#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:57:48 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180931 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/11/2201165.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_2201165_Fobs loop_ _publ_author_name 'Li, Wei' 'Tong, Ming-Liang' 'Chen, Xiao-Ming' 'Yuan, Ji-Xin' 'Hu, Mao-Lin' _publ_section_title ; Bis(3-amino-2-chloropyridine-\kN)silver(I) perchlorate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m203 _journal_page_last m205 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.720 _cell_angle_gamma 90.000 _cell_length_a 7.7770 _cell_length_b 26.9040 _cell_length_c 7.6000 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file ob6124Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AG1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 259.73 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 15134.44 14373.59 82.91 o 2 0 0 3402.06 3548.01 38.49 o 3 0 0 14284.09 13804.43 84.53 o 4 0 0 12673.19 12251.17 201.67 o 5 0 0 917.84 904.03 34.33 o 6 0 0 1512.38 1563.36 46.85 o 7 0 0 484.07 552.58 36.12 o 8 0 0 112.97 75.29 30.61 o 9 0 0 1387.95 1448.34 99.13 o 1 1 0 7645.58 7719.17 47.80 o 2 1 0 9648.30 9507.19 138.50 o 3 1 0 6967.28 6985.23 229.69 o 4 1 0 195.79 298.41 37.15 o 5 1 0 3122.49 3106.27 57.89 o 6 1 0 1922.37 1779.21 51.51 o 7 1 0 440.97 429.95 65.39 o 8 1 0 51.26 4.16 33.58 o 9 1 0 415.65 434.62 48.30 o 1 2 0 5640.36 6304.94 137.21 o 2 2 0 288.03 283.01 14.44 o 3 2 0 2627.05 2631.13 40.07 o 4 2 0 5703.44 5752.10 129.96 o 5 2 0 3229.75 3120.92 58.35 o 6 2 0 396.05 308.71 31.47 o 7 2 0 205.38 262.62 32.80 o 8 2 0 102.43 194.06 44.34 o 9 2 0 132.46 92.09 37.32 o 1 3 0 9263.94 9866.15 75.67 o 2 3 0 13455.67 13590.89 74.86 o 3 3 0 4988.46 5105.10 80.42 o 4 3 0 5080.80 5318.89 65.28 o 5 3 0 34.05 89.18 18.53 o 6 3 0 383.51 339.35 61.94 o 7 3 0 182.38 165.24 30.37 o 8 3 0 34.65 12.53 31.29 o 9 3 0 10.03 81.88 30.80 o 0 4 0 19203.81 17448.25 93.96 o 1 4 0 571.31 660.27 26.54 o 2 4 0 0.46 15.99 11.50 o 3 4 0 7068.08 6955.01 178.57 o 4 4 0 1095.82 1031.60 33.06 o 5 4 0 481.43 428.76 29.35 o 6 4 0 103.75 94.09 25.92 o 7 4 0 1277.96 1243.63 51.51 o 8 4 0 34.13 60.37 29.60 o 9 4 0 638.93 542.81 51.78 o 1 5 0 11773.08 11791.84 154.77 o 2 5 0 24871.35 24864.49 111.42 o 3 5 0 23535.86 23205.15 138.18 o 4 5 0 2396.78 2445.36 77.95 o 5 5 0 2293.17 2370.22 88.35 o 6 5 0 5423.60 5434.82 87.84 o 7 5 0 1810.16 1889.81 132.64 o 8 5 0 23.15 61.10 31.18 o 9 5 0 43.09 61.31 38.22 o 0 6 0 864.53 735.26 27.87 o 1 6 0 14781.27 14605.97 371.87 o 2 6 0 4695.93 4811.41 86.18 o 3 6 0 940.71 901.85 28.76 o 4 6 0 5069.73 5069.92 68.50 o 5 6 0 1180.12 1101.70 41.06 o 6 6 0 539.40 537.37 35.63 