#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/30/2103028.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_2103028_Fobs loop_ _publ_author_name 'Siegler, Maxime A.' 'Fu, Yigang' 'Simpson, Greg H.' 'King, Daniel P.' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; An unexpected co-crystal with a variable degree of order: 1:1 rac-1,2-cyclohexanediol/triphenylphosphine oxide ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 912 _journal_page_last 925 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.040 _cell_angle_gamma 90.000 _cell_length_a 41.5970 _cell_length_b 9.2710 _cell_length_c 10.9230 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.8307 _[local]_cod_data_source_file de5032toluene90KmonoCuKasup7.hkl _[local]_cod_data_source_block toluene90KmonoCuKa #BEGIN Tags that were not found in dictionaries: _shelx_title ' x04034 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 324.59 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 0 115.29 178.16 14.99 o 4 0 0 645.99 710.05 38.92 o 6 0 0 45569.81 45106.79 2795.49 o 8 0 0 2968.32 2928.90 185.81 o 10 0 0 44567.66 47240.41 2911.91 o 12 0 0 86182.26 87693.91 5420.62 o 14 0 0 4356.19 4171.93 266.25 o 16 0 0 848.90 1079.54 82.16 o 18 0 0 16750.97 16276.09 1014.38 o 20 0 0 3.25 25.98 36.33 o 22 0 0 2490.50 2644.47 183.90 o 24 0 0 21841.88 20913.20 601.02 o 26 0 0 3986.90 3484.97 110.51 o 28 0 0 3366.32 3291.47 86.18 o 30 0 0 10465.72 9671.44 244.71 o 32 0 0 9715.63 8565.28 219.07 o 34 0 0 1219.29 1200.53 46.84 o 36 0 0 7864.21 7755.03 215.22 o 38 0 0 13.62 -5.12 16.55 o 40 0 0 106.96 97.86 18.97 o 42 0 0 1494.55 1474.32 87.95 o 44 0 0 1945.78 2041.82 117.99 o 46 0 0 385.04 419.01 45.77 o 48 0 0 2979.64 2752.10 150.08 o 1 1 0 9807.08 10258.68 330.75 o 3 1 0 8383.64 8057.64 248.44 o 5 1 0 6791.04 6635.38 237.12 o 7 1 0 1272.85 1199.82 47.25 o 9 1 0 80320.05 77474.86 3026.55 o 11 1 0 12697.14 11847.58 466.27 o 13 1 0 165.66 477.82 33.90 o 15 1 0 2797.19 3266.26 134.67 o 17 1 0 244.86 173.45 25.44 o 19 1 0 1330.62 1326.07 71.65 o 21 1 0 2918.88 2944.38 125.04 o 23 1 0 11220.77 10748.07 269.49 o 25 1 0 192.22 200.20 8.88 o 27 1 0 791.64 811.50 19.28 o 29 1 0 2140.67 2001.27 43.13 o 31 1 0 258.56 338.99 14.40 o 33 1 0 4340.58 4018.66 108.72 o 35 1 0 1654.47 1666.96 56.95 o 37 1 0 2744.72 2801.64 67.73 o 39 1 0 361.13 384.54 16.70 o 41 1 0 310.69 413.00 17.43 o 43 1 0 366.49 311.33 20.38 o 45 1 0 82.34 51.04 21.41 o 47 1 0 120.49 163.82 25.41 o 0 2 0 573.37 529.51 32.72 o 2 2 0 31288.57 30018.96 1034.86 o 4 2 0 10592.72 9971.27 354.06 o 6 2 0 10643.14 10837.94 386.43 o 8 2 0 896.58 837.81 35.97 o 10 2 0 10.84 -0.51 13.25 o 12 2 0 1208.58 1532.61 62.46 o 14 2 0 2909.80 3336.02 124.62 o 16 2 0 2704.78 3129.06 117.70 o 