#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180859 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019084.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_2019084_Fobs loop_ _publ_author_name 'Hao, Xiao-Min' 'Chen, Gang' 'Gu, Chang-Sheng' 'Liu, Ji-Wei' _publ_section_title ; Poly[\m~7~-sulfanediyldiacetato-disilver(I)] ; _journal_coeditor_code QS3025 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 826 _journal_page_last 828 _journal_volume 69 _journal_year 2013 _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 109.045 _cell_angle_gamma 90.000 _cell_length_a 5.2113 _cell_length_b 20.3550 _cell_length_c 6.7616 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8412 _cod_data_source_file qs3025Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 258.81 _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 37908.29 45814.27 1640.54 o 2 0 0 5545.13 5445.82 169.98 o 3 0 0 28983.75 29713.46 919.87 o 4 0 0 14530.11 14042.93 516.44 o 5 0 0 1327.42 1384.09 58.90 o 1 1 0 783.47 764.42 18.77 o 2 1 0 528.22 549.19 15.13 o 3 1 0 1968.33 2032.30 50.53 o 4 1 0 1328.30 1370.30 36.11 o 5 1 0 8.73 18.05 11.56 o 0 2 0 2.52 0.00 2.82 o 1 2 0 64.93 69.22 6.68 o 2 2 0 597.50 567.16 15.52 o 3 2 0 51.82 54.74 3.95 o 4 2 0 365.96 366.51 12.37 o 5 2 0 707.42 766.53 37.22 o 1 3 0 5703.92 5785.94 126.93 o 2 3 0 20408.36 21359.72 505.56 o 3 3 0 3704.49 3668.48 88.88 o 4 3 0 8.73 13.62 3.12 o 5 3 0 1657.56 1692.42 45.20 o 0 4 0 40013.55 20874.28 1074.60 o 1 4 0 14169.18 14535.89 318.45 o 2 4 0 8141.02 8507.52 201.77 o 3 4 0 33673.15 34642.36 820.38 o 4 4 0 11805.74 11647.93 278.18 o 5 4 0 3.74 12.52 4.05 o 1 5 0 13527.33 14176.79 310.76 o 2 5 0 13467.98 13785.49 301.68 o 3 5 0 153.52 191.84 7.55 o 4 5 0 3401.60 3349.30 83.03 o 5 5 0 1582.05 1584.09 48.91 o 0 6 0 3.14 0.00 3.37 o 1 6 0 818.73 873.47 20.47 o 2 6 0 3274.65 3441.24 76.67 o 3 6 0 333.43 346.30 12.99 o 4 6 0 1008.91 1002.85 27.90 o 5 6 0 2346.52 2400.04 71.52 o 1 7 0 28781.15 29711.44 725.26 o 2 7 0 33707.04 35259.46 772.34 o 3 7 0 981.29 939.93 23.27 o 4 7 0 2514.26 2556.46 66.96 o 5 7 0 2737.80 2691.33 79.39 o 0 8 0 3437.04 3239.17 136.27 o 1 8 0 15464.41 16693.34 408.43 o 2 8 0 455.81 415.63 11.30 o 3 8 0 1553.82 1506.09 35.75 o 4 8 0 475.62 477.89 17.98 o 5 8 0 0.42 5.85 4.00 o 1 9 0 18376.44 17909.71 512.04 o 2 9 0 10390.20 10218.68 225.41 o 3 9 0 3579.18 3458.29 88.55 o 4 9 0 845.84 895.92 29.59 o 5 9 0 2812.96 2708.51 80.50 o 0 10 0 8.82 2.93 5.37 o 1 10 0 396.72 410.51 15.11 o 2 10 0 1932.04 1958.73 50.67 o 3 10 0 653.39 596.00 18.43 o 4 10 0 938.62 978.09 32.06 o 5 10 0 3659.02 3644.80 106.08 o 1 11 0 16947.11 15336.19 526.78 o 2 11 0 10921.41 10906.45 314.94 o 3 11 