#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:43:21 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181086 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/66/2216659.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_2216659_Fobs loop_ _publ_author_name 'Smolentsev, Anton I.' 'Gubanov, Alexander I.' 'Naumov, Dmitry Yu.' 'Danilenko, Andrey M.' _publ_section_title ; Rubidium hexafluoridoiridate(IV) ; _journal_coeditor_code MG2039 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i200 _journal_volume 63 _journal_year 2007 _space_group_IT_number 164 _symmetry_space_group_name_Hall '-P 3 2"' _symmetry_space_group_name_H-M 'P -3 m 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 5.9718 _cell_length_b 5.9718 _cell_length_c 4.7939 _exptl_crystal_F_000 205.00 _reflns_d_resolution_high 0.7127 _cod_data_source_file mg2039Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'Rb2IrF6 in P-3m1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.12 _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, -y, -z' '-x, -x+y, -z' 'y, x, -z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, y, z' 'x, x-y, z' '-y, -x, 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 0 1 0 2555.23 2534.18 18.13 o -1 2 0 11954.61 11435.54 150.93 o 0 2 0 274.78 243.06 3.40 o -1 3 0 1106.36 1062.20 6.84 o 0 3 0 7816.56 7799.90 67.73 o -2 4 0 12151.77 11720.97 100.40 o -1 4 0 1145.53 1124.43 7.50 o 0 4 0 364.57 352.82 5.38 o -2 5 0 1089.78 1066.38 7.40 o -1 5 0 4377.67 4359.25 25.30 o 0 5 0 445.63 449.10 5.60 o -3 6 0 3441.42 3365.82 29.58 o -2 6 0 310.03 314.36 3.27 o -1 6 0 452.83 446.03 3.97 o 0 6 0 3396.43 3365.99 27.74 o -3 7 0 325.03 328.71 3.64 o -2 7 0 2121.90 2106.12 14.12 o -1 7 0 439.83 437.77 4.88 o 0 7 0 421.20 428.08 7.02 o -4 8 0 2071.73 2156.63 25.83 o -3 8 0 320.53 329.97 4.86 o -2 8 0 205.62 213.57 4.25 o -1 1 1 1469.14 1471.01 9.33 o 0 1 1 13742.62 14295.84 209.12 o -2 2 1 18527.91 18194.90 165.04 o -1 2 1 1939.81 1955.62 9.29 o 0 2 1 85.88 127.37 2.42 o -3 3 1 1964.32 1988.49 17.54 o -2 3 1 1171.90 1162.85 6.42 o -1 3 1 7877.93 7759.09 43.61 o 0 3 1 1007.74 983.59 10.41 o -4 4 1 37.69 39.16 1.49 o -3 4 1 6217.78 6087.78 34.68 o -2 4 1 1661.11 1613.19 10.23 o -1 4 1 711.25 688.94 4.97 o 0 4 1 7788.81 7708.99 72.12 o -5 5 1 3159.88 3092.43 27.19 o -4 5 1 700.65 689.75 5.10 o -3 5 1 491.26 480.43 4.00 o -2 5 1 4926.38 4889.94 32.11 o -1 5 1 1108.29 1097.36 7.65 o 0 5 1 553.06 549.86 6.49 o -6 6 1 647.05 633.92 8.47 o -5 6 1 391.82 394.19 3.69 o -4 6 1 4205.36 4142.38 25.42 o -3 6 1 722.77 711.59 5.66 o -2 6 1 81.08 82.68 1.94 o -1 6 1 2696.40 2696.09 18.02 o 0 6 1 633.75 632.25 7.69 o -7 7 1 203.20 211.06 4.83 o -6 7 1 1884.47 1894.93 16.00 o -5 7 1 673.45 676.66 6.76 o -4 7 1 362.65 367.96 4.31 o -3 7 1 2021.83 2028.93 15.04 o -2 7 1 360.78 371.23 4.37 o -1 7 1 239.34 245.78 3.58 o 0 7 1 1542.37 1538.17 19.34 o -5 8 1 1466.23 1489.18 13.49 o -4 8 1 443.58 451.47 5.88 o -3 8 1 219.61 228.60 3.87 o -1 1 2 9751.14 9941.54 103.59 o 0 1 2 1988.51 1999.11 15.78 o -2 2 2 5151.00 5252.77 38.54 o -1 2 2 658.76 658.29 3.70 o 0 2 2 9334.81 9549.86 67.52 o -3 3 2 554.15 541.10 7.33 o -2 3 2 7607.29 7762.04 37.72 o -1 3 2 1928.29 1969.45 11.83 o 0 3 2 452.99 444.40 4.09 o -4 4 2 