#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/20/2012093.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_2012093_Fobs loop_ _publ_author_name 'Krautscheid, Harald' 'Gerber, Stefan' _publ_section_title ; Potassium thiocyanate argentates: K~3~[Ag(SCN)~4~], K~4~[Ag~2~(SCN)~6~] and K[Ag(SCN)~2~] ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 781 _journal_page_last 783 _journal_volume 57 _journal_year 2001 _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 105.494 _cell_angle_gamma 90.000 _cell_length_a 9.8701 _cell_length_b 20.0893 _cell_length_c 10.6229 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.7362 _[local]_cod_data_source_file iz1011IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' SG103 IN P2(1)/N: K4[Ag2(SCN)6] (vgl. S13)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.33 _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 2395.89 2243.45 34.71 o 4 0 0 53153.36 54639.61 488.20 o 6 0 0 71.47 56.26 19.62 o 8 0 0 9784.42 9828.51 50.31 o 10 0 0 215.42 154.42 24.02 o 12 0 0 188.74 134.00 24.73 o 2 1 0 866.04 819.96 17.82 o 3 1 0 4567.65 4307.94 38.93 o 4 1 0 1163.12 898.04 14.42 o 5 1 0 3942.20 3538.78 32.69 o 6 1 0 3043.34 2982.10 63.48 o 7 1 0 4116.67 4288.69 33.42 o 8 1 0 1327.08 1351.41 19.76 o 9 1 0 197.94 173.60 15.41 o 10 1 0 818.72 916.23 22.09 o 11 1 0 2295.33 2024.40 38.73 o 12 1 0 20.23 37.15 13.30 o 1 2 0 38.52 33.00 15.32 o 2 2 0 1172.79 1118.60 20.10 o 3 2 0 10806.42 11050.74 72.33 o 4 2 0 56919.38 58302.96 588.74 o 5 2 0 11173.22 10648.19 76.96 o 6 2 0 151.44 167.42 11.57 o 7 2 0 739.08 688.35 15.10 o 8 2 0 1416.16 1404.48 25.39 o 9 2 0 10568.00 11215.23 148.99 o 10 2 0 510.48 398.33 15.50 o 11 2 0 212.31 223.06 12.04 o 12 2 0 1601.19 1296.34 21.04 o 1 3 0 7782.80 6824.91 52.12 o 2 3 0 328.20 315.31 15.89 o 3 3 0 1336.77 1187.88 17.63 o 4 3 0 5798.12 5536.25 30.07 o 5 3 0 54.05 64.66 8.51 o 6 3 0 5729.54 5792.26 67.52 o 7 3 0 2643.07 2838.13 41.64 o 8 3 0 6223.10 6151.81 76.38 o 9 3 0 565.23 577.48 14.67 o 10 3 0 5048.69 5426.90 82.71 o 11 3 0 15.41 34.53 14.50 o 12 3 0 494.16 517.90 16.57 o 1 4 0 544.96 555.80 22.77 o 2 4 0 1641.99 1732.01 22.14 o 3 4 0 2933.19 3079.10 28.26 o 4 4 0 9068.42 9016.59 48.13 o 5 4 0 11143.68 10797.88 110.59 o 6 4 0 199.25 231.99 11.96 o 7 4 0 210.31 272.96 14.51 o 8 4 0 2116.37 2338.62 40.31 o 9 4 0 5862.67 6446.52 75.40 o 10 4 0 0.47 -6.98 13.03 o 11 4 0 396.12 429.63 19.51 o 12 4 0 7.37 14.24 17.94 o 1 5 0 148.73 168.07 19.21 o 2 5 0 18.21 31.36 13.61 o 3 5 0 41297.78 43987.95 284.38 o 4 5 0 251.77 294.33 11.42 o 5 5 0 259.97 230.78 15.21 o 6 5 0 8916.36 8913.95 141.95 o 7 5 0 3262.40 3386.76 47.08 o 8 5 0 1175.91 1214.57 15.58 o 9 5 0 2846.21 2832.27 32.17 o 10 5 