#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204441.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_2204441_Fobs loop_ _publ_author_name 'N\"ather, Christian' 'Beck, Andreas' _publ_section_title ; Redetermination of catena-Poly[[(4-methylpyridine-\kN)silver(I)]-\m~3~-bromo] ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1608 _journal_page_last m1610 _journal_volume 60 _journal_year 2004 _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 99.550 _cell_angle_gamma 90.000 _cell_length_a 8.8523 _cell_length_b 17.8849 _cell_length_c 9.9601 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.7574 _[local]_cod_data_source_file bt6539Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AgBr(4-Methylpyridin) bei 150 K (AB68)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 447.11 _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 16672.32 15165.51 361.54 o 1 1 0 0.39 -31.50 171.78 o 2 1 0 2567.21 2315.73 143.85 o 3 1 0 1254.76 1231.37 126.89 o 4 1 0 3339.79 2991.16 117.56 o 5 1 0 17.08 41.49 107.34 o 6 1 0 273.30 232.23 175.81 o 1 2 0 345.67 297.67 116.13 o 2 2 0 4856.71 4444.56 147.54 o 3 2 0 945.69 821.21 103.60 o 4 2 0 58354.59 57341.13 512.27 o 5 2 0 319.43 361.96 87.55 o 6 2 0 7085.31 7185.21 186.46 o 7 2 0 77.69 73.83 149.07 o 1 3 0 26.60 29.92 118.59 o 2 3 0 22937.91 21599.44 249.25 o 3 3 0 342.31 312.94 92.32 o 4 3 0 16004.03 15410.65 171.12 o 5 3 0 30.25 39.32 80.00 o 6 3 0 2210.76 2018.74 141.29 o 7 3 0 300.49 331.99 122.50 o 8 3 0 16258.82 15908.28 309.95 o 0 4 0 8260.71 7053.07 174.49 o 1 4 0 74.48 56.46 96.38 o 2 4 0 12983.83 12245.09 231.90 o 3 4 0 124.69 92.23 86.15 o 4 4 0 5170.22 4892.56 113.63 o 5 4 0 64.10 38.43 84.16 o 6 4 0 35509.73 35643.43 523.86 o 7 4 0 234.12 197.30 114.96 o 8 4 0 915.53 944.39 125.65 o 1 5 0 23.36 -13.40 100.16 o 2 5 0 19320.92 18254.94 323.73 o 3 5 0 591.19 615.69 84.76 o 4 5 0 3028.15 2947.38 81.54 o 5 5 0 5.12 -49.58 94.74 o 6 5 0 2157.49 2202.39 104.73 o 7 5 0 1055.39 1087.48 91.31 o 8 5 0 2335.90 2310.79 119.29 o 9 5 0 11.30 9.50 147.76 o 0 6 0 1496.42 1178.57 138.97 o 1 6 0 900.85 912.50 84.95 o 2 6 0 15633.27 14692.03 124.83 o 3 6 0 44.68 61.27 66.32 o 4 6 0 1914.09 1728.33 74.21 o 5 6 0 326.85 383.64 92.19 o 6 6 0 41456.04 43271.80 642.93 o 7 6 0 104.54 74.08 84.23 o 8 6 0 12.24 20.62 90.74 o 9 6 0 357.33 333.75 132.12 o 1 7 0 157.99 138.67 72.68 o 2 7 0 87203.23 