#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:25:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180782 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/13/2011392.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_2011392_Fobs loop_ _publ_author_name 'Sveshnikov, Nikolay N.' 'Dickman, Michael H.' 'Pope, Michael T.' _publ_section_title ; Bis(dimethyl sulfoxide-S)tetrakis(\m-p-hydroxybenzoato-O:O')dirhodium(II)--tetrakis(\m-butyrato-O:O')bis(dimethyl sulfoxide-S)dirhodium(II) cocrystal ethanol disolvate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1193 _journal_page_last 1195 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.915 _cell_angle_gamma 90.000 _cell_length_a 11.9418 _cell_length_b 15.2880 _cell_length_c 19.0307 _exptl_crystal_F_000 1744.00 _reflns_d_resolution_high 0.7492 _cod_data_source_file bk1540Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' r in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 521.58 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 86286.69 83823.02 1603.81 o 4 0 0 58719.09 66075.05 1515.63 o 6 0 0 10716.91 10940.74 215.57 o 8 0 0 5819.12 5694.02 179.62 o 10 0 0 1473.93 1577.08 103.47 o 12 0 0 780.05 778.17 87.93 o 14 0 0 1121.80 975.59 111.15 o 1 1 0 154489.41 143343.67 3170.57 o 2 1 0 4847.17 4620.16 53.50 o 3 1 0 26612.98 27171.74 388.13 o 4 1 0 4769.63 5095.64 77.35 o 5 1 0 39939.42 40628.57 607.32 o 6 1 0 32.00 54.77 8.55 o 7 1 0 10344.58 10520.07 182.15 o 8 1 0 2.01 28.73 12.54 o 9 1 0 512.16 713.37 39.87 o 10 1 0 5574.93 5566.44 141.13 o 11 1 0 3338.23 2981.31 124.29 o 12 1 0 5547.95 5328.21 171.53 o 13 1 0 165.01 135.52 41.26 o 14 1 0 55.91 2.13 38.74 o 15 1 0 4876.79 5073.02 222.23 o 0 2 0 102622.58 91583.41 2775.40 o 1 2 0 196.27 145.47 8.76 o 2 2 0 2035.73 1651.51 35.77 o 3 2 0 9243.51 8849.06 116.50 o 4 2 0 1464.89 1975.65 41.13 o 5 2 0 17351.11 17057.78 277.50 o 6 2 0 16721.78 16382.47 268.37 o 7 2 0 9319.60 9336.96 175.03 o 8 2 0 4059.92 4120.54 88.10 o 9 2 0 49.79 109.80 20.25 o 10 2 0 8103.87 8193.96 224.69 o 11 2 0 3991.53 3878.78 129.46 o 12 2 0 265.10 218.82 34.89 o 13 2 0 2588.93 2524.85 107.95 o 14 2 0 3634.49 3807.24 169.84 o 15 2 0 484.89 582.77 73.90 o 1 3 0 13162.72 11761.67 172.60 o 2 3 0 799.27 707.16 20.77 o 3 3 0 2984.94 3385.90 65.10 o 4 3 0 40206.38 39147.23 664.67 o 5 3 0 12858.29 12938.40 262.26 o 6 3 0 7430.56 6493.67 115.16 o 7 3 0 6224.74 6686.33 128.22 o 8 3 0 663.53 630.50 42.40 o 9 3 0 721.50 778.60 47.14 o 10 3 0 29.87 46.21 40.69 o 11 3 0 144.26 219.23 32.44 o 12 3 0 905.36 881.55 79.67 o 13 3 0 1370.66 1347.28 78.29 o 14 3 0 1905.05 2055.00 112.60 o 15 3 0 3247.24 3197.92 158.20 o 0 4 0 61346.08 58491.05 1811.18 o 1 4 0 335.15 356.61 25.16 o 2 4 0 1360.49 1449.61 40.78 o 3 4 0 13787.93 12881.61 