#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014507.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_2014507_Fobs loop_ _publ_author_name 'G\"unesundefined, Minna' 'Valkonen, Jussi' _publ_section_title ; Ca[Ag~2~(SCN)~4~]·2H~2~O ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i101 _journal_page_last i103 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.266 _cell_angle_gamma 90.000 _cell_length_a 23.0272 _cell_length_b 7.5684 _cell_length_c 7.8595 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.7105 _[local]_cod_data_source_file iz1044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 451.65 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 64117.64 0.00 3.63 o 4 0 0 34492.04 37244.30 1248.07 o 6 0 0 2122.05 1771.11 41.20 o 8 0 0 4.17 32.03 7.50 o 10 0 0 56435.60 60822.16 1267.73 o 12 0 0 41747.64 42252.89 1150.21 o 14 0 0 116845.27 130114.29 3889.32 o 16 0 0 34850.13 35308.92 1274.82 o 18 0 0 4612.23 4874.00 463.65 o 20 0 0 8807.53 8447.58 340.93 o 22 0 0 1643.78 1267.80 140.19 o 24 0 0 2371.78 2273.22 161.94 o 26 0 0 7665.07 7599.63 414.58 o 28 0 0 11057.67 11248.55 642.59 o 30 0 0 795.56 1061.62 157.73 o 1 1 0 0.86 17.68 5.54 o 3 1 0 58668.69 68210.80 4953.67 o 5 1 0 8813.82 8396.97 433.79 o 7 1 0 47172.58 48897.14 2187.45 o 9 1 0 3873.96 3560.48 61.84 o 11 1 0 36235.71 38527.66 1043.59 o 13 1 0 2838.59 2925.07 57.89 o 15 1 0 48.18 105.35 9.50 o 17 1 0 8557.24 8105.68 155.46 o 19 1 0 4086.95 3878.70 89.08 o 21 1 0 6974.01 7024.27 226.38 o 23 1 0 1138.14 978.99 80.58 o 25 1 0 5250.74 5174.30 232.07 o 27 1 0 856.65 1080.27 292.84 o 29 1 0 414.93 335.16 82.97 o 31 1 0 1115.31 1272.87 303.64 o 0 2 0 78761.57 86698.63 2517.49 o 2 2 0 29637.77 31655.40 1093.69 o 4 2 0 10.64 21.17 9.17 o 6 2 0 249.62 290.84 14.63 o 8 2 0 96.45 127.93 24.26 o 10 2 0 15581.87 15177.54 481.59 o 12 2 0 6324.86 6022.82 107.98 o 14 2 0 14279.19 14537.80 305.92 o 16 2 0 7592.99 7771.80 148.67 o 18 2 0 1127.06 1293.73 40.32 o 20 2 0 3798.20 3641.81 91.94 o 22 2 0 18.77 19.30 11.35 o 24 2 0 1311.45 1601.50 106.94 o 26 2 0 1066.96 1162.18 116.93 o 28 2 0 2630.60 3104.27 397.06 o 30 2 0 15.83 15.29 77.76 o 1 3 0 255.33 319.19 16.02 o 3 3 0 1887.24 1906.82 47.90 o 5 3 0 8576.35 8808.31 256.54 o 7 3 0 88.59 90.33 16.16 o 9 3 0 1843.20 1843.94 49.57 o 11 3 0 807.95 853.18 39.97 o 13 3 0 2095.79 2095.22 55.26 o 15 3 0 27.57 53.38 17.55 o 17 3 0 494.00 565.21 35.05 o 19 3 0 1.89 19.41 17.84 o 21 3 0 1040.02 1145.79 59.27 o 23 3 0 0.88 22.55 17.46 o 25 3 0 454.32 342.59 72.75 o 27 3 0 893.07 890.68 102.74 o 29 3 0 23.70 51.98 69.49 o 0 4 0 51855.79 55430.15 1354.74 o 2 4 0 14918.97 15441.19 296.61 o 4 4 0 8674.11 