#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204096.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_2204096_Fobs loop_ _publ_author_name 'Yao, Jiyong' 'Ibers, James A.' _publ_section_title ; RbGd~2~CuS~4~ ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i95 _journal_page_last i96 _journal_volume 60 _journal_year 2004 _space_group_IT_number 63 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.0030 _cell_length_b 13.7095 _cell_length_c 13.8146 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.7502 _[local]_cod_data_source_file wm6025Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m in Cmcm' _shelx_refln_list_code 4 _shelx_f_calc_maximum 720.55 _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, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, y+1/2, z' 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 519187.13 496463.16 20752.21 o 4 0 0 207426.98 192888.59 6754.52 o 1 1 0 23523.00 23310.27 675.58 o 3 1 0 12619.54 12394.34 341.84 o 5 1 0 6266.63 6808.73 443.83 o 0 2 0 10775.88 12778.95 453.32 o 2 2 0 5715.04 5680.74 135.51 o 4 2 0 2109.40 1945.50 85.98 o 1 3 0 68611.92 66641.05 1507.18 o 3 3 0 34832.52 34649.25 944.01 o 5 3 0 16960.55 19273.74 1157.58 o 0 4 0 213454.94 225095.81 7746.58 o 2 4 0 142837.69 149496.03 3981.78 o 4 4 0 61411.20 59372.95 2846.37 o 1 5 0 27657.40 29044.46 624.73 o 3 5 0 14046.39 14169.41 393.08 o 5 5 0 6197.87 5543.40 302.04 o 0 6 0 7235.76 6848.92 394.91 o 2 6 0 5167.99 5221.70 133.17 o 4 6 0 1899.51 2096.16 141.24 o 1 7 0 32484.57 34476.70 888.45 o 3 7 0 19379.36 20217.72 941.48 o 0 8 0 160072.91 153388.23 5272.15 o 2 8 0 116503.16 121370.14 2995.78 o 4 8 0 60025.48 58618.23 2530.94 o 1 9 0 3582.53 3664.20 98.59 o 3 9 0 1799.59 1844.45 82.71 o 0 10 0 22481.32 20358.37 717.61 o 2 10 0 16960.01 17927.29 566.60 o 4 10 0 8974.22 8975.23 381.75 o 1 11 0 140260.50 143876.20 4256.24 o 3 11 0 88507.34 95990.52 2922.25 o 0 12 0 8180.65 7866.24 294.62 o 2 12 0 6841.51 7447.93 255.17 o 1 13 0 2489.62 2508.52 123.96 o 3 13 0 1719.30 1815.52 90.08 o 0 14 0 11739.67 11912.07 1166.68 o 2 14 0 9901.48 11200.74 396.19 o 1 15 0 58234.60 61996.50 4077.24 o 0 16 0 16932.21 19312.50 1322.26 o 2 16 0 14249.15 14915.98 486.79 o 1 17 0 2512.52 2572.39 158.78 o 1 1 1 5520.16 5833.67 112.05 o 3 1 1 3354.48 3293.37 67.55 o 5 1 1 1789.17 1754.19 126.80 o 0 2 1 34110.70 35727.04 926.94 o 2 2 1 