193.30 o 4 4 0 18423.18 19073.95 364.94 o 5 4 0 44409.27 43364.78 802.05 o 6 4 0 139.24 183.85 14.95 o 7 4 0 3605.31 3428.63 77.14 o 8 4 0 286.65 309.81 36.55 o 9 4 0 319.03 354.70 28.42 o 10 4 0 2614.87 2858.09 110.69 o 11 4 0 7.91 -27.17 27.17 o 12 4 0 247.42 198.38 36.56 o 13 4 0 2298.77 2301.64 157.22 o 14 4 0 1214.76 1250.22 81.31 o 15 4 0 1531.11 1525.23 106.10 o 1 5 0 89.52 85.26 8.75 o 2 5 0 34162.63 34052.55 729.79 o 3 5 0 1576.86 1309.36 37.20 o 4 5 0 28306.17 26467.99 541.00 o 5 5 0 8074.26 8173.81 198.19 o 6 5 0 71.37 50.78 14.90 o 7 5 0 2642.09 2505.96 75.40 o 8 5 0 1841.92 1886.51 87.44 o 9 5 0 4283.61 4593.86 120.79 o 10 5 0 362.78 352.03 36.98 o 11 5 0 2476.42 2585.49 98.73 o 12 5 0 2210.26 2325.73 119.20 o 13 5 0 116.15 105.89 39.88 o 14 5 0 174.11 238.82 47.53 o 15 5 0 4585.76 4474.04 273.20 o 0 6 0 75.55 63.71 10.51 o 1 6 0 7056.57 6484.69 133.46 o 2 6 0 22688.11 21452.45 282.33 o 3 6 0 3807.19 3290.49 66.46 o 4 6 0 5427.95 5015.15 105.30 o 5 6 0 12236.27 12251.47 269.58 o 6 6 0 1794.84 1975.49 64.72 o 7 6 0 2116.33 2078.22 69.77 o 8 6 0 6150.37 6259.87 164.59 o 9 6 0 3265.77 3206.69 104.40 o 10 6 0 16697.27 16583.63 475.43 o 11 6 0 116.04 203.53 34.66 o 12 6 0 345.59 412.91 43.76 o 13 6 0 76.16 43.34 38.94 o 14 6 0 1348.72 1313.26 87.48 o 15 6 0 167.20 146.21 140.30 o 1 7 0 3691.04 3407.12 78.17 o 2 7 0 3438.88 3231.51 56.72 o 3 7 0 220.75 220.81 11.86 o 4 7 0 2477.91 2571.68 63.59 o 5 7 0 6111.76 6124.00 168.42 o 6 7 0 1397.64 1479.28 58.04 o 7 7 0 1328.48 1566.51 62.57 o 8 7 0 451.42 451.28 51.27 o 9 7 0 19356.98 19597.19 540.69 o 10 7 0 4.69 29.01 28.74 o 11 7 0 7790.37 7734.14 237.85 o 12 7 0 203.52 293.76 43.01 o 13 7 0 140.81 144.65 43.48 o 14 7 0 110.33 63.17 60.00 o 0 8 0 1161.96 1740.62 57.44 o 1 8 0 1.74 16.60 10.11 o 2 8 0 3669.79 3284.57 58.80 o 3 8 0 1970.55 2043.26 40.19 o 4 8 0 8805.28 8479.50 156.55 o 5 8 0 201.96 186.62 21.81 o 6 8 0 458.12 385.44 38.27 o 7 8 0 2379.94 2410.98 80.62 o 8 8 0 8357.03 8166.45 222.77 o 9 8 0 2147.87 2137.05 81.75 o 10 8 0 25703.46 25151.46 749.52 o 11 8 0 2948.09 2732.15 108.77 o 12 8 0 1243.05 1243.21 77.60 o 13 8 0 539.34 439.01 56.44 o 14 8 0 1903.21 1842.58 104.87 o 1 9 0 1669.32 2106.29 46.83 o 2 9 0 502.71 424.55 22.79 o 3 9 0 6615.72 6251.77 149.28 o 4 9 0 738.14 647.22 33.07 o 5 9 0 6579.97 6551.54 149.77 o 6 9 0 11619.89 11596.53 299.35 o 7 9 0 494.04 476.90 49.53 o 8 9 0 3048.97 3000.85 103.20 o 9 9 0 13590.89 13441.15 391.04 o 10 9 0 627.82 633.56 51.84 o 11 9 0 7906.47 8006.85 255.61 o 12 9 0 614.26 684.93 61.08 o 13 9 0 72.78 50.16 52.97 o 14 9 0 221.18 227.93 90.58 o 0 10 0 10666.82 11729.27 476.65 o 1 10 0 126.40 72.93 13.90 o 2 10 0 539.06 576.60 25.27 o 3 10 0 4185.64 3991.10 89.35 o 4 10 0 9831.47 10080.59 221.82 o 5 10 0 3634.17 3492.64 