9084.93 154.52 o 6 4 0 1998.66 2029.83 61.83 o 8 4 0 180.85 166.89 19.33 o 10 4 0 1599.40 1608.34 80.65 o 12 4 0 8031.37 7745.87 172.52 o 14 4 0 24348.54 24673.96 639.49 o 16 4 0 3490.39 3201.74 184.65 o 18 4 0 757.27 627.16 39.54 o 20 4 0 602.80 599.25 39.23 o 22 4 0 457.96 355.16 125.76 o 24 4 0 694.60 729.66 141.11 o 26 4 0 385.28 496.43 128.73 o 28 4 0 1926.47 1701.80 153.79 o 1 5 0 1785.57 1721.01 53.44 o 3 5 0 13756.00 13713.43 274.95 o 5 5 0 953.47 1018.39 36.15 o 7 5 0 2384.90 2631.91 86.34 o 9 5 0 1971.79 1998.50 58.02 o 11 5 0 11976.90 12013.64 378.95 o 13 5 0 2052.34 2186.49 166.73 o 15 5 0 1826.08 1691.24 99.16 o 17 5 0 5651.87 5551.01 200.64 o 19 5 0 441.92 492.35 97.48 o 21 5 0 1188.44 981.43 89.57 o 23 5 0 107.13 101.85 58.88 o 25 5 0 5575.92 5432.93 301.56 o 27 5 0 685.79 701.22 97.39 o 0 6 0 36433.92 37981.61 1058.08 o 2 6 0 18731.65 19304.35 373.07 o 4 6 0 4691.38 4556.63 104.05 o 6 6 0 1352.98 1301.15 47.74 o 8 6 0 18.02 13.04 28.39 o 10 6 0 6169.51 6151.83 406.55 o 12 6 0 6619.29 7269.13 250.16 o 14 6 0 22218.29 24127.58 1778.26 o 16 6 0 4577.08 4520.47 232.82 o 18 6 0 1390.83 1415.86 95.55 o 20 6 0 2296.56 2482.89 146.69 o 22 6 0 0.71 -31.76 51.33 o 24 6 0 2720.92 2619.30 171.13 o 26 6 0 265.15 289.10 85.62 o 1 7 0 17.04 4.43 28.73 o 3 7 0 5248.61 5467.37 194.17 o 5 7 0 1162.74 1175.13 168.78 o 7 7 0 5783.89 5918.11 214.60 o 9 7 0 2025.65 1963.14 109.87 o 11 7 0 1575.70 1359.03 129.42 o 13 7 0 43.02 68.13 48.64 o 15 7 0 217.75 187.90 60.98 o 17 7 0 3169.21 3405.31 364.37 o 19 7 0 947.92 1112.23 130.52 o 21 7 0 1703.37 1714.61 142.53 o 23 7 0 140.10 112.80 89.00 o 0 8 0 1250.77 1076.45 115.55 o 2 8 0 6.28 125.96 46.40 o 4 8 0 633.08 425.39 56.55 o 6 8 0 19.40 44.96 39.52 o 8 8 0 5.33 29.15 44.76 o 10 8 0 750.33 795.61 222.97 o 12 8 0 35.54 22.08 63.21 o 14 8 0 320.57 314.37 154.44 o 16 8 0 29.92 -34.44 64.13 o 18 8 0 60.46 57.91 89.77 o 20 8 0 4.31 41.99 196.59 o 1 9 0 37.14 -10.37 65.04 o 3 9 0 17.82 -43.62 89.23 o 5 9 0 104.76 41.25 58.73 o 7 9 0 2550.51 2012.43 134.64 o 9 9 0 292.38 157.93 73.84 o 11 9 0 633.70 499.57 84.47 o 13 9 0 798.85 750.16 104.37 o 15 9 0 115.07 146.80 87.85 o 17 9 0 5.32 -75.97 85.04 o 0 10 0 2069.59 2398.10 207.21 o 2 10 0 693.52 874.75 94.53 o 4 10 0 183.43 189.15 98.36 o 6 10 0 268.46 331.66 102.93 o 8 10 0 31.61 151.54 164.85 o 10 10 0 97.43 134.07 119.51 o -31 1 1 2282.78 2136.65 239.35 o -29 1 1 195.36 65.46 149.82 o -27 1 1 0.90 -14.55 54.26 o -25 1 1 4104.12 4192.69 178.66 o -23 1 1 3995.11 3614.70 238.58 o -21 1 1 6435.53 6063.00 240.75 o -19 1 1 1824.02 1719.17 80.32 o -17 1 1 6054.79 5688.43 139.92 o -15 1 1 945.49 858.39 36.07 o -13 1 1 1954.83 