#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013983.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_2013983_Fobs loop_ _publ_author_name 'Xue, Lixin' 'Padgett, Clifford W.' 'DesMarteau, Darryl D.' 'Pennington, William T.' _publ_section_title ; Rubidium bis(trifluoromethanesulfonyl)imidate dioxane disolvate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m200 _journal_page_last m202 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.610 _cell_angle_beta 113.080 _cell_angle_gamma 115.240 _cell_length_a 9.7320 _cell_length_b 11.3100 _cell_length_c 11.6380 _exptl_crystal_F_000 540.00 _reflns_d_resolution_high 0.8385 _[local]_cod_data_source_file fr1471Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FD0145 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.83 _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' 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 0 0 61.20 65.34 13.34 o 2 0 0 9062.24 8835.41 89.48 o 3 0 0 1015.63 1137.03 48.14 o 4 0 0 917.64 855.93 46.77 o 5 0 0 137.64 125.56 19.99 o 6 0 0 19.36 27.55 24.82 o 7 0 0 21.27 54.49 28.45 o 8 0 0 89.91 112.18 32.40 o 9 0 0 53.12 66.90 36.63 o -9 1 0 50.12 37.08 94.30 o -8 1 0 29.81 81.88 80.82 o -7 1 0 154.93 141.60 27.71 o -6 1 0 1540.40 1495.78 61.18 o -5 1 0 28.59 16.35 46.62 o -4 1 0 1151.69 1141.47 55.59 o -3 1 0 1634.41 1583.97 50.66 o -2 1 0 2224.55 2191.99 42.97 o -1 1 0 226.37 225.27 12.65 o 0 1 0 3081.10 3340.23 22.50 o 1 1 0 5044.57 4902.81 59.05 o 2 1 0 1412.10 1310.49 47.84 o 3 1 0 1828.30 1805.50 63.92 o 4 1 0 991.83 1128.46 51.79 o 5 1 0 735.98 844.06 50.45 o 6 1 0 314.90 308.73 29.86 o 7 1 0 665.90 807.78 53.57 o 8 1 0 81.18 90.37 88.56 o -9 2 0 68.43 50.26 90.07 o -8 2 0 3.19 -6.05 79.60 o -7 2 0 8.27 -16.19 69.01 o -6 2 0 312.51 347.16 34.11 o -5 2 0 7.91 -1.36 16.65 o -4 2 0 4380.86 4401.63 84.36 o -3 2 0 2675.14 2646.88 57.49 o -2 2 0 3927.35 3943.00 55.53 o -1 2 0 1281.98 1363.93 31.84 o 0 2 0 1743.39 1787.17 34.65 o 1 2 0 1237.70 1133.60 43.51 o 2 2 0 1408.23 1394.03 53.66 o 3 2 0 645.03 583.71 44.09 o 4 2 0 108.62 118.72 21.50 o 5 2 0 146.89 155.39 24.38 o 6 2 0 147.45 126.30 29.23 o 7 2 0 68.64 108.84 32.09 o 8 2 0 3.02 -13.77 35.87 o -10 3 0 91.27 85.08 37.85 o -9 3 0 268.28 259.81 34.54 o -8 3 0 184.12 167.36 29.53 o -7 3 0 702.01 661.78 44.49 o -6 3 0 361.19 407.63 31.85 o -5 3 0 1018.90 1023.56 46.48 o -4 3 0 518.18 583.96 35.72 o -3 3 0 5.24 5.45 29.36 o -2 3 0 1409.73 1504.43 45.31 o -1 3 0 9452.71 9080.10 90.90 o 0 3 0 1456.40 1407.10 32.23 o 1 3 0 1375.59 1421.35 52.29 o 2 3 0 537.16 550.41 41.64 o 3 3 0 1789.64 1848.93 61.06 o 4 3 0 1730.28 1823.79 69.80 o 5 3 0 234.34 207.56 27.42 o 6 3 0 59.94 78.87 29.97 o 7 3 0 63.40 53.59 34.51 o -10 4 0 7.34 3.18 36.32 o -9 4 0 0.64 -66.13 83.84 o -8 4 0 16.39 18.92 26.94 o -7 4 0 184.14 140.27 23.93 o -6 4 0 26.56 -4.09 50.25 o -5 4 0 1244.57 1230.57 50.51 o -4 4 0 47.32 3.33 35.27 o -3 4 0 2348.30 2301.94 60.16 o -2 4 0 7584.12 7454.18 94.82 o -1 4 0 2031.90 2063.26 55.77 o 0 4 0 671.40 608.76 24.55 o 1 4 0 2061.00 1978.38 67.19 o 2 4 0 240.20 229.18 29.56 o 3 4 0 679.16 670.68 43.29 o 4 4 0 37.31 5.45 68.11 o 5 4 0 0.42 21.79 70.52 o 6 4 0 31.04 28.61 78.55 o 7 4 0 93.02 115.66 36.48 o -10 5 0 26.10 13.92 34.05 o -9 5 0 52.89 69.18 29.82 o -8 5 0 514.32 548.47 41.26 o -7 5 0 14.76 17.10 56.45 o -6 5 0 383.73 379.46 30.64 o -5 5 0 340.90 319.42 28.51 o -4 5 0 141.26 158.92 20.45 o -3 5 0 30.32 42.84 14.23 o -2 5 0 904.98 920.33 41.63 o -1 5 0 105.31 103.00 17.12 o 0 5 0 549.68 582.06 24.77 o 1 5 0 848.69 733.15 46.87 o 2 5 0 686.30 580.65 40.41 o 3 5 0 37.86 5.60 59.64 o 4 5 0 927.16 877.84 44.07 o 5 5 0 251.58 267.68 33.02 o 6 5 0 62.91 26.34 34.21 o -10 6 0 1.03 -31.93 87.93 o -9 6 0 44.26 19.68 28.91 o -8 6 0 111.88 86.61 26.35 o -7 6 0 82.07 94.47 23.47 o -6 6 0 2809.41 2865.59 78.51 o -5 6 0 739.96 777.40 37.70 o -4 6 0 3150.11 3205.96 86.51 o -3 6 0 389.50 350.70 30.35 o -2 6 0 1977.27 1872.24 68.13 o -1 6 0 718.95 741.20 39.23 o 0 6 0 547.42 565.08 27.12 o 1 6 0 318.41 333.08 31.38 o 2 6 0 247.18 243.35 24.85 o 3 6 0 0.03 -9.84 26.03 o 4 6 0 214.32 212.51 30.29 o 5 6 0 35.71 59.03 33.45 o -10 7 0 29.63 28.00 86.88 o -9 7 0 147.69 131.44 30.44 o -8 7 0 167.11 170.07 27.71 o -7 7 0 416.07 377.26 33.06 o -6 7 0 162.84 161.16 22.87 o -5 7 0 151.32 154.49 21.51 o -4 7 0 78.00 55.72 19.53 o -3 7 0 2.73 21.94 18.31 o -2 7 0 481.01 439.10 37.03 o -1 7 0 324.33 300.51 30.78 o 0 7 0 133.58 101.19 15.58 o 1 7 0 2303.95 2294.60 70.09 o 2 7 0 191.22 218.72 27.11 o 3 7 0 202.13 210.83 30.14 o 4 7 0 43.20 33.00 31.79 o 5 7 0 160.69 155.51 38.01 o -10 8 0 1.97 43.43 89.74 o -9 8 0 61.73 70.54 30.73 o -8 8 0 80.51 100.22 27.40 o -7 8 0 111.04 130.97 25.74 o -6 8 0 5.26 -17.40 59.33 o -5 8 0 920.45 973.76 46.83 o -4 8 0 305.31 359.86 33.80 o -3 8 0 137.33 120.70 21.81 o -2 8 0 267.22 307.35 27.73 o -1 8 0 482.63 479.54 39.75 o 0 8 0 33.72 58.27 46.34 o 1 8 0 203.40 195.55 33.02 o 2 8 0 65.84 54.95 28.46 o 3 8 0 27.02 24.82 84.61 o 4 8 0 25.69 72.95 36.02 o -10 9 0 21.18 24.97 33.75 o -9 9 0 1.64 -6.36 31.02 o -8 9 0 165.81 215.50 29.98 o -7 9 0 39.86 -0.61 70.23 o -6 9 0 0.25 17.71 25.58 o -5 9 0 265.99 228.50 28.64 o -4 9 0 0.89 -3.63 62.35 o -3 9 0 491.13 422.02 34.89 o -2 9 0 310.22 298.42 28.34 o -1 9 0 552.00 598.97 44.76 o 0 9 0 103.30 112.02 19.30 o 1 9 0 79.73 88.71 29.37 o 2 9 0 296.31 340.58 33.63 o 3 9 0 34.85 20.74 34.96 o -10 10 0 0.31 11.35 35.11 o -9 10 0 15.86 11.50 86.72 o -8 10 0 200.99 167.36 