109.01 o 6 10 0 728.38 929.30 46.99 o 7 10 0 4708.53 4851.74 146.84 o 8 10 0 1245.93 1293.90 64.83 o 9 10 0 3739.04 3709.47 130.24 o 10 10 0 11801.21 12041.15 374.12 o 11 10 0 801.05 800.87 70.69 o 12 10 0 1991.74 2075.97 116.66 o 13 10 0 2221.77 2302.46 129.62 o 1 11 0 6541.84 6494.82 127.90 o 2 11 0 0.82 33.12 14.82 o 3 11 0 2867.97 2847.06 73.30 o 4 11 0 2127.11 2098.88 67.24 o 5 11 0 5976.78 6275.64 157.04 o 6 11 0 17806.31 17109.71 428.43 o 7 11 0 16.31 29.17 30.58 o 8 11 0 1034.73 1060.06 88.94 o 9 11 0 5372.88 5296.28 172.94 o 10 11 0 39.60 -17.69 30.02 o 11 11 0 1651.37 1472.83 87.99 o 12 11 0 752.85 795.57 84.90 o 13 11 0 302.60 289.43 87.06 o 0 12 0 11314.23 12056.05 320.05 o 1 12 0 177.93 171.85 20.70 o 2 12 0 2467.51 2367.74 67.03 o 3 12 0 3874.67 3912.67 96.90 o 4 12 0 2260.91 2352.14 76.01 o 5 12 0 8463.93 8105.35 224.67 o 6 12 0 6650.49 6611.17 174.60 o 7 12 0 5540.61 5539.89 157.10 o 8 12 0 6.13 3.43 25.07 o 9 12 0 2017.25 2024.18 83.11 o 10 12 0 4858.55 5061.01 181.79 o 11 12 0 1950.10 1974.48 102.00 o 12 12 0 151.31 132.57 54.67 o 1 13 0 10071.79 10052.67 216.40 o 2 13 0 370.48 408.27 30.74 o 3 13 0 0.13 16.41 18.23 o 4 13 0 60.80 62.48 23.43 o 5 13 0 5858.25 5987.58 179.38 o 6 13 0 6929.14 6948.87 207.84 o 7 13 0 2230.83 2240.77 85.46 o 8 13 0 2109.96 2256.46 112.27 o 9 13 0 603.56 549.98 47.15 o 10 13 0 60.16 25.71 36.58 o 11 13 0 106.36 53.39 38.98 o 12 13 0 725.50 654.17 101.46 o 0 14 0 14341.88 15570.87 689.09 o 1 14 0 349.20 286.37 33.39 o 2 14 0 3983.10 3875.77 111.11 o 3 14 0 138.07 147.99 27.07 o 4 14 0 153.83 209.90 33.70 o 5 14 0 143.71 99.87 32.59 o 6 14 0 2355.91 2413.30 99.36 o 7 14 0 1347.77 1449.65 79.86 o 8 14 0 1461.03 1397.46 82.81 o 9 14 0 2172.98 2187.78 95.58 o 10 14 0 21.15 74.27 40.99 o 11 14 0 1060.78 1054.30 77.03 o 1 15 0 12369.22 12429.84 408.24 o 2 15 0 103.13 147.52 31.98 o 3 15 0 211.26 118.57 32.08 o 4 15 0 48.21 85.01 49.24 o 5 15 0 2937.78 3010.98 130.17 o 6 15 0 2603.59 2677.80 110.51 o 7 15 0 201.48 235.82 44.33 o 8 15 0 158.70 99.99 59.75 o 9 15 0 60.63 24.34 46.93 o 10 15 0 351.38 316.26 51.69 o 0 16 0 9010.68 10070.68 489.40 o 1 16 0 1820.61 1995.20 100.24 o 2 16 0 3030.86 3246.89 135.97 o 3 16 0 1066.64 1226.47 72.19 o 4 16 0 539.87 502.45 52.37 o 5 16 0 108.43 89.11 48.70 o 6 16 0 2921.54 3093.05 140.26 o 7 16 0 91.45 233.92 54.28 o 8 16 0 832.68 805.08 98.41 o 9 16 0 0.81 4.65 46.83 o 1 17 0 4423.76 4437.53 178.78 o 2 17 0 1192.04 1130.64 79.68 o 3 17 0 577.26 820.01 76.89 o 4 17 0 3461.99 3951.42 195.08 o 5 17 0 2010.93 2022.45 110.27 o 6 17 0 0.65 21.62 44.22 o 7 17 0 2543.67 2763.57 141.92 o 8 17 0 1.65 -24.31 68.81 o 0 18 0 1000.41 941.23 109.49 o 1 18 0 1154.26 1111.33 81.89 o 2 18 0 782.09 805.54 68.88 o 3 18 0 2696.04 2749.32 156.52 o 4 18 0 342.79 