18 2 0 20.73 322.41 33.40 o 20 2 0 113.65 71.08 22.85 o 22 2 0 1143.01 1102.92 30.89 o 24 2 0 610.58 648.44 20.60 o 26 2 0 509.16 561.48 20.61 o 28 2 0 193.50 254.63 13.30 o 30 2 0 197.03 205.64 13.88 o 32 2 0 18.34 29.48 12.60 o 34 2 0 404.16 504.71 35.63 o 36 2 0 161.58 253.07 14.76 o 38 2 0 505.46 440.90 18.07 o 40 2 0 118.14 124.78 14.80 o 42 2 0 2583.92 2511.62 63.43 o 44 2 0 326.78 371.59 19.52 o 46 2 0 2.36 3.58 14.90 o 1 3 0 15486.71 14743.03 411.32 o 3 3 0 904.64 840.38 31.49 o 5 3 0 13785.56 13244.23 457.31 o 7 3 0 9044.66 9205.83 404.34 o 9 3 0 2000.53 2273.80 99.21 o 11 3 0 34724.75 37753.45 1644.58 o 13 3 0 33802.55 36700.36 1599.53 o 15 3 0 3009.58 3519.72 162.60 o 17 3 0 7885.11 7864.88 349.16 o 19 3 0 1578.23 1459.77 56.51 o 21 3 0 5049.53 5068.34 112.70 o 23 3 0 857.17 895.77 24.81 o 25 3 0 1832.47 1802.23 45.19 o 27 3 0 521.87 597.54 19.54 o 29 3 0 2010.22 1906.54 48.65 o 31 3 0 1037.44 1076.68 32.76 o 33 3 0 267.52 340.14 16.07 o 35 3 0 964.23 1041.53 28.56 o 37 3 0 717.61 793.84 22.75 o 39 3 0 137.49 186.64 13.88 o 41 3 0 2529.37 2805.03 69.84 o 43 3 0 281.59 302.24 18.11 o 45 3 0 2430.46 2233.77 69.86 o 0 4 0 9514.50 9212.37 465.15 o 2 4 0 36.30 65.32 13.70 o 4 4 0 3057.87 3221.53 144.47 o 6 4 0 5740.67 5230.16 202.01 o 8 4 0 1587.89 1651.45 72.18 o 10 4 0 885.57 948.11 46.09 o 12 4 0 8802.34 8983.22 397.34 o 14 4 0 518.42 560.44 42.28 o 16 4 0 1872.72 1911.82 64.75 o 18 4 0 9402.52 8205.55 156.33 o 20 4 0 4948.67 4938.43 95.69 o 22 4 0 8351.90 8258.44 159.77 o 24 4 0 14279.08 13931.39 267.00 o 26 4 0 196.68 288.98 12.34 o 28 4 0 814.17 932.82 26.63 o 30 4 0 4595.38 4494.69 96.39 o 32 4 0 2473.50 2630.73 62.76 o 34 4 0 0.44 6.83 10.81 o 36 4 0 328.38 451.17 17.28 o 38 4 0 1268.42 1395.37 37.95 o 40 4 0 388.24 435.91 19.53 o 42 4 0 4620.17 4702.92 127.66 o 44 4 0 3214.28 2886.69 87.87 o 1 5 0 1.56 -14.62 18.07 o 3 5 0 985.01 905.01 45.32 o 5 5 0 3648.03 3764.32 154.80 o 7 5 0 1198.08 1265.36 63.79 o 9 5 0 4096.27 4020.88 93.12 o 11 5 0 444.65 554.63 16.24 o 13 5 0 2736.95 2572.23 59.71 o 15 5 0 324.48 328.53 14.34 o 17 5 0 8.23 36.01 8.43 o 19 5 0 4040.34 3760.34 74.23 o 21 5 0 1234.02 1139.71 28.95 o 23 5 0 4979.04 4898.76 104.50 o 25 5 0 395.12 527.08 17.45 o 27 5 0 1498.26 1339.14 35.10 o 29 5 0 4654.87 4577.95 106.65 o 31 5 0 316.00 362.11 17.27 o 33 5 0 224.27 256.27 15.64 o 35 5 0 27.98 10.63 13.36 o 37 5 0 72.40 99.86 17.45 o 39 5 0 1435.46 1530.57 56.41 o 41 5 0 20.04 -1.55 15.37 o 43 5 0 49.35 74.02 15.23 o 0 6 0 3075.97 3156.91 103.65 o 2 6 0 2.72 22.96 9.14 o 4 6 0 135.20 159.98 9.75 o 6 6 0 17.94 51.71 10.06 o 8 6 0 2875.72 2976.07 71.61 o 10 6 0 2.08 32.53 10.23 o 12 6 0 39.99 30.93 10.53 o 14 6 0 1865.58 1838.24 59.59 o 16 6 0 2071.72 1937.57 52.99 o 18 6 0 