87764.48 812.26 o 3 7 0 989.50 1086.34 83.32 o 4 7 0 64.90 172.96 68.34 o 5 7 0 340.58 258.66 76.89 o 6 7 0 13802.36 14139.79 178.06 o 7 7 0 3.12 -6.71 80.61 o 8 7 0 246.83 231.34 94.08 o 9 7 0 2.47 -83.67 116.31 o 10 7 0 1.44 0.38 170.54 o 0 8 0 41310.50 38668.46 191.49 o 1 8 0 445.36 280.56 83.27 o 2 8 0 551.04 554.34 64.62 o 3 8 0 51.79 35.45 62.32 o 4 8 0 33340.23 35312.40 151.39 o 5 8 0 571.38 531.43 91.73 o 6 8 0 2577.66 2527.31 89.21 o 7 8 0 4.99 -9.57 76.67 o 8 8 0 2042.03 2133.72 101.30 o 9 8 0 28.93 74.21 113.09 o 10 8 0 1078.86 971.83 158.42 o 1 9 0 237.04 323.84 82.34 o 2 9 0 55212.85 53472.06 553.86 o 3 9 0 8.34 -9.14 67.94 o 4 9 0 75.08 -62.46 93.16 o 5 9 0 208.70 242.54 88.88 o 6 9 0 8183.82 8508.48 100.33 o 7 9 0 750.22 693.34 75.05 o 8 9 0 125.78 126.87 88.26 o 9 9 0 308.31 364.60 116.04 o 10 9 0 108.85 122.36 132.61 o 0 10 0 92939.63 91063.51 458.60 o 1 10 0 346.25 321.74 76.80 o 2 10 0 830.08 992.41 60.55 o 3 10 0 2.21 -19.08 75.59 o 4 10 0 45150.86 46914.13 516.97 o 5 10 0 552.36 536.75 71.60 o 6 10 0 1420.01 1414.99 74.25 o 7 10 0 21.15 26.01 72.67 o 8 10 0 4110.12 4046.91 100.88 o 9 10 0 46.30 48.27 87.97 o 10 10 0 176.95 222.16 137.05 o 1 11 0 249.41 241.28 77.31 o 2 11 0 4198.24 4476.99 91.05 o 3 11 0 105.72 87.63 68.99 o 4 11 0 10046.64 10391.09 182.65 o 5 11 0 10.93 30.08 75.70 o 6 11 0 242.19 274.51 61.95 o 7 11 0 15.22 -33.51 106.27 o 8 11 0 5985.44 5974.21 132.93 o 9 11 0 324.10 314.69 103.62 o 10 11 0 124.71 -35.42 130.80 o 0 12 0 29003.63 30002.34 298.56 o 1 12 0 67.04 16.95 82.88 o 2 12 0 94.64 124.96 90.96 o 3 12 0 242.28 270.60 63.00 o 4 12 0 13324.56 13884.72 110.78 o 5 12 0 15.18 14.78 65.13 o 6 12 0 158.67 135.14 65.91 o 7 12 0 49.28 24.32 85.48 o 8 12 0 1360.79 1415.44 88.95 o 9 12 0 188.03 13.67 94.71 o 1 13 0 253.79 348.63 73.49 o 2 13 0 379.57 227.23 72.70 o 3 13 0 1516.85 1642.50 87.69 o 4 13 0 17980.76 18536.70 234.40 o 5 13 0 224.70 212.10 63.17 o 6 13 0 29.06 127.38 80.00 o 7 13 0 249.70 316.35 83.94 o 8 13 0 14554.19 13617.66 254.96 o 9 13 0 41.04 95.49 96.67 o 0 14 0 752.54 1002.19 102.06 o 1 14 0 152.63 74.91 61.74 o 2 14 0 2329.99 2261.50 80.28 o 3 14 0 306.41 360.44 83.37 o 4 14 0 587.95 586.29 65.33 o 5 14 0 277.64 348.42 75.05 o 6 14 0 4159.88 4221.26 81.54 o 7 14 0 2.32 -74.01 74.01 o 8 14 0 291.20 297.02 89.06 o 9 14 0 84.67 179.62 90.31 o 1 15 0 248.93 205.60 83.73 o 2 15 0 7485.26 7454.71 