#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205740.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_2205740_Fobs loop_ _publ_author_name 'Bieller, Susanne' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Hexakis(dimethyl sulfoxide)copper(II) bis(hydrogen sulfate) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m928 _journal_page_last m929 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.559 _cell_angle_beta 90.415 _cell_angle_gamma 90.238 _cell_length_a 8.2271 _cell_length_b 9.4663 _cell_length_c 9.5945 _exptl_crystal_F_000 379.00 _reflns_d_resolution_high 0.8227 _[local]_cod_data_source_file hg6171Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa427 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 73.72 _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 2 0 0 919.19 831.58 8.67 o 3 0 0 414.51 428.78 6.43 o 4 0 0 274.74 257.12 2.74 o 5 0 0 1786.44 1887.70 12.70 o 6 0 0 453.82 435.03 4.01 o 7 0 0 2607.14 2727.79 27.37 o 8 0 0 1.01 1.25 0.35 o 9 0 0 9.16 9.20 0.39 o 10 0 0 0.62 2.48 1.04 o -9 1 0 235.76 238.53 1.06 o -8 1 0 864.08 862.71 4.20 o -7 1 0 432.24 436.68 2.83 o -6 1 0 2743.43 2814.28 34.98 o -5 1 0 411.44 407.33 1.83 o -4 1 0 1571.82 1637.81 3.12 o -3 1 0 644.71 583.69 6.35 o 3 1 0 41.27 40.22 1.89 o 4 1 0 2747.88 2687.31 25.62 o 5 1 0 2523.17 2541.44 17.24 o 6 1 0 12.86 18.91 2.24 o 7 1 0 149.76 146.58 1.43 o 8 1 0 1.68 16.89 5.32 o 9 1 0 280.86 277.03 3.71 o -9 2 0 621.05 603.48 4.50 o -8 2 0 305.23 306.96 3.31 o -7 2 0 168.18 174.66 2.02 o -6 2 0 3.53 4.60 0.36 o -5 2 0 1095.13 1072.31 4.75 o -4 2 0 35.84 42.08 0.67 o -3 2 0 3280.16 3103.60 87.43 o -2 2 0 68.38 59.11 0.88 o -1 2 0 20.43 14.88 3.00 o 0 2 0 141.00 132.87 2.31 o 1 2 0 175.67 160.26 1.04 o 2 2 0 471.75 529.05 3.47 o 3 2 0 649.25 612.68 6.55 o 4 2 0 3804.42 3798.10 10.74 o 5 2 0 1877.04 1871.56 13.17 o 6 2 0 8.32 10.63 0.58 o 7 2 0 1094.93 1128.04 5.63 o 8 2 0 788.84 778.20 7.59 o 9 2 0 384.74 386.80 4.16 o -9 3 0 797.57 788.20 6.20 o -8 3 0 123.13 120.87 0.57 o -7 3 0 69.27 69.55 0.53 o -6 3 0 314.45 302.95 2.30 o -5 3 0 1158.22 1132.91 16.76 o -4 3 0 140.10 124.35 2.26 o -3 3 0 255.85 232.19 2.19 o -1 3 0 572.20 654.74 7.27 o 0 3 0 1220.29 1102.27 3.17 o 1 3 0 2758.11 2782.18 70.07 o 3 3 0 1472.36 1425.93 19.95 o 4 3 0 1414.33 1526.90 14.09 o 5 3 0 676.98 651.16 3.34 o 6 3 0 15.81 18.33 1.99 o 7 3 0 53.66 51.16 0.65 o 8 3 0 386.59 410.49 3.75 o 9 3 0 1302.71 1282.11 12.39 o -9 4 0 85.56 81.84 1.29 o -8 4 0 1788.26 1791.30 10.59 o -7 4 0 23.37 24.09 0.46 o -6 4 0 6.31 10.13 2.19 o -5 4 0 353.70 317.18 4.96 o -4 4 0 1761.96 1552.29 193.04 o -3 4 0 703.63 728.77 14.25 