#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/43/2104313.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_2104313_Fobs loop_ _publ_author_name 'Daszkiewicz, Marek' 'Gulay, Lubomir D.' 'Lychmanyuk, Olga S.' _publ_section_title ; Ln~3~M~1{-~\d}TX~7~ -- quasi-isostructural compounds: stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~\d}GeS~7~ (Ln = La--Nd, Sm, Gd--Er and Y; \d = 0.11--0.50) compounds ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 126 _journal_page_last 133 _journal_volume 65 _journal_year 2009 _space_group_IT_number 173 _symmetry_space_group_name_Hall 'P 6c' _symmetry_space_group_name_H-M 'P 63' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.8090 _cell_length_b 9.8090 _cell_length_c 5.8059 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.8017 _[local]_cod_data_source_file bp5017ysup12.hkl _[local]_cod_data_source_block y #BEGIN Tags that were not found in dictionaries: _shelx_title ' Y3AgGeS7 in P6(3)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 241.13 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, 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 0 1 -7 1207.01 1170.36 85.93 o -1 2 -7 177.18 204.88 51.47 o 0 2 -7 635.83 508.05 105.67 o -2 3 -7 54.64 118.49 69.84 o -1 3 -7 411.18 336.15 54.52 o 0 0 -6 58.99 102.86 95.82 o 0 1 -6 1231.38 1263.30 57.28 o -1 2 -6 2305.99 1978.71 139.16 o 0 2 -6 1212.21 1151.16 75.96 o -2 3 -6 3693.69 3794.18 134.25 o -1 3 -6 75.67 134.17 65.94 o 0 3 -6 764.64 706.19 81.64 o -3 4 -6 880.08 1010.66 74.83 o -2 4 -6 222.48 293.10 50.10 o -1 4 -6 215.49 143.51 45.99 o 0 4 -6 52.74 59.68 43.73 o -4 5 -6 1229.22 1081.97 90.79 o -3 5 -6 970.64 985.28 84.74 o -2 5 -6 304.45 216.33 56.64 o -1 5 -6 1689.24 1633.63 81.03 o 0 5 -6 856.10 988.64 83.17 o -5 6 -6 1157.24 1108.55 102.09 o -4 6 -6 538.22 521.34 68.27 o -3 6 -6 3510.82 3418.21 118.51 o -2 6 -6 310.19 280.94 58.63 o -1 6 -6 3281.94 3430.06 121.01 o 0 1 -5 3618.48 3551.75 71.26 o -1 2 -5 756.08 747.01 51.16 o 0 2 -5 1376.20 1266.38 76.08 o -2 3 -5 2033.96 2058.65 75.96 o -1 3 -5 2051.80 2046.16 99.48 o 0 3 -5 1075.29 1070.83 64.62 o -3 4 -5 1099.66 1071.98 72.42 o -2 4 -5 214.12 212.14 48.70 o -1 4 -5 7372.93 7517.54 112.36 o 0 4 -5 61.44 78.08 39.79 o -4 5 -5 3116.49 3113.23 90.52 o -3 5 -5 723.65 769.94 74.42 o -2 5 -5 5234.91 5627.77 144.43 o -1 5 -5 204.81 237.50 48.88 o 0 5 -5 541.84 537.68 66.74 o -5 6 -5 1574.66 1762.58 76.12 o -4 6 -5 158.35 116.57 42.35 o -3 6 -5 1697.93 1596.29 85.88 o -2 6 -5 718.89 732.49 64.46 o -1 6 -5 2080.78 2068.91 81.38 o 0 6 -5 342.46 406.97 56.09 o -6 7 -5 6793.40 6775.74 213.62 o -5 7 -5 586.86 666.00 67.81 o -4 7 -5 899.91 819.08 77.31 o -3 7 -5 74.78 99.13 53.14 o -2 7 -5 889.88 923.39 82.19 o -1 7 -5 6.23 61.23 46.12 o 0 