2008.30 45.71 o -11 1 1 18432.61 18569.32 441.47 o -9 1 1 62726.55 68666.75 1977.45 o -7 1 1 15841.17 16412.74 471.68 o -5 1 1 10585.72 10243.30 335.55 o -3 1 1 13266.20 14133.46 612.67 o -1 1 1 468.71 542.52 14.22 o 1 1 1 2399.66 2373.59 52.77 o 3 1 1 52384.16 58479.32 2857.42 o 5 1 1 47885.75 54469.29 2573.42 o 7 1 1 33307.52 34593.22 1351.90 o 9 1 1 35.80 40.38 10.18 o 11 1 1 4335.36 4220.47 89.77 o 13 1 1 2952.07 2708.96 44.77 o 15 1 1 149.25 203.14 17.59 o 17 1 1 13525.37 13105.98 250.04 o 19 1 1 3750.14 3605.15 192.60 o 21 1 1 3992.91 3727.39 150.21 o 23 1 1 0.90 -25.71 49.19 o 25 1 1 1.05 -26.62 45.30 o 27 1 1 354.58 339.96 66.28 o 29 1 1 30.23 62.13 80.52 o 31 1 1 521.30 629.48 89.99 o -30 2 1 1.45 13.09 65.20 o -28 2 1 4305.46 3984.01 195.27 o -26 2 1 150.80 188.67 61.07 o -24 2 1 1176.94 1061.37 64.33 o -22 2 1 2962.98 2895.47 117.50 o -20 2 1 1090.90 1128.12 63.64 o -18 2 1 1159.14 1251.34 30.44 o -16 2 1 264.42 265.74 14.70 o -14 2 1 16554.60 16064.50 381.81 o -12 2 1 21392.39 20972.57 433.50 o -10 2 1 16100.15 15490.93 485.61 o -8 2 1 4599.49 4688.11 210.95 o -6 2 1 1764.46 1854.09 43.31 o -4 2 1 2890.80 2802.38 72.40 o -2 2 1 7130.87 7143.65 149.06 o 0 2 1 33469.63 34658.46 747.28 o 2 2 1 56911.12 62903.09 2369.73 o 4 2 1 100163.70 113846.90 6810.74 o 6 2 1 5260.94 5169.83 216.66 o 8 2 1 27.26 19.58 11.53 o 10 2 1 12977.78 12524.64 364.09 o 12 2 1 420.82 434.79 25.58 o 14 2 1 28559.08 29991.73 723.46 o 16 2 1 17451.86 18442.88 483.94 o 18 2 1 24981.63 26424.03 530.55 o 20 2 1 1.38 -7.80 23.94 o 22 2 1 20.60 4.47 25.44 o 24 2 1 5202.36 4885.87 172.28 o 26 2 1 184.29 195.55 62.46 o 28 2 1 3076.00 2937.98 336.46 o 30 2 1 3537.11 3170.13 214.45 o -31 3 1 4679.48 4780.52 274.52 o -29 3 1 962.32 954.72 116.24 o -27 3 1 5.90 15.48 83.17 o -25 3 1 10962.86 10877.75 354.04 o -23 3 1 7072.96 7296.88 158.01 o -21 3 1 17470.49 18778.82 652.89 o -19 3 1 5372.23 5332.94 136.16 o -17 3 1 17377.03 17239.21 341.57 o -15 3 1 918.21 757.92 32.63 o -13 3 1 239.39 269.87 25.17 o -11 3 1 76040.65 83591.60 3732.11 o -9 3 1 64615.70 70635.19 2857.25 o -7 3 1 76571.45 83249.35 3868.78 o -5 3 1 9740.47 9522.31 218.28 o -3 3 1 41171.45 43378.76 952.43 o -1 3 1 705.85 750.83 32.54 o 1 3 1 5859.31 5812.34 114.97 o 3 3 1 102372.30 115963.96 3186.76 o 5 3 1 79312.09 89044.12 4279.43 o 7 3 1 74429.38 83316.42 4595.29 o 9 3 1 2313.57 2301.34 149.16 o 11 3 1 3306.31 3453.61 163.71 o 13 3 1 716.47 722.82 56.49 o 15 3 1 1279.74 1164.91 37.64 o 17 3 1 26168.20 27103.27 914.64 o 19 3 1 11049.44 11296.64 498.43 o 21 3 1 10297.77 10398.88 234.17 o 23 3 1 55.46 43.32 38.28 o 25 3 1 28.31 -12.81 52.04 o 27 3 1 1002.73 917.64 186.70 o 29 