0 2691.57 2821.76 39.70 o 11 5 0 796.24 685.06 25.33 o 12 5 0 120.97 63.92 15.91 o 1 6 0 13070.89 14090.35 106.28 o 2 6 0 4567.40 4808.84 36.58 o 3 6 0 3966.88 3997.93 26.88 o 4 6 0 2967.62 3085.84 23.14 o 5 6 0 2866.10 2735.74 40.94 o 6 6 0 2547.74 2347.13 27.26 o 7 6 0 3074.57 3203.67 20.67 o 8 6 0 3357.59 3349.85 35.46 o 9 6 0 7475.20 8168.72 163.90 o 10 6 0 24.72 10.49 12.33 o 11 6 0 1245.19 1262.79 42.01 o 12 6 0 27.67 42.65 23.44 o 1 7 0 19518.05 20518.97 705.70 o 2 7 0 10823.04 10895.66 116.00 o 3 7 0 1464.20 1440.06 21.85 o 4 7 0 2854.41 2676.42 39.78 o 5 7 0 25881.90 25043.35 330.11 o 6 7 0 9340.60 8749.65 91.49 o 7 7 0 3470.99 3516.00 37.42 o 8 7 0 1449.85 1597.70 28.84 o 9 7 0 3154.60 3016.42 38.96 o 10 7 0 334.14 412.23 15.35 o 11 7 0 77.79 67.96 11.59 o 12 7 0 0.27 -1.22 24.85 o 1 8 0 2119.06 2030.28 37.08 o 2 8 0 17512.01 17431.47 138.55 o 3 8 0 14512.47 14388.01 94.50 o 4 8 0 684.12 540.81 14.23 o 5 8 0 7761.34 7240.83 67.90 o 6 8 0 4238.27 4407.71 26.12 o 7 8 0 49.02 30.55 12.74 o 8 8 0 668.66 766.79 16.09 o 9 8 0 1.21 2.48 14.83 o 10 8 0 3256.22 3158.94 88.35 o 11 8 0 2.08 6.69 16.48 o 12 8 0 2.14 -1.59 28.50 o 2 9 0 37251.85 38567.13 1827.69 o 3 9 0 18203.26 17459.06 388.65 o 4 9 0 2096.96 2030.05 20.31 o 5 9 0 3820.27 3468.15 49.23 o 6 9 0 1351.52 1345.26 21.37 o 7 9 0 3715.49 3781.44 49.91 o 8 9 0 374.42 369.10 14.08 o 9 9 0 4225.24 4308.01 105.33 o 10 9 0 1461.22 1503.79 60.21 o 11 9 0 63.32 37.48 18.30 o 12 9 0 289.69 362.92 19.17 o 1 10 0 12852.48 13260.96 203.63 o 2 10 0 748.37 770.00 20.08 o 3 10 0 8045.17 7592.18 85.38 o 4 10 0 928.58 889.58 16.57 o 5 10 0 7285.19 6890.40 142.53 o 6 10 0 4156.26 4367.77 25.72 o 7 10 0 1725.59 1742.45 31.76 o 8 10 0 6.35 3.53 13.16 o 9 10 0 3105.06 3088.36 77.39 o 10 10 0 573.35 614.93 18.27 o 11 10 0 505.21 481.24 22.52 o 12 10 0 85.25 32.95 24.48 o 1 11 0 2126.58 2039.27 257.12 o 2 11 0 7217.03 6850.72 49.03 o 3 11 0 29092.94 28682.61 171.58 o 4 11 0 618.55 555.44 14.57 o 5 11 0 6529.34 6620.36 66.91 o 6 11 0 78.74 61.95 13.81 o 7 11 0 6585.97 6752.63 39.76 o 8 11 0 4036.48 4347.15 186.85 o 9 11 0 4028.40 4080.40 64.33 o 10 11 0 1679.28 1668.82 54.20 o 11 11 0 2450.96 2377.28 74.16 o 1 12 0 119.72 119.01 29.62 o 2 12 0 79.69 131.40 26.16 o 3 12 0 1788.20 1626.83 22.79 o 4 12 0 85.82 212.24 37.52 o 5 12 0 440.38 540.15 15.70 o 6 12 0 711.85 704.31 15.29 o 7 12 0 945.45 1021.92 47.09 o 8 12 0 2503.82 2635.92 34.52 o 9 12 0 4152.26 4284.92 104.41 o 10 12 0 284.58 264.74 13.93 o 11 12 0 449.32 498.06 25.03 o 1 13 0 1010.51 1010.53 54.98 o 2 13 0 589.32 620.33 20.36 o 3 13 0 165.39 174.07 14.20 o 4 13 0 428.72 1186.01 225.03 o 5 13 0 147.03 185.51 21.93 o 6 13 0 3924.69 3920.22 61.56 o 7 13 0 642.26 