#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015660.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_2015660_Fobs loop_ _publ_author_name 'Pevec, Andrej' 'Dem\catena-Poly[[[tetrakis(\m-acetato-\k^2^O:O')dirhodium(II)]-\m-[1,3-bis(dimethylamino)propan-2-ol-\k^2^N:N']] tetrahydrofuran hemisolvate] ; _journal_coeditor_code SK3054 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m545 _journal_page_last m547 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.333 _cell_angle_gamma 90.000 _cell_length_a 8.4443 _cell_length_b 18.0873 _cell_length_c 15.9154 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file sk3054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k1058 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 438.03 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 37608.47 38149.36 1917.05 o 3 0 0 11737.43 11425.64 284.36 o 4 0 0 4621.21 4859.73 105.44 o 5 0 0 29057.99 29458.72 600.68 o 6 0 0 148.60 105.44 44.73 o 7 0 0 10645.82 10888.86 319.51 o 8 0 0 4925.15 4968.36 172.53 o 9 0 0 3899.13 3891.62 201.29 o 10 0 0 5650.70 6259.18 476.07 o 2 1 0 13975.86 13617.47 651.80 o 3 1 0 3777.35 3880.01 72.78 o 4 1 0 33549.22 34117.54 524.65 o 5 1 0 227.88 178.43 21.37 o 6 1 0 7977.46 7928.70 127.51 o 7 1 0 2430.43 2235.10 56.48 o 8 1 0 4195.17 4432.69 104.33 o 9 1 0 7414.32 7862.74 229.62 o 10 1 0 197.18 185.11 135.70 o 1 2 0 2027.27 2025.69 86.27 o 2 2 0 6763.05 6991.82 128.03 o 3 2 0 3630.78 3204.43 61.85 o 4 2 0 1799.44 1882.12 67.10 o 5 2 0 6369.51 6510.73 98.26 o 6 2 0 1218.62 1301.07 39.49 o 7 2 0 2249.29 2177.24 115.02 o 8 2 0 3700.14 3560.75 191.71 o 9 2 0 144.89 76.83 47.28 o 10 2 0 2310.41 2016.35 164.27 o 1 3 0 1048.08 1132.12 71.89 o 2 3 0 2863.91 2825.62 73.49 o 3 3 0 106.85 -19.10 19.10 o 4 3 0 3143.91 3016.84 62.10 o 5 3 0 2905.97 2870.48 56.79 o 6 3 0 5.39 49.52 22.59 o 7 3 0 1192.46 1196.97 42.98 o 8 3 0 476.66 551.71 38.41 o 9 3 0 2338.50 2180.28 102.87 o 10 3 0 1335.38 1454.00 196.50 o 0 4 0 5220.92 5259.09 188.64 o 1 4 0 3485.92 3991.73 92.12 o 2 4 0 506.63 505.48 22.26 o 3 4 0 436.67 366.82 38.34 o 4 4 0 1999.70 2207.21 50.78 o 5 4 0 389.52 358.71 35.15 o 6 4 0 1238.53 1235.00 37.23 o 7 4 0 380.17 411.95 32.24 o 8 4 0 1590.63 1497.64 52.77 o 9 4 0 2657.54 2795.72 111.82 o 10 4 0 306.39 449.54 117.62 o 1 5 0 651.01 574.77 31.95 o 2 5 0 223.18 115.27 20.67 o 3 5 0 235.70 162.05 21.27 o 4 5 0 3242.22 3253.97 70.29 o 5 5 0 2093.23 2113.67 47.28 o 6 5 0 415.15 435.08 32.99 o 7 5 0 1647.51 1603.78 52.20 o 8 5 0 259.43 300.39 81.47 o 9 5 0 1435.93 1509.45 258.80 o 10 5 0 805.31 859.53 150.11 o 0 6 0 19800.80 21450.76 1412.23 o 1 6 0 1888.73 1925.12 49.65 o 2 6 0 4628.32 4411.02 75.46 o 3 