19442.94 19709.58 359.95 o 4 2 1 7663.01 7451.92 209.48 o 1 3 1 90672.87 88416.16 1524.55 o 3 3 1 38839.04 37788.67 732.66 o 5 3 1 16003.10 15696.48 685.31 o 0 4 1 11878.05 12460.41 290.03 o 2 4 1 7813.52 7633.28 141.44 o 4 4 1 2661.68 2527.10 66.10 o 1 5 1 9391.99 9925.37 160.00 o 3 5 1 5512.64 5673.35 121.64 o 5 5 1 2916.58 2813.27 118.70 o 0 6 1 4795.83 5045.31 124.90 o 2 6 1 3512.80 3545.65 74.60 o 4 6 1 1806.15 1822.33 57.08 o 1 7 1 29160.94 29697.57 527.19 o 3 7 1 14583.93 14649.89 349.25 o 0 8 1 40352.21 38328.09 822.86 o 2 8 1 27906.75 28128.52 546.67 o 4 8 1 12533.51 12249.17 283.12 o 1 9 1 1312.52 1461.68 44.72 o 3 9 1 816.83 828.21 38.78 o 0 10 1 2037.40 1828.33 56.18 o 2 10 1 1359.34 1400.97 45.15 o 4 10 1 479.39 487.18 30.87 o 1 11 1 16734.06 18165.58 389.46 o 3 11 1 9629.25 10449.96 246.34 o 0 12 1 15827.53 15411.28 343.11 o 2 12 1 12390.65 13516.90 308.30 o 1 13 1 12991.70 13286.06 314.55 o 3 13 1 8399.04 9430.71 245.43 o 0 14 1 1401.17 1290.39 52.00 o 2 14 1 1257.82 1266.04 47.59 o 1 15 1 88.43 80.59 22.74 o 0 16 1 14072.30 15465.02 1774.57 o 2 16 1 11693.23 12584.19 303.82 o 1 17 1 4278.06 4404.63 179.03 o 0 0 2 14854.69 16882.65 608.97 o 2 0 2 10027.04 10587.47 337.52 o 4 0 2 5955.09 6093.85 184.46 o 1 1 2 68727.98 70340.49 1336.43 o 3 1 2 32530.45 32307.47 506.44 o 5 1 2 12443.03 12308.57 391.93 o 0 2 2 180.88 434.77 23.53 o 2 2 2 137.63 180.73 9.95 o 4 2 2 127.50 124.76 16.95 o 1 3 2 202097.88 198452.42 3553.09 o 3 3 2 91062.19 93015.76 1549.22 o 5 3 2 36044.29 38273.75 1315.72 o 0 4 2 3686.52 3756.30 86.61 o 2 4 2 3925.16 4125.01 76.02 o 4 4 2 2412.80 2355.36 60.97 o 1 5 2 39963.91 41366.92 719.83 o 3 5 2 20847.31 20818.71 409.20 o 5 5 2 9222.03 9861.04 474.52 o 0 6 2 17661.85 19042.15 413.19 o 2 6 2 12219.35 12049.58 229.79 o 4 6 2 6892.95 6755.83 163.25 o 1 7 2 71619.87 71424.91 1143.42 o 3 7 2 39181.98 40295.91 784.72 o 0 8 2 70511.82 72760.38 1639.57 o 2 8 2 51180.75 50746.02 966.72 o 4 8 2 25993.55 25276.39 559.47 o 1 9 2 4144.48 4229.88 89.23 o 3 9 2 2923.75 2946.51 82.36 o 0 10 2 15969.68 15989.67 372.78 o 2 10 2 12502.48 12465.55 265.95 o 4 10 2 6958.70 6801.05 170.15 o 1 11 2 33432.64 36358.37 943.27 o 3 11 2 22276.35 23481.37 552.45 o 0 12 2 26896.28 26017.14 652.01 o 2 12 2 20824.96 21474.08 498.16 o 1 13 2 4158.95 4474.41 118.80 o 3 13 2 2855.97 3168.05 120.34 o 0 14 2 33999.63 33872.16 857.56 o 2 14 2 27328.71 