#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203086.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_2203086_Fobs loop_ _publ_author_name 'Bats, Jan W.' 'Rivas Nass, Andreas' 'Hashmi, A. Stephen K.' _publ_section_title ; Low-temperature phase of diaqua(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m85 _journal_page_last m87 _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 104.944 _cell_angle_beta 105.414 _cell_angle_gamma 116.683 _cell_length_a 11.9569 _cell_length_b 12.0716 _cell_length_c 12.1417 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.6672 _[local]_cod_data_source_file na6278Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 259.14 _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 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122.81 120.70 10.66 o 7 1 0 5161.04 5897.33 499.99 o 8 1 0 59.84 70.65 15.99 o 9 1 0 4267.77 4932.16 236.40 o 10 1 0 22.62 12.71 17.47 o 11 1 0 1310.82 1814.37 51.89 o 12 1 0 21.29 30.52 12.80 o 13 1 0 29.65 6.52 11.20 o -14 2 0 1130.59 1191.61 38.81 o -13 2 0 8.06 20.30 22.83 o -12 2 0 72.81 114.56 11.81 o -11 2 0 72.61 95.47 6.68 o -10 2 0 6037.20 6929.17 280.01 o -9 2 0 23.84 15.96 3.56 o -8 2 0 9955.78 11267.62 377.47 o -7 2 0 455.21 494.86 18.00 o -6 2 0 1112.44 1123.61 27.69 o -5 2 0 193.32 201.11 21.23 o -4 2 0 3085.36 2967.01 146.54 o -3 2 0 8.33 17.48 1.27 o -1 2 0 60.94 64.22 2.74 o 0 2 0 31875.37 19025.96 830.62 o 1 2 0 113.85 96.69 22.10 o 2 2 0 19121.07 11649.08 2810.04 o 3 2 0 61.56 58.88 5.88 o 4 2 0 20866.17 17293.73 1426.00 o 5 2 0 60.03 50.35 5.74 o 6 2 0 5192.08 5135.70 305.71 o 7 2 0 19.01 12.07 3.62 o 8 2 0 38.58 39.61 6.04 o 9 2 0 204.07 202.41 10.03 o 10 2 0 1896.00 1694.64 317.59 o 12 2 0 1363.76 1621.36 47.94 o -15 3 0 583.03 698.61 27.83 o -14 3 0 0.36 -2.95 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5.86 o -6 4 0 6788.81 6801.99 323.66 o -5 4 0 181.85 185.87 8.13 o -4 4 0 1118.69 1042.51 46.65 o -3 4 0 17.48 23.78 4.47 o -2 4 0 2453.47 2464.14 102.57 o -1 4 0 188.64 179.84 35.10 o 0 4 0 8354.20 6549.25 785.00 o 1 4 0 27.60 11.16 8.48 o 2 4 0 21273.96 15262.90 2121.54 o 3 4 0 4.99 2.68 2.96 o 4 4 0 4534.63 3081.02 456.86 o 5 4 0 6.50 7.43 3.04 o 6 4 0 336.10 270.56 16.80 o 7 4 0 55.64 54.66 5.57 o 8 4 0 1949.94 1589.73 103.80 o 9 4 0 23.28 12.18 8.12 o 10 4 0 1531.86 1579.59 46.10 o -15 5 0 2522.60 3117.53 85.39 o -14 5 