6 0 7264.40 7524.99 135.87 o 4 6 0 288.17 258.85 33.55 o 5 6 0 8333.87 8685.36 165.89 o 6 6 0 489.80 487.48 63.90 o 7 6 0 636.13 560.63 63.90 o 8 6 0 2954.13 2702.89 158.16 o 9 6 0 94.30 -4.62 116.62 o 10 6 0 1802.37 1840.65 165.36 o 1 7 0 98984.38 96122.79 2418.08 o 2 7 0 9496.84 10253.87 196.52 o 3 7 0 4864.43 4586.43 86.89 o 4 7 0 23295.52 23968.53 400.25 o 5 7 0 1.40 -3.99 33.55 o 6 7 0 8985.21 9778.36 317.91 o 7 7 0 334.83 295.04 129.40 o 8 7 0 4264.81 4556.11 130.00 o 9 7 0 5139.56 5036.53 183.29 o 10 7 0 195.53 317.48 186.91 o 0 8 0 124267.91 126302.11 4402.42 o 1 8 0 10366.80 10642.32 235.78 o 2 8 0 23741.29 23522.79 527.17 o 3 8 0 17639.83 17273.94 284.03 o 4 8 0 6308.22 6659.17 118.70 o 5 8 0 37543.05 38227.52 734.82 o 6 8 0 109.06 152.42 68.69 o 7 8 0 3763.42 4224.17 669.37 o 8 8 0 2987.36 3075.12 177.33 o 9 8 0 1898.46 2054.29 198.10 o 10 8 0 3130.89 3000.74 203.32 o 1 9 0 38609.66 38305.71 1151.83 o 2 9 0 4310.83 4210.51 132.60 o 3 9 0 7136.24 6680.60 115.15 o 4 9 0 22211.09 22537.30 364.36 o 5 9 0 878.75 861.81 84.67 o 6 9 0 11146.11 11810.52 268.39 o 7 9 0 1202.42 1361.11 73.49 o 8 9 0 2097.30 2283.07 112.04 o 9 9 0 3546.82 3493.02 170.88 o 10 9 0 107.61 169.55 86.96 o 0 10 0 8296.32 8062.05 333.58 o 1 10 0 507.70 461.43 33.29 o 2 10 0 928.95 788.32 33.66 o 3 10 0 538.69 602.28 36.15 o 4 10 0 1027.74 1133.47 37.62 o 5 10 0 6019.09 6113.38 121.26 o 6 10 0 892.37 859.47 45.46 o 7 10 0 71.89 54.96 31.95 o 8 10 0 2097.11 2071.04 143.78 o 9 10 0 22.72 -2.57 84.67 o 1 11 0 431.39 361.29 33.67 o 2 11 0 0.96 1.30 35.15 o 3 11 0 2.30 -30.35 30.35 o 4 11 0 330.24 386.00 43.13 o 5 11 0 672.38 693.30 41.54 o 6 11 0 17.77 56.11 49.52 o 7 11 0 361.82 330.77 38.21 o 8 11 0 46.81 284.24 71.52 o 9 11 0 1169.11 1172.76 236.44 o 0 12 0 13.33 -46.33 56.48 o 1 12 0 22.98 18.37 26.00 o 2 12 0 21.37 94.40 24.55 o 3 12 0 54.76 70.88 28.96 o 4 12 0 1981.10 1931.04 53.06 o 5 12 0 100.98 151.46 65.50 o 6 12 0 1030.48 985.57 67.10 o 7 12 0 132.16 41.68 111.83 o 8 12 0 540.14 458.77 132.60 o 9 12 0 1103.71 1142.40 104.82 o 1 13 0 429.33 345.00 137.39 o 2 13 0 1000.18 979.69 42.98 o 3 13 0 172.54 179.42 29.94 o 4 13 0 1044.63 955.69 46.01 o 5 13 0 679.98 633.25 42.22 o 6 13 0 98.19 133.26 70.29 o 7 13 0 550.12 565.89 52.00 o 8 13 0 131.60 64.91 61.74 o 9 13 0 702.13 479.25 94.57 o 0 14 0 6161.29 5869.38 335.48 o 1 14 0 556.90 495.93 33.99 o 2 14 0 656.21 674.17 36.01 o 3 14 0 3681.98 3787.61 97.79 o 4 14 0 0.91 8.07 45.13 o 5 14 0 2433.97 2403.68 84.16 o 6 14 0 259.86 236.32 68.69 o 7 14 0 825.60 922.99 73.38 o 8 14 0 1150.61 1303.50 254.01 o 1 15 0 6710.29 6984.70 340.28 o 2 15 0 2371.14 2248.83 77.36 o 3 15 0 2432.97 2693.17 79.04 o 4 15 0 13286.93 