27549.69 608.26 o 1 15 2 842.09 847.15 38.88 o 0 16 2 16154.50 16953.30 1196.37 o 2 16 2 13235.05 13937.14 348.96 o 1 17 2 8.04 32.58 20.50 o 1 1 3 40839.39 39675.41 599.72 o 3 1 3 21221.46 22333.46 532.50 o 5 1 3 8362.79 8551.68 310.02 o 0 2 3 151972.02 156744.05 3333.64 o 2 2 3 99605.04 99676.49 1659.41 o 4 2 3 46418.79 46441.88 997.84 o 1 3 3 23555.47 24312.00 446.13 o 3 3 3 12193.32 12861.40 256.30 o 5 3 3 5622.55 6050.73 222.08 o 0 4 3 374.55 470.26 24.23 o 2 4 3 145.37 201.28 14.76 o 4 4 3 2.79 49.65 13.62 o 1 5 3 202533.64 200957.33 3674.66 o 3 5 3 103249.48 102591.25 1980.94 o 5 5 3 44066.55 49423.08 1728.07 o 0 6 3 198806.50 225138.28 10150.59 o 2 6 3 137334.80 131377.23 2492.39 o 4 6 3 66602.13 67231.66 1533.05 o 1 7 3 7931.41 7383.98 126.43 o 3 7 3 3617.50 3455.59 82.66 o 0 8 3 2950.81 3273.69 118.86 o 2 8 3 2573.86 2522.09 61.13 o 4 8 3 1925.70 1865.97 60.83 o 1 9 3 74670.55 72958.30 1279.71 o 3 9 3 45448.19 44517.35 964.07 o 0 10 3 94077.55 103912.70 2968.39 o 2 10 3 71251.50 69371.66 1261.79 o 4 10 3 37086.88 36709.68 803.98 o 1 11 3 323.04 355.32 19.26 o 3 11 3 107.81 146.78 24.55 o 0 12 3 1035.03 1087.22 51.29 o 2 12 3 878.31 878.44 34.55 o 1 13 3 53948.25 54444.00 1118.18 o 3 13 3 36983.43 35544.90 839.22 o 0 14 3 48587.95 51264.72 1562.95 o 2 14 3 39168.69 38149.41 896.71 o 1 15 3 3373.42 3418.28 104.23 o 0 16 3 18107.96 19034.69 696.91 o 2 16 3 15060.26 14849.55 370.21 o 1 17 3 19741.48 22362.73 776.71 o 0 18 3 686.17 658.18 99.08 o 0 0 4 56276.63 58615.71 2078.34 o 2 0 4 32539.80 33148.71 711.31 o 4 0 4 12213.34 12108.49 348.91 o 1 1 4 19992.13 20039.97 316.58 o 3 1 4 8485.67 8676.09 159.76 o 5 1 4 2992.60 3128.12 131.86 o 0 2 4 20497.53 21416.84 500.40 o 2 2 4 10387.32 10096.06 159.36 o 4 2 4 5195.95 5390.24 142.31 o 1 3 4 13069.46 13096.93 236.51 o 3 3 4 5526.97 5691.63 116.45 o 5 3 4 1744.41 1811.94 80.04 o 0 4 4 39216.98 37948.86 938.16 o 2 4 4 24156.28 23092.81 411.89 o 4 4 4 10164.31 10681.91 254.66 o 1 5 4 1088.57 1145.56 27.81 o 3 5 4 538.25 585.83 24.62 o 5 5 4 253.52 220.01 48.63 o 0 6 4 7885.62 7569.25 201.88 o 2 6 4 5008.81 4870.00 97.99 o 4 6 4 1985.81 2037.16 58.14 o 1 7 4 5360.37 5182.00 98.41 o 3 7 4 2781.51 2589.03 65.42 o 0 8 4 350.82 386.77 21.35 o 2 8 4 243.55 290.47 21.88 o 4 8 4 116.01 187.32 24.56 o 1 9 4 7755.14 7404.35 141.56 o 3 9 4 5389.90 5085.91 111.06 o 0 10 4 8884.74 9679.05 286.78 o 