0 574.17 557.44 17.73 o 4 11 0 4332.29 4206.42 120.14 o 5 11 0 3437.59 3285.47 116.15 o 0 12 0 14756.49 16003.24 652.33 o 1 12 0 8055.93 6808.27 425.66 o 2 12 0 232.87 289.78 12.22 o 3 12 0 2018.65 2019.27 62.24 o 4 12 0 316.53 303.39 17.46 o 5 12 0 27.92 29.15 6.52 o 1 13 0 2871.58 1911.39 192.06 o 2 13 0 3647.08 3661.90 109.19 o 3 13 0 2177.19 2113.90 65.23 o 4 13 0 21.84 33.85 7.18 o 0 14 0 49.01 65.58 9.48 o 1 14 0 50.63 61.19 6.36 o 2 14 0 554.30 540.25 20.32 o 3 14 0 352.68 332.51 14.41 o 4 14 0 63.86 72.27 11.05 o 1 15 0 5168.56 4379.27 354.79 o 2 15 0 1334.96 1303.51 46.82 o 3 15 0 374.69 384.19 18.97 o 4 15 0 1949.72 2035.20 92.44 o 0 16 0 5668.69 7041.28 292.68 o 1 16 0 7063.98 6604.03 391.34 o 2 16 0 1255.62 969.54 49.07 o 3 16 0 9883.26 9419.11 390.40 o 4 16 0 2965.17 3057.67 134.52 o 1 17 0 1172.89 1279.15 101.78 o 2 17 0 80.81 67.13 13.16 o 3 17 0 586.08 566.89 32.66 o 4 17 0 1964.46 2054.89 94.57 o 0 18 0 76.27 75.62 16.93 o 1 18 0 76.10 89.50 16.08 o 2 18 0 4.70 5.89 4.86 o 3 18 0 21.50 19.18 10.16 o 1 19 0 290.44 328.69 32.19 o 2 19 0 125.41 126.77 11.96 o 3 19 0 834.10 679.45 132.08 o 0 20 0 11018.47 14990.84 880.71 o 1 20 0 2269.55 3082.66 180.78 o 2 20 0 80.01 101.49 14.51 o 3 20 0 1570.97 879.73 71.42 o 1 21 0 4034.57 5260.88 417.22 o 2 21 0 2847.59 3059.71 138.36 o 0 22 0 31.51 42.88 14.67 o 1 22 0 84.28 123.86 16.30 o 2 22 0 161.86 205.46 29.92 o 1 23 0 679.36 917.80 57.66 o 0 24 0 144.57 255.12 31.04 o -6 1 1 2403.09 2408.79 69.21 o -5 1 1 1960.95 2002.86 56.97 o -4 1 1 58.13 52.00 4.26 o -3 1 1 507.01 506.84 13.16 o -2 1 1 4491.25 4527.95 99.88 o -1 1 1 417.36 432.10 11.09 o 0 1 1 396.00 407.77 14.33 o 1 1 1 7869.36 8248.99 272.48 o 2 1 1 9.35 15.34 2.16 o 3 1 1 540.95 592.53 17.39 o 4 1 1 3062.70 2938.97 81.38 o 5 1 1 737.58 673.75 24.19 o -6 2 1 1633.82 1582.53 47.83 o -5 2 1 2863.98 2870.17 79.08 o -4 2 1 6.49 22.06 4.14 o -3 2 1 13095.12 13088.73 309.79 o -2 2 1 45389.72 46547.71 1102.83 o -1 2 1 7910.27 8100.04 201.37 o 0 2 1 26454.52 31448.54 902.62 o 1 2 1 66983.81 83666.14 2752.32 o 2 2 1 18509.33 18534.83 440.08 o 3 2 1 774.68 853.62 23.66 o 4 2 1 11413.68 10946.58 262.87 o 5 2 1 4574.73 4266.04 179.48 o -6 3 1 1579.70 1623.27 49.07 o -5 3 1 23.00 15.99 3.92 o -4 3 1 6757.15 6740.01 161.46 o -3 3 1 8192.30 8445.04 200.74 o -2 3 1 980.22 938.44 23.83 o -1 3 1 9344.63 9249.94 269.24 o 0 3 1 9491.61 9766.56 240.52 o 1 3 1 26.99 25.39 3.72 o 2 3 1 16232.59 16116.21 518.77 o 3 3 1 1520.88 1452.22 37.96 o 4 3 1 2035.17 2003.29 69.07 o 5 3 1 3411.06 3341.14 142.74 o -5 4 1 937.49 938.64 29.69 o -4 4 1 3291.16 3383.34 83.18 o -3 4 1 1476.71 1501.47 37.86 o -2 4 1 963.48 1024.37 26.82 o -1 4 1 1080.46 1102.06 31.80 