#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:03:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180950 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/30/2203000.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_2203000_Fobs loop_ _publ_author_name 'Zhu, Hai-Liang' 'Ma, Ji-Long' 'Qiu, Xiao-Yang' 'Shao, Si-Chang' 'Yang, Song' 'Sun, Lin' _publ_section_title ; catena-Poly[[silver(I)-\m-1,4-diaminobutane-\k^2^N:N'] hexafluoroarsenate] ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1048 _journal_page_last m1049 _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 105.740 _cell_angle_gamma 90.000 _cell_length_a 7.8060 _cell_length_b 10.3710 _cell_length_c 13.2340 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file ww6121Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ATT in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.09 _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 7943.63 9222.55 64.96 o 4 0 0 41660.13 42941.90 528.49 o 6 0 0 1375.16 1833.76 90.69 o 8 0 0 1155.10 1393.62 79.75 o 1 1 0 2804.13 2763.92 80.12 o 2 1 0 1905.88 2088.70 27.52 o 3 1 0 5649.73 6341.48 92.11 o 4 1 0 3065.64 3337.42 39.98 o 5 1 0 173.91 161.30 12.08 o 6 1 0 2377.00 2649.57 45.27 o 7 1 0 3.77 0.85 8.88 o 8 1 0 848.15 813.95 44.22 o 9 1 0 28.30 73.85 27.85 o 0 2 0 25903.79 26465.30 177.59 o 1 2 0 49981.69 44854.13 917.15 o 2 2 0 6585.49 7114.71 259.10 o 3 2 0 515.68 479.75 18.04 o 4 2 0 5658.03 6033.20 73.02 o 5 2 0 13747.60 14812.62 344.61 o 6 2 0 3.81 24.62 22.32 o 7 2 0 8.03 27.63 11.66 o 8 2 0 317.90 258.63 41.69 o 9 2 0 1138.33 1236.69 83.99 o 1 3 0 16967.85 17262.34 212.81 o 2 3 0 544.67 557.02 22.73 o 3 3 0 7812.84 8276.00 186.07 o 4 3 0 1.65 7.40 4.35 o 5 3 0 2317.62 2569.72 37.83 o 6 3 0 71.23 69.38 16.46 o 7 3 0 276.48 265.32 28.40 o 8 3 0 235.50 199.53 27.84 o 9 3 0 11.55 15.36 25.20 o 0 4 0 2757.48 2734.27 34.58 o 1 4 0 2611.30 2271.41 72.94 o 2 4 0 308.24 291.14 14.09 o 3 4 0 730.26 1177.90 51.38 o 4 4 0 2018.21 1891.75 58.40 o 5 4 0 7242.51 7287.07 102.61 o 6 4 0 747.72 726.05 39.02 o 7 4 0 278.35 217.84 47.90 o 8 4 0 160.86 186.05 27.05 o 1 5 0 6739.97 6734.45 116.56 o 2 5 0 189.60 197.13 13.37 o 3 5 0 3805.70 4696.30 70.37 o 4 5 0 203.86 152.79 14.41 o 5 5 0 1334.92 