2 10 4 7130.62 6402.81 138.29 o 4 10 4 3942.79 3982.32 115.10 o 1 11 4 1085.15 1086.91 32.21 o 3 11 4 593.03 560.92 33.26 o 0 12 4 1790.05 1851.35 123.47 o 2 12 4 1292.99 1203.62 39.35 o 1 13 4 219.43 268.05 21.36 o 3 13 4 133.84 135.95 21.13 o 0 14 4 106.78 142.16 31.57 o 2 14 4 85.48 99.26 23.15 o 1 15 4 10694.99 10946.66 259.14 o 0 16 4 288.43 311.77 56.54 o 2 16 4 218.36 199.24 37.41 o 1 17 4 5871.39 6675.63 244.79 o 1 1 5 95295.54 94646.51 1475.18 o 3 1 5 50377.17 50682.83 966.15 o 5 1 5 23335.13 24621.49 652.82 o 0 2 5 156847.27 160068.30 3669.41 o 2 2 5 104111.59 100630.30 1622.24 o 4 2 5 47083.77 47798.02 1371.53 o 1 3 5 95407.20 94184.63 1519.27 o 3 3 5 49677.20 48925.52 860.86 o 5 3 5 21556.03 22680.71 1817.82 o 0 4 5 28457.07 27695.97 780.48 o 2 4 5 18862.38 17918.35 322.55 o 4 4 5 7782.60 8048.82 187.93 o 1 5 5 39430.75 40330.71 710.81 o 3 5 5 23746.74 22635.25 428.41 o 0 6 5 49122.33 46200.21 1242.62 o 2 6 5 36098.86 34466.88 610.81 o 4 6 5 18645.67 20188.35 454.75 o 1 7 5 73897.97 71372.23 1249.62 o 3 7 5 41248.46 38864.46 689.14 o 0 8 5 51901.50 50284.58 1166.15 o 2 8 5 37708.54 35439.99 628.11 o 4 8 5 18198.53 18126.81 433.51 o 1 9 5 52936.98 48702.73 856.45 o 3 9 5 33426.71 30339.21 629.96 o 0 10 5 15175.11 15803.95 380.50 o 2 10 5 12449.84 11429.82 214.13 o 4 10 5 7731.97 7819.62 239.07 o 1 11 5 11749.14 10929.80 216.23 o 3 11 5 6891.28 6296.93 148.64 o 0 12 5 57311.28 57294.65 2075.61 o 2 12 5 45876.28 43432.89 802.28 o 1 13 5 42738.66 42527.33 872.34 o 3 13 5 28762.76 26989.22 632.39 o 0 14 5 7280.54 7078.72 249.16 o 2 14 5 6244.80 5841.51 218.22 o 1 15 5 243.98 354.85 28.07 o 0 16 5 26591.09 28824.82 907.36 o 2 16 5 22286.25 22433.12 1060.15 o 1 17 5 27378.52 31874.66 1171.93 o 0 0 6 272488.88 270427.31 9545.30 o 2 0 6 179140.14 175915.61 3729.65 o 4 0 6 80176.55 78537.38 2403.22 o 1 1 6 17190.63 16902.48 280.91 o 3 1 6 10088.28 9967.00 216.88 o 5 1 6 5262.56 5658.47 373.28 o 0 2 6 12496.89 12584.71 300.09 o 2 2 6 7944.31 7807.48 140.29 o 4 2 6 3474.08 3494.25 92.31 o 1 3 6 2636.76 2562.93 55.40 o 3 3 6 2137.15 2040.34 51.82 o 0 4 6 152857.84 157296.88 4752.06 o 2 4 6 106159.25 104418.73 2195.90 o 4 4 6 50237.80 53142.22 1204.95 o 1 5 6 1508.88 1509.02 35.52 o 3 5 6 823.18 756.69 26.76 o 0 6 6 15.98 137.71 29.91 o 2 6 6 13.21 32.56 11.78 o 4 6 6 44.98 128.91 25.55 o 1 7 6 21548.75 21458.28 401.05 o 3 7 6 13728.54 