o -2 4 0 1695.15 1715.63 19.56 o 0 4 0 86.74 92.93 0.67 o 1 4 0 1396.99 1399.71 18.78 o 2 4 0 1160.03 1161.76 11.20 o 3 4 0 91.69 65.93 1.46 o 4 4 0 39.22 35.50 0.92 o 5 4 0 318.71 307.51 3.42 o 6 4 0 500.18 485.79 3.36 o 7 4 0 74.89 75.86 0.58 o 8 4 0 199.80 207.43 2.49 o 9 4 0 193.59 203.30 2.05 o -8 5 0 46.50 55.15 2.75 o -7 5 0 613.97 587.82 4.14 o -6 5 0 320.12 321.12 2.30 o -5 5 0 617.84 623.02 4.75 o -4 5 0 2626.05 2508.81 202.49 o -3 5 0 1236.02 1183.88 12.53 o -2 5 0 363.19 351.73 8.36 o -1 5 0 2.80 15.88 2.92 o 0 5 0 445.50 437.83 5.74 o 1 5 0 634.16 701.70 10.27 o 2 5 0 720.23 681.46 9.83 o 3 5 0 1441.83 1361.26 13.58 o 4 5 0 58.35 45.35 0.76 o 5 5 0 199.34 179.67 2.70 o 6 5 0 302.01 301.39 3.84 o 7 5 0 4.57 7.77 0.38 o 8 5 0 2.35 3.75 0.39 o -8 6 0 2.47 5.58 0.39 o -7 6 0 218.03 221.58 1.25 o -6 6 0 967.66 959.36 11.04 o -5 6 0 51.78 48.63 0.59 o -4 6 0 2946.22 3111.12 49.42 o -3 6 0 346.31 362.05 2.18 o -2 6 0 108.08 111.59 0.84 o -1 6 0 727.23 765.93 6.87 o 0 6 0 1001.79 934.37 23.45 o 1 6 0 2327.28 2191.76 6.94 o 2 6 0 421.44 422.01 5.97 o 3 6 0 666.10 686.84 11.96 o 4 6 0 21.49 22.44 1.30 o 5 6 0 6.20 6.34 0.93 o 6 6 0 17.45 14.67 0.39 o 7 6 0 1706.50 1669.04 19.92 o 8 6 0 0.89 2.88 0.42 o -7 7 0 841.81 837.61 8.37 o -6 7 0 1562.86 1557.40 20.17 o -5 7 0 12.13 34.62 9.63 o -4 7 0 0.57 2.46 0.63 o -3 7 0 47.14 61.75 1.66 o -2 7 0 137.43 167.65 1.45 o -1 7 0 977.12 1015.98 17.17 o 0 7 0 417.79 410.21 8.11 o 2 7 0 230.37 213.84 3.50 o 3 7 0 92.01 96.23 6.96 o 4 7 0 33.73 32.81 1.23 o 5 7 0 4.68 8.04 0.77 o 6 7 0 854.45 848.77 7.35 o 7 7 0 264.14 265.43 3.34 o -7 8 0 596.47 582.85 7.44 o -6 8 0 126.77 124.73 2.67 o -5 8 0 8.69 10.11 0.47 o -4 8 0 898.80 917.08 3.19 o -3 8 0 1230.57 1246.51 24.49 o -2 8 0 851.30 867.73 27.16 o -1 8 0 107.81 100.16 2.06 o 0 8 0 718.30 734.81 19.54 o 1 8 0 13.39 18.15 1.65 o 2 8 0 109.13 102.35 1.37 o 3 8 0 1412.34 1397.15 2.99 o 4 8 0 667.15 647.04 1.68 o 5 8 0 899.25 875.78 7.06 o 6 8 0 247.27 242.91 3.54 o 7 8 0 45.85 43.64 0.55 o -6 9 0 71.82 66.94 1.26 o -5 9 0 11.42 12.62 1.06 o -4 9 0 305.92 316.17 5.03 o -3 9 0 72.68 71.84 1.22 o -2 9 0 2157.54 2172.32 23.12 o -1 9 0 11.08 14.33 0.97 o 0 9 0 193.78 191.09 4.79 o 1 9 0 42.70 42.08 0.90 o 2 9 0 126.59 127.25 2.30 o 3 9 0 142.79 145.84 0.90 o 4 9 0 202.93 204.68 2.60 o 5 9 0 1085.96 1042.36 9.63 o 6 9 0 63.10 59.97 1.70 o -4 10 0 186.61 179.66 2.22 o -3 10 0 181.60 182.39 3.09 o -2 10 0 4.47 6.44 0.47 o -1 10 0 197.63 201.20 2.85 o 0 10 0 181.31 175.07 2.02 o 1 10 0 55.39 59.95 0.62 o 2 10 0 817.09 821.55 10.19 o 3 10 0 166.05 159.16 0.94 o 4 10 0 87.38 86.63 1.36 o -2 11 0 0.94 4.67 