682.62 15.85 o 8 13 0 0.63 19.28 15.13 o 9 13 0 3296.30 3317.93 89.30 o 10 13 0 481.50 470.59 15.30 o 11 13 0 682.62 741.85 36.94 o 2 14 0 9115.64 9664.13 80.19 o 3 14 0 8390.07 9092.54 111.35 o 4 14 0 2684.63 2694.51 28.16 o 5 14 0 88.24 136.50 15.60 o 6 14 0 251.99 245.84 14.29 o 7 14 0 939.09 936.58 16.51 o 8 14 0 78.42 101.77 14.57 o 9 14 0 35.51 62.86 16.19 o 10 14 0 1966.49 1991.06 72.97 o 11 14 0 553.58 494.10 38.15 o 2 15 0 3754.75 4085.68 48.57 o 3 15 0 269.31 268.36 19.48 o 4 15 0 1949.07 2077.68 23.94 o 5 15 0 92.54 105.95 14.42 o 6 15 0 6322.87 6529.22 109.58 o 7 15 0 0.63 134.99 65.37 o 8 15 0 4.39 14.99 15.32 o 9 15 0 22.72 6.40 11.75 o 10 15 0 1560.79 1581.90 32.30 o 2 16 0 130.55 102.87 29.68 o 3 16 0 2929.25 3024.87 51.00 o 4 16 0 95.91 116.30 17.04 o 5 16 0 560.80 539.61 17.78 o 6 16 0 4226.70 4329.07 91.94 o 7 16 0 4964.74 5201.08 51.54 o 8 16 0 57.09 72.41 14.67 o 9 16 0 151.69 133.99 15.55 o 10 16 0 483.51 525.18 19.88 o 2 17 0 12572.47 13150.01 112.44 o 3 17 0 151.93 135.49 19.02 o 4 17 0 3426.96 3453.68 29.54 o 5 17 0 40.44 28.33 16.13 o 6 17 0 5530.22 5631.17 88.81 o 7 17 0 138.77 158.41 15.74 o 8 17 0 4176.52 4263.51 103.32 o 9 17 0 64.75 54.64 13.31 o 10 17 0 0.04 -18.27 18.27 o 2 18 0 592.11 589.03 50.77 o 3 18 0 19192.84 20622.06 161.29 o 4 18 0 3398.07 3370.97 41.55 o 5 18 0 634.46 663.35 18.75 o 6 18 0 1259.39 1200.75 19.82 o 7 18 0 481.44 536.33 19.84 o 8 18 0 1923.80 1873.93 64.99 o 9 18 0 765.83 757.73 22.21 o 3 19 0 807.98 744.19 32.70 o 4 19 0 3861.79 3953.10 41.22 o 5 19 0 1526.31 1551.17 22.61 o 6 19 0 45.84 53.32 16.40 o 7 19 0 20.20 3.96 16.03 o 8 19 0 2551.80 2075.84 56.42 o 9 19 0 49.91 41.82 18.51 o 3 20 0 13.16 95.26 44.78 o 4 20 0 6442.24 6332.45 45.85 o 5 20 0 107.57 84.70 16.59 o 6 20 0 1286.47 1257.50 20.97 o 7 20 0 2108.49 2083.17 52.37 o 8 20 0 2308.92 2254.68 100.61 o 3 21 0 1.09 9.86 35.08 o 4 21 0 45.74 44.04 19.71 o 5 21 0 479.90 480.21 19.24 o 6 21 0 143.89 96.95 17.06 o 7 21 0 506.25 395.09 21.47 o 8 21 0 417.16 432.04 20.34 o 4 22 0 487.04 497.39 33.31 o 5 22 0 0.59 1.44 17.71 o 6 22 0 26.86 19.83 17.26 o 7 22 0 283.21 271.43 21.54 o 4 23 0 1091.26 1089.68 38.74 o 5 23 0 1060.98 1084.99 26.18 o 6 23 0 328.49 390.90 22.45 o 4 24 0 364.39 398.46 40.92 o 5 24 0 1079.91 1159.99 51.10 o 6 24 0 42.91 20.32 21.56 o 5 25 0 19.10 23.35 33.23 o -13 0 1 2406.96 2431.33 141.68 o -11 0 1 47.40 80.83 16.98 o -9 0 1 18183.14 19702.06 243.96 o -7 0 1 4432.20 4004.96 51.06 o -5 0 1 2278.13 2194.02 26.83 o -3 0 1 24332.82 25283.10 356.23 o -1 0 1 491.76 436.55 22.58 o 1 0 1 5361.04 4458.91 150.86 o 3 0 1 5463.00 5315.60 88.33 o 5 0 1 43213.34 43876.34 506.48 o 7 0 1 13450.75 14553.70 149.89 o 9 0 1 74.71 108.75 25.49 o 11 0 