1170.50 58.30 o 6 5 0 385.79 421.80 31.45 o 7 5 0 257.84 211.63 28.53 o 8 5 0 45.05 32.10 17.88 o 0 6 0 17433.72 18527.47 114.33 o 1 6 0 1825.92 1870.58 67.61 o 2 6 0 17.31 12.03 6.69 o 3 6 0 5109.53 5172.03 67.08 o 4 6 0 7288.71 6760.31 81.92 o 5 6 0 19.95 13.04 12.38 o 6 6 0 110.03 127.48 22.54 o 7 6 0 1018.81 908.97 50.73 o 8 6 0 320.47 314.32 34.56 o 1 7 0 776.07 796.81 25.20 o 2 7 0 593.03 498.59 22.89 o 3 7 0 369.27 364.47 21.33 o 4 7 0 317.59 368.87 22.69 o 5 7 0 96.02 88.03 18.40 o 6 7 0 984.32 956.04 66.13 o 7 7 0 72.60 75.44 21.67 o 0 8 0 377.03 331.57 38.21 o 1 8 0 3405.87 3695.68 164.84 o 2 8 0 8894.60 9102.96 127.66 o 3 8 0 3026.05 3142.22 89.25 o 4 8 0 142.70 126.26 16.95 o 5 8 0 1283.64 1166.96 49.64 o 6 8 0 640.74 535.19 53.12 o 7 8 0 359.59 357.18 35.53 o 1 9 0 417.56 376.33 31.68 o 2 9 0 224.49 279.69 29.25 o 3 9 0 57.40 58.65 19.10 o 4 9 0 451.92 404.08 26.44 o 5 9 0 137.13 139.18 23.33 o 6 9 0 326.95 360.93 48.80 o 0 10 0 7.69 6.81 19.07 o 1 10 0 51.57 64.38 19.02 o 2 10 0 3475.96 3362.19 88.86 o 3 10 0 392.53 441.01 36.77 o 4 10 0 102.68 93.04 23.72 o 5 10 0 190.95 185.91 42.90 o 1 11 0 924.59 955.24 54.71 o 2 11 0 4.44 8.17 17.13 o 3 11 0 662.96 612.82 51.26 o 4 11 0 49.06 69.01 22.79 o 0 12 0 62.77 112.44 35.64 o 1 12 0 135.38 152.51 28.17 o 2 12 0 39.15 49.73 21.19 o 3 12 0 747.76 856.03 79.18 o -9 0 1 1.87 17.71 20.20 o -7 0 1 6084.49 6211.74 149.37 o -5 0 1 497.00 657.48 28.30 o -3 0 1 31774.45 32547.96 215.35 o -1 0 1 490.34 366.75 13.54 o 1 0 1 32543.74 30779.86 272.44 o 3 0 1 96.24 99.56 10.66 o 5 0 1 2993.92 3729.32 71.08 o 7 0 1 2994.76 3193.11 79.82 o 9 0 1 12.77 26.63 21.04 o -9 1 1 1083.52 1176.13 55.85 o -8 1 1 719.99 815.75 44.22 o -7 1 1 117.68 141.66 16.99 o -6 1 1 53.71 65.50 16.79 o -5 1 1 3284.34 3215.11 42.63 o -4 1 1 6045.78 6457.68 64.66 o -3 1 1 8440.14 9042.03 78.70 o -2 1 1 73.43 99.63 5.62 o -1 1 1 31.41 34.43 10.25 o 0 1 1 13008.49 13251.00 193.80 o 1 1 1 31413.62 28795.39 688.93 o 2 1 1 1483.66 1581.81 52.75 o 3 1 1 14286.26 14962.59 63.63 o 4 1 1 111.54 80.62 9.43 o 5 1 1 9465.13 10403.64 83.67 o 6 1 1 302.52 274.13 17.58 o 7 1 1 503.76 505.75 28.09 o 8 1 1 3.84 11.34 13.32 o 9 1 1 599.98 603.66 60.23 o -9 2 1 158.99 199.61 41.09 o -8 2 1 990.27 954.53 68.70 