0 47.55 49.75 12.80 o -13 5 0 1110.35 1486.98 159.32 o -12 5 0 34.19 41.41 13.17 o -11 5 0 1709.06 1836.79 36.25 o -10 5 0 6.56 7.92 3.06 o -9 5 0 17965.02 19713.10 413.33 o -8 5 0 145.80 161.68 14.70 o -7 5 0 18211.94 19152.87 697.40 o -6 5 0 53.97 59.00 1.81 o -5 5 0 232.13 257.40 7.14 o -4 5 0 110.54 129.35 4.09 o -3 5 0 6347.55 6020.74 204.40 o -2 5 0 224.72 182.58 13.88 o -1 5 0 12027.71 9064.51 1151.71 o 0 5 0 159.89 67.21 36.48 o 1 5 0 2073.70 1387.99 231.16 o 2 5 0 67.82 58.41 8.42 o 3 5 0 5169.93 4536.56 541.57 o 4 5 0 6.29 0.12 4.31 o 5 5 0 6702.70 5882.63 763.18 o 6 5 0 4.51 18.46 7.63 o 7 5 0 1487.79 1308.90 38.96 o 8 5 0 3.04 24.98 9.47 o 9 5 0 85.48 51.81 11.57 o 10 5 0 7.88 -8.74 9.84 o 11 5 0 557.39 626.18 26.59 o -16 6 0 87.78 132.41 19.94 o -15 6 0 11.24 27.81 14.40 o -14 6 0 1653.29 2047.31 41.06 o -13 6 0 98.68 93.74 7.76 o -12 6 0 5135.13 5596.29 117.80 o -11 6 0 1.70 21.41 7.38 o -10 6 0 2908.80 3152.52 132.81 o -9 6 0 106.30 94.63 3.78 o -8 6 0 11896.16 12003.99 468.50 o -7 6 0 33.11 46.89 2.49 o -6 6 0 20383.28 20362.88 507.52 o -5 6 0 75.94 78.21 4.26 o -4 6 0 5253.25 5523.56 231.39 o -3 6 0 251.44 223.12 7.42 o -2 6 0 1524.56 1270.90 58.25 o -1 6 0 94.26 79.88 3.02 o 0 6 0 13872.76 8820.79 1343.19 o 1 6 0 96.91 50.82 15.95 o 2 6 0 5065.91 3974.43 655.78 o 3 6 0 45.48 49.02 4.04 o 4 6 0 289.18 212.44 58.23 o 5 6 0 3.30 10.34 7.51 o 6 6 0 1821.08 1489.86 29.52 o 7 6 0 9.79 10.87 16.92 o 8 6 0 1872.84 1814.43 51.17 o -16 7 0 109.28 98.57 15.87 o -15 7 0 1315.53 1540.52 45.84 o -14 7 0 236.98 265.17 59.88 o -13 7 0 404.64 426.58 25.05 o -12 7 0 2.06 15.90 3.97 o -11 7 0 8875.05 9238.16 461.76 o -10 7 0 117.80 113.56 4.38 o -9 7 0 13022.45 13667.71 485.61 o -8 7 0 58.46 35.88 2.66 o -7 7 0 480.82 482.45 15.57 o -6 7 0 22.50 33.63 2.88 o -5 7 0 20133.50 20261.75 786.90 o -4 7 0 13.49 17.25 4.39 o -3 7 0 12770.01 11085.01 1163.45 o -2 7 0 436.69 334.03 42.96 o -1 7 0 370.77 206.11 62.36 o 0 7 0 37.61 26.64 6.19 o 1 7 0 5757.90 5147.49 502.43 o 2 7 0 30.14 34.50 6.36 o 3 7 0 5305.42 4722.40 704.82 o 4 7 0 36.35 19.74 11.41 o 5 7 0 1418.78 1279.71 399.84 o 6 7 0 14.94 28.92 9.11 o -16 8 0 1816.44 2084.98 60.66 o -15 8 0 143.76 179.56 15.63 o -14 8 0 3538.53 4104.48 289.84 o -13 8 0 124.36 138.98 10.09 o -12 8 0 1129.30 1144.00 52.34 o -11 8 0 29.06 31.19 4.02 o -10 8 0 4168.49 4264.98 144.48 o -9 8 0 27.94 30.56 4.22 o -8 8 0 25396.82 26638.40 676.07 o -7 8 0 38.97 30.44 2.75 o -6 8 0 9821.83 10464.89 260.00 o -5 8 0 246.17 229.16 7.27 o -4 8 0 2637.61 2609.26 130.92 o -3 8 0 10.59 13.99 3.61 o -2 8 0 9806.59 7318.63 3141.19 o -1 8 0 155.16 120.87 18.02 o 0 8 0 6861.28 5187.87 1932.15 o 1 8 0 66.11 58.21 11.08 o 2 8 0 62.54 63.46 6.05 o 3 8 0 43.83 54.68 11.14 o 4 8 0 2005.37 1888.02 465.58 o 5 8 0 3.87 6.03 7.88 o -16 9 0 205.09 251.32 19.08 o -15 9 0 508.80 555.39 23.27 o -14 9 0 19.32 4.71 6.38 o -13 9 0 3486.20 3837.29 275.05 o -12 9 0 92.63 81.47 7.31 o -11 9 0 2928.12 3045.05 90.92 o -10 9 0 26.98 24.10 9.36 o -9 9 0 72.41 104.24 7.66 o -8 9 0 39.54 33.36 2.75 o -7 9 0 14531.20 14673.94 348.97 o -6 9 0 75.32 77.11 6.54 o -5 9 0 18459.11 19716.91 1093.98 o -4 9 0 47.04 51.00 4.54 o -3 9 0 1755.87 912.35 749.10 o -2 9 0 15.34 2.48 6.71 o -1 9 0 2080.01 1913.06 445.61 o 0 9 0 176.05 137.13 49.72 o 1 9 0 4046.67 3815.53 989.12 o 2 9 0 163.08 144.37 68.24 o 3 9 0 990.08 904.72 386.36 o 4 9 0 38.85 70.29 17.04 o -17 10 0 26.77 86.01 20.67 o -16 10 0 1929.70 1707.92 49.32 o -15 10 0 163.90 164.05 14.15 o -14 10 0 283.57 317.45 16.99 o -13 10 0 4.96 12.15 5.73 o -12 10 0 1373.19 1343.30 63.35 o -11 10 0 32.98 36.56 4.04 o -10 10 0 6271.66 6584.42 344.09 o -9 10 0 17.56 22.68 3.98 o -8 10 0 3478.61 3875.79 200.63 o -7 10 0 169.54 161.13 4.78 o -6 10 0 3909.76 3830.92 188.45 o -5 10 0 10.80 9.34 3.80 o -4 10 0 8201.95 7499.35 1770.17 o -3 10 0 6.62 -3.69 4.68 o -2 10 0 5753.82 4446.02 1612.84 o -1 10 0 103.51 99.10 16.92 o 0 10 0 70.16 86.13 6.80 o 1 10 0 34.59 36.80 26.15 o 2 10 0 2004.46 2044.34 419.16 o 4 10 0 1597.47 2020.17 56.33 o -13 11 0 1363.24 1475.83 42.15 o -12 11 0 27.14 29.95 8.74 o -11 11 0 93.87 112.17 15.32 o -10 11 0 32.59 32.99 13.66 o -9 11 0 3193.19 3283.53 214.15 o -8 11 0 29.28 33.41 3.73 o -7 11 0 9079.54 9027.23 396.39 o -6 11 0 2.16 8.69 4.00 o -5 11 0 1279.42 768.56 474.94 o -4 11 0 90.02 55.05 15.32 o -3 11 0 683.25 681.89 107.34 o -2 11 0 45.08 44.08 13.91 o -1 11 0 3577.27 3241.41 823.00 o 0 11 0 163.13 190.17 29.54 o 1 11 0 1144.76 1142.81 410.63 o 2 11 0 5.35 -2.21 9.11 o 3 11 0 7.62 11.32 10.34 o 4 11 0 5.43 -10.21 10.34 o -13 12 0 19.80 33.35 10.21 o -12 12 0 3214.27 3116.64 283.27 o -11 12 0 26.47 27.10 11.20 o -10 12 0 1016.66 1024.28 153.65 o -9 12 0 78.50 65.75 8.12 o -8 12 0 1448.20 1259.11 120.02 o -7 12 0 3.47 4.97 