14249.25 634.23 o 5 15 0 216.31 187.34 126.21 o 6 15 0 4744.85 5417.06 215.79 o 7 15 0 276.37 423.59 106.19 o 8 15 0 879.07 1111.79 263.59 o 0 16 0 13054.25 13601.49 869.06 o 1 16 0 395.03 437.37 151.77 o 2 16 0 5380.17 5546.80 185.32 o 3 16 0 6993.16 7122.07 204.18 o 4 16 0 3072.84 3119.01 93.61 o 5 16 0 12813.29 14247.10 481.87 o 6 16 0 15.29 -85.60 85.60 o 7 16 0 2570.45 2873.07 194.20 o 8 16 0 575.45 680.66 230.05 o 1 17 0 3755.54 3536.96 146.97 o 2 17 0 958.36 1211.11 124.61 o 3 17 0 3077.47 3101.99 230.05 o 4 17 0 7612.68 7694.54 259.82 o 5 17 0 78.58 -36.33 70.84 o 6 17 0 2197.49 2551.90 458.50 o 7 17 0 326.02 276.86 136.67 o 0 18 0 1780.72 1776.47 166.14 o 1 18 0 328.41 336.16 99.05 o 2 18 0 40.99 -6.39 83.07 o 3 18 0 419.44 461.28 68.59 o 4 18 0 295.93 215.23 247.62 o 5 18 0 1518.14 1498.44 136.38 o 6 18 0 204.45 54.57 329.09 o 7 18 0 151.53 323.83 126.21 o 1 19 0 133.82 -21.00 92.66 o 2 19 0 20.45 -27.08 66.73 o 3 19 0 62.50 98.19 81.29 o 4 19 0 213.82 243.03 210.88 o 5 19 0 267.59 254.45 194.90 o 6 19 0 28.46 27.73 146.97 o 0 20 0 1.26 -105.44 137.39 o 1 20 0 15.12 30.73 116.62 o 2 20 0 60.92 -19.17 70.29 o 3 20 0 7.90 -37.72 231.64 o 4 20 0 163.35 191.71 217.27 o 5 20 0 3.36 100.08 146.80 o 1 21 0 12.43 25.81 206.08 o 2 21 0 118.86 69.62 81.47 o 3 21 0 18.07 -102.59 252.41 o 4 21 0 151.88 267.37 308.33 o 0 22 0 363.85 520.82 138.29 o 1 22 0 133.53 31.28 94.89 o 2 22 0 248.99 264.69 126.26 o 3 22 0 663.83 850.10 158.16 o 1 23 0 1375.61 1524.88 252.41 o 2 23 0 329.96 769.34 196.50 o -10 1 1 1037.65 951.69 147.32 o -9 1 1 8.29 -6.39 42.22 o -8 1 1 1655.47 1595.42 55.32 o -7 1 1 2373.86 2300.82 55.94 o -6 1 1 232.84 225.38 27.16 o -5 1 1 6935.69 6867.17 113.57 o -4 1 1 543.84 441.50 22.59 o -3 1 1 6134.79 5267.37 84.70 o -2 1 1 7841.10 7523.97 194.21 o 2 1 1 6710.63 8147.48 348.26 o 3 1 1 1621.69 1295.08 30.44 o 4 1 1 9309.61 9378.40 147.66 o 5 1 1 438.41 461.90 30.35 o 6 1 1 565.20 486.18 27.11 o 7 1 1 16.74 49.14 25.56 o 8 1 1 1365.25 1294.43 83.07 o 9 1 1 520.74 524.14 57.58 o 10 1 1 327.91 314.87 135.85 o -10 2 1 14.11 89.59 279.57 o -9 2 1 4248.35 3992.41 135.56 o -8 2 1 912.21 755.48 99.05 o -7 2 1 3580.64 3598.39 80.96 o -6 2 1 4286.18 4338.32 75.66 o -5 2 1 3919.81 3658.59 68.66 o -4 2 1 13289.86 12906.91 193.78 o -3 2 1 0.31 -20.67 20.67 o -2 2 1 52.77 290.07 31.32 o -1 2 1 2921.61 3058.70 234.84 o 1 2 1 4297.87 4427.62 128.94 o 2 2 1 9245.18 9242.23 169.38 o 3 2 1 16099.29 15398.30 260.06 o 4 2 1 1263.48 1340.17 31.39 o 5 2 1 4947.51 4712.13 75.66 o 6 2 1 25.49 94.56 23.64 o 7 2 1 2154.12 2074.20 64.12 o 8 2 1 425.68 457.46 31.63 o 9 2 1 1991.17 1912.58 85.91 o 10 2 1 1408.37 1033.91 136.84 o -10 3 1 962.98 