7 -5 161.41 141.96 50.46 o -7 8 -5 167.41 177.63 69.11 o -6 8 -5 836.32 862.48 75.84 o -5 8 -5 617.73 646.58 80.24 o -4 8 -5 1200.12 1151.17 87.82 o -3 8 -5 4942.32 5036.67 116.63 o -2 8 -5 1675.52 1798.41 108.02 o -1 8 -5 1766.15 1947.34 143.99 o 0 1 -4 532.91 624.75 41.28 o -1 2 -4 3153.08 3004.70 65.26 o 0 2 -4 276.17 255.82 36.07 o -2 3 -4 2420.26 2360.81 68.53 o -1 3 -4 23.71 34.57 28.09 o 0 3 -4 3213.53 2980.23 94.94 o -3 4 -4 8982.67 9299.46 105.00 o -2 4 -4 4924.94 4957.14 126.75 o -1 4 -4 770.89 751.58 41.74 o 0 4 -4 1057.94 974.48 42.14 o -4 5 -4 2087.88 2060.60 57.03 o -3 5 -4 1214.22 1291.19 62.06 o -2 5 -4 1357.40 1313.72 52.55 o -1 5 -4 789.13 739.76 48.52 o 0 5 -4 41.88 87.34 32.27 o -5 6 -4 138.17 171.43 41.65 o -4 6 -4 389.00 473.09 54.34 o -3 6 -4 7.13 12.17 30.21 o -2 6 -4 268.17 295.74 40.55 o -1 6 -4 5944.67 6074.29 92.79 o 0 6 -4 607.73 532.97 47.64 o -6 7 -4 2163.06 2231.58 71.06 o -5 7 -4 536.11 459.16 60.13 o -4 7 -4 2850.03 2845.68 79.54 o -3 7 -4 622.13 666.88 64.54 o -2 7 -4 409.68 358.57 45.66 o -1 7 -4 1251.66 1364.16 61.56 o 0 7 -4 251.69 276.21 43.04 o -7 8 -4 456.67 443.15 53.06 o -6 8 -4 313.79 274.53 44.60 o -5 8 -4 3911.05 4091.11 115.89 o -4 8 -4 1064.36 946.54 73.14 o -3 8 -4 461.84 434.42 59.20 o -2 8 -4 426.43 500.17 54.35 o -1 8 -4 724.04 645.44 50.11 o 0 8 -4 2016.99 2019.00 83.06 o -8 9 -4 901.71 862.37 101.66 o -7 9 -4 632.53 556.64 67.34 o -6 9 -4 428.60 369.71 73.27 o -5 9 -4 730.64 893.44 80.49 o -4 9 -4 12.95 77.89 49.57 o -3 9 -4 1247.83 1219.44 65.73 o -2 9 -4 1406.81 1474.35 83.16 o -1 9 -4 285.63 275.85 68.11 o -6 10 -4 1625.91 1837.75 113.37 o -5 10 -4 367.78 289.60 81.17 o -4 10 -4 128.16 140.19 74.40 o 0 1 -3 1281.62 1236.56 67.53 o -1 2 -3 1229.69 1233.45 39.37 o 0 2 -3 11209.93 11108.16 197.25 o -2 3 -3 6170.49 6110.94 118.36 o -1 3 -3 2178.43 2183.73 38.48 o 0 3 -3 6144.60 6116.99 77.65 o -3 4 -3 2508.45 2510.62 44.86 o -2 4 -3 118.87 139.03 25.33 o -1 4 -3 7600.43 7770.27 64.74 o 0 4 -3 5932.53 5992.44 85.29 o -4 5 -3 7276.11 7429.44 105.49 o -3 5 -3 1240.10 1096.89 50.33 o -2 5 -3 2598.05 2729.32 52.07 o -1 5 -3 257.59 237.87 26.09 o 0 5 -3 4347.06 4514.75 66.78 o -5 6 -3 1360.13 1394.54 46.69 o -4 6 -3 3962.81 4136.31 106.19 o -3 6 -3 3883.16 3865.54 73.36 o -2 6 -3 2070.38 2043.20 48.28 o -1 6 -3 2194.26 2214.04 57.74 o 0 6 -3 1104.48 1114.70 45.58 o -6 7 -3 9973.16 10335.08 299.52 o -5 7 -3 747.63 728.47 47.41 o -4 7 -3 1973.76 2044.30 77.73 o -3 7 -3 3807.40 3684.50 65.77 o -2 7 -3 1736.75 1675.63 56.40 o -1 7 -3 2882.06 2808.12 64.76 o 0 7 -3 1576.67 1565.52 52.09 o -7 8 -3 483.27 492.37 53.24 o -6 8 -3 276.09 339.15 52.82 o -5 8 -3 1395.74 1296.22 56.09 o -4 8 -3 618.29 704.13 65.09 o -3 8 -3 7201.94 7490.05 103.60 o -2 8 -3 3245.60 3323.66 