o -7 2 1 1581.87 1661.62 46.07 o -6 2 1 697.51 622.76 26.90 o -5 2 1 2585.10 2608.68 56.09 o -4 2 1 1757.95 1658.08 53.11 o -3 2 1 5155.84 5570.99 74.52 o -2 2 1 7142.69 7828.35 207.81 o -1 2 1 37.61 56.87 5.26 o 0 2 1 16.74 29.43 14.49 o 1 2 1 15654.11 16949.44 147.01 o 2 2 1 11029.83 11175.12 131.73 o 3 2 1 32.57 26.20 3.95 o 4 2 1 731.51 854.68 31.79 o 5 2 1 279.95 327.38 17.58 o 6 2 1 6527.44 7437.73 90.43 o 7 2 1 493.85 514.64 27.97 o 8 2 1 8.91 6.78 14.23 o -9 3 1 17.33 17.78 23.53 o -8 3 1 2920.15 3053.71 207.44 o -7 3 1 502.53 517.78 35.36 o -6 3 1 178.97 228.21 15.56 o -5 3 1 470.42 500.67 19.56 o -4 3 1 19029.81 19044.63 296.12 o -3 3 1 225.43 179.98 9.78 o -2 3 1 6312.07 7026.37 63.37 o -1 3 1 4866.30 4895.36 171.91 o 0 3 1 24696.78 24051.68 207.67 o 1 3 1 1609.46 1566.92 24.49 o 2 3 1 853.85 1114.96 61.80 o 3 3 1 1832.57 1834.30 81.88 o 4 3 1 1439.50 1378.53 22.50 o 5 3 1 395.05 431.91 23.77 o 6 3 1 1671.90 1714.11 91.06 o 7 3 1 201.35 194.41 25.88 o 8 3 1 28.40 36.55 16.60 o -8 4 1 552.95 517.79 38.54 o -7 4 1 77.83 70.61 18.42 o -6 4 1 227.88 216.05 23.38 o -5 4 1 511.25 439.91 31.59 o -4 4 1 66.84 82.51 10.23 o -3 4 1 614.47 569.08 35.90 o -2 4 1 6020.49 5462.54 240.32 o -1 4 1 37.02 48.57 12.11 o 0 4 1 2689.76 3037.03 25.96 o 1 4 1 751.17 661.34 18.52 o 2 4 1 14454.22 13653.75 185.77 o 3 4 1 527.99 475.48 31.62 o 4 4 1 2281.95 2757.36 59.02 o 5 4 1 1134.81 1097.94 65.34 o 6 4 1 4287.59 4396.89 102.26 o 7 4 1 359.55 334.87 32.20 o 8 4 1 150.05 164.55 27.45 o -8 5 1 276.49 307.57 33.92 o -7 5 1 715.58 659.22 40.89 o -6 5 1 3091.32 3202.60 321.32 o -5 5 1 2746.40 2590.67 86.71 o -4 5 1 5186.88 4765.71 66.48 o -3 5 1 3716.03 3602.85 53.45 o -2 5 1 7208.43 7997.60 265.36 o -1 5 1 626.82 560.96 12.61 o 0 5 1 3692.49 3996.04 86.83 o 1 5 1 6328.32 5952.33 57.77 o 2 5 1 567.85 462.92 40.25 o 3 5 1 36.39 15.99 9.61 o 4 5 1 5.34 13.07 9.52 o 5 5 1 3151.26 3036.11 56.21 o 6 5 1 367.66 297.77 29.70 o 7 5 1 9.03 4.74 13.43 o 8 5 1 153.73 164.13 28.22 o -8 6 1 7.75 5.99 15.19 o -7 6 1 1480.93 1406.07 59.07 o -6 6 1 84.32 61.24 18.11 o -5 6 1 163.79 160.75 18.06 o -4 6 1 1070.85 886.53 32.27 o -3 6 1 6368.97 6689.26 531.74 o -2 6 1 410.74 394.80 18.63 o -1 6 1 245.30 205.87 13.51 o 0 6 1 4062.41 4112.61 