o 7 6 0 87.27 80.60 29.90 o 8 6 0 701.48 736.06 55.42 o 9 6 0 0.37 81.62 35.61 o 1 7 0 7883.74 7520.41 60.28 o 2 7 0 19785.84 20467.26 109.84 o 3 7 0 4042.23 3997.40 73.95 o 4 7 0 266.84 254.19 24.73 o 5 7 0 20.02 38.37 21.15 o 6 7 0 625.90 646.44 38.58 o 7 7 0 1.36 6.35 28.88 o 8 7 0 239.18 201.82 81.91 o 9 7 0 129.22 120.84 39.44 o 0 8 0 27277.58 23766.88 153.80 o 1 8 0 2119.84 2127.82 35.60 o 2 8 0 2.36 -6.07 14.12 o 3 8 0 2753.13 2696.20 169.69 o 4 8 0 170.87 177.14 22.40 o 5 8 0 6.53 9.48 20.86 o 6 8 0 1233.78 1204.55 111.75 o 7 8 0 202.23 178.83 42.78 o 8 8 0 6.88 -4.22 38.46 o 9 8 0 139.38 194.65 67.77 o 1 9 0 284.74 277.16 19.18 o 2 9 0 8287.11 8360.35 96.78 o 3 9 0 4256.84 4350.76 61.38 o 4 9 0 2.77 -21.29 21.29 o 5 9 0 1648.53 1701.16 51.21 o 6 9 0 2120.29 2183.36 63.67 o 7 9 0 67.73 62.45 29.65 o 8 9 0 151.26 196.16 58.22 o 9 9 0 322.41 288.72 46.66 o 0 10 0 25255.67 23822.22 172.24 o 1 10 0 35882.07 32587.26 361.37 o 2 10 0 1974.67 2008.21 53.31 o 3 10 0 372.33 337.68 88.45 o 4 10 0 14388.80 14425.46 240.41 o 5 10 0 7932.52 8155.69 103.65 o 6 10 0 213.12 219.58 33.18 o 7 10 0 193.79 125.50 36.48 o 8 10 0 1422.16 1487.88 67.33 o 9 10 0 43.29 63.32 40.85 o 1 11 0 7415.53 7180.11 124.52 o 2 11 0 4295.74 4250.61 60.01 o 3 11 0 1160.74 1042.05 34.70 o 4 11 0 862.24 860.38 35.93 o 5 11 0 505.72 553.07 37.89 o 6 11 0 844.76 881.05 46.25 o 7 11 0 949.97 873.29 51.01 o 8 11 0 3.95 14.94 36.37 o 9 11 0 150.81 201.17 45.82 o 0 12 0 7968.69 7587.95 107.91 o 1 12 0 8255.92 8215.33 81.08 o 2 12 0 3046.29 2884.14 52.37 o 3 12 0 93.84 61.31 21.33 o 4 12 0 4357.57 4170.65 175.00 o 5 12 0 2291.89 2397.93 152.75 o 6 12 0 11.33 6.28 26.50 o 7 12 0 177.18 209.70 62.79 o 8 12 0 245.62 258.27 93.19 o 9 12 0 75.45 44.37 77.14 o 1 13 0 534.65 568.66 49.96 o 2 13 0 501.51 521.48 41.48 o 3 13 0 4263.63 4059.98 68.60 o 4 13 0 0.06 -27.78 34.75 o 5 13 0 838.25 795.97 42.42 o 6 13 0 638.21 659.22 43.77 o 7 13 0 177.88 157.80 61.70 o 8 13 0 1.07 12.83 43.44 o 0 14 0 556.43 576.37 38.70 o 1 14 0 6999.38 6687.63 79.18 o 2 14 0 756.89 652.80 31.73 o 3 14 0 423.93 458.17 30.83 o 4 14 0 630.18 677.62 36.56 o 5 14 0 375.83 349.24 35.81 o 6 14 0 1213.43 1278.66 56.51 o 7 14 0 328.58 369.23 83.64 o 8 14 0 608.88 659.06 109.52 o 1 15 0 8188.69 7588.09 135.48 o 2 15 0 15496.35 14959.54 496.60 o 3 15 0 5597.79 5586.73 135.04 o 4 15 0 51.36 43.57 25.34 o 5 15 0 82.44 123.76 56.94 o 6 15 0 1415.89 1421.62 59.34 o 7 15 0 805.62 744.29 89.32 o 8 15 0 191.75 169.77 46.22 o 0 16 0 5618.14 5404.12 108.27 o 1 16 0 98.32 177.30 25.33 o 2 16 0 1916.94 1962.83 82.89 o 3 16 0 1695.09 1681.76 77.84 o 4 16 0 2817.79 2687.83 67.21 o 5 16 0 1215.54 1215.78 53.01 o 6 16 0 239.05 260.26 36.87 o 