4723.86 4701.28 39.71 o -3 4 2 1267.04 1249.29 7.58 o -2 4 2 8.58 15.91 1.06 o -1 4 2 4930.62 5021.64 27.54 o 0 4 2 2390.44 2391.12 19.45 o -5 5 2 1074.34 1036.45 12.98 o -4 5 2 280.18 277.33 2.85 o -3 5 2 3361.73 3347.45 20.48 o -2 5 2 886.35 888.25 6.70 o -1 5 2 327.78 329.17 3.97 o 0 5 2 3432.97 3423.50 29.98 o -6 6 2 52.04 53.27 3.53 o -5 6 2 2522.09 2504.10 19.84 o -4 6 2 1369.19 1363.11 11.03 o -3 6 2 245.25 250.82 3.40 o -2 6 2 2793.38 2818.24 20.73 o -1 6 2 791.45 810.32 7.44 o 0 6 2 50.14 49.11 2.42 o -6 7 2 452.65 459.56 6.68 o -5 7 2 219.03 218.25 3.97 o -4 7 2 2124.41 2130.73 17.62 o -3 7 2 716.28 728.46 8.19 o -2 7 2 176.91 177.00 3.67 o -1 7 2 1377.22 1406.39 14.81 o -4 8 2 59.44 65.71 3.10 o 0 0 3 4703.99 4767.75 70.50 o -1 1 3 2338.56 2417.69 20.35 o 0 1 3 207.91 203.40 2.83 o -2 2 3 17.01 19.14 1.42 o -1 2 3 6124.61 6295.70 36.24 o 0 2 3 4927.76 5055.32 44.43 o -3 3 3 3978.71 4051.89 31.47 o -2 3 3 1764.34 1787.60 10.21 o -1 3 3 277.85 276.63 2.30 o 0 3 3 4957.71 5057.61 46.20 o -4 4 3 2495.38 2475.69 26.78 o -3 4 3 151.30 149.89 2.27 o -2 4 3 2818.76 2863.30 20.18 o -1 4 3 1475.73 1502.17 11.25 o 0 4 3 47.14 50.00 3.56 o -5 5 3 216.68 210.91 5.36 o -4 5 3 2862.21 2837.31 25.25 o -3 5 3 1212.91 1238.16 14.06 o -2 5 3 101.75 105.25 2.59 o -1 5 3 2398.59 2373.56 21.55 o 0 5 3 916.05 926.15 14.07 o -6 6 3 1175.35 1164.37 15.12 o -5 6 3 794.13 771.86 8.95 o -4 6 3 63.86 62.84 2.40 o -3 6 3 2077.11 2092.98 20.07 o -2 6 3 1466.54 1488.03 18.71 o -1 6 3 141.23 133.61 3.36 o 0 6 3 1186.87 1178.24 17.83 o -5 7 3 1134.15 1174.48 16.68 o -4 7 3 637.63 636.89 8.23 o -3 7 3 161.25 157.58 3.87 o -2 7 3 1503.61 1485.26 15.41 o 0 0 4 4061.62 4279.84 62.00 o -1 1 4 109.99 114.75 1.55 o 0 1 4 3990.51 4106.76 42.03 o -2 2 4 1776.07 1785.41 14.43 o -1 2 4 2123.69 2194.99 13.77 o 0 2 4 169.23 164.30 2.66 o -3 3 4 1574.40 1536.14 16.90 o -2 3 4 51.94 53.34 1.53 o -1 3 4 2814.93 2867.71 33.45 o 0 3 4 1767.81 1744.01 30.54 o -4 4 4 136.89 131.52 3.79 o -3 4 4 2309.72 2312.37 20.51 o -2 4 4 2230.91 2240.70 19.89 o -1 4 4 93.50 90.95 2.22 o 0 4 4 1225.70 1218.43 16.78 o -5 5 4 1312.50 1288.80 15.73 o -4 5 4 1158.79 1133.69 11.49 o -3 5 4 135.25 137.67 3.00 o -2 5 4 1908.31 1928.23 22.39 o -1 5 4 1047.90 1044.96 11.29 o 0 5 4 40.87 44.50 2.87 o -5 6 4 56.21 57.48 2.43 o -4 6 4 843.44 877.31 9.98 o -3 6 4 915.64 921.06 10.15 o -2 6 4 114.01 113.45 3.11 o -1 6 4 1104.96 1105.22 11.87 o 0 0 5 303.98 304.84 5.16 o -1 1 5 1901.03 1922.37 22.97 o 0 1 5 2045.77 2049.43 30.13 o -2 2 5 1855.61 1801.13 22.13 o -1 2 5 54.43 53.53 1.58 o 0 2 5 966.83 964.89 10.66 o -3 3 5 85.14 85.45 3.06 o -2 3 5 1487.16 1469.80 13.27 o -1 3 5 1480.88 1454.78 13.12 o 0 3 5 36.78 41.16 2.14 o -4 4 5 687.38 662.88 12.28 o -3 4 5 1316.08 1267.63 12.10 o -2 4 5 207.73 203.77 3.25 o -1 4 5 1183.40 1185.88 11.45 o 0 4 5 1171.67 1158.08 16.11 o -4 5 5 42.58 42.62 1.82 o -3 5 5 968.90 973.23 10.15 o -2 5 5 1129.94 1128.53 11.42 o -1 5 5 76.95 78.90 2.43 o 0 0 6 660.23 673.46 14.58 o -1 1 6 1402.95 1360.65 20.42 o 0 1 6 61.23 62.17 3.58 o -2 2 6 228.26 226.23 4.43 o -1 2 6 765.07 762.62 8.94 o 0 2 6 1016.42 991.36 16.19 o -3 3 6 675.04 676.97 9.97 o -2 3 6 1225.21 1194.17 11.02 o -1 3 6 69.29 67.26 2.58 o 0 3 6 590.01 589.20 8.80 o