#------------------------------------------------------------------------------ #$Date: 2018-05-01 18:46:38 +0300 (Tue, 01 May 2018) $ #$Revision: 207602 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/11/2021116.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_2021116 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 8.4250 _cell_length_b 8.4250 _cell_length_c 54.7490 _exptl_crystal_F_000 3510.00 _reflns_d_resolution_high 0.7100 _cod_data_source_file pj2051RbFeHAsO42sup3.hkl _cod_data_source_block RbFeHAsO42 _shelx_title ' rbfehas in R-3c = RbFe(HAsO4)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1316.97 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' 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 2 0 203203.64 194308.97 1647.42 o 0 3 0 775610.56 747068.38 6981.15 o -2 4 0 526226.00 513222.69 2896.87 o -1 5 0 349172.16 339064.66 1733.99 o -3 6 0 342204.97 342095.66 3129.24 o 0 6 0 11736.02 11307.75 525.51 o -2 7 0 401542.59 401796.25 4314.37 o -4 8 0 43268.82 43847.66 599.07 o -1 8 0 120021.27 123146.69 1150.30 o -3 9 0 21013.16 20841.54 406.99 o 0 9 0 7834.70 7380.33 485.95 o -5 10 0 85881.58 90939.66 1859.64 o -2 10 0 101185.07 110109.26 1313.51 o -4 11 0 20143.37 19765.35 634.26 o -2 3 1 68564.29 64338.73 345.09 o -1 4 1 290271.62 280028.81 1675.09 o -3 5 1 7789.87 8178.59 98.53 o -5 6 1 119.32 229.82 65.66 o -2 6 1 125554.56 125631.22 1790.78 o -4 7 1 101591.55 100168.07 664.45 o -1 7 1 24907.15 24959.62 326.10 o -6 8 1 27783.61 27789.48 416.40 o -3 8 1 26760.34 27500.38 333.31 o -8 9 1 5623.56 5224.84 288.38 o -5 9 1 3554.07 3519.76 211.53 o -2 9 1 11209.11 10679.51 308.59 o -7 10 1 1402.40 1603.51 341.20 o -4 10 1 269.06 -186.09 266.46 o -1 10 1 7724.34 7075.78 402.70 o -9 11 1 122.03 0.56 383.01 o -6 11 1 914.32 1574.07 383.02 o -3 11 1 4246.12 3485.55 432.39 o 0 1 2 114029.61 111515.95 1309.29 o -2 2 2 351896.22 352088.84 2244.03 o -1 3 2 54720.83 57032.93 485.42 o -3 4 2 31828.77 29066.63 303.84 o 0 4 2 82745.32 81561.48 1681.64 o -5 5 2 242892.42 243948.55 2115.42 o -2 5 2 70529.23 70109.41 444.87 o -4 6 2 43533.36 41839.00 311.14 o -1 6 2 2952.72 2981.56 208.53 o -6 7 2 6921.54 6722.40 186.87 o -3 7 2 8999.19 9091.07 145.07 o 0 7 2 13996.87 14306.26 392.78 o -8 8 2 2449.32 2356.25 525.33 o -5 8 2 2543.18 2526.78 170.61 o -2 8 2 6514.25 7128.38 331.78 o -7 9 2 2654.99 2214.68 203.88 o -4 9 2 4030.07 4111.81 216.99 o -1 9 2 6120.04 5898.88 292.77 o -9 10 2 456.72 488.60 277.62 o -6 10 2 8284.40 7737.16 358.98 o -3 10 2 9550.25 9836.57 426.59 o 0 10 2 3915.31 3752.43 525.34 o -8 11 2 12366.08 12925.05 640.59 o -5 11 2 66890.24 70257.88 1305.65 o -2 11 2 40462.19 43215.60 1012.82 o -1 2 3 373478.72 364607.75 2378.79 o -2 4 3 27244.79 25918.38 171.09 o -4 5 3 1504.23 1412.58 65.67 o -1 5 3 65078.55 63728.34 417.29 o -3 6 3 20815.61 20489.87 197.15 o -5 7 3 1814.62 2291.89 121.36 o -2 7 3 35582.40 34568.50 616.79 o -7 8 3 762.34 834.93 153.71 o -4 8 3 18632.27 19291.90 474.15 o -1 8 3 129900.82 133025.50 1213.54 o -6 9 3 10272.90 9224.88 283.71 o -3 9 3 7091.50 6302.58 269.87 o -8 10 3 10491.97 