28.25 128.06 10.80 o 20 6 0 9066.66 8615.25 180.95 o 22 6 0 1100.78 1117.65 29.69 o 24 6 0 1903.77 2040.21 49.96 o 26 6 0 320.31 372.61 16.06 o 28 6 0 1440.56 1345.39 36.40 o 30 6 0 153.77 178.25 17.00 o 32 6 0 321.36 348.84 16.70 o 34 6 0 7.25 -7.95 16.41 o 36 6 0 70.57 91.63 13.87 o 38 6 0 328.88 335.97 17.52 o 40 6 0 126.96 95.51 13.89 o 1 7 0 457.81 523.94 18.26 o 3 7 0 115.51 134.46 15.45 o 5 7 0 580.79 617.07 21.25 o 7 7 0 853.27 988.58 32.67 o 9 7 0 180.94 139.59 13.02 o 11 7 0 4664.75 4621.74 112.90 o 13 7 0 1.20 30.48 13.91 o 15 7 0 1348.28 1383.02 43.39 o 17 7 0 4518.71 4283.99 114.88 o 19 7 0 1750.00 1675.73 42.95 o 21 7 0 1376.32 1528.08 39.12 o 23 7 0 505.98 591.46 19.97 o 25 7 0 17.10 35.94 11.89 o 27 7 0 1707.18 1821.70 47.20 o 29 7 0 1630.62 1550.78 41.35 o 31 7 0 615.82 696.00 24.06 o 33 7 0 1039.83 1115.68 36.23 o 35 7 0 125.75 178.17 16.32 o 37 7 0 6.85 5.14 13.62 o 0 8 0 8746.42 8786.59 359.09 o 2 8 0 2186.65 2039.82 89.87 o 4 8 0 1502.20 1605.62 56.47 o 6 8 0 12225.50 12573.33 333.13 o 8 8 0 1834.88 1791.43 54.20 o 10 8 0 2226.52 2427.23 77.30 o 12 8 0 1292.93 1254.15 42.76 o 14 8 0 80.85 133.22 24.81 o 16 8 0 474.92 506.26 23.94 o 18 8 0 17.78 48.27 22.75 o 20 8 0 192.89 188.06 19.97 o 22 8 0 1646.32 1659.21 52.22 o 24 8 0 1249.76 1216.00 34.07 o 26 8 0 1506.23 1522.73 40.87 o 28 8 0 102.74 189.39 15.31 o 30 8 0 611.46 611.07 22.29 o 32 8 0 419.66 463.68 19.81 o 1 9 0 786.88 941.25 33.58 o 3 9 0 154.60 225.01 20.25 o 5 9 0 9.45 4.68 16.50 o 7 9 0 235.87 279.54 24.22 o 9 9 0 89.78 62.05 20.83 o 11 9 0 666.61 660.76 33.76 o 13 9 0 2323.51 2371.98 78.26 o 15 9 0 66.22 66.25 18.93 o 17 9 0 65.40 99.61 18.47 o 19 9 0 48.92 46.83 20.78 o 21 9 0 507.50 568.17 37.11 o 23 9 0 504.24 660.90 44.00 o 25 9 0 481.93 513.59 37.68 o 27 9 0 874.17 848.49 49.83 o 0 10 0 2161.70 2092.53 108.03 o 2 10 0 1006.03 1090.63 46.81 o 4 10 0 1531.49 1526.85 60.08 o 6 10 0 71.81 75.20 21.78 o 8 10 0 0.47 -21.14 21.14 o 10 10 0 0.74 7.10 20.74 o 12 10 0 97.81 125.80 21.18 o 14 10 0 385.43 380.64 31.40 o 16 10 0 1.26 16.89 25.11 o 18 10 0 76.19 1.74 54.60 o 20 10 0 458.52 518.77 36.68 o 1 11 0 216.87 178.91 33.60 o 3 11 0 171.98 174.22 39.66 o 5 11 0 786.02 738.64 49.94 o 7 11 0 116.54 117.38 52.31 o -49 1 1 642.20 656.15 52.04 o -47 1 1 499.71 557.13 28.42 o -45 1 1 940.02 878.03 50.51 o -43 1 1 0.95 27.67 15.27 o -41 1 1 2968.29 2972.11 83.65 o -39 1 1 26.08 24.48 13.72 o -37 1 1 2180.26 2169.31 50.77 o -35 1 1 1130.49 1187.91 29.55 o -33 1 1 2130.92 2167.88 50.80 o -31 1 1 2119.97 1965.98 42.84 o -29 1 1 2634.19 2578.31 53.22 o -27 1 1 3295.26 2973.06 60.10 o -25 1 1 103.00 155.05 9.21 o -23 1 1 2651.53 2594.21 69.15 o -21 1 1 13817.21 13873.38 543.49 o -19 1 1 2.63 -3.21 20.56 o -17 1 1 19861.54 