323.63 65.20 o 5 18 0 1683.36 1937.20 135.30 o 6 18 0 1565.35 1753.48 114.50 o 7 18 0 9.40 22.97 76.10 o 1 19 0 1704.82 1708.38 108.64 o 2 19 0 914.58 844.81 84.43 o 3 19 0 1272.46 1156.09 103.30 o 4 19 0 4667.29 5205.84 314.76 o 5 19 0 1005.66 907.77 183.28 o 0 20 0 680.19 767.20 155.71 o 1 20 0 2058.26 2134.63 183.85 o 2 20 0 3.12 -90.29 90.29 o 3 20 0 2804.22 2786.02 308.18 o -15 0 1 6068.85 5929.85 447.94 o -13 0 1 89.72 122.14 55.98 o -11 0 1 16997.89 17166.51 614.69 o -9 0 1 51834.75 52382.09 1757.44 o -7 0 1 37.75 35.82 14.00 o -5 0 1 37419.62 39698.14 822.92 o -3 0 1 5537.67 6460.48 133.46 o -1 0 1 7457.36 5760.56 105.30 o 1 0 1 2623.65 1970.80 37.06 o 3 0 1 303.84 215.63 41.36 o 5 0 1 50497.67 52215.72 1471.89 o 7 0 1 210.89 465.04 56.82 o 9 0 1 55352.77 56361.97 1892.84 o 11 0 1 26599.07 25564.04 920.95 o 13 0 1 4.23 -14.08 43.71 o 15 0 1 7342.51 7340.61 419.42 o -15 1 1 80.04 73.40 66.06 o -14 1 1 1544.32 1554.34 102.04 o -13 1 1 308.57 380.05 93.02 o -12 1 1 1439.60 1341.13 71.28 o -11 1 1 21.92 33.29 24.86 o -10 1 1 30943.74 31050.94 754.48 o -9 1 1 4107.99 4146.23 108.63 o -8 1 1 15913.62 15753.76 289.61 o -7 1 1 1767.42 1765.89 39.65 o -6 1 1 1815.99 2072.42 39.28 o -5 1 1 1493.78 1877.48 33.46 o -4 1 1 62263.02 65546.52 946.35 o -3 1 1 3775.20 3764.16 49.04 o -2 1 1 159.91 82.96 5.14 o -1 1 1 4148.88 4069.97 109.15 o 0 1 1 5338.62 3676.24 741.20 o 1 1 1 3384.89 3420.38 44.60 o 2 1 1 11553.88 11208.28 110.63 o 3 1 1 2549.54 2363.24 56.06 o 4 1 1 28523.11 30810.65 486.02 o 5 1 1 961.75 1167.68 33.46 o 6 1 1 2755.42 3029.68 58.71 o 7 1 1 2656.28 2649.61 58.56 o 8 1 1 21110.15 20348.68 434.54 o 9 1 1 2799.43 2867.28 82.01 o 10 1 1 32776.00 33314.32 876.87 o 11 1 1 357.99 369.23 40.17 o 12 1 1 2731.94 2907.53 108.82 o 13 1 1 407.91 341.59 48.49 o 14 1 1 3195.50 3506.49 160.14 o 15 1 1 63.64 97.78 49.77 o -15 2 1 10693.30 10886.22 438.79 o -14 2 1 507.61 553.90 60.89 o -13 2 1 592.19 634.06 60.31 o -12 2 1 1574.83 1591.85 78.57 o -11 2 1 6435.78 6449.65 192.74 o -10 2 1 5.26 31.58 31.76 o -9 2 1 15870.23 16175.91 363.53 o -8 2 1 4872.18 4916.71 102.33 o -7 2 1 7924.99 7684.18 135.27 o -6 2 1 6438.58 5975.85 101.28 o -5 2 1 27405.50 28446.60 453.15 o -4 2 1 4031.03 3667.21 68.95 o -3 2 1 73.96 99.60 10.90 o -2 2 1 31075.18 31499.81 557.12 o -1 2 1 286.64 212.36 19.88 o 0 2 1 3720.14 3748.32 102.27 o 1 2 1 105.51 61.83 16.64 o 2 2 1 1139.16 894.29 18.41 o 3 2 1 14895.07 14704.21 292.95 o 4 2 1 20302.77 20785.77 383.88 o 5 2 1 65595.95 69861.44 1320.95 o 6 2 1 12808.06 12408.47 234.96 o 7 2 1 1053.88 948.10 44.75 o 8 2 1 4083.79 4340.44 91.90 o 9 2 1 11365.58 12119.07 274.27 o 10 2 1 281.29 300.82 29.78 o 11 2 1 6942.27 6739.41 196.52 o 12 2 1 812.46 827.27 55.95 o 13 2 1 506.10 484.65 72.35 o 14 2 1 747.83 680.98 