179.31 o 3 15 0 1947.68 1965.56 63.52 o 4 15 0 3158.40 3229.73 81.11 o 5 15 0 66.13 33.87 73.35 o 6 15 0 2195.62 2260.98 82.02 o 7 15 0 1043.83 952.63 68.79 o 8 15 0 3876.45 3728.36 106.53 o 0 16 0 2243.07 2330.89 96.18 o 1 16 0 173.20 97.77 58.57 o 2 16 0 2505.03 2578.18 72.92 o 3 16 0 15.20 -21.05 56.80 o 4 16 0 2646.01 2851.33 96.43 o 5 16 0 6.52 -60.55 78.45 o 6 16 0 3683.49 3533.92 114.22 o 7 16 0 161.37 175.32 86.53 o 8 16 0 7.79 -9.02 85.48 o 1 17 0 600.05 652.27 61.92 o 2 17 0 23365.22 24577.72 252.19 o 3 17 0 730.41 801.39 83.66 o 4 17 0 174.62 158.12 73.87 o 5 17 0 229.29 194.78 63.62 o 6 17 0 7535.25 7311.82 145.62 o 7 17 0 762.05 746.63 87.56 o 0 18 0 1230.07 1369.98 99.27 o 1 18 0 251.49 425.16 130.78 o 2 18 0 79.82 42.04 96.24 o 3 18 0 0.52 8.64 70.36 o 4 18 0 1043.81 1040.68 76.29 o 5 18 0 2.28 -32.99 74.46 o 6 18 0 4.04 -19.37 87.75 o 7 18 0 198.26 130.26 76.19 o 1 19 0 500.15 536.33 61.12 o 2 19 0 21057.12 21843.33 366.97 o 3 19 0 473.74 557.12 92.30 o 4 19 0 35.24 -9.75 62.65 o 5 19 0 23.74 27.07 68.86 o 6 19 0 5230.12 4915.09 193.78 o 0 20 0 4959.03 4767.90 98.96 o 1 20 0 117.47 144.41 73.63 o 2 20 0 723.41 744.53 102.99 o 3 20 0 25.79 -86.42 86.42 o 4 20 0 2534.26 2582.63 143.58 o 5 20 0 3.61 -77.81 77.81 o 6 20 0 2565.10 2451.09 95.03 o 1 21 0 210.48 161.82 64.41 o 2 21 0 1654.99 1546.83 81.19 o 3 21 0 247.69 477.68 105.72 o 4 21 0 1692.55 1289.95 113.97 o 5 21 0 2.07 -100.92 100.92 o 0 22 0 933.78 1073.16 110.29 o 1 22 0 25.17 -75.33 106.18 o 2 22 0 172.70 111.13 71.05 o 3 22 0 7.08 77.17 74.29 o 4 22 0 818.94 946.18 150.50 o 1 23 0 7.85 -50.51 95.89 o 2 23 0 43.23 42.02 93.77 o -7 0 1 183.41 195.28 136.68 o -5 0 1 1760.18 1739.74 118.27 o -3 0 1 5300.27 4997.71 159.14 o -1 0 1 55.58 126.19 158.92 o 1 0 1 87.14 99.60 157.77 o -8 1 1 28129.27 28106.70 280.79 o -7 1 1 6.18 -19.03 92.96 o -6 1 1 56.90 71.87 93.01 o -5 1 1 9.12 -7.93 75.07 o -3 1 1 1836.03 1657.44 98.00 o -2 1 1 15088.95 13592.66 148.69 o -1 1 1 28.41 149.07 93.69 o 1 1 1 4.34 48.82 117.33 o 2 1 1 7557.89 6463.47 229.44 o 3 1 1 233.55 260.18 166.18 o 4 1 1 8836.01 7714.68 265.74 o -8 2 1 3199.55 3151.18 145.19 o -7 2 1 0.69 36.68 94.59 o -6 2 1 12059.35 12328.70 172.30 o -5 2 1 41.87 18.87 76.43 o -4 2 1 417.95 452.68 81.36 o -3 2 1 0.11 27.55 90.79 o -1 2 1 4.52 19.34 92.05 o 0 2 1 4195.40 3692.09 110.18 o 1 2 1 45.24 91.40 100.67 o 2 2 1 9799.68 9013.49 