1203.18 175.54 o -9 3 1 155.38 256.24 41.97 o -8 3 1 1841.15 1708.33 57.31 o -7 3 1 288.58 298.38 29.37 o -6 3 1 841.40 910.09 62.30 o -5 3 1 3385.61 3440.75 59.84 o -4 3 1 457.33 511.21 27.64 o -3 3 1 370.96 337.18 52.72 o -2 3 1 771.83 702.83 28.34 o -1 3 1 278.70 310.15 19.17 o 0 3 1 1150.92 1370.42 87.86 o 1 3 1 6634.48 6187.94 152.83 o 2 3 1 11205.89 11108.57 212.58 o 3 3 1 312.80 169.02 19.10 o 4 3 1 9396.70 9290.33 146.02 o 5 3 1 222.99 252.23 57.51 o 6 3 1 1469.26 1528.04 41.39 o 7 3 1 557.76 536.14 32.70 o 8 3 1 613.00 538.38 33.89 o 9 3 1 1047.24 1116.01 76.42 o 10 3 1 377.87 109.12 284.36 o -10 4 1 73.59 -166.72 226.85 o -9 4 1 0.31 36.19 48.53 o -8 4 1 17.60 59.29 29.94 o -7 4 1 284.25 250.35 34.28 o -6 4 1 203.06 111.07 44.73 o -5 4 1 326.79 285.93 28.17 o -4 4 1 145.37 78.81 23.64 o -3 4 1 955.80 866.48 43.13 o -2 4 1 2074.44 1973.89 46.01 o -1 4 1 694.24 967.22 31.39 o 0 4 1 22175.21 22268.61 749.25 o 1 4 1 52.98 374.53 135.79 o 2 4 1 5.10 46.60 62.30 o 3 4 1 2489.59 2428.41 127.80 o 4 4 1 60.93 89.96 49.52 o 5 4 1 3987.77 3952.97 95.85 o 6 4 1 320.25 311.83 49.52 o 7 4 1 104.44 74.36 67.10 o 8 4 1 5.43 -55.04 55.04 o 9 4 1 19.96 -24.92 55.79 o 10 4 1 6.20 73.49 134.19 o -10 5 1 1443.20 1591.55 198.10 o -9 5 1 4.72 40.76 167.74 o -8 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6 1 2061.50 1928.19 51.12 o 5 6 1 15204.36 14958.63 385.01 o 6 6 1 29.45 97.36 68.69 o 7 6 1 1923.13 1841.51 146.97 o 8 6 1 2106.40 2010.88 79.88 o 9 6 1 659.61 620.62 62.78 o 10 6 1 1313.53 1410.96 155.07 o -10 7 1 982.50 1043.88 262.00 o -9 7 1 82.46 105.91 154.96 o -8 7 1 1661.69 1752.08 97.45 o -7 7 1 127.58 39.99 89.46 o -6 7 1 2547.05 2776.71 121.41 o -5 7 1 4046.60 4476.90 92.20 o -4 7 1 667.51 572.08 31.32 o -3 7 1 6397.77 6216.23 118.03 o -2 7 1 3215.78 3152.46 62.78 o -1 7 1 15868.87 16672.40 342.01 o 0 7 1 12961.19 13236.36 358.08 o 1 7 1 12908.24 13754.77 342.20 o 2 7 1 2912.34 3216.73 87.33 o 3 7 1 2827.76 2910.05 63.90 o 4 7 1 4633.80 4757.47 138.99 o 5 7 1 286.23 289.25 31.90 o 6 7 1 2378.48 2744.29 605.47 o 7 7 1 57.88 47.60 162.95 o 8 7 1 1221.64 1173.53 53.68 o 9 7 1 785.94 684.58 91.06 o 10 7 1 31.72 195.54 106.34 o -10 8 1 39.98 -24.67 93.35 o -9 8 1 8.83 -1.17 62.41 o -8 8 1 250.49 156.56 57.51 o -7 8 1 226.66 147.57 70.29 o -6 8 1 681.25 712.18 91.06 o -5 8 1 386.22 535.51 54.32 o -4 8 1 93.98 178.73 33.55 o -3 8 1 1007.20 980.74 30.67 o -2 8 1 655.13 739.22 33.66 o -1 8 1 2257.87 2419.76 52.96 o 0 8 1 565.72 508.37 67.10 o 1 8 1 453.06 450.69 33.55 o 2 8 1 27.78 44.96 31.39 o 3 8 1 215.76 273.34 28.76 o 4 8 1 642.52 716.95 73.49 o 5 8 1 334.48 351.32 36.52 o 6 8 1 71.28 47.93 39.38 o 7 8 1 12.22 -36.03 36.03 o 8 8 