3 1 8.58 11.94 71.52 o -28 4 1 2206.89 1965.79 285.04 o -26 4 1 785.06 804.40 100.52 o -24 4 1 1295.17 1410.90 101.82 o -22 4 1 246.99 200.62 30.45 o -20 4 1 80.53 116.42 39.87 o -18 4 1 4858.53 4735.37 268.06 o 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-9 5 1 247.29 159.85 24.11 o -7 5 1 5918.99 5372.36 190.05 o -5 5 1 1568.06 1447.50 70.53 o -3 5 1 6521.31 6560.92 138.30 o -1 5 1 21.56 56.79 24.25 o 1 5 1 1460.63 1400.51 43.62 o 3 5 1 4702.32 4731.24 143.03 o 5 5 1 1058.14 981.26 52.72 o 7 5 1 7217.79 7087.79 262.36 o 9 5 1 1019.32 1028.11 64.98 o 11 5 1 511.01 533.23 108.12 o 13 5 1 71.96 102.47 32.82 o 15 5 1 1670.55 1694.47 96.02 o 17 5 1 2376.11 2731.94 211.17 o 19 5 1 384.20 437.30 63.80 o 21 5 1 932.27 949.44 115.36 o 23 5 1 231.51 243.81 60.75 o 25 5 1 234.53 340.30 73.27 o 27 5 1 305.41 471.62 109.50 o -26 6 1 15.56 -2.53 79.05 o -24 6 1 853.84 946.24 160.80 o -22 6 1 1409.09 1246.71 148.99 o -20 6 1 2.02 47.21 86.20 o -18 6 1 657.00 752.62 73.40 o -16 6 1 361.03 332.04 49.27 o -14 6 1 52.02 65.16 39.73 o -12 6 1 308.95 254.28 98.44 o -10 6 1 6.61 2.40 29.65 o -8 6 1 774.82 761.55 63.84 o -6 6 1 2.69 -6.93 19.14 o -4 6 1 2654.78 2498.72 115.59 o -2 6 1 3260.30 3096.66 78.27 o 0 6 1 65.14 134.22 24.16 o 2 6 1 567.51 645.57 42.91 o 4 6 1 37.49 51.80 26.30 o 6 6 1 290.55 254.48 36.42 o 8 6 1 994.23 938.66 66.05 o 10 6 1 1223.62 1263.29 132.34 o 12 6 1 911.13 879.49 69.86 o 14 6 1 56.91 -17.55 35.24 o 16 6 1 1764.93 1742.68 143.21 o 18 6 1 1112.45 1046.14 100.35 o 20 6 1 236.94 254.86 66.03 o 22 6 1 330.21 264.77 65.97 o 24 6 1 451.21 616.70 142.38 o -23 7 1 1824.34 1748.22 144.67 o -21 7 1 1722.66 1972.81 154.24 o -19 7 1 0.71 -7.07 80.15 o -17 7 1 820.69 801.48 91.59 o -15 7 1 141.12 113.65 56.71 o -13 7 1 1.08 -71.34 95.27 o -11 7 1 9659.77 11004.73 374.39 o -9 7 1 4444.87 5034.51 188.66 o -7 7 1 8012.76 8286.63 274.42 o -5 7 1 39.76 45.80 25.57 o -3 7 1 80.91 74.36 42.63 o -1 7 1 19.05 4.54 29.94 o 1 7 1 72.30 62.99 34.10 o 3 7 1 8043.37 8795.36 626.07 o 5 7 1 7891.85 8870.50 216.22 o 7 7 1 3566.52 3690.69 133.64 o 9 7 1 42.97 52.03 74.11 o 11 7 1 130.09 171.61 43.52 o 13 7 1 6.32 -4.54 44.76 o 15 7 1 0.73 14.33 71.08 o 17 7 1 557.18 698.36 86.78 o 19 7 1 1882.57 1852.43 130.87 o 21 7 1 1350.62 1189.23 129.37 o 23 7 1 260.49 347.05 116.29 o -20 8 1 35.00 -27.22 65.34 o -18 8 1 233.12 279.92 93.48 o -16 8 1 91.81 65.02 55.94 o -14 8 1 2200.35 2373.02 148.95 o -12 8 1 560.23 713.71 94.02 o -10 8 1 1211.69 1335.54 205.15 o -8 8 1 1171.52 950.96 88.03 o -6 8 1 0.16 15.53 63.51 o -4 8 1 187.24 255.12 46.94 o -2 8 1 605.78 480.53 90.97 o 0 8 1 5377.44 5505.74 225.77 o 2 8 1 2551.85 2786.98 127.97 