206.27 o 3 2 1 148.39 118.81 119.82 o 4 2 1 43774.96 43485.71 718.25 o 5 2 1 643.35 564.48 132.47 o -9 3 1 78.78 83.65 227.14 o -8 3 1 5559.03 5526.73 128.10 o -7 3 1 137.95 135.62 96.67 o -6 3 1 1554.18 1668.44 100.57 o -5 3 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1 42.30 91.20 89.25 o -4 5 1 804.23 818.01 80.94 o -3 5 1 495.53 478.33 81.61 o -2 5 1 38579.36 38021.65 334.52 o -1 5 1 220.34 226.74 88.14 o 0 5 1 200.27 165.60 84.84 o 1 5 1 342.68 255.65 95.26 o 2 5 1 122905.54 121109.80 568.34 o 3 5 1 6.14 -0.54 82.16 o 4 5 1 868.61 938.34 79.72 o 5 5 1 734.87 747.56 101.40 o 6 5 1 73943.24 79641.56 907.73 o 7 5 1 304.33 288.61 110.76 o 8 5 1 126.93 98.19 120.33 o -10 6 1 1587.17 1569.92 158.14 o -9 6 1 0.16 -14.47 109.19 o -8 6 1 122.98 183.28 78.46 o -7 6 1 125.70 152.81 86.83 o -6 6 1 17856.24 18785.41 161.56 o -5 6 1 5.62 -18.31 89.30 o -4 6 1 1881.93 2086.83 79.81 o -3 6 1 78.30 98.54 65.86 o -2 6 1 28561.42 26955.64 132.46 o -1 6 1 956.36 833.16 76.04 o 0 6 1 148.23 310.13 76.96 o 1 6 1 129.19 96.41 85.40 o 2 6 1 20455.01 19893.13 172.41 o 3 6 1 231.40 129.40 74.34 o 4 6 1 575.55 520.19 78.69 o 5 6 1 132.55 105.91 92.64 o 6 6 1 103.26 23.74 97.47 o 7 6 1 36.79 27.51 99.24 o 8 6 1 52.04 140.25 135.00 o 9 6 1 35.05 25.17 239.92 o -11 7 1 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35656.09 35337.44 397.77 o 3 8 1 34.14 46.23 63.21 o 4 8 1 3899.81 3835.48 101.77 o 5 8 1 255.97 242.63 89.89 o 6 8 1 396.43 437.02 83.01 o 7 8 1 4.45 -39.54 78.00 o 8 8 1 845.82 801.51 126.87 o 9 8 1 26.25 -2.54 118.07 o 10 8 1 2797.93 2683.81 205.14 o -10 9 1 88.00 68.10 127.61 o -9 9 1 629.05 602.27 89.90 o -8 9 1 13531.00 14029.52 222.52 o -7 9 1 50.05 32.69 67.61 o -6 9 1 389.10 473.37 87.20 o -5 9 1 773.68 747.38 81.03 o -4 9 1 49596.54 51757.74 179.92 o -3 9 1 393.84 382.58 67.28 o -2 9 1 222.06 161.28 62.38 o -1 9 1 520.82 658.02 71.96 o 0 9 1 62221.09 62620.06 523.89 o 1 9 1 798.00 748.56 67.50 o 2 9 1 5137.57 4946.96 86.76 o 3 9 1 69.24 26.82 72.17 o 4 9 1 6026.10 6320.45 96.02 o 5 9 1 254.72 240.78 88.40 o 6 9 1 2491.75 2460.04 83.51 o 7 9 1 385.20 429.28 77.90 o 8 9 1 2115.73 1999.88 111.54 o 9 9 1 441.56 351.78 107.20 o 10 9 1 68.31 43.56 158.21 o -10 10 1 994.65 1077.48 113.38 o -9 10 1 49.41 145.32 81.96 o -8 10 1 1417.19 1478.83 93.16 o -7 10 1 6.72 -0.40 66.69 o -6 10 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