83.13 o -1 8 -3 4194.61 4345.07 99.07 o 0 8 -3 467.10 418.47 46.40 o -8 9 -3 167.83 221.22 64.59 o -7 9 -3 2729.45 2751.76 88.22 o -6 9 -3 1809.46 1758.34 91.94 o -5 9 -3 5853.94 5697.08 96.66 o -4 9 -3 777.21 858.96 66.71 o -3 9 -3 113.95 112.79 53.68 o -2 9 -3 884.62 832.94 73.48 o -1 9 -3 2094.83 2056.15 76.66 o 0 9 -3 117.38 83.41 45.76 o -9 10 -3 428.40 381.21 75.15 o -8 10 -3 571.93 568.00 70.91 o -7 10 -3 468.93 504.10 66.02 o -6 10 -3 1094.82 1077.44 75.61 o -5 10 -3 753.62 850.26 67.11 o -4 10 -3 242.19 258.84 58.93 o -3 10 -3 726.44 698.02 74.42 o -2 10 -3 2004.02 1985.33 118.27 o -1 10 -3 3502.21 3485.20 126.77 o -7 11 -3 312.81 315.85 55.03 o -6 11 -3 586.24 702.42 78.32 o -5 11 -3 2589.24 2721.18 103.70 o -4 11 -3 370.00 408.81 73.58 o 0 1 -2 3174.65 3525.27 81.47 o -1 2 -2 8511.67 8435.30 58.30 o 0 2 -2 23218.78 23258.58 238.98 o -2 3 -2 7370.85 7552.48 112.68 o -1 3 -2 2929.45 2841.58 36.68 o 0 3 -2 3703.65 3716.33 42.63 o -3 4 -2 2541.63 2617.21 42.99 o -2 4 -2 9684.98 9797.50 157.70 o -1 4 -2 8985.31 8729.19 83.61 o 0 4 -2 5788.07 5675.25 54.72 o -4 5 -2 1949.61 1928.15 38.02 o -3 5 -2 2051.37 1990.74 48.48 o -2 5 -2 1833.52 1748.05 40.99 o -1 5 -2 3764.95 3479.18 78.10 o 0 5 -2 337.95 348.32 26.40 o -5 6 -2 11069.30 11127.07 169.98 o -4 6 -2 1089.20 1076.53 32.32 o -3 6 -2 5138.04 5148.53 114.69 o -2 6 -2 588.44 540.55 26.26 o 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55.33 o -3 10 -2 1579.82 1575.50 67.38 o -2 10 -2 1226.94 1218.18 63.27 o -1 10 -2 988.40 1090.43 85.61 o 0 10 -2 2560.09 2605.20 121.09 o -9 11 -2 826.16 914.94 87.40 o -8 11 -2 402.76 356.62 61.36 o -7 11 -2 6155.41 6333.00 163.55 o -6 11 -2 408.68 402.02 65.67 o -5 11 -2 1365.68 1218.68 72.68 o -4 11 -2 3265.89 3360.02 110.39 o -3 11 -2 795.40 753.08 59.83 o -2 11 -2 916.71 962.51 83.25 o 0 1 -1 1251.74 1369.98 37.55 o -1 2 -1 2384.82 2359.19 34.60 o 0 2 -1 15464.92 15283.66 210.96 o -2 3 -1 3888.14 4082.74 51.07 o -1 3 -1 3316.18 3476.00 61.29 o 0 3 -1 9043.83 9259.56 145.44 o -3 4 -1 809.61 818.79 22.49 o -2 4 -1 495.06 493.10 14.30 o -1 4 -1 8699.66 8626.38 63.05 o 0 4 -1 7628.64 7811.80 100.73 o -4 5 -1 12273.29 12278.06 90.48 o -3 5 -1 2365.36 2368.36 32.49 o -2 5 -1 4390.70 4368.73 56.84 o 0 5 -1 8397.12 8267.98 122.77 o -5 6 -1 27.64 69.58 16.68 o -4 6 -1 3618.24 3630.24 68.38 o -3 6 -1 6298.57 6352.31 91.74 o -2 6 -1 7261.83 7342.74 71.72 o -1 6 -1 386.73 377.07 21.82 o 0 6 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3073.02 3121.46 81.06 o -1 10 -1 1566.66 1531.53 66.15 o 0 10 -1 1215.59 1255.18 66.82 o -9 11 -1 2506.29 2541.89 84.76 o -8 11 -1 474.37 477.87 64.14 o -7 11 -1 477.90 505.08 64.81 o -6 11 -1 68.81 86.59 45.21 o -5 11 -1 4559.80 4660.38 179.26 o -4 11 -1 462.72 552.53 72.26 o -3 11 -1 