1 3854.62 3736.25 59.92 o -13 1 1 230.53 269.35 23.05 o -12 1 1 3799.02 3509.91 50.48 o -11 1 1 953.64 959.12 24.10 o -10 1 1 295.61 348.11 16.44 o -9 1 1 16.45 37.00 16.95 o -8 1 1 15852.35 16692.82 111.69 o -7 1 1 20.58 32.29 7.84 o -6 1 1 168.35 211.83 10.50 o -5 1 1 1392.50 1286.67 13.30 o -4 1 1 18250.03 18295.74 153.59 o -2 1 1 107.40 124.22 16.15 o -1 1 1 20.68 18.06 13.15 o 0 1 1 1.35 1.96 15.30 o 1 1 1 4320.32 3750.80 45.46 o 2 1 1 5123.24 5034.16 50.78 o 3 1 1 570.36 556.10 15.42 o 4 1 1 1910.76 1808.12 19.56 o 5 1 1 10471.81 10155.95 184.31 o 6 1 1 16310.96 16516.12 160.04 o 7 1 1 235.23 231.11 12.67 o 8 1 1 1769.09 1966.15 20.51 o 9 1 1 793.56 832.08 23.99 o 10 1 1 266.51 271.90 11.97 o 11 1 1 238.37 233.05 15.53 o 12 1 1 1808.17 2152.05 53.91 o -13 2 1 672.47 707.06 18.90 o -12 2 1 8.18 -11.40 11.40 o -11 2 1 319.83 353.94 15.12 o -10 2 1 2503.41 2437.06 34.08 o -9 2 1 8229.86 8897.71 123.22 o -8 2 1 367.46 296.05 13.25 o -7 2 1 2068.08 1884.32 29.68 o -6 2 1 1558.36 1492.73 17.76 o -5 2 1 4784.86 4557.46 42.57 o -4 2 1 24358.46 23535.81 202.79 o -3 2 1 35.10 26.37 14.65 o -2 2 1 6144.40 5471.31 34.01 o -1 2 1 688.89 612.46 20.44 o 0 2 1 18113.81 16430.58 227.10 o 1 2 1 2456.56 2264.34 37.91 o 2 2 1 20152.59 23326.79 1849.95 o 3 2 1 564.29 583.30 14.72 o 4 2 1 10983.74 10909.75 86.29 o 5 2 1 9029.35 8528.98 108.60 o 6 2 1 478.24 375.49 12.00 o 7 2 1 6627.64 7035.72 83.54 o 8 2 1 5810.50 6109.89 60.51 o 9 2 1 13.07 8.57 18.15 o 10 2 1 49.33 87.41 13.34 o 11 2 1 897.17 927.96 23.18 o 12 2 1 276.54 265.62 19.25 o -13 3 1 5.57 61.37 20.98 o -12 3 1 1031.85 1120.86 35.60 o -11 3 1 347.57 294.96 18.04 o -10 3 1 671.94 708.07 15.80 o -9 3 1 508.75 626.02 20.85 o -8 3 1 5287.89 5816.39 58.32 o -7 3 1 13496.35 13538.72 97.46 o -6 3 1 4290.43 4119.73 63.82 o -5 3 1 7212.06 6922.40 47.68 o -4 3 1 144.20 132.83 10.51 o -2 3 1 1812.67 1660.97 22.46 o -1 3 1 596.27 617.99 18.70 o 0 3 1 6641.76 5931.13 63.88 o 2 3 1 11925.80 12939.53 123.48 o 3 3 1 535.85 479.04 15.35 o 4 3 1 2225.00 2177.98 19.15 o 5 3 1 6805.98 6288.49 43.47 o 6 3 1 10.63 30.56 10.24 o 7 3 1 5352.64 5262.35 32.19 o 8 3 1 1341.60 1766.12 121.47 o 9 3 1 4881.91 5021.86 54.49 o 10 3 1 238.65 277.05 17.95 o 11 3 1 55.73 75.36 11.81 o 12 3 1 452.71 496.34 27.05 o -12 4 1 1233.06 940.10 25.15 o -11 4 1 261.59 218.76 13.91 o -10 4 1 4.02 -24.92 24.92 o -9 4 1 390.76 416.03 17.55 o -8 4 1 18.62 6.56 10.17 o -7 4 1 1533.87 1494.19 23.87 o -6 4 1 5387.51 5197.79 39.56 o -5 4 1 3643.82 3375.50 20.68 o -4 4 1 23383.16 22263.95 177.77 o -3 4 1 31882.21 34738.50 302.84 o -2 4 1 15258.47 14744.08 100.91 o -1 4 1 3232.19 3146.99 34.58 o 0 4 1 15402.84 15753.03 135.90 o 1 4 1 54.28 51.06 18.59 o 2 4 1 5012.37 