35.91 o 1 6 1 3831.58 3757.14 49.56 o 2 6 1 836.42 637.67 22.98 o 3 6 1 886.05 613.26 43.17 o 4 6 1 4310.03 4392.59 66.33 o 5 6 1 639.99 582.24 33.19 o 6 6 1 119.60 121.24 22.00 o 7 6 1 557.07 569.37 40.87 o 8 6 1 569.86 578.01 62.65 o -7 7 1 31.91 14.38 21.72 o -6 7 1 1718.75 1721.60 114.75 o -5 7 1 87.21 74.19 14.76 o -4 7 1 542.34 534.08 26.79 o -3 7 1 1872.15 1725.54 72.30 o -2 7 1 4509.42 4866.53 64.42 o -1 7 1 983.55 762.59 24.36 o 0 7 1 340.18 446.69 28.11 o 1 7 1 7966.54 8604.57 96.97 o 2 7 1 1569.51 1694.30 38.96 o 3 7 1 1470.27 1327.55 38.14 o 4 7 1 700.79 609.50 28.03 o 5 7 1 2908.83 2860.01 127.23 o 6 7 1 113.27 99.48 21.80 o 7 7 1 234.80 222.03 30.10 o -7 8 1 242.74 218.52 41.09 o -6 8 1 224.62 220.34 49.86 o -5 8 1 2178.58 2189.06 56.69 o -4 8 1 743.91 810.86 41.92 o -3 8 1 1557.17 1456.44 41.37 o -2 8 1 1267.81 1485.57 76.73 o -1 8 1 2579.44 2522.49 70.67 o 0 8 1 985.73 970.35 41.94 o 1 8 1 708.37 704.92 39.88 o 2 8 1 1329.83 1310.60 39.31 o 3 8 1 267.54 275.61 20.95 o 4 8 1 1024.57 885.27 35.28 o 5 8 1 100.32 75.19 18.48 o 6 8 1 266.21 247.46 30.41 o 7 8 1 19.95 38.82 17.82 o -6 9 1 7.17 14.25 17.06 o -5 9 1 244.60 253.49 24.58 o -4 9 1 1035.08 984.69 50.17 o -3 9 1 24.88 21.37 16.48 o -2 9 1 5.20 8.57 14.33 o -1 9 1 2063.94 2062.85 67.04 o 0 9 1 1428.58 1328.43 52.73 o 1 9 1 954.36 742.68 41.46 o 2 9 1 399.73 371.49 32.50 o 3 9 1 2575.81 2702.20 146.49 o 4 9 1 357.23 307.21 24.06 o 5 9 1 486.30 471.94 35.21 o 6 9 1 213.37 208.90 41.96 o -5 10 1 960.68 1043.22 56.76 o -4 10 1 3.83 13.67 15.68 o -3 10 1 2.18 3.13 15.74 o -2 10 1 331.58 328.74 33.60 o -1 10 1 2486.94 2456.36 75.67 o 0 10 1 340.67 314.82 31.38 o 1 10 1 113.47 79.47 20.69 o 2 10 1 995.55 1097.72 53.66 o 3 10 1 968.12 960.14 51.39 o 4 10 1 362.71 373.45 40.63 o 5 10 1 275.93 270.13 45.85 o -4 11 1 242.50 287.30 35.77 o -3 11 1 96.93 107.41 25.17 o -2 11 1 1172.54 1121.80 56.50 o -1 11 1 538.84 522.80 40.39 o 0 11 1 265.09 245.06 30.38 o 1 11 1 61.79 41.67 18.78 o 2 11 1 317.70 350.18 35.71 o 3 11 1 627.51 578.91 43.47 o 4 11 1 11.23 5.45 26.79 o -3 12 1 50.79 63.15 22.54 o -2 12 1 5.65 8.51 17.53 o -1 12 1 29.78 30.82 17.52 o 0 12 1 1272.19 1292.76 62.74 o 1 12 1 52.83 77.40 23.63 o 2 12 1 62.26 62.96 22.76 o 3 12 1 44.80 75.12 