21232.05 826.49 o -15 1 1 44492.99 48845.77 1896.86 o -13 1 1 910.61 1106.06 47.22 o -11 1 1 14811.93 15403.84 548.76 o -9 1 1 66257.52 66893.43 2376.59 o -7 1 1 48813.02 47444.45 1682.22 o -5 1 1 11254.66 10683.33 380.51 o -3 1 1 13693.66 13855.22 490.23 o -1 1 1 492.25 421.80 15.75 o 1 1 1 11017.29 10244.90 358.60 o 3 1 1 18.80 78.75 8.95 o 5 1 1 6110.77 6478.66 284.71 o 7 1 1 96847.19 91476.23 3997.57 o 9 1 1 124.35 93.61 14.76 o 11 1 1 6979.72 6905.44 273.39 o 13 1 1 13.36 105.75 17.51 o 15 1 1 3971.82 4219.48 171.37 o 17 1 1 2239.28 2114.77 92.56 o 19 1 1 6484.48 6480.56 291.75 o 21 1 1 3333.00 3475.25 164.65 o 23 1 1 2467.96 2101.28 49.06 o 25 1 1 396.48 337.38 15.51 o 27 1 1 1963.48 1813.38 38.09 o 29 1 1 286.20 306.44 13.25 o 31 1 1 1022.40 1044.70 28.00 o 33 1 1 2653.08 2653.27 62.31 o 35 1 1 457.29 557.92 20.02 o 37 1 1 957.08 1071.65 31.64 o 39 1 1 4015.08 4053.30 95.84 o 41 1 1 28.11 13.90 14.08 o 43 1 1 141.99 147.78 15.59 o 45 1 1 344.99 287.36 19.96 o 47 1 1 167.61 176.05 24.25 o -48 2 1 1006.74 977.96 62.79 o -46 2 1 624.38 533.45 44.06 o -44 2 1 539.24 613.71 23.94 o -42 2 1 302.79 350.72 24.05 o -40 2 1 963.08 1026.44 30.51 o -38 2 1 8173.80 8479.15 206.04 o -36 2 1 1020.72 1100.53 35.43 o -34 2 1 13.44 50.40 12.44 o -32 2 1 1371.27 1377.83 40.16 o -30 2 1 6925.01 6704.66 160.66 o -28 2 1 127.15 169.21 11.63 o -26 2 1 6282.48 5628.75 129.38 o -24 2 1 242.39 288.14 12.62 o -22 2 1 172.05 206.35 11.43 o -20 2 1 5965.90 6097.60 274.09 o -18 2 1 9663.25 10112.69 364.22 o -16 2 1 272.30 289.16 24.37 o -14 2 1 19136.63 19512.85 695.28 o -12 2 1 52.81 41.83 15.06 o -10 2 1 9675.17 10132.62 362.78 o -8 2 1 1808.65 1854.39 71.14 o -6 2 1 25998.53 24842.20 881.14 o -4 2 1 771.64 617.66 22.86 o -2 2 1 12383.75 12191.46 420.92 o 0 2 1 150.99 262.58 17.29 o 2 2 1 29261.16 29164.08 934.57 o 4 2 1 72230.77 70553.42 2246.57 o 6 2 1 57996.58 58604.34 1920.32 o 8 2 1 2.99 21.21 14.62 o 10 2 1 996.21 1280.60 55.94 o 12 2 1 8209.61 8485.32 305.25 o 14 2 1 299.81 338.84 23.45 o 16 2 1 7067.09 7137.98 258.33 o 18 2 1 9253.60 9554.97 377.73 o 20 2 1 177.28 201.78 19.97 o 22 2 1 172.53 242.42 12.04 o 24 2 1 650.90 444.77 16.88 o 26 2 1 330.97 341.50 15.66 o 28 2 1 413.42 427.85 21.67 o 30 2 1 1110.77 1074.91 31.04 o 32 2 1 608.72 708.69 25.49 o 34 2 1 82.01 74.95 13.57 o 36 2 1 7933.21 8122.93 208.29 o 38 2 1 654.14 743.14 22.51 o 40 2 1 64.17 119.21 13.77 o 42 2 1 1076.70 1137.20 31.45 o 44 2 1 114.00 83.22 15.70 o 46 2 1 45.58 45.21 17.89 o -47 3 1 251.23 206.00 26.78 o -45 3 1 104.92 122.63 14.20 o -43 3 1 302.35 362.52 17.18 o -41 3 1 978.43 1039.48 35.15 o -39 3 1 9.24 -4.01 14.34 o -37 3 1 4474.52 4479.59 117.33 o -35 3 1 378.32 645.32 23.46 o -33 3 1 2182.73 2163.84 56.32 o -31 3 1 2379.63 