31.20 o -7 10 0 71.65 46.63 29.22 o -6 10 0 116.25 107.05 27.71 o -5 10 0 292.23 287.91 28.64 o -4 10 0 492.39 456.97 39.13 o -3 10 0 41.66 57.97 26.03 o -2 10 0 19.95 18.92 26.94 o -1 10 0 23.25 13.92 28.15 o 0 10 0 28.46 13.51 20.86 o 1 10 0 0.37 -4.24 32.23 o 2 10 0 84.55 85.83 35.88 o -9 11 0 5.39 -21.34 98.37 o -8 11 0 1.18 -16.65 85.35 o -7 11 0 7.46 5.45 29.81 o -6 11 0 0.12 14.23 29.36 o -5 11 0 17.69 -5.30 28.60 o -4 11 0 110.06 117.19 29.98 o -2 11 0 105.90 130.35 31.49 o -1 11 0 237.13 220.54 32.41 o 0 11 0 152.06 127.91 32.31 o -8 12 0 30.12 52.07 91.72 o -7 12 0 84.55 79.02 34.06 o -6 12 0 19.33 75.52 87.93 o -5 12 0 7.29 24.37 31.63 o -4 12 0 50.07 38.30 31.64 o -3 12 0 109.23 120.66 33.31 o -2 12 0 10.17 -40.86 89.90 o -1 12 0 17.34 -5.30 33.75 o -7 13 0 5.19 -19.98 93.07 o -6 13 0 13.13 41.32 95.80 o -5 13 0 91.28 129.28 90.83 o -4 13 0 78.07 79.78 87.65 o 3 -13 1 14.61 12.71 34.51 o 4 -13 1 113.87 123.99 35.43 o 5 -13 1 79.60 73.27 35.27 o 6 -13 1 0.90 1.06 34.96 o 7 -13 1 66.26 60.55 35.87 o 1 -12 1 203.40 203.09 35.59 o 2 -12 1 106.29 75.55 34.22 o 3 -12 1 1.63 -25.42 30.42 o 4 -12 1 25.69 29.51 80.82 o 5 -12 1 46.75 47.98 32.24 o 6 -12 1 6.09 7.11 31.63 o 7 -12 1 34.07 -4.24 92.78 o 8 -12 1 0.14 3.93 98.07 o -1 -11 1 14.29 21.64 34.20 o 0 -11 1 13.08 7.35 22.58 o 1 -11 1 109.05 103.86 30.58 o 2 -11 1 37.51 49.65 29.06 o 3 -11 1 4.24 -5.15 27.85 o 4 -11 1 269.11 296.94 30.91 o 5 -11 1 139.09 155.81 30.44 o 6 -11 1 27.31 37.84 29.51 o 7 -11 1 53.98 9.38 80.07 o 8 -11 1 126.52 145.50 33.61 o 9 -11 1 10.51 -2.88 34.66 o -2 -10 1 310.99 304.67 35.91 o -1 -10 1 35.46 26.03 31.78 o 0 -10 1 140.70 116.47 20.98 o 1 -10 1 54.84 20.28 27.25 o 2 -10 1 208.98 276.29 28.48 o 3 -10 1 50.59 58.43 25.73 o 4 -10 1 91.36 104.31 26.49 o 5 -10 1 9.36 30.42 71.13 o 6 -10 1 4.70 18.92 27.39 o 7 -10 1 24.35 29.66 27.70 o 8 -10 1 149.62 154.15 32.40 o 9 -10 1 1.05 5.75 85.96 o -3 -9 1 0.67 48.73 85.81 o -2 -9 1 27.00 39.35 29.66 o -1 -9 1 19.43 9.53 28.30 o 0 -9 1 4.48 1.35 23.98 o 1 -9 1 192.77 175.40 26.05 o 2 -9 1 159.86 212.18 26.05 o 3 -9 1 259.78 286.39 30.00 o 4 -9 1 535.40 578.84 43.55 o 5 -9 1 676.74 715.21 42.81 o 6 -9 1 112.22 120.37 25.89 o 7 -9 1 93.32 98.41 27.40 o 8 -9 1 0.94 1.66 28.30 o 9 -9 1 93.49 90.83 32.25 o 10 -9 1 0.42 9.84 34.05 o -4 -8 1 66.70 84.62 34.82 o -3 -8 1 93.16 104.01 30.13 o -2 -8 1 69.67 89.92 27.55 o -1 -8 1 1237.30 1195.42 57.37 o 0 -8 1 30.02 22.80 22.39 o 1 -8 1 446.01 445.50 33.37 o 2 -8 1 20.89 13.62 21.34 o 3 -8 1 494.67 592.10 38.24 o 4 -8 1 82.84 66.01 22.56 o 5 -8 1 0.90 -2.57 22.55 o 6 -8 1 4.30 -5.30 23.31 o 7 -8 1 67.66 63.43 24.98 o 8 -8 1 49.96 84.46 75.99 o 9 -8 1 185.38 220.05 32.56 o 10 -8 1 10.27 23.31 34.20 o -5 -7 1 4.74 -4.39 