o 0 4 1 167.88 172.03 6.20 o 1 4 1 21.82 19.28 2.18 o 2 4 1 928.67 926.09 44.54 o 3 4 1 844.35 805.24 26.05 o 4 4 1 180.60 162.40 10.35 o 5 4 1 435.09 427.67 21.17 o -5 5 1 960.14 969.39 27.52 o -4 5 1 2156.62 2185.86 55.04 o -3 5 1 374.84 400.03 15.21 o -2 5 1 5534.22 5733.49 126.64 o -1 5 1 19792.39 19930.43 615.04 o 0 5 1 15660.27 16184.31 439.90 o 1 5 1 424.22 404.79 13.51 o 2 5 1 9275.27 9218.81 306.22 o 3 5 1 8132.46 8035.57 268.68 o 4 5 1 2872.45 2683.18 94.45 o 5 5 1 62.80 59.23 8.00 o -5 6 1 275.35 291.27 11.36 o -4 6 1 5.02 10.20 2.75 o -3 6 1 2672.25 2563.41 58.09 o -2 6 1 5234.42 5437.14 120.60 o -1 6 1 3576.40 3463.11 136.85 o 0 6 1 227.48 220.18 9.20 o 1 6 1 9905.85 10140.98 291.60 o 2 6 1 5685.11 5404.82 157.27 o 3 6 1 100.53 99.55 6.48 o 4 6 1 1787.76 1776.76 64.68 o 5 6 1 1486.86 1413.14 54.09 o -5 7 1 1079.70 999.27 32.80 o -4 7 1 8098.41 7934.05 190.18 o -3 7 1 9616.77 9656.87 212.56 o -2 7 1 9102.47 9678.10 212.74 o -1 7 1 44295.62 40941.75 1111.25 o 0 7 1 19714.34 18721.76 620.73 o 1 7 1 2369.24 2449.93 72.26 o 2 7 1 28282.58 30275.20 866.76 o 3 7 1 6348.65 6095.77 178.10 o 4 7 1 6.56 3.17 3.79 o 5 7 1 2119.52 2027.46 74.62 o -5 8 1 2283.32 2253.98 66.96 o -4 8 1 5543.05 5663.81 137.29 o -3 8 1 1974.44 1981.91 45.80 o -2 8 1 510.52 546.70 14.01 o -1 8 1 3030.61 2905.60 73.78 o 0 8 1 20.90 13.14 2.80 o 1 8 1 18.30 13.20 3.40 o 2 8 1 772.27 760.52 25.05 o 3 8 1 2082.90 2102.59 64.30 o 4 8 1 370.18 326.26 14.24 o 5 8 1 772.72 792.91 33.93 o -5 9 1 645.94 598.30 22.04 o -4 9 1 6274.75 6150.32 171.59 o -3 9 1 1974.60 2018.79 46.62 o -2 9 1 186.10 177.25 6.04 o -1 9 1 19063.47 17820.82 437.88 o 0 9 1 18891.75 16049.83 732.89 o 1 9 1 2.79 6.51 2.85 o 2 9 1 5606.39 5603.52 163.39 o 3 9 1 10010.80 9933.85 287.96 o 4 9 1 328.15 301.72 13.67 o 5 9 1 1062.62 1002.63 41.15 o -5 10 1 579.58 550.62 21.06 o -4 10 1 398.19 384.93 15.35 o -3 10 1 3499.82 3423.44 83.81 o -2 10 1 5146.35 5206.79 115.61 o -1 10 1 62.56 46.46 5.29 o 0 10 1 3997.17 3671.62 117.24 o 1 10 1 3412.09 3485.93 103.11 o 2 10 1 34.32 33.46 3.99 o 3 10 1 1851.03 1790.92 55.82 o 4 10 1 1843.70 1792.62 56.89 o 5 10 1 8.67 18.85 5.89 o -5 11 1 4720.67 4711.83 153.17 o -4 11 1 7222.19 7115.80 197.99 o -3 11 1 221.94 226.68 10.14 o -2 11 1 4405.71 4104.26 119.40 o -1 11 1 25748.52 23239.69 1476.83 o 1 11 1 789.45 812.97 26.87 o 2 11 1 7257.69 7167.06 208.63 o 3 11 1 9431.55 9372.77 272.31 o 4 11 1 152.85 141.50 9.01 o -5 12 1 1743.85 1682.35 60.21 o -4 12 1 2968.62 2990.93 99.01 o -3 12 1 201.38 234.63 11.98 o -2 12 1 382.65 385.43 12.17 o -1 12 1 1163.77 1220.17 112.89 o 0 12 1 107.25 74.70 8.92 o 1 12 1 12.56 14.68 4.01 o 2 12 1 314.04 352.81 14.15 o 3 12 1 1441.81 