2.03 o -1 11 0 16.45 20.69 1.92 o 0 11 0 195.97 198.71 1.76 o 1 11 0 70.18 75.31 1.11 o 2 11 0 72.91 72.43 1.41 o -2 -11 1 14.97 16.76 0.61 o -1 -11 1 2.48 3.04 0.49 o 0 -11 1 37.21 38.35 0.56 o 1 -11 1 1597.85 1587.87 17.61 o 2 -11 1 529.59 521.12 4.86 o -4 -10 1 17.30 18.15 0.91 o -3 -10 1 347.39 331.73 5.25 o -2 -10 1 387.02 385.53 7.60 o -1 -10 1 99.61 109.45 1.64 o 0 -10 1 142.11 151.34 1.74 o 1 -10 1 107.54 98.75 1.63 o 2 -10 1 371.80 371.41 4.53 o 3 -10 1 117.82 122.42 1.37 o 4 -10 1 123.08 117.26 1.70 o -6 -9 1 103.78 99.63 0.75 o -5 -9 1 20.08 21.21 0.49 o -4 -9 1 160.59 161.40 2.24 o -3 -9 1 0.85 3.54 1.17 o -2 -9 1 163.55 172.67 5.55 o -1 -9 1 1170.76 1148.34 15.91 o 0 -9 1 10.97 10.26 0.43 o 1 -9 1 136.44 128.64 1.59 o 2 -9 1 186.66 185.00 3.16 o 3 -9 1 313.21 311.52 3.00 o 4 -9 1 137.35 138.12 1.61 o 5 -9 1 734.44 749.91 6.83 o 6 -9 1 1172.63 1156.92 6.72 o -7 -8 1 190.42 198.27 2.31 o -6 -8 1 2.25 4.01 0.55 o -5 -8 1 533.58 538.76 11.13 o -4 -8 1 218.56 228.36 3.12 o -3 -8 1 97.04 92.56 1.63 o -2 -8 1 5.64 4.84 0.53 o -1 -8 1 1753.99 1788.76 21.79 o 0 -8 1 722.16 698.03 10.94 o 1 -8 1 0.67 6.85 2.52 o 2 -8 1 1470.56 1463.38 5.57 o 3 -8 1 517.57 554.71 2.86 o 4 -8 1 601.30 622.42 1.44 o 5 -8 1 0.66 1.65 0.49 o 6 -8 1 240.52 242.02 4.66 o 7 -8 1 88.77 94.62 1.41 o -7 -7 1 1290.09 1280.48 13.65 o -6 -7 1 237.27 244.21 4.77 o -5 -7 1 40.71 44.73 0.81 o -4 -7 1 585.06 573.37 8.65 o -3 -7 1 13.78 16.95 1.56 o -2 -7 1 464.76 481.38 3.05 o -1 -7 1 274.00 264.32 4.17 o 0 -7 1 3198.87 3364.30 9.77 o 1 -7 1 13.03 15.32 1.08 o 2 -7 1 101.23 90.47 2.35 o 3 -7 1 609.43 597.51 2.65 o 4 -7 1 21.51 18.78 0.57 o 5 -7 1 126.26 128.82 1.02 o 6 -7 1 22.36 21.82 1.18 o 7 -7 1 797.96 780.29 9.57 o -8 -6 1 760.07 708.68 12.36 o -7 -6 1 8.15 9.20 0.47 o -6 -6 1 592.75 581.19 7.66 o -5 -6 1 96.08 106.73 11.47 o -4 -6 1 10.75 11.20 0.45 o -3 -6 1 2253.75 2206.44 22.49 o -2 -6 1 365.92 376.51 5.60 o -1 -6 1 1639.92 1586.80 19.10 o 0 -6 1 52.62 52.37 2.72 o 1 -6 1 168.05 158.93 1.69 o 2 -6 1 964.35 933.29 3.27 o 3 -6 1 776.96 811.19 5.61 o 4 -6 1 3144.57 3101.13 14.25 o 5 -6 1 705.60 667.32 5.08 o 6 -6 1 57.86 60.73 0.98 o 7 -6 1 214.75 210.16 2.70 o 8 -6 1 530.19 507.04 3.69 o -8 -5 1 52.11 47.60 0.69 o -7 -5 1 61.48 60.17 0.49 o -6 -5 1 105.59 106.80 1.00 o -5 -5 1 554.21 550.31 6.08 o -4 -5 1 578.61 572.55 3.96 o -3 -5 1 2441.09 2440.30 29.83 o -2 -5 1 1484.49 1384.54 20.10 o -1 -5 1 71.18 77.12 2.10 o 0 -5 1 112.65 116.63 2.86 o 1 -5 1 963.44 1001.60 10.52 o 3 -5 1 828.44 734.49 7.28 o 5 -5 1 128.06 133.85 0.87 o 6 -5 1 0.83 6.13 1.82 o 7 -5 1 45.18 45.62 1.29 o 8 -5 1 700.44 671.92 3.27 o -9 -4 1 138.46 139.43 0.80 o -8 -4 1 22.23 23.94 1.84 o -7 -4 1 956.14 942.04 12.29 o -6 -4 1 1103.29 1101.35 14.43 o -5 -4 1 3977.11 4077.59 10.67 o -4 -4 1 1354.10 1357.01 12.94 o -3 -4 1 168.72 160.65 3.36 o -2 -4 1 323.03 307.55 3.56 o -1 -4 1 15.37 14.22 0.43 o 1 -4 1 796.43 686.46 6.01 o 3 -4 1 1086.93 1069.44 14.68 o 4 -4 1 184.63 179.93 1.45 o 5 -4 1 370.72 352.02 1.91 o 6 -4 1 1060.55 1036.25 13.40 o 7 -4 1 330.82 319.02 3.77 o 8 -4 1 843.00 855.14 2.62 o 9 -4 1 765.80 730.47 6.55 o -9 -3 1 9.91 10.22 0.39 o -8 -3 1 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o -4 1 1 3.04 3.88 0.41 o -3 1 1 2645.49 2666.03 30.43 o -1 1 1 205.11 208.63 1.45 o 1 1 1 360.31 361.73 4.61 o 2 1 1 23.10 15.71 0.93 o 3 1 1 610.42 621.54 3.88 o 4 1 1 726.86 667.80 4.60 o 5 1 1 2218.35 2263.69 26.06 o 6 1 1 127.93 136.26 1.21 o 7 1 1 99.51 108.70 1.38 o 8 1 1 45.63 48.70 0.83 o 9 1 1 132.71 137.48 1.05 o -9 2 1 1550.90 1528.40 13.34 o -8 2 1 1047.18 1045.88 3.67 o -7 2 1 942.19 931.46 7.64 o -6 2 1 34.16 41.64 1.67 o -5 2 1 9.77 15.45 2.42 o -4 2 1 1983.69 1938.82 35.79 o -3 2 1 3254.69 3152.55 76.61 o -2 2 1 1608.75 1356.91 11.29 o -1 2 1 112.95 113.01 0.98 o 2 2 1 54.34 49.22 0.73 o 3 2 1 275.63 209.39 1.73 o 4 2 1 731.53 766.13 6.69 o 5 2 1 1004.96 898.52 7.40 o 6 2 1 494.03 480.06 4.22 o 7 2 1 205.96 201.66 2.06 o 8 2 1 115.41 122.94 1.17 o 9 2 1 400.71 401.92 2.80 o -9 3 1 32.85 30.42 0.73 o -8 3 1 1.24 6.48 1.66 o -7 3 1 21.65 21.25 0.59 o -6 3 1 312.79 282.17 1.75 o -4 3 1 2612.89 2591.53 24.06 o -3 3 1 7.80 9.95 0.47 o -2 3 1 241.51 254.90 4.76 o -1 3 1 33.81 44.39 1.66 o 0 3 1 1486.91 1511.16 5.95 o 1 3 1 2007.23 2010.48 6.73 o 2 3 1 5434.17 4874.38 14.56 o 3 3 1 581.50 565.08 7.62 o 4 3 1 112.41 124.38 1.34 o 5 3 1 369.81 378.31 5.44 o 6 3 1 568.91 565.49 3.13 o 7 3 1 216.88 206.70 1.79 o 8 3 1 1391.86 1405.24 4.42 o 9 3 1 837.47 825.89 6.51 o -9 4 1 9.80 10.42 0.82 o -8 4 1 222.15 226.13 0.75 o -7 4 1 717.55 708.44 6.36 o -6 4 1 555.26 551.78 7.19 o -5 4 1 160.45 151.34 3.27 o -4 4 1 2093.18 2044.36 11.75 o -3 4 1 17.27 10.36 1.29 o -2 4 1 797.22 908.38 5.85 o -1 4 1 166.84 144.78 1.01 o 1 4 1 1447.21 1476.52 22.21 o 2 4 1 2719.43 2621.47 7.99 o 3 4 1 164.71 211.26 1.86 o 4 4 1 484.13 533.21 3.71 o 5 4 1 84.80 92.43 1.93 o 6 4 1 1300.36 1265.95 17.38 o 7 4 1 1841.54 1864.66 10.90 o 8 4 1 82.11 81.28 0.70 o 9 4 1 221.20 218.36 2.06 o -8 5 1 796.00 770.28 5.69 o -7 5 1 234.40 234.68 2.23 o -6 5 1 357.04 349.26 5.04 o -5 5 1 114.38 115.00 2.33 o -4 5 1 605.57 617.97 5.90 o -3 5 1 197.66 211.23 0.91 o -2 5 1 0.93 3.30 0.59 o -1 5 1 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