7 16 0 1217.47 1319.02 65.00 o 8 16 0 333.49 335.39 50.35 o 1 17 0 4861.57 4554.35 100.78 o 2 17 0 8240.39 7893.54 185.38 o 3 17 0 636.11 619.78 37.97 o 4 17 0 961.91 934.88 73.25 o 5 17 0 149.38 185.55 50.64 o 6 17 0 204.03 145.86 70.40 o 7 17 0 582.41 612.01 52.99 o 8 17 0 306.32 281.12 54.06 o 0 18 0 445.02 417.63 45.60 o 1 18 0 1400.12 1315.91 45.66 o 2 18 0 0.80 19.13 23.80 o 3 18 0 8.87 13.57 24.20 o 4 18 0 48.24 62.83 54.28 o 5 18 0 48.70 56.48 29.33 o 6 18 0 16.97 59.06 31.64 o 7 18 0 22.32 49.42 34.57 o 8 18 0 43.08 76.86 43.32 o 1 19 0 420.67 409.19 33.03 o 2 19 0 1759.90 1764.90 52.28 o 3 19 0 36.33 93.10 48.43 o 4 19 0 41.24 95.71 46.03 o 5 19 0 511.15 501.19 84.74 o 6 19 0 104.46 97.60 35.88 o 7 19 0 106.95 106.46 35.46 o 8 19 0 54.98 64.28 42.86 o 0 20 0 6421.55 6738.12 136.17 o 1 20 0 1236.99 1197.52 79.57 o 2 20 0 3110.35 3068.76 70.35 o 3 20 0 926.50 1034.34 46.10 o 4 20 0 4502.73 4408.17 90.41 o 5 20 0 2290.58 2276.81 72.98 o 6 20 0 405.66 414.03 45.11 o 7 20 0 390.99 434.59 124.50 o 1 21 0 1778.58 1818.51 56.58 o 2 21 0 4027.31 4154.65 137.44 o 3 21 0 128.54 129.42 30.39 o 4 21 0 77.25 35.54 32.70 o 5 21 0 614.05 572.57 65.62 o 6 21 0 376.18 358.36 44.54 o 7 21 0 378.54 360.89 50.87 o 0 22 0 1732.47 1934.11 83.53 o 1 22 0 1015.61 1044.63 67.37 o 2 22 0 241.40 277.96 36.10 o 3 22 0 249.63 186.99 41.28 o 4 22 0 1602.48 1576.41 96.76 o 5 22 0 934.46 857.92 54.25 o 6 22 0 295.12 296.78 43.24 o 7 22 0 51.79 68.65 47.12 o 1 23 0 727.44 792.89 92.36 o 2 23 0 1493.83 1619.70 59.49 o 3 23 0 185.88 204.85 38.88 o 4 23 0 8.10 12.99 29.31 o 5 23 0 25.70 41.49 32.79 o 6 23 0 173.59 157.97 40.86 o 7 23 0 23.68 -17.47 41.46 o 0 24 0 487.23 496.72 53.91 o 1 24 0 72.98 108.30 28.73 o 2 24 0 0.76 43.00 36.28 o 3 24 0 539.99 463.07 43.29 o 4 24 0 805.13 890.34 49.76 o 5 24 0 85.77 54.94 38.57 o 6 24 0 13.08 11.95 68.22 o 1 25 0 1847.40 1800.91 63.65 o 2 25 0 5269.51 5266.99 103.52 o 3 25 0 725.21 792.79 77.13 o 4 25 0 50.10 71.96 32.07 o 5 25 0 204.85 260.39 40.06 o 6 25 0 254.15 285.33 43.69 o 0 26 0 1734.96 1832.50 93.05 o 1 26 0 2978.22 2907.33 78.74 o 2 26 0 3.26 124.42 54.31 o 3 26 0 646.40 622.21 48.06 o 4 26 0 738.30 824.27 92.77 o 5 26 0 262.23 240.32 101.44 o 6 26 0 12.65 82.26 38.01 o 1 27 0 1233.13 1420.52 103.45 o 2 27 0 1271.09 1309.23 61.57 o 3 27 0 1548.49 1748.10 90.67 o 4 27 0 16.18 15.68 40.63 o 5 27 0 1.32 -34.14 38.34 o 6 27 0 441.03 465.18 53.45 o 0 28 0 72.72 41.69 44.75 o 1 28 0 29.03 27.59 34.37 o 2 28 0 332.52 330.38 42.69 o 3 28 0 73.93 39.92 34.85 o 4 28 0 7.73 4.93 37.42 o 5 28 0 3.74 72.59 39.13 o 1 29 0 468.67 504.64 43.63 o 2 29 0 124.22 178.32 37.31 o 3 29 0 10.04 -19.63 35.78 o 4 29 0 177.09 241.54 42.54 o 5 29 0 8.24 