5.97 o -6 12 0 5718.90 5148.70 976.29 o -5 12 0 36.48 36.53 9.35 o -4 12 0 2445.94 1848.07 754.59 o -3 12 0 47.20 30.82 19.26 o -2 12 0 53.46 65.75 38.89 o -1 12 0 1.90 8.24 9.47 o 0 12 0 1576.77 2071.07 57.57 o 1 12 0 14.97 32.61 10.58 o 2 12 0 1369.01 1507.15 44.49 o -12 13 0 33.04 39.72 18.64 o -11 13 0 1738.91 1681.08 108.88 o -9 13 0 3193.16 2711.94 543.55 o -8 13 0 125.49 106.91 6.56 o -7 13 0 251.52 174.91 77.85 o -6 13 0 92.05 63.23 24.98 o -5 13 0 1538.04 1521.03 328.75 o -4 13 0 28.16 19.56 6.95 o -3 13 0 3137.53 2752.28 463.13 o -2 13 0 10.53 16.49 9.72 o -1 13 0 1027.40 1060.32 33.02 o 0 13 0 3.88 7.38 10.71 o 1 13 0 48.46 81.83 12.18 o -11 14 0 37.08 25.72 7.51 o -10 14 0 476.45 424.76 16.25 o -9 14 0 22.62 8.67 5.43 o -8 14 0 3613.07 3003.83 690.05 o -7 14 0 175.09 103.04 32.43 o -6 14 0 1325.70 844.44 347.67 o -5 14 0 48.09 26.67 13.72 o -4 14 0 99.66 107.43 12.31 o -3 14 0 0.38 -2.21 8.12 o -2 14 0 1315.12 1383.12 40.91 o -1 14 0 17.41 -0.49 7.51 o -9 15 0 310.28 274.49 14.52 o -8 15 0 235.73 255.64 16.49 o -7 15 0 1690.83 1541.20 44.88 o -5 15 0 2560.31 2322.55 64.66 o -3 15 0 496.15 379.31 19.45 o -9 16 0 200.91 167.38 13.17 o -8 16 0 1449.06 1739.21 52.01 o -7 16 0 163.88 151.62 16.25 o -6 16 0 96.98 104.11 13.54 o -5 16 0 1.37 1.60 10.71 o -9 17 0 635.18 635.84 24.63 o -8 17 0 25.99 33.59 15.38 o 7 -17 1 400.99 411.65 21.05 o 8 -17 1 132.23 136.72 16.37 o 4 -16 1 92.60 53.65 13.17 o 5 -16 1 68.22 84.54 14.64 o 6 -16 1 793.29 615.53 24.14 o 7 -16 1 158.93 94.39 13.54 o 8 -16 1 1004.22 997.18 32.03 o 2 -15 1 27.28 19.44 10.95 o 3 -15 1 812.75 942.53 31.28 o 4 -15 1 18.49 26.82 10.58 o 5 -15 1 372.66 433.19 20.07 o 6 -15 1 209.68 252.80 16.49 o 7 -15 1 272.29 199.77 13.91 o 8 -15 1 429.93 374.37 16.50 o 0 -14 1 276.09 365.07 18.71 o 1 -14 1 28.79 24.36 12.06 o 2 -14 1 192.95 263.01 16.86 o 3 -14 1 61.62 55.25 11.81 o 4 -14 1 1127.07 888.35 285.30 o 5 -14 1 144.99 109.53 12.68 o 6 -14 1 1089.53 1035.79 216.17 o 7 -14 1 269.27 258.11 28.13 o 8 -14 1 302.05 313.29 18.89 o 9 -14 1 356.73 251.62 12.31 o 10 -14 1 1254.39 1075.09 31.67 o 11 -14 1 227.06 208.74 11.69 o 12 -14 1 2131.41 2112.37 214.20 o -2 -13 1 38.32 48.36 14.15 o -1 -13 1 403.51 505.95 21.67 o 0 -13 1 40.60 52.54 11.81 o 1 -13 1 486.02 604.51 22.90 o 3 -13 1 216.29 204.13 123.57 o 4 -13 1 87.98 57.92 16.61 o 5 -13 1 1497.87 1009.90 553.61 o 6 -13 1 241.24 