11506.71 578.27 o -5 10 3 2787.07 3002.60 325.86 o -2 10 3 44174.57 43588.89 761.04 o -7 11 3 681.11 624.59 352.02 o -4 11 3 2643.84 3063.71 424.93 o -1 1 4 5593.58 5624.59 164.32 o 0 2 4 101364.04 99761.52 928.57 o -2 3 4 63504.08 63305.40 400.00 o -4 4 4 50518.64 51589.01 487.14 o -1 4 4 4196.65 4288.15 65.68 o -3 5 4 72644.27 71656.73 419.29 o 0 5 4 80872.23 80017.25 1581.27 o -5 6 4 80778.92 79845.88 567.57 o -2 6 4 145773.03 145366.98 1877.98 o -7 7 4 16698.59 16805.31 755.50 o -4 7 4 15077.38 15441.32 187.07 o -1 7 4 2345.28 2471.18 145.03 o -6 8 4 17594.35 17532.13 360.33 o -3 8 4 18768.43 18780.16 264.59 o 0 8 4 17468.91 17969.67 532.69 o -8 9 4 3692.79 3405.00 259.57 o -5 9 4 56605.80 58779.90 781.15 o -2 9 4 3250.61 3223.82 331.74 o -10 10 4 606.18 825.06 532.44 o -7 10 4 90.09 -43.19 262.38 o -4 10 4 3637.22 3359.52 379.13 o -1 10 4 16271.33 15695.24 769.15 o -9 11 4 343.02 835.48 423.80 o -6 11 4 18303.88 17935.49 590.72 o -3 11 4 12634.26 13778.51 705.74 o -1 3 5 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39.40 123.21 o -1 8 6 55221.07 56394.83 656.44 o -9 9 6 74255.85 80626.68 1646.95 o -6 9 6 35136.02 37568.66 570.88 o -3 9 6 39587.30 40661.00 566.44 o 0 9 6 68056.26 73368.81 2137.69 o -8 10 6 10.61 -245.78 245.78 o -5 10 6 896.57 599.55 307.44 o -2 10 6 15986.37 14675.07 511.99 o -7 11 6 4044.93 3918.34 416.09 o -4 11 6 14207.84 12871.38 551.07 o -2 3 7 118931.10 121636.91 569.28 o -1 4 7 16314.27 17220.69 255.67 o -3 5 7 92957.44 92953.34 1018.56 o -5 6 7 20112.58 20126.56 284.54 o -2 6 7 363.25 766.06 126.37 o -4 7 7 79467.53 78987.84 570.38 o -1 7 7 5652.35 5387.60 144.46 o -6 8 7 38290.61 38309.31 484.81 o -3 8 7 28165.86 28573.89 607.09 o -8 9 7 30438.61 31195.42 607.04 o -5 9 7 5834.05 6083.94 331.76 o -2 9 7 6457.15 5475.31 262.69 o -7 10 7 50894.42 52391.04 1157.76 o -4 10 7 32768.02 31498.16 659.82 o -1 10 7 19257.95 19422.14 530.34 o -9 11 7 185.81 216.15 444.78 o -6 11 7 105.83 812.34 349.94 o -3 11 7 522.28 1346.26 396.83 o 0 1 8 121.04 393.97 46.43 o -2 2 8 32130.51 33026.23 232.83 o -1 3 8 98740.63 99579.83 461.17 o -3 4 8 3874.23 3944.37 65.68 o 0 4 8 94998.27 92878.48 2969.05 o -5 5 8 4834.52 5326.94 197.02 o -2 5 8 16232.89 16528.65 164.28 o -4 6 8 127649.86 130053.02 1933.64 o -1 6 8 74509.27 75438.12 541.16 o -6 7 8 4683.52 4667.22 170.83 o -3 7 8 13815.03 14119.91 350.83 o 0 7 8 5776.57 5196.43 252.26 o -8 8 8 32528.93 32236.74 755.79 o -5 8 8 20253.85 20673.69 310.79 o -2 8 8 20353.05 20047.41 379.33 o -7 9 8 1871.85 1728.78 216.98 o -4 9 8 80442.78 81972.05 1168.38 o -1 9 8 5498.79 5514.95 293.84 o -9 10 8 10138.79 10340.40 442.41 o -6 10 8 208.09 353.24 275.89 o -3 10 8 3456.89 3318.91 312.78 o 0 10 8 2151.14 2633.15 510.75 o -8 11 8 10698.08 11710.63 762.11 o -5 11 8 36386.27 36065.54 901.15 o -2 11 8 7055.13 6678.49 479.39 o -1 2 9 173267.95 177162.70 896.35 o -2 4 9 8017.22 7826.68 130.04 o -4 5 9 52467.04 50692.18 404.45 o -1 5 9 3335.40 3157.37 121.74 o -3 6 9 10554.16 11109.44 170.67 o -5 7 9 54573.50 56588.12 674.15 o -2 7 9 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