48.62 40.18 o 0 30 0 594.42 642.28 76.04 o 1 30 0 1381.47 1341.75 67.47 o 2 30 0 16.23 38.49 34.30 o 3 30 0 242.72 130.15 43.95 o 4 30 0 792.97 809.96 62.21 o 1 31 0 162.40 156.67 43.45 o 2 31 0 459.78 564.27 47.29 o 3 31 0 548.92 570.75 68.65 o 4 31 0 66.23 67.55 44.37 o 0 32 0 888.88 758.38 87.82 o 1 32 0 412.28 426.08 60.62 o 2 32 0 1.56 23.13 37.74 o 3 32 0 296.51 276.16 50.21 o 1 33 0 61.81 73.97 51.92 o 2 33 0 36.74 -3.69 41.27 o 3 33 0 4.66 23.85 39.50 o 0 34 0 14.55 116.87 49.10 o 1 34 0 21.97 24.57 71.25 o 2 34 0 57.32 13.17 39.93 o -9 1 1 0.29 16.05 44.31 o -8 1 1 40.56 46.48 39.51 o -7 1 1 1780.50 1817.03 84.36 o -6 1 1 197.94 202.06 36.51 o -5 1 1 87.26 157.29 27.37 o -4 1 1 277.72 222.04 28.65 o -3 1 1 265.41 312.04 23.47 o -2 1 1 209.89 214.71 23.03 o -1 1 1 10159.84 10644.99 69.00 o 0 1 1 11.99 0.45 9.97 o 1 1 1 39.78 40.41 13.87 o 2 1 1 21467.66 20887.53 138.66 o 3 1 1 4042.88 4362.93 76.37 o 4 1 1 477.78 404.61 35.63 o 5 1 1 1941.54 1887.73 69.60 o 6 1 1 497.49 387.62 50.84 o 7 1 1 336.16 351.95 47.77 o 8 1 1 233.35 249.37 58.63 o 9 1 1 86.56 79.92 60.42 o -9 2 1 672.42 549.30 68.69 o -8 2 1 427.93 406.71 52.57 o -7 2 1 1080.56 1124.62 66.53 o -6 2 1 81.41 26.92 34.33 o -5 2 1 3226.40 3124.49 79.30 o -4 2 1 10515.15 9764.10 120.32 o -3 2 1 6902.55 6543.93 87.69 o -2 2 1 34093.98 29808.67 167.30 o -1 2 1 8216.94 8566.27 65.87 o 0 2 1 35108.79 38213.74 131.82 o 1 2 1 196.22 210.82 18.23 o 2 2 1 708.05 721.05 30.02 o 3 2 1 1288.45 1282.95 45.65 o 4 2 1 3938.81 3611.00 81.54 o 5 2 1 2899.64 2653.55 81.82 o 6 2 1 599.72 518.44 52.13 o 7 2 1 2593.37 2612.53 100.07 o 8 2 1 571.02 557.98 64.72 o 9 2 1 308.72 272.84 67.33 o -9 3 1 260.56 392.79 61.70 o -8 3 1 87.73 0.00 45.59 o -7 3 1 2037.65 1987.76 82.64 o -6 3 1 1315.76 1310.55 61.75 o -5 3 1 818.42 830.73 46.06 o -4 3 1 106.65 84.27 24.74 o -3 3 1 2377.83 2493.58 57.53 o -2 3 1 23874.90 21455.48 144.12 o -1 3 1 5429.62 6041.81 60.38 o 0 3 1 4228.51 4451.18 47.51 o 1 3 1 7798.33 8184.48 74.61 o 2 3 1 34160.22 32025.67 178.75 o 3 3 1 844.57 744.88 38.27 o 4 3 1 473.05 484.18 35.63 o 5 3 1 2381.49 2250.36 76.15 o 6 3 1 2164.19 2182.92 82.20 o 7 3 1 400.64 379.34 56.91 o 8 3 1 20.33 49.10 42.58 o 9 3 1 141.13 94.31 62.98 o -9 4 1 18.34 -24.74 54.28 o -8 4 1 510.91 417.60 61.26 o -7 4 1 99.98 82.99 40.41 o -6 4 1 201.51 192.91 37.34 o -5 4 1 1028.48 974.77 52.60 o -4 4 1 4045.35 4071.68 83.77 o -3 4 1 1494.03 1405.00 46.57 o -2 4 1 1804.43 1783.71 45.73 o -1 4 1 2911.08 3149.21 48.09 o 0 4 1 23.25 43.48 13.87 o 1 4 1 3521.13 3685.06 54.27 o 2 4 1 1165.93 1200.17 38.74 o 3 4 1 2450.24 2506.77 61.86 o 4 4 1 3248.88 3297.48 80.59 o 5 4 1 1433.04 1528.58 66.56 o 6 4 1 36.38 79.92 34.33 o 7 4 1 6.87 -13.04 42.13 o 8 4 1 677.19 704.02 66.90 o 9 4 1 64.84 36.95 59.08 o -9 5 1 3.83 54.28 42.13 o -8 5 1 300.68 294.14 57.80 o -7 5 1 51.41 -5.63 46.93 o -6 5 1 945.21 892.89 56.49 o -5 5 1 84.47 103.39 29.09 o -4 5 1 0.33 3.07 23.02 o -3 5 1 957.65 998.60 40.90 o -2 5 1 264.84 280.34 25.65 o -1 5 1 12957.71 14068.69 105.75 o 0 5 1 3272.86 3523.54 50.75 o 1 5 1 6955.13 7321.19 79.18 o 2 5 1 4276.26 4239.90 69.90 o 3 5 1 824.18 731.78 39.16 o 4 5 1 18.33 17.39 24.74 o 5 5 1 156.95 163.37 39.52 o 6 5 1 2.14 24.36 33.44 o 7 5 1 660.71 584.95 60.82 o 8 5 1 148.58 211.57 52.56 o 9 5 1 58.41 51.28 50.83 o -9 6 1 40.60 -8.25 50.83 o -8 6 1 1.78 25.19 39.96 o -7 6 1 1690.57 1801.20 87.42 o -6 6 1 69.35 132.09 32.61 o -5 6 1 932.58 1059.07 54.77 o -4 6 1 6076.64 6384.13 109.25 o -3 6 1 2604.17 2567.12 65.35 o -2 6 1 4751.43 4860.19 77.02 o -1 6 1 150.09 150.80 21.30 o 0 6 1 8359.30 8737.50 84.82 o 1 6 1 1255.89 1272.08 37.86 o 2 6 1 28.97 79.09 19.12 o 3 6 1 822.66 866.52 41.72 o 4 6 1 3237.69 3231.37 82.76 o 5 6 1 795.20 837.62 54.31 o 6 6 1 94.76 69.05 41.30 o 7 6 1 1007.24 1037.12 74.33 o 8 6 1 382.97 361.48 61.71 o 9 6 1 124.73 52.11 65.15 o -9 7 1 161.60 229.41 58.25 o -8 7 1 38.56 94.69 38.68 o -7 7 1 2465.47 2435.41 97.00 o -6 7 1 3964.81 4082.68 113.27 o -5 7 1 614.31 623.26 47.78 o -4 7 1 18.35 26.92 26.09 o -3 7 1 3910.13 4038.12 82.01 o -2 7 1 4001.83 3808.51 70.79 o -1 7 1 4119.82 4076.67 64.77 o 0 7 1 71.63 92.52 20.01 o 1 7 1 10294.30 10638.17 105.93 o 2 7 1 27582.39 28395.15 191.73 o 3 7 1 5178.49 5311.29 95.18 o 4 7 1 788.02 830.27 48.24 o 5 7 1 3766.69 3791.75 101.92 o 6 7 1 2114.57 2082.32 87.45 o 7 7 1 300.71 298.04 53.46 o 8 7 1 0.65 20.01 52.11 o 9 7 1 62.18 105.11 59.52 o -9 8 1 56.02 92.96 51.28 o -8 8 1 1060.76 1196.66 83.48 o -7 8 1 54.54 66.49 44.31 o -6 8 1 228.56 174.69 45.21 o -5 8 1 2434.80 2610.94 82.69 o -4 8 1 15055.98 15253.17 177.02 o -3 8 1 859.71 947.10 47.80 o -2 8 1 396.26 326.87 30.45 o -1 8 1 24729.94 24076.13 165.04 o 0 8 1 2445.82 2434.08 53.66 o 1 8 1 15434.59 15631.60 134.06 o 2 8 1 794.90 808.36 38.27 o 3 8 1 7672.63 7318.71 112.45 o 4 8 1 6168.65 6153.35 115.72 o 5 8 1 11027.18 11324.38 173.81 o 6 8 1 159.04 167.71 46.93 o 7 8 1 276.92 284.16 56.08 o 8 8 1 993.23 1058.36 87.82 o 9 8 1 128.96 126.40 59.97 o -9 9 1 139.62 149.42 58.25 o -8 9 1 5.88 -15.22 54.28 o -7 9 1 19.89 -9.97 38.68 o -6 9 1 3907.52 4089.59 116.72 o -5 9 1 276.59 241.59 40.41 o -4 9 1 25.60 32.16 29.54 o -3 9 1 8731.36 8674.10 125.80 o -2 9 1 18478.25 16777.50 157.26 o -1 9 1 29.72 46.03 22.57 o 0 9 1 0.05 8.69 19.56 o 1 9 1 4986.73 4894.11 79.99 o 2 9 1 2580.75 2906.45 67.52 o 3 9 1 8920.98 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