12515.93 226.25 o 0 8 6 34989.53 32929.33 767.93 o 2 8 6 27008.45 25490.95 457.88 o 4 8 6 14773.69 14938.19 322.26 o 1 9 6 4860.11 4527.91 92.70 o 3 9 6 2767.59 2476.11 63.53 o 0 10 6 15493.77 14759.71 548.52 o 2 10 6 12113.28 10901.80 198.66 o 4 10 6 6671.09 6894.73 466.46 o 1 11 6 40935.21 38327.70 713.20 o 3 11 6 26517.09 24004.59 475.87 o 0 12 6 7495.25 7034.93 245.59 o 2 12 6 6363.02 6192.90 132.67 o 1 13 6 5499.09 5609.33 151.51 o 3 13 6 3740.76 3419.57 95.73 o 0 14 6 677.55 680.96 50.94 o 2 14 6 636.49 619.00 32.68 o 1 15 6 46450.46 48289.18 1052.87 o 0 16 6 2319.94 2168.26 103.51 o 1 1 7 30141.58 29693.57 452.69 o 3 1 7 15670.69 15671.85 331.76 o 0 2 7 23118.00 23876.71 559.76 o 2 2 7 16965.49 17254.49 298.06 o 4 2 7 9127.66 9321.56 226.10 o 1 3 7 9538.13 9411.76 155.02 o 3 3 7 5202.61 4972.90 121.61 o 0 4 7 309.66 414.12 20.02 o 2 4 7 143.80 194.07 16.59 o 4 4 7 17.98 153.84 56.63 o 1 5 7 14787.16 15255.83 265.66 o 3 5 7 7905.38 7444.21 146.41 o 0 6 7 29403.14 28577.13 617.49 o 2 6 7 21921.00 21290.31 385.43 o 4 6 7 11299.23 11348.78 315.26 o 1 7 7 1228.97 1276.87 35.79 o 3 7 7 484.31 536.32 24.18 o 0 8 7 5663.42 4949.38 128.92 o 2 8 7 3964.87 3631.95 79.69 o 4 8 7 1622.72 1532.54 54.23 o 1 9 7 35904.48 35189.60 768.93 o 3 9 7 23103.13 21380.40 430.66 o 0 10 7 49197.75 47717.37 1650.12 o 2 10 7 38422.23 35016.02 622.91 o 1 11 7 8825.93 8397.44 180.33 o 3 11 7 5224.27 4884.41 114.66 o 0 12 7 417.33 539.68 57.11 o 2 12 7 375.97 360.08 25.44 o 1 13 7 3063.26 3068.17 95.46 o 3 13 7 2258.68 2226.45 209.03 o 0 14 7 4180.22 4087.67 160.53 o 2 14 7 3351.28 3470.45 93.91 o 1 15 7 176.91 270.97 31.69 o 0 16 7 69.79 106.24 34.10 o 0 0 8 4614.03 4986.10 204.75 o 2 0 8 4182.73 4659.39 120.00 o 4 0 8 2973.66 2886.50 123.76 o 1 1 8 109703.42 108017.46 1689.32 o 3 1 8 61428.00 63205.57 1365.24 o 0 2 8 846.04 1027.63 36.88 o 2 2 8 697.51 812.92 29.76 o 4 2 8 470.38 480.42 32.48 o 1 3 8 117209.59 117256.84 1963.60 o 3 3 8 65873.31 65960.78 1266.40 o 0 4 8 78394.86 80692.09 1761.59 o 2 4 8 59822.10 59697.93 1049.57 o 4 4 8 33178.38 32744.50 723.71 o 1 5 8 25597.99 26329.72 493.91 o 3 5 8 15814.37 15700.65 291.29 o 0 6 8 15972.02 15798.15 369.44 o 2 6 8 12879.18 12580.32 235.55 o 4 6 8 7618.26 7442.89 217.85 o 1 7 8 141975.23 142226.16 2477.08 o 3 7 8 88625.88 84136.66 1476.85 o 0 8 8 38856.38 35581.32 1095.46 o 2 8 8 30255.65 29208.75 526.04 o 4 8 8 