.47 o 15 1 0 2.27 8.56 139.22 o 17 1 0 74.52 74.91 157.29 o 19 1 0 13.35 75.28 167.95 o 0 2 0 124074.70 136036.41 3050.64 o 2 2 0 26089.91 28215.86 626.64 o 4 2 0 2842.81 3076.57 137.79 o 6 2 0 1926.01 1879.87 141.83 o 8 2 0 1010.73 1120.90 110.02 o 10 2 0 979.30 1006.19 98.89 o 12 2 0 4178.50 3970.48 291.38 o 14 2 0 1386.44 1423.74 523.93 o 16 2 0 19.03 103.74 142.57 o 18 2 0 23.13 161.59 157.77 o 20 2 0 9.74 -72.98 219.63 o 1 3 0 7.10 12.61 26.42 o 3 3 0 23119.56 26080.18 592.09 o 5 3 0 9309.49 9535.39 286.64 o 7 3 0 1637.77 1353.70 267.42 o 9 3 0 5287.81 4837.56 307.13 o 11 3 0 46.94 30.07 82.64 o 13 3 0 116.48 301.25 136.81 o 15 3 0 177.33 192.43 141.19 o 17 3 0 13.42 -76.84 156.22 o 19 3 0 13.43 19.47 165.79 o 0 4 0 87307.80 94830.17 2151.64 o 2 4 0 1495.14 1293.54 60.28 o 4 4 0 27397.61 31082.55 713.18 o 6 4 0 52291.70 52003.69 1281.18 o 8 4 0 5258.85 5059.92 308.81 o 10 4 0 5704.27 5869.03 572.47 o 12 4 0 503.91 432.70 197.51 o 14 4 0 88.42 46.62 122.90 o 16 4 0 16.52 17.68 141.28 o 18 4 0 1612.09 1831.77 278.17 o 1 5 0 18682.06 18276.82 355.90 o 3 5 0 31441.02 30958.76 631.22 o 5 5 0 6114.58 6227.85 205.88 o 7 5 0 1545.09 1470.41 120.23 o 9 5 0 6294.22 6660.87 549.81 o 11 5 0 2137.37 2108.11 190.16 o 13 5 0 71.42 -6.00 101.85 o 15 5 0 504.67 702.69 182.60 o 17 5 0 0.13 69.66 148.78 o 0 6 0 7821.83 7141.10 224.41 o 2 6 0 12416.73 13767.52 504.46 o 4 6 0 2788.40 2495.93 141.97 o 6 6 0 900.25 937.71 96.27 o 8 6 0 730.73 944.63 136.53 o 10 6 0 638.35 567.92 172.57 o 12 6 0 2600.41 3107.72 358.64 o 14 6 0 23.70 150.98 133.34 o 16 6 0 130.09 214.67 235.93 o 1 7 0 2934.63 3184.16 149.11 o 3 7 0 624.30 907.15 95.94 o 5 7 0 267.91 365.63 81.65 o 7 7 0 281.73 303.37 94.07 o 9 7 0 2199.11 2033.65 186.70 o 11 7 0 108.38 -97.27 101.60 o 13 7 0 1180.61 942.71 218.31 o 15 7 0 224.71 136.03 220.34 o 0 8 0 14556.97 15132.77 1069.12 o 2 8 0 3233.65 3581.26 245.42 o 4 8 0 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717.54 188.27 o 18 2 1 249.89 444.51 177.34 o 20 2 1 218.45 230.97 266.39 o -19 3 1 599.26 1061.41 242.70 o -17 3 1 473.12 488.68 183.83 o -15 3 1 114.07 14.17 242.66 o -13 3 1 1166.60 1039.14 217.48 o -11 3 1 24944.35 26710.33 1036.80 o -9 3 1 10575.64 10233.53 672.36 o -3 3 1 9242.01 9495.52 247.49 o -1 3 1 622.70 587.98 40.21 o 1 3 1 96396.72 104500.34 1986.11 o 3 3 1 23807.47 24407.38 557.99 o 5 3 1 20830.54 20950.71 549.18 o 7 3 1 40227.94 42542.94 1187.35 o 9 3 1 2872.97 2796.95 289.78 o 11 3 1 7018.43 7031.76 391.03 o 13 3 1 2362.99 2181.20 235.69 o 15 3 1 678.33 650.50 184.11 o 17 3 1 909.47 1026.73 226.55 o 19 3 1 492.07 748.09 297.57 o -18 4 1 40.19 141.70 168.15 o -16 4 1 13.25 170.87 238.06 o -14 4 1 51.78 235.44 205.82 o -12 4 1 2118.88 1856.37 219.10 o -10 4 1 3747.58 3682.55 229.80 o -8 4 1 177.22 133.00 78.91 o -6 4 1 2188.06 3053.22 176.67 o -4 4 1 5655.53 6247.82 191.76 o -2 4 1 7718.90 7353.34 177.30 o 0 4 1 29.16 39.55 25.38 o 2 4 1 1551.07 2125.38 75.79 o 4 4 1 762.92 948.13 74.12 o 6 4 1 455.39 438.80 77.66 o 8 4 1 312.58 420.08 89.13 o 10 4 1 2990.79 2535.23 350.35 o 12 4 1 120.21 101.34 104.00 o 14 4 1 89.51 201.57 146.29 o 16 4 1 107.94 3.35 140.67 o 18 4 1 3.80 136.09 153.51 o -17 5 1 263.17 193.99 227.43 o -15 5 1 13.74 2.20 151.62 o -13 5 1 95.03 -182.34 166.22 o -11 5 1 3329.92 3279.39 230.11 o -9 5 1 1857.51 1735.00 183.38 o -7 5 1 6826.06 6296.16 281.83 o -5 5 1 5873.63 6080.69 199.93 o -3 5 1 177.49 313.19 43.82 o -1 5 1 1240.82 1550.66 82.05 o 1 5 1 23526.54 26079.63 487.47 o 3 5 1 3087.98 2882.58 98.28 o 5 5 1 4576.52 4093.23 159.23 o 7 5 1 4451.66 4344.84 196.52 o 9 5 1 2541.15 2569.46 195.72 o 11 5 1 168.13 222.61 199.36 o 13 5 1 117.08 124.23 187.75 o 15 5 1 134.07 190.13 200.86 o 17 5 1 100.65 22.81 137.59 o -16 6 1 270.39 109.82 223.89 o -14 6 1 2739.19 3073.35 298.80 o -12 6 1 318.68 356.85 127.65 o -10 6 1 403.88 389.22 117.29 o -8 6 1 3761.55 3352.80 281.93 o -6 6 1 2885.46 2380.27 151.28 o -4 6 1 4218.45 4294.54 169.63 o 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