23.23 o -8 0 2 1952.54 2037.54 93.75 o -6 0 2 1094.80 1147.54 45.93 o -4 0 2 8083.54 8826.23 130.68 o -2 0 2 166.90 244.63 17.40 o 0 0 2 153.75 212.27 27.58 o 2 0 2 4359.78 4370.13 71.50 o 4 0 2 3993.34 4396.13 103.06 o 6 0 2 2416.01 2415.52 67.00 o 8 0 2 1246.08 1207.78 76.95 o -9 1 2 33.20 69.30 19.68 o -8 1 2 63.74 104.80 20.93 o -7 1 2 1311.42 1377.94 50.65 o -6 1 2 5815.55 6175.52 76.51 o -5 1 2 841.73 858.74 25.63 o -4 1 2 369.37 355.19 14.81 o -3 1 2 5272.90 5561.56 55.52 o -2 1 2 41860.33 39618.86 593.49 o -1 1 2 12669.78 12679.00 68.03 o 0 1 2 110.68 54.30 8.89 o 1 1 2 9297.58 10033.36 123.65 o 2 1 2 24220.80 23525.15 162.97 o 3 1 2 5604.79 5351.52 70.48 o 4 1 2 80.79 58.70 6.13 o 5 1 2 974.06 1032.37 39.38 o 6 1 2 4549.68 5073.23 67.46 o 7 1 2 1575.66 1555.38 47.49 o 8 1 2 273.04 200.80 50.20 o -9 2 2 2.04 12.56 20.58 o -8 2 2 586.20 591.56 38.21 o -7 2 2 410.90 451.89 25.70 o -6 2 2 915.07 897.15 66.59 o -5 2 2 1291.11 1264.31 42.83 o -4 2 2 8632.87 8941.62 110.22 o -3 2 2 5304.32 5653.50 111.59 o -2 2 2 696.36 680.46 23.04 o -1 2 2 8607.76 8816.27 293.81 o 0 2 2 470.44 386.67 9.71 o 1 2 2 11315.33 12133.27 86.79 o 2 2 2 8899.29 9237.42 93.77 o 3 2 2 4783.56 4868.23 150.66 o 4 2 2 824.13 896.79 21.02 o 5 2 2 682.96 761.56 24.95 o 6 2 2 1553.05 1475.56 42.74 o 7 2 2 160.95 165.79 25.63 o 8 2 2 411.61 449.58 37.55 o -9 3 2 17.60 10.14 23.53 o -8 3 2 159.48 171.56 27.69 o -7 3 2 3895.82 3860.48 124.96 o -6 3 2 16.73 14.11 8.54 o -5 3 2 52.55 42.58 8.62 o -4 3 2 3237.15 3535.19 100.32 o -3 3 2 6450.67 6711.49 53.36 o -2 3 2 924.06 940.68 27.66 o -1 3 2 3615.58 3284.64 132.00 o 0 3 2 10368.55 10989.72 105.04 o 1 3 2 352.70 295.89 9.48 o 2 3 2 136.75 172.22 8.35 o 3 3 2 9142.42 8554.71 76.34 o 4 3 2 3146.66 2974.31 106.40 o 5 3 2 49.09 96.21 11.03 o 6 3 2 121.57 95.19 19.40 o 7 3 2 4227.82 4456.23 286.47 o 8 3 2 135.88 147.00 26.75 o -9 4 2 0.03 -4.77 23.38 o -8 4 2 0.45 -9.49 12.15 o -7 4 2 198.00 163.29 34.66 o -6 4 2 10.15 48.33 20.73 o -5 4 2 2309.85 2575.59 228.17 o -4 4 2 173.37 153.50 11.40 o -3 4 2 12889.32 13025.43 196.51 o -2 4 2 65.21 45.73 6.07 o -1 4 2 26311.98 27601.84 1875.69 o 0 4 2 2002.68 1973.11 41.51 o 1 4 2 15001.33 15528.16 311.43 o 2 4 2 63.36 110.50 8.39 o 3 4 2 4562.75 4563.46 