34.05 o -4 -7 1 31.08 28.91 30.57 o -3 -7 1 23.46 25.43 28.30 o -2 -7 1 37.76 114.28 68.26 o -1 -7 1 1388.74 1276.07 58.52 o 0 -7 1 106.10 120.26 15.10 o 1 -7 1 1214.77 1151.71 49.38 o 2 -7 1 78.12 59.50 23.32 o 3 -7 1 1806.12 1771.15 59.52 o 4 -7 1 72.43 87.51 19.83 o 5 -7 1 156.42 147.98 21.21 o 6 -7 1 1146.19 1124.33 56.47 o 7 -7 1 12.51 13.32 24.37 o 8 -7 1 4.08 -14.98 65.98 o 9 -7 1 0.87 12.71 79.30 o 10 -7 1 0.49 3.93 34.96 o -6 -6 1 11.88 -1.21 35.72 o -5 -6 1 354.67 362.94 38.95 o -4 -6 1 426.65 416.01 31.23 o -3 -6 1 1067.56 995.57 45.32 o -2 -6 1 73.92 58.74 22.41 o -1 -6 1 482.52 538.75 34.60 o 0 -6 1 3005.81 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o 0 -4 1 10.63 1.86 11.31 o 1 -4 1 291.68 249.55 24.74 o 2 -4 1 3289.66 3479.13 67.68 o 3 -4 1 436.65 413.84 32.36 o 4 -4 1 41.73 44.20 14.53 o 5 -4 1 349.65 350.21 29.88 o 6 -4 1 206.08 188.77 27.27 o 7 -4 1 335.29 325.43 31.53 o 8 -4 1 61.74 51.77 27.85 o 9 -4 1 116.20 152.01 33.16 o 10 -4 1 42.98 57.52 37.84 o -8 -3 1 1.43 0.91 37.38 o -7 -3 1 34.13 27.55 32.84 o -6 -3 1 27.71 54.94 78.40 o -5 -3 1 3.42 2.27 24.67 o -4 -3 1 684.55 719.80 43.15 o -3 -3 1 359.68 393.52 33.22 o -2 -3 1 338.44 306.86 24.28 o -1 -3 1 8680.71 8662.33 101.64 o 0 -3 1 3511.36 3601.61 88.47 o 1 -3 1 8434.91 8494.32 86.47 o 2 -3 1 1168.58 1187.40 41.43 o 3 -3 1 1275.73 1185.66 47.03 o 4 -3 1 1007.91 1018.14 44.99 o 5 -3 1 176.72 154.54 19.70 o 6 -3 1 4.78 8.02 21.49 o 7 -3 1 26.75 46.01 24.82 o 9 -3 1 126.17 119.16 34.07 o -8 -2 1 35.23 36.33 33.75 o -7 -2 1 624.77 580.18 40.36 o -6 -2 1 295.33 297.17 33.34 o -5 -2 1 1051.81 1131.92 53.57 o -4 -2 1 469.03 532.01 37.19 o -3 -2 1 2970.47 2842.64 74.78 o -2 -2 1 1012.60 958.37 44.65 o -1 -2 1 920.83 887.08 36.94 o 0 -2 1 1896.39 1997.36 26.58 o 1 -2 1 6.87 4.69 7.57 o 2 -2 1 213.87 170.29 24.13 o 3 -2 1 3819.38 3700.66 70.31 o 4 -2 1 3449.97 3645.88 82.76 o 5 -2 1 737.69 668.91 41.96 o 6 -2 1 873.56 941.63 56.10 o 7 -2 1 546.15 487.44 32.31 o 8 -2 1 69.09 63.88 31.34 o 9 -2 1 39.99 43.59 34.66 o -9 -1 1 35.92 22.70 37.38 o -8 -1 1 83.44 51.47 88.41 o -7 -1 1 141.15 154.00 28.77 o -6 -1 1 16.46 19.98 24.97 o -5 -1 1 497.52 467.16 38.85 o -4 -1 1 41.32 50.71 16.50 o -3 -1 1 2846.20 2936.05 67.69 o -2 -1 1 23.69 37.54 11.05 o -1 -1 1 33.40 47.25 14.99 o 0 -1 1 9618.84 10308.61 58.29 o 1 -1 1 1803.91 1718.20 31.91 o 2 -1 1 1186.85 1183.40 40.89 o 3 -1 1 494.18 454.45 32.69 o 4 -1 1 320.78 258.63 32.76 o 5 -1 1 19.13 31.94 19.83 o 6 -1 1 0.05 5.75 24.21 o 7 -1 1 5.75 19.22 27.24 o 8 -1 1 15.19 8.93 81.42 o 9 -1 1 8.62 -18.61 100.79 o -9 0 1 190.01 206.56 37.41 o -8 0 1 130.43 152.63 32.71 o -7 0 1 117.03 122.65 28.31 o -6 0 1 1223.55 1266.76 58.49 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