3668.33 3602.05 126.26 o -2 11 -1 1449.07 1558.47 89.25 o -7 12 -1 217.80 236.48 58.85 o -6 12 -1 413.56 429.81 69.59 o -5 12 -1 279.39 304.15 57.84 o -1 2 0 1672.10 1573.82 30.48 o 0 2 0 3689.73 4122.28 59.13 o -2 3 0 4488.10 4022.95 39.46 o -3 4 0 21603.29 20778.52 325.12 o -2 4 0 58144.12 56510.28 2105.06 o -1 4 0 4662.66 4791.52 74.56 o 0 4 0 5246.08 5505.25 77.00 o -4 5 0 1340.78 1261.93 20.77 o -3 5 0 744.53 665.68 18.11 o -2 5 0 3115.90 3150.96 39.88 o -1 5 0 12891.25 12588.44 183.08 o 0 5 0 83.12 107.77 15.68 o -5 6 0 67.06 96.02 14.25 o -4 6 0 22.47 37.78 10.95 o -3 6 0 8831.86 8423.60 85.92 o -2 6 0 1216.88 1242.48 25.96 o -1 6 0 10627.10 10369.47 118.66 o 0 6 0 4656.38 4547.16 70.50 o -6 7 0 6949.28 7014.65 149.17 o -5 7 0 9972.07 9897.02 101.10 o -4 7 0 5607.36 5489.57 79.97 o -3 7 0 2628.25 2633.86 41.25 o -2 7 0 3581.06 3302.12 68.87 o -1 7 0 1344.56 1276.66 30.08 o 0 7 0 608.51 573.75 30.11 o -7 8 0 6229.42 6171.15 76.42 o -6 8 0 1696.59 1737.55 43.82 o -5 8 0 5701.43 5569.06 125.03 o -4 8 0 1295.28 1329.30 47.03 o -3 8 0 2403.37 2319.94 63.44 o -2 8 0 998.33 958.74 32.35 o -1 8 0 1589.74 1658.66 43.56 o 0 8 0 3659.13 3529.75 63.74 o -8 9 0 1303.32 1195.31 76.61 o -7 9 0 2230.14 2179.82 52.15 o -6 9 0 1164.37 1182.03 43.74 o -5 9 0 1969.96 1952.96 58.37 o -4 9 0 134.55 140.74 27.56 o -3 9 0 11633.88 11573.13 174.31 o -2 9 0 2096.55 2006.25 50.41 o -1 9 0 58.45 64.42 31.18 o 0 9 0 7300.32 7578.19 217.90 o -9 10 0 468.02 457.77 49.86 o -8 10 0 929.60 911.82 52.66 o -7 10 0 222.63 216.79 38.43 o -6 10 0 2619.67 2667.11 68.42 o -5 10 0 1094.18 1080.34 40.92 o -4 10 0 61.53 76.70 30.29 o -3 10 0 1179.02 1187.20 49.23 o -2 10 0 216.65 202.78 40.04 o -1 10 0 2206.99 2137.41 68.24 o 0 10 0 525.16 448.87 59.92 o -10 11 0 851.07 933.34 64.62 o -9 11 0 1248.07 1155.88 68.13 o -8 11 0 507.85 421.06 43.07 o -7 11 0 13031.32 13584.83 373.54 o -6 11 0 2054.16 2094.60 53.37 o -5 11 0 2878.02 2834.84 63.58 o -4 11 0 2329.23 2336.88 62.13 o -3 11 0 1876.25 1822.10 73.18 o -2 11 0 295.44 339.99 62.85 o -1 11 0 1777.97 1861.19 96.14 o -8 12 0 28.32 65.65 39.31 o -7 12 0 26.63 42.88 41.29 o -6 12 0 173.02 178.64 40.91 o -5 12 0 198.97 155.35 44.05 o -4 12 0 300.25 261.88 57.69 o 0 1 1 825.68 873.68 26.78 o -1 2 1 2856.39 2951.92 37.83 o 0 2 1 16067.76 16584.21 159.16 o -2 3 1 3477.64 3599.05 33.99 o -1 3 1 3258.06 3544.32 36.08 o 0 3 1 9806.36 10007.06 86.23 o -3 4 1 742.66 785.23 15.93 o -2 4 1 482.42 466.01 15.96 o -1 4 1 8066.85 8115.82 111.03 o 0 4 1 6802.23 6922.55 53.78 o -4 5 1 13192.42 13395.92 158.07 o -3 5 1 2456.15 2422.46 36.92 o -2 5 1 3395.67 3332.50 36.35 o -1 5 1 79.32 100.73 12.66 o 0 5 1 7353.13 7200.03 107.73 o -5 6 1 0.51 22.34 11.88 o -4 6 1 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