4665.89 42.12 o 3 4 1 2090.43 2003.38 20.86 o 4 4 1 177.70 162.37 11.73 o 5 4 1 799.65 818.01 17.66 o 6 4 1 17508.75 15926.67 119.34 o 7 4 1 807.32 846.59 15.47 o 8 4 1 2945.74 3013.39 23.78 o 9 4 1 95.92 128.18 17.07 o 10 4 1 1192.92 1093.61 20.43 o 11 4 1 82.71 105.59 20.74 o 12 4 1 125.16 198.14 25.73 o -12 5 1 558.87 574.55 29.84 o -11 5 1 1651.21 1706.59 55.11 o -10 5 1 23.95 20.52 10.99 o -9 5 1 1252.69 1247.64 27.39 o -8 5 1 413.06 392.13 14.20 o -7 5 1 933.66 1002.93 16.07 o -6 5 1 1830.92 1663.56 15.09 o -5 5 1 4300.65 4019.08 40.10 o -4 5 1 1107.10 916.75 13.79 o -2 5 1 5441.44 5380.06 49.38 o -1 5 1 678.56 675.52 20.89 o 0 5 1 38.35 30.74 19.46 o 1 5 1 19744.42 20647.59 110.69 o 2 5 1 13.02 31.04 15.36 o 3 5 1 5532.53 5181.10 52.27 o 4 5 1 6262.39 5956.11 84.65 o 5 5 1 24205.43 23500.18 232.42 o 6 5 1 5243.71 5114.40 49.44 o 7 5 1 8428.43 8260.15 31.74 o 8 5 1 924.46 882.01 14.15 o 9 5 1 414.08 435.67 19.10 o 10 5 1 2197.58 2100.33 35.44 o 11 5 1 528.36 382.77 26.66 o 12 5 1 378.78 418.71 28.28 o -12 6 1 653.38 548.13 28.63 o -11 6 1 38.31 39.66 12.18 o -10 6 1 444.56 475.45 15.49 o -9 6 1 904.33 978.22 20.93 o -8 6 1 4640.76 4599.74 56.92 o -7 6 1 1077.92 1054.03 18.03 o -6 6 1 11902.56 11426.16 97.30 o -5 6 1 2330.53 2067.58 23.34 o -4 6 1 35561.45 35690.33 352.60 o -3 6 1 1308.23 1143.98 16.84 o -2 6 1 16625.01 16091.94 135.76 o -1 6 1 13490.54 13996.00 102.69 o 3 6 1 1428.53 1329.33 19.48 o 4 6 1 923.20 892.43 16.57 o 5 6 1 658.37 607.15 13.00 o 6 6 1 7678.82 8163.36 81.20 o 7 6 1 4389.25 4781.90 58.76 o 8 6 1 1312.74 1425.74 36.63 o 9 6 1 4.80 21.42 22.95 o 10 6 1 2823.40 2767.66 48.95 o 11 6 1 349.87 305.26 21.30 o 12 6 1 561.36 597.18 22.50 o -12 7 1 1213.93 1261.30 32.73 o -11 7 1 107.68 142.16 14.67 o -10 7 1 1417.98 1476.01 16.83 o -9 7 1 539.95 597.33 13.19 o -8 7 1 121.76 181.29 27.41 o -7 7 1 5552.03 5805.09 88.63 o -6 7 1 495.41 442.74 11.96 o -5 7 1 1061.56 1023.46 15.24 o -4 7 1 1945.64 1873.14 17.11 o -3 7 1 2490.36 2114.44 20.40 o -2 7 1 7972.24 7883.18 65.32 o -1 7 1 18.36 27.39 14.59 o 0 7 1 8575.30 9050.00 75.24 o 1 7 1 1036.59 801.87 27.01 o 2 7 1 34.02 42.21 13.04 o 3 7 1 10.70 34.37 12.07 o 4 7 1 307.70 247.04 12.54 o 5 7 1 1846.93 1667.55 17.55 o 6 7 1 36506.58 38593.59 287.16 o 7 7 1 2705.27 2983.10 40.75 o 8 7 1 344.35 404.36 15.25 o 9 7 1 418.69 435.39 13.55 o 10 7 1 1632.14 1680.23 17.95 o 11 7 1 159.06 132.50 18.12 o 12 7 1 90.38 108.47 18.47 o -12 8 1 174.96 149.40 18.80 o -11 8 1 1111.68 1031.31 35.42 o -10 8 1 5632.67 5648.92 109.18 o -9 8 1 2802.29 2905.45 23.02 o -8 8 1 1061.76 1255.38 25.65 o -7 8 1 7514.60 7915.10 29.53 o -6 8 1 9377.32 9565.68 59.94 o -5 8 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