65.87 o 15 2 1 8173.74 8743.17 353.83 o -15 3 1 1332.60 1262.31 119.48 o -14 3 1 2302.02 2330.15 122.80 o -13 3 1 1478.61 1616.56 116.13 o -12 3 1 275.35 266.62 35.95 o -11 3 1 3.42 9.52 24.31 o -10 3 1 19097.96 18419.71 563.65 o -9 3 1 3303.22 3230.89 106.72 o -8 3 1 3478.38 3355.04 77.83 o -7 3 1 3553.86 3579.43 75.89 o -6 3 1 5973.19 6600.38 110.91 o -5 3 1 24939.06 24365.81 415.11 o -4 3 1 42189.18 43492.52 689.22 o -3 3 1 4999.33 4358.36 79.36 o -2 3 1 3121.63 3006.15 64.15 o -1 3 1 19548.55 20267.33 346.45 o 0 3 1 32673.39 33014.46 693.61 o 1 3 1 112.87 164.50 6.76 o 2 3 1 40569.00 39993.08 577.03 o 3 3 1 20113.00 19501.98 224.82 o 4 3 1 28322.15 30047.04 492.06 o 5 3 1 37118.75 36901.96 657.11 o 6 3 1 757.56 938.05 35.18 o 7 3 1 6536.85 6637.53 127.97 o 8 3 1 309.69 286.98 34.27 o 9 3 1 158.72 149.69 24.74 o 10 3 1 5250.87 5291.22 172.88 o 11 3 1 1839.73 1804.60 78.27 o 12 3 1 150.20 178.92 40.07 o 13 3 1 3435.56 3443.32 130.21 o 14 3 1 1930.70 1969.65 117.60 o 15 3 1 2607.84 3019.00 152.84 o -15 4 1 3290.53 3166.01 163.43 o -14 4 1 4895.66 5279.37 193.79 o -13 4 1 32.10 54.26 34.34 o -12 4 1 449.13 519.67 47.98 o -11 4 1 1228.69 1145.60 66.95 o -10 4 1 458.74 455.96 44.10 o -9 4 1 2068.55 2226.80 70.52 o -8 4 1 110.25 160.72 32.66 o -7 4 1 1397.12 1544.59 48.30 o -6 4 1 16390.98 15753.99 276.72 o -5 4 1 27558.54 28388.91 738.72 o -4 4 1 28133.12 26573.09 524.91 o -3 4 1 1232.05 1394.14 39.44 o -2 4 1 6314.37 5944.14 129.47 o -1 4 1 3675.79 3958.21 67.20 o 0 4 1 8200.77 8333.58 166.41 o 1 4 1 139.32 193.25 9.10 o 2 4 1 1013.68 995.13 21.03 o 3 4 1 588.07 722.56 24.68 o 4 4 1 24815.79 23032.04 330.43 o 5 4 1 18985.74 19376.91 327.91 o 6 4 1 12862.06 11557.36 205.91 o 7 4 1 877.70 838.74 38.06 o 8 4 1 160.05 188.29 22.91 o 9 4 1 2296.25 2467.26 75.83 o 10 4 1 99.81 148.01 30.67 o 11 4 1 1249.98 1142.20 65.13 o 12 4 1 1652.87 1595.87 80.14 o 13 4 1 472.06 431.88 47.21 o 14 4 1 3703.59 3700.90 151.55 o 15 4 1 4761.78 4713.27 215.16 o -15 5 1 430.38 383.28 78.33 o -14 5 1 2094.60 1950.72 99.97 o -13 5 1 2972.58 3127.20 126.80 o -12 5 1 1272.70 1197.78 72.70 o -11 5 1 2856.47 3053.01 114.42 o -10 5 1 2093.94 2037.60 79.59 o -9 5 1 1143.54 1152.60 53.66 o -8 5 1 31.34 26.35 17.05 o -7 5 1 5.96 1.82 32.78 o -6 5 1 2553.13 2190.58 66.23 o -5 5 1 4313.15 3729.66 91.16 o -4 5 1 117.98 209.15 29.74 o -3 5 1 22637.76 20789.59 488.76 o -2 5 1 12194.92 11141.15 170.93 o -1 5 1 8751.61 9101.45 158.78 o 0 5 1 30810.81 29169.55 583.34 o 1 5 1 10331.98 10331.50 144.22 o 2 5 1 2523.40 2301.24 34.70 o 3 5 1 22667.66 22242.14 341.55 o 4 5 1 12964.85 13518.46 223.47 o 5 5 1 1775.85 1426.09 37.48 o 6 5 1 21947.41 22947.90 420.27 o 7 5 1 3899.52 3866.36 117.93 o 8 5 1 1679.91 1698.26 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