o 4 8 1 2822.64 2879.09 139.27 o 6 8 1 0.29 1.51 34.22 o 8 8 1 3.22 86.20 64.16 o 10 8 1 373.38 516.26 89.36 o 12 8 1 52.28 59.16 56.69 o 14 8 1 2221.02 2403.97 283.65 o 16 8 1 2349.11 2668.96 271.51 o 18 8 1 2852.37 3526.89 199.14 o 20 8 1 3.19 2.70 98.30 o -17 9 1 862.32 936.34 115.54 o -15 9 1 48.36 96.06 83.93 o -13 9 1 5.41 -37.16 90.74 o -11 9 1 3118.22 3331.84 191.08 o -9 9 1 1499.68 1556.23 311.76 o -7 9 1 2936.72 2940.09 162.15 o -5 9 1 263.69 351.90 62.48 o -3 9 1 662.53 646.08 89.75 o -1 9 1 30.20 1.81 62.47 o 1 9 1 38.66 73.76 130.07 o 3 9 1 3531.86 3320.26 176.67 o 5 9 1 2097.41 2078.98 139.68 o 7 9 1 3317.16 3169.45 225.09 o 9 9 1 10.06 108.73 85.23 o 11 9 1 513.54 480.42 98.28 o 13 9 1 202.38 321.89 102.91 o 15 9 1 6.47 82.90 104.73 o -10 10 1 533.60 511.43 98.02 o -8 10 1 39.99 21.60 86.08 o -6 10 1 17.26 -91.89 91.89 o -4 10 1 524.91 703.32 87.98 o -2 10 1 499.93 458.78 78.93 o 0 10 1 1276.75 1335.78 120.42 o 2 10 1 62.11 89.24 89.84 o 4 10 1 533.97 318.08 91.93 o 6 10 1 164.00 93.14 79.73 o 8 10 1 4.58 4.40 103.31 o 10 10 1 1321.15 1337.84 146.05 o -32 0 2 5159.87 5206.20 403.32 o -30 0 2 1879.16 1741.89 222.30 o -28 0 2 8438.79 9186.80 518.18 o -26 0 2 4830.77 4986.38 286.79 o -24 0 2 8784.73 9035.52 401.72 o -22 0 2 4948.02 4851.36 253.71 o -20 0 2 4037.67 4294.85 132.90 o -18 0 2 57454.15 62806.02 1422.23 o -16 0 2 16755.58 16831.81 372.45 o -14 0 2 44149.57 45876.23 1340.27 o -12 0 2 11784.79 10912.74 248.82 o -10 0 2 25288.43 23851.61 846.60 o -8 0 2 11983.01 12494.65 319.95 o -6 0 2 48354.06 53166.54 1840.61 o -4 0 2 203989.03 224890.70 8823.18 o -2 0 2 59610.13 59811.88 2161.47 o 0 0 2 53426.03 56674.54 1878.72 o 2 0 2 21745.03 23056.08 448.87 o 4 0 2 772.89 753.51 32.18 o 6 0 2 225.38 189.73 10.01 o 8 0 2 28874.92 29242.20 600.69 o 10 0 2 86872.59 94990.84 1981.01 o 12 0 2 16874.16 16606.25 371.16 o 14 0 2 10480.88 10715.49 272.50 o 16 0 2 35.00 64.14 17.77 o 18 0 2 2887.96 2913.83 134.49 o 20 0 2 607.46 606.62 69.76 o 22 0 2 852.41 834.83 91.07 o 24 0 2 9999.65 9756.71 597.80 o 26 0 2 689.43 694.45 121.30 o 28 0 2 1928.09 1949.35 231.49 o 30 0 2 650.53 582.03 121.26 o -31 1 2 220.20 401.38 116.63 o -29 1 2 316.13 240.69 80.24 o -27 1 2 2289.57 2345.39 198.36 o -25 1 2 814.92 868.25 65.74 o -23 1 2 4394.31 4352.31 203.92 o -21 1 2 16489.73 16603.65 483.42 o -19 1 2 10.72 -5.33 18.22 o -17 1 2 3765.64 3625.95 74.59 o -15 1 2 351.52 338.57 18.05 o -13 1 2 4195.22 3967.52 62.32 o -11 1 2 18177.25 18352.66 251.92 o -9 1 2 14469.14 13820.60 259.78 o -7 1 2 125773.65 143379.34 3345.16 o -5 1 2 42691.19 45919.27 1130.40 o -3 1 2 524.17 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