1485.02 47.55 o 4 12 1 122.47 117.49 10.20 o -5 13 1 126.41 147.29 13.43 o -4 13 1 492.08 491.26 21.89 o -3 13 1 2864.39 2996.43 98.97 o -2 13 1 167.09 174.39 11.16 o -1 13 1 4884.85 5600.36 363.45 o 0 13 1 5372.47 6030.94 247.68 o 1 13 1 4.45 11.43 3.73 o 2 13 1 2709.27 2697.30 81.69 o 3 13 1 2566.17 2370.65 73.14 o 4 13 1 59.29 55.39 7.70 o -4 14 1 16.66 21.85 5.39 o -3 14 1 12077.49 11759.67 369.92 o -2 14 1 16425.90 14409.17 589.49 o -1 14 1 24.40 33.03 6.17 o 0 14 1 20086.96 21299.63 1504.09 o 1 14 1 26719.48 23322.48 775.22 o 2 14 1 2341.66 2190.82 67.57 o 3 14 1 3537.59 3668.06 110.47 o 4 14 1 4259.68 4335.66 150.77 o -4 15 1 1208.28 1194.44 45.02 o -3 15 1 518.08 562.37 31.94 o -2 15 1 2905.05 2820.66 166.47 o -1 15 1 6368.07 7424.46 441.55 o 0 15 1 689.25 759.22 64.11 o 1 15 1 966.26 787.89 30.09 o 2 15 1 694.93 737.49 23.69 o 3 15 1 1226.94 1283.12 42.51 o 4 15 1 348.11 351.22 19.16 o -4 16 1 194.26 195.20 16.93 o -3 16 1 0.44 0.00 5.19 o -2 16 1 125.50 138.84 11.77 o -1 16 1 8.86 20.81 6.90 o 1 16 1 209.75 160.51 13.88 o 2 16 1 0.98 3.10 3.37 o 3 16 1 89.47 84.06 7.78 o 4 16 1 46.23 45.94 7.62 o -4 17 1 36.00 40.56 9.77 o -3 17 1 1455.01 1238.37 233.85 o -2 17 1 913.72 1040.12 52.84 o -1 17 1 461.16 585.56 39.69 o 0 17 1 1.51 4.71 4.34 o 1 17 1 349.93 183.64 40.11 o 2 17 1 7.10 1.17 4.21 o 3 17 1 107.10 121.68 10.88 o -4 18 1 482.44 479.85 31.04 o -3 18 1 11614.00 6260.24 382.60 o -2 18 1 12081.25 8765.61 513.52 o -1 18 1 573.32 723.75 36.36 o 0 18 1 8108.10 10280.29 347.78 o 1 18 1 16728.95 10588.83 443.22 o 2 18 1 1971.60 1345.48 72.41 o 3 18 1 3135.04 3167.93 140.53 o -3 19 1 1502.22 1202.05 94.66 o -2 19 1 1309.18 1067.01 77.07 o -1 19 1 950.69 1158.66 46.67 o 0 19 1 800.56 1034.64 52.18 o 1 19 1 155.28 158.26 16.93 o 2 19 1 95.69 83.08 18.06 o 3 19 1 376.83 330.98 36.15 o -3 20 1 216.82 210.23 20.09 o -2 20 1 15.89 22.89 8.94 o -1 20 1 64.07 96.01 10.82 o 0 20 1 70.68 103.76 11.38 o 1 20 1 0.13 4.63 5.94 o 2 20 1 75.96 42.98 20.03 o -3 21 1 38.55 40.85 12.70 o -2 21 1 1649.72 1735.27 115.68 o -1 21 1 3489.67 4634.32 201.08 o 0 21 1 855.45 1138.02 73.83 o 1 21 1 194.70 201.83 19.11 o 2 21 1 1193.36 791.15 45.01 o -2 22 1 3158.91 4689.06 294.45 o -1 22 1 26.96 74.62 12.35 o 0 22 1 5465.23 7272.22 309.17 o 1 22 1 4502.76 5387.65 263.67 o 2 22 1 215.35 188.46 18.75 o -1 23 1 1848.51 2612.78 119.70 o 0 23 1 2460.89 3251.32 145.48 o 1 23 1 70.80 91.19 14.35 o -6 0 2 1579.57 1580.16 67.14 o -5 0 2 14449.37 15149.04 556.00 o -4 0 2 6241.08 6335.05 236.51 o -3 0 2 558.30 478.23 17.41 o -2 0 2 48363.53 48463.41 1506.17 o -1 0 2 46924.83 50185.21 1861.53 o 0 0 2 22211.50 24721.39 1402.92 o 1 0 2 31728.85 34941.84 1984.90 o 2 0 2 38348.83 