16919.04 16598.50 478.58 o 1 9 8 9495.98 9589.26 245.28 o 3 9 8 6641.48 6265.94 129.67 o 0 10 8 26201.29 24794.52 779.92 o 2 10 8 21277.36 19834.43 382.40 o 1 11 8 23570.75 23082.35 482.42 o 3 11 8 16585.24 15650.79 320.73 o 0 12 8 68277.68 67567.93 2067.72 o 2 12 8 55268.11 54237.16 1006.69 o 1 13 8 2441.43 2446.46 78.33 o 0 14 8 33789.47 32492.00 1016.63 o 2 14 8 27780.19 28158.85 589.70 o 1 15 8 20662.01 21211.44 480.41 o 0 16 8 9763.90 9933.34 386.43 o 1 1 9 5495.05 5412.98 99.26 o 3 1 9 2855.48 2791.42 83.66 o 0 2 9 12125.11 12193.15 273.78 o 2 2 9 9494.74 9826.21 204.08 o 4 2 9 5423.19 5253.92 154.08 o 1 3 9 859.58 913.75 28.18 o 3 3 9 484.73 498.85 31.20 o 0 4 9 1305.35 1348.11 43.00 o 2 4 9 795.82 827.40 30.38 o 4 4 9 230.56 229.11 28.56 o 1 5 9 24511.57 23687.58 447.86 o 3 5 9 14432.21 14217.01 293.69 o 0 6 9 27560.59 26795.56 733.70 o 2 6 9 21345.54 21122.11 389.61 o 4 6 9 11425.37 11396.98 256.91 o 1 7 9 6992.76 6861.14 135.16 o 3 7 9 3864.91 3699.84 80.51 o 0 8 9 1602.07 1392.69 84.11 o 2 8 9 1073.30 1033.82 34.52 o 4 8 9 380.31 386.65 62.12 o 1 9 9 14198.09 13744.05 408.70 o 3 9 9 9362.50 9061.57 180.14 o 0 10 9 26186.20 25384.03 799.23 o 2 10 9 20683.54 20207.59 390.91 o 1 11 9 2883.00 2817.74 78.00 o 3 11 9 1653.81 1557.14 53.56 o 0 12 9 558.95 636.38 51.73 o 2 12 9 418.29 443.27 27.88 o 1 13 9 4890.64 4810.16 130.64 o 0 14 9 7552.85 7757.17 274.57 o 2 14 9 6147.72 6831.81 241.92 o 1 15 9 734.36 730.76 58.94 o 0 0 10 106582.59 103901.04 4148.48 o 2 0 10 79103.98 81827.20 2488.51 o 4 0 10 39764.61 40093.69 1251.53 o 1 1 10 12193.82 11933.08 212.76 o 3 1 10 8352.22 8679.56 210.31 o 0 2 10 9.01 24.67 13.18 o 2 2 10 3.41 80.80 14.38 o 4 2 10 5.48 45.40 20.63 o 1 3 10 1677.00 1653.26 43.48 o 3 3 10 1436.14 1488.32 55.29 o 0 4 10 157446.22 159560.45 3611.02 o 2 4 10 121041.20 120860.93 2148.86 o 4 4 10 63906.56 65126.15 1412.78 o 1 5 10 4267.67 4165.02 87.70 o 3 5 10 2691.00 2594.31 71.67 o 0 6 10 5351.49 5294.83 185.50 o 2 6 10 3922.18 3887.34 86.27 o 4 6 10 1936.18 1780.50 128.14 o 1 7 10 28143.49 27347.99 490.01 o 3 7 10 19110.43 19690.53 380.29 o 0 8 10 11458.71 10777.00 354.17 o 2 8 10 9304.24 9555.15 187.05 o 1 9 10 485.56 488.59 29.21 o 3 9 10 273.58 303.12 23.78 o 0 10 10 4046.22 4010.42 156.14 o 2 10 10 3275.22 3185.23 85.67 o 1 11 10 19930.96 19779.78 465.10 o 3 11 10 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