2459.87 60.22 o -29 3 1 483.72 569.84 17.68 o -27 3 1 302.11 263.83 11.97 o -25 3 1 0.79 6.11 8.39 o -23 3 1 452.75 752.23 22.57 o -21 3 1 449.42 393.06 13.55 o -19 3 1 5234.22 5435.98 205.67 o -17 3 1 12399.47 13586.71 597.47 o -15 3 1 1885.26 1889.03 94.10 o -13 3 1 80.19 150.52 21.46 o -11 3 1 1361.21 1235.14 65.21 o -9 3 1 2126.01 2290.78 87.00 o -7 3 1 511.70 568.39 24.97 o -5 3 1 89.29 119.98 12.21 o -3 3 1 3302.34 3131.73 111.37 o -1 3 1 0.20 5.22 13.91 o 1 3 1 1011.95 931.15 41.84 o 3 3 1 6529.82 6301.91 240.10 o 5 3 1 6484.56 6805.58 225.75 o 7 3 1 376.26 390.82 20.90 o 9 3 1 34134.21 34695.28 1232.67 o 11 3 1 334.44 232.26 20.64 o 13 3 1 448.06 403.83 30.44 o 15 3 1 11963.36 12461.91 548.82 o 17 3 1 1019.26 1091.90 61.53 o 19 3 1 7726.54 7286.64 170.79 o 21 3 1 359.00 315.94 13.25 o 23 3 1 55.67 141.40 10.92 o 25 3 1 692.41 623.83 21.45 o 27 3 1 2655.45 2518.65 61.87 o 29 3 1 1978.46 2076.38 49.52 o 31 3 1 5021.94 4835.70 109.25 o 33 3 1 154.81 160.56 14.27 o 35 3 1 1273.80 1421.43 36.79 o 37 3 1 1471.16 1495.65 39.10 o 39 3 1 3225.28 3550.44 82.18 o 41 3 1 1005.61 1027.78 28.24 o 43 3 1 125.58 176.62 19.13 o 45 3 1 109.00 123.98 20.57 o -46 4 1 3.43 74.75 40.88 o -44 4 1 70.85 82.97 16.82 o -42 4 1 95.20 279.23 33.15 o -40 4 1 19.20 194.44 15.08 o -38 4 1 8.84 9.94 15.84 o -36 4 1 13.75 28.98 12.34 o -34 4 1 292.75 304.19 15.28 o -32 4 1 283.29 214.15 16.30 o -30 4 1 243.79 344.99 20.61 o -28 4 1 1681.26 1684.92 39.55 o -26 4 1 0.95 3.61 8.70 o -24 4 1 544.52 610.83 16.43 o -22 4 1 555.07 660.33 17.09 o -20 4 1 363.32 538.40 13.88 o -18 4 1 841.88 937.03 29.65 o -16 4 1 2415.60 2543.26 79.50 o -14 4 1 2800.02 2927.43 138.55 o -12 4 1 2307.90 2458.29 137.61 o -10 4 1 76.26 113.02 21.70 o -8 4 1 3721.44 3748.74 152.75 o -6 4 1 2954.53 3119.20 138.47 o -4 4 1 4965.46 5082.28 196.27 o -2 4 1 2935.02 3355.05 147.20 o 0 4 1 1180.13 1185.67 59.77 o 2 4 1 32.08 209.08 23.48 o 4 4 1 117.91 265.38 26.60 o 6 4 1 1338.18 1358.38 56.00 o 8 4 1 351.40 403.49 29.19 o 10 4 1 46.30 57.83 21.97 o 12 4 1 207.44 404.69 35.98 o 14 4 1 309.48 286.39 16.04 o 16 4 1 3956.69 3861.79 107.23 o 18 4 1 3225.43 3235.97 64.24 o 20 4 1 1511.75 1333.47 30.96 o 22 4 1 5.50 19.23 9.49 o 24 4 1 0.22 90.51 9.24 o 26 4 1 3261.67 3214.89 65.66 o 28 4 1 171.33 218.19 12.62 o 30 4 1 344.24 328.74 14.78 o 32 4 1 471.82 522.72 18.54 o 34 4 1 1120.52 1089.98 29.57 o 36 4 1 841.94 804.82 24.77 o 38 4 1 0.31 2.66 12.84 o 40 4 1 29.94 28.50 12.55 o 42 4 1 50.49 89.73 14.79 o 44 4 1 190.23 131.61 17.11 o -43 5 1 360.80 360.35 17.09 o -41 5 1 1084.70 1068.32 34.38 o -39 5 1 654.74 707.15 25.64 o -37 5 1 560.95 644.07 25.72 o -35 5 1 285.30 326.94 20.76 o -33 5 1 884.49 1067.05 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