41694.84 2367.56 o 3 0 2 4961.79 4792.02 279.38 o 4 0 2 3327.16 3098.49 186.06 o 5 0 2 2120.11 1914.50 122.07 o -6 1 2 675.45 727.56 25.30 o -5 1 2 6841.36 7128.21 188.46 o -4 1 2 2666.54 2699.62 73.38 o -3 1 2 739.46 741.76 18.18 o -2 1 2 5986.63 6066.56 134.02 o -1 1 2 9133.89 9220.35 241.44 o 0 1 2 6235.67 6344.63 255.64 o 1 1 2 4675.33 4751.99 158.68 o 2 1 2 411.72 488.87 24.19 o 3 1 2 789.17 797.10 37.82 o 4 1 2 394.39 362.96 21.97 o 5 1 2 536.62 512.85 29.56 o -6 2 2 171.32 190.85 10.81 o -5 2 2 19.70 17.54 4.02 o -4 2 2 516.02 544.53 16.09 o -3 2 2 1725.95 1772.96 44.21 o -2 2 2 55.54 103.58 8.80 o -1 2 2 570.78 556.53 28.93 o 0 2 2 430.40 405.62 15.90 o 1 2 2 295.50 276.83 11.74 o 2 2 2 186.08 201.70 10.42 o 3 2 2 241.49 225.54 12.27 o 4 2 2 79.05 86.97 10.38 o 5 2 2 2.62 9.69 5.69 o -6 3 2 37.59 46.32 6.11 o -5 3 2 3078.38 3132.20 85.90 o -4 3 2 6696.75 6799.76 162.69 o -3 3 2 2221.30 2161.84 53.28 o -2 3 2 3080.16 3256.33 78.82 o -1 3 2 8037.82 8105.26 253.03 o 0 3 2 15792.52 16824.18 481.56 o 1 3 2 3926.94 3942.79 114.42 o 2 3 2 589.98 601.82 23.73 o 3 3 2 715.43 713.69 28.61 o 4 3 2 858.43 879.06 43.01 o 5 3 2 196.97 191.44 16.16 o -6 4 2 1171.92 1180.13 37.19 o -5 4 2 3553.66 3575.18 97.16 o -4 4 2 723.00 717.30 22.24 o -3 4 2 6472.97 6622.06 158.05 o -2 4 2 34284.28 34944.35 827.44 o -1 4 2 35642.33 37639.54 1165.76 o 0 4 2 3177.75 3272.59 81.52 o 1 4 2 14417.85 15006.71 495.15 o 2 4 2 13495.27 13746.02 455.48 o 3 4 2 88.46 69.92 8.50 o 4 4 2 2955.54 2982.78 104.82 o 5 4 2 2046.60 2000.37 89.70 o -6 5 2 1798.52 1893.58 56.57 o -5 5 2 2801.63 2884.69 79.62 o -4 5 2 440.99 441.91 13.86 o -3 5 2 15663.42 15912.56 376.85 o -2 5 2 11026.88 11316.26 268.24 o -1 5 2 70.56 65.28 3.83 o 0 5 2 20011.53 20796.71 510.55 o 1 5 2 13318.94 13317.12 382.05 o 2 5 2 480.98 530.10 21.43 o 3 5 2 6106.90 5904.78 199.45 o 4 5 2 3844.05 3670.93 127.56 o 5 5 2 3.61 20.56 7.90 o -5 6 2 472.71 505.29 18.84 o -4 6 2 3152.59 3248.69 79.80 o -3 6 2 10301.12 10469.65 249.12 o -2 6 2 399.88 380.38 11.91 o -1 6 2 253.06 256.66 9.21 o 0 6 2 809.18 807.71 21.40 o 1 6 2 15.89 27.12 6.79 o 2 6 2 11.25 10.10 2.72 o 3 6 2 1303.88 1229.84 46.04 o 4 6 2 1141.03 1092.62 42.91 o -5 7 2 126.10 124.21 7.84 o -4 7 2 8898.88 9100.15 216.91 o -3 7 2 11943.73 12171.42 289.58 o -2 7 2 71.30 55.68 5.17 o -1 7 2 7912.61 7654.97 288.61 o 0 7 2 26641.50 26892.03 658.81 o 1 7 2 3588.36 3474.39 101.93 o 2 7 2 1643.38 1668.59 51.30 o 3 7 2 3580.04 3532.13 105.60 o 4 7 2 3028.44 2797.69 99.21 o -5 8 2 182.60 192.23 19.76 o -4 8 2 899.67 894.30 24.82 o -3 8 2 1183.68 1233.98 32.20 o -2 8 2 381.27 364.47 12.06 o -1 8 2 4680.38 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