166.75 66.90 o 7 -13 1 1204.42 1111.07 246.48 o 8 -13 1 187.18 160.96 50.15 o 9 -13 1 526.37 495.97 16.99 o 10 -13 1 265.13 239.64 39.14 o 11 -13 1 381.72 447.63 42.16 o 12 -13 1 463.84 434.90 13.48 o -4 -12 1 604.42 762.76 28.81 o -3 -12 1 49.15 17.84 11.44 o -2 -12 1 344.18 415.45 19.70 o -1 -12 1 67.47 75.19 11.57 o 0 -12 1 301.52 326.06 183.53 o 1 -12 1 68.71 56.82 6.78 o 2 -12 1 1741.21 1510.19 356.23 o 3 -12 1 94.71 63.30 41.41 o 4 -12 1 322.37 350.70 42.29 o 5 -12 1 147.84 154.84 27.81 o 6 -12 1 578.92 655.88 21.67 o 7 -12 1 261.43 209.98 14.03 o 8 -12 1 1510.99 1449.99 143.32 o 9 -12 1 174.16 207.87 10.77 o 10 -12 1 877.78 898.67 48.04 o 11 -12 1 121.37 117.62 19.44 o 12 -12 1 268.10 259.10 8.88 o 13 -12 1 308.95 295.82 10.16 o -4 -11 1 21.95 32.49 11.94 o -3 -11 1 466.90 633.66 23.88 o -2 -11 1 27.49 0.45 6.13 o -1 -11 1 731.74 807.39 106.53 o 0 -11 1 60.58 32.95 18.52 o 1 -11 1 138.78 155.00 19.75 o 2 -11 1 69.30 46.58 12.37 o 3 -11 1 3458.31 2546.50 1288.42 o 4 -11 1 133.83 119.02 69.72 o 5 -11 1 1550.23 1465.79 245.62 o 6 -11 1 282.93 274.11 15.33 o 7 -11 1 532.55 484.38 13.71 o 8 -11 1 274.62 267.35 12.13 o 9 -11 1 348.38 414.66 30.04 o 10 -11 1 421.00 440.36 18.41 o 11 -11 1 787.77 856.61 57.89 o 12 -11 1 109.70 98.23 6.38 o 13 -11 1 745.66 676.22 84.73 o -4 -10 1 319.55 342.08 16.99 o -3 -10 1 16.47 16.63 6.34 o -2 -10 1 187.16 220.18 120.31 o -1 -10 1 56.78 70.45 6.51 o 0 -10 1 2059.08 1827.09 495.97 o 1 -10 1 92.60 52.56 40.18 o 2 -10 1 875.90 836.48 89.52 o 3 -10 1 41.63 41.22 4.86 o 4 -10 1 2236.21 2155.36 467.81 o 5 -10 1 111.73 106.83 4.09 o 6 -10 1 3980.94 4212.52 169.68 o 7 -10 1 316.40 352.60 18.69 o 8 -10 1 1417.15 1570.49 78.37 o 9 -10 1 251.64 256.74 18.28 o 10 -10 1 343.56 371.05 23.51 o 11 -10 1 193.34 191.62 13.35 o 12 -10 1 581.89 664.79 15.13 o 13 -10 1 194.14 219.96 7.41 o 14 -10 1 1702.58 1933.74 54.62 o 15 -10 1 112.31 149.40 17.11 o 16 -10 1 458.72 507.70 24.01 o -5 -9 1 502.86 672.48 23.76 o -4 -9 1 9.97 5.16 6.21 o -3 -9 1 1498.62 1661.17 300.83 o -2 -9 1 101.77 77.78 38.09 o -1 -9 1 1734.84 1827.80 96.22 o 0 -9 1 37.60 41.57 4.79 o 1 -9 1 903.57 651.82 296.25 o 2 -9 1 193.22 147.33 75.82 o 3 -9 1 4091.20 3958.39 313.92 o 4 -9 1 403.40 414.74 15.50 o 5 -9 1 1515.48 1555.32 33.29 o 6 -9 1 520.82 507.83 29.92 o 7 -9 1 1365.78 1534.50 62.46 o 8 -9 1 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