1 159.55 160.85 87.86 o 9 8 1 41.47 31.79 71.89 o 10 8 1 13.07 278.66 134.39 o -10 9 1 898.47 915.20 104.40 o -9 9 1 380.10 448.67 76.68 o -8 9 1 693.50 813.88 75.80 o -7 9 1 2796.15 2665.93 89.02 o -6 9 1 158.57 117.47 62.30 o -5 9 1 4861.96 4779.81 102.84 o -4 9 1 288.21 288.63 39.94 o -3 9 1 970.38 858.78 54.32 o -2 9 1 108.36 173.69 73.49 o -1 9 1 834.38 693.27 44.73 o 0 9 1 3010.54 2727.94 140.58 o 1 9 1 1901.54 1786.16 68.69 o 2 9 1 453.59 392.88 33.66 o 3 9 1 0.70 -23.21 46.33 o 4 9 1 1426.99 1416.38 40.14 o 5 9 1 134.98 181.34 52.72 o 6 9 1 1035.86 895.70 41.97 o 7 9 1 4.85 13.51 47.29 o 8 9 1 1158.93 1083.27 76.68 o 9 9 1 21.35 -122.48 137.39 o 10 9 1 965.25 804.52 372.23 o -9 10 1 2472.28 2538.32 121.44 o -8 10 1 825.91 721.33 89.65 o -7 10 1 577.06 600.29 43.40 o -6 10 1 4083.65 3902.90 127.80 o -5 10 1 538.53 632.60 29.51 o -4 10 1 4192.10 4291.20 92.02 o -3 10 1 47.48 78.11 51.12 o -2 10 1 2557.42 2396.20 57.58 o -1 10 1 725.41 702.71 121.41 o 0 10 1 2204.88 2069.19 295.55 o 1 10 1 1437.15 1393.96 59.11 o 2 10 1 420.12 474.66 99.05 o 3 10 1 2534.21 2586.57 58.61 o 4 10 1 91.74 90.03 28.34 o 5 10 1 3278.03 3289.48 76.42 o 6 10 1 6.90 -49.52 49.52 o 7 10 1 704.33 706.11 47.93 o 8 10 1 186.47 260.95 62.08 o 9 10 1 1765.38 2205.46 135.79 o -9 11 1 143.14 40.47 79.84 o -8 11 1 837.69 753.36 70.18 o -7 11 1 455.60 372.26 45.46 o -6 11 1 175.75 77.71 26.61 o -5 11 1 927.80 990.43 113.43 o -4 11 1 4.74 67.87 32.24 o -3 11 1 10.04 15.18 33.55 o -2 11 1 8.72 14.70 33.55 o -1 11 1 2437.60 2462.31 67.74 o 0 11 1 48.52 -37.74 37.74 o 1 11 1 1650.18 1612.35 44.92 o 2 11 1 103.60 142.58 26.83 o 3 11 1 59.46 65.62 29.11 o 4 11 1 61.31 144.98 35.31 o 5 11 1 42.64 55.14 68.69 o 6 11 1 200.10 215.32 75.08 o 7 11 1 0.56 -22.37 54.32 o 8 11 1 1017.92 1035.56 92.02 o 9 11 1 455.30 510.75 72.69 o -9 12 1 4.43 88.81 131.00 o -8 12 1 87.73 149.49 52.20 o -7 12 1 424.05 468.67 108.63 o -6 12 1 67.79 45.35 28.85 o -5 12 1 152.67 103.77 26.43 o -4 12 1 350.82 389.91 60.71 o -3 12 1 587.17 672.87 40.67 o -2 12 1 1878.83 1898.59 51.35 o -1 12 1 64.58 90.26 31.13 o 0 12 1 138.92 2.13 36.01 o 1 12 1 100.60 23.73 31.95 o 2 12 1 163.71 128.47 142.18 o 3 12 1 1664.85 1606.53 58.22 o 4 12 1 2.73 -21.43 26.83 o 5 12 1 482.96 494.44 51.12 o 6 12 1 290.96 316.06 37.23 o 7 12 1 4.78 159.02 269.99 o 8 12 1 16.21 55.46 54.65 o 9 12 1 24.10 -90.92 90.92 o -9 13 1 73.17 254.50 101.66 o -8 13 1 906.03 782.87 247.62 o -7 13 1 46.09 66.03 91.06 o -6 13 1 313.28 311.04 63.90 o -5 13 1 369.47 342.29 38.34 o -4 13 1 1978.59 1976.57 64.47 o -3 13 1 5828.45 6293.58 152.68 o -2 13 1 74.89 -7.71 33.55 o -1 13 1 11179.04 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