149.27 o 4 4 2 17.09 3.10 6.80 o 5 4 2 1138.84 1057.69 44.64 o 6 4 2 13.20 -0.99 11.54 o 7 4 2 85.69 87.92 20.65 o 8 4 2 13.18 28.03 15.85 o -8 5 2 430.86 380.19 36.22 o -7 5 2 1419.15 1350.94 79.22 o -6 5 2 2039.59 1912.97 158.14 o -5 5 2 861.63 963.85 35.47 o -4 5 2 866.55 804.28 29.38 o -3 5 2 1754.73 1711.18 37.71 o -2 5 2 9286.87 8875.88 223.37 o -1 5 2 193.63 213.32 9.68 o 0 5 2 1783.88 1639.32 28.86 o 1 5 2 192.57 189.89 12.84 o 2 5 2 12400.48 12103.01 114.52 o 3 5 2 2707.89 2582.39 136.73 o 4 5 2 3135.24 2988.50 80.92 o 5 5 2 1622.64 1382.38 51.29 o 6 5 2 2228.75 2390.22 73.54 o 7 5 2 805.79 737.25 51.79 o 8 5 2 489.61 539.04 42.69 o -8 6 2 492.06 455.38 39.40 o -7 6 2 25.27 28.83 24.97 o -6 6 2 833.55 799.90 64.24 o -5 6 2 1431.79 1583.72 59.81 o -4 6 2 931.25 831.88 31.32 o -3 6 2 2486.21 2506.57 71.24 o -2 6 2 1095.75 1003.50 28.62 o -1 6 2 10437.82 10278.52 62.02 o 0 6 2 1066.25 904.70 25.84 o 1 6 2 2196.35 2550.93 42.95 o 2 6 2 329.98 391.70 19.23 o 3 6 2 2138.86 1618.16 115.62 o 4 6 2 1989.19 1651.69 49.63 o 5 6 2 159.08 153.33 22.33 o 6 6 2 467.78 372.36 33.37 o 7 6 2 37.72 35.18 18.30 o -7 7 2 252.94 191.66 38.21 o -6 7 2 1515.60 1634.88 162.46 o -5 7 2 2092.13 2151.27 54.80 o -4 7 2 434.07 415.52 24.84 o -3 7 2 2203.66 2450.13 50.01 o -2 7 2 10213.07 11084.14 372.92 o -1 7 2 4296.26 4513.71 84.56 o 0 7 2 1693.12 1475.17 48.21 o 1 7 2 5978.49 6199.61 72.29 o 2 7 2 8072.66 7656.16 125.30 o 3 7 2 2815.21 2551.68 51.91 o 4 7 2 139.37 163.69 22.55 o 5 7 2 2783.00 2644.43 118.08 o 6 7 2 579.08 514.72 38.60 o 7 7 2 121.70 116.19 23.78 o -7 8 2 16.27 26.26 25.58 o -6 8 2 1060.22 1083.84 81.49 o -5 8 2 28.13 29.77 13.35 o -4 8 2 630.46 630.08 30.25 o -3 8 2 50.56 49.60 12.70 o -2 8 2 252.78 172.41 23.03 o -1 8 2 16.65 14.55 12.57 o 0 8 2 104.21 109.49 18.97 o 1 8 2 12.38 18.54 13.87 o 2 8 2 693.30 622.17 27.07 o 3 8 2 31.45 32.93 14.23 o 4 8 2 1578.18 1565.50 58.15 o 5 8 2 5.25 5.90 12.95 o 6 8 2 561.21 502.01 38.87 o -6 9 2 2.78 -1.08 15.53 o -5 9 2 69.05 68.78 16.99 o -4 9 2 3163.26 3492.90 92.52 o -3 9 2 1250.74 1294.35 55.89 o -2 9 2 118.28 62.90 18.70 o -1 9 2 463.91 419.11 33.29 o 0 9 2 6247.06 6295.88 111.93 o 1 9 2 161.99 122.76 21.21 o 2 9 2 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