#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103026.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_2103026_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 100.960 _cell_angle_gamma 90.000 _cell_length_a 41.5010 _cell_length_b 9.2760 _cell_length_c 10.9130 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file de5032acetone90Kmonosup5.hkl _[local]_cod_data_source_block acetone90Kmono #BEGIN Tags that were not found in dictionaries: _shelx_title ' k04113 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 325.19 _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 85.95 7.41 7.41 o 4 0 0 567.35 570.22 10.47 o 6 0 0 44952.73 44273.46 578.47 o 8 0 0 3077.45 3021.22 44.98 o 10 0 0 44514.73 43994.20 614.19 o 12 0 0 83121.14 82689.12 1106.31 o 14 0 0 4322.70 4237.38 93.80 o 16 0 0 815.60 787.68 23.70 o 18 0 0 15663.80 15618.29 221.75 o 20 0 0 0.59 25.58 18.96 o 22 0 0 2449.90 2455.28 64.18 o 24 0 0 20806.87 21689.69 358.47 o 26 0 0 4009.10 3799.86 112.68 o 28 0 0 3059.90 3263.87 85.05 o 30 0 0 9901.35 10107.89 208.59 o 32 0 0 8828.50 8996.53 308.55 o 34 0 0 1205.65 1221.48 89.15 o 36 0 0 6814.95 7191.73 193.72 o 38 0 0 4.12 102.26 80.31 o 40 0 0 76.28 75.87 98.74 o 42 0 0 1132.70 1172.55 108.27 o 44 0 0 1426.25 1329.24 133.32 o 46 0 0 353.90 191.82 107.31 o 48 0 0 2442.05 2021.85 251.63 o 1 1 0 9437.88 9604.50 104.75 o 3 1 0 8164.18 8055.16 78.38 o 5 1 0 6457.07 6466.88 59.51 o 7 1 0 1118.64 1162.07 291.44 o 9 1 0 80627.56 80503.59 812.39 o 11 1 0 12742.17 12356.90 885.73 o 13 1 0 249.85 532.00 193.11 o 15 1 0 2902.20 3128.37 38.59 o 17 1 0 194.51 157.12 21.84 o 19 1 0 1073.66 1100.62 139.66 o 21 1 0 2769.88 2736.07 101.90 o 23 1 0 10961.11 11904.88 815.89 o 25 1 0 153.28 234.27 91.92 o 27 1 0 771.22 869.53 200.95 o 29 1 0 2006.05 1624.75 493.81 o 31 1 0 190.76 234.89 90.50 o 33 1 0 4024.88 3948.63 108.78 o 35 1 0 1368.76 1755.07 418.28 o 37 1 0 2378.78 2454.97 150.35 o 39 1 0 468.01 380.37 53.86 o 41 1 0 373.60 474.99 166.74 o 43 1 0 375.08 402.57 75.58 o 45 1 0 35.88 115.40 83.95 o 47 1 0 80.06 16.40 98.83 o 0 2 0 563.13 540.69 10.47 o 2 2 0 31152.36 30500.40 905.68 o 4 2 0 11099.03 10519.71 483.12 o 6 2 0 11371.83 11505.62 107.27 o 8 2 0 942.84 844.10 146.08 o 10 2 0 0.55 22.05 7.85 o 12 2 0 1404.19 1617.28 244.41 o 14 2 0 2988.62 3598.46 252.25 o 16 2 0 2650.82 3296.95 470.30 o 18 2 0 27.99 537.43 107.60 o 20 2 0 81.79 25.52 22.09 o 22 2 0 1170.17 1004.32 36.34 o 24 2 0 550.22 658.69 149.64 o 26 2 0 489.36 410.77 49.88 o 28 2 0 159.78 136.91 27.36 o 30 2 0 217.31 220.09 123.99 o 32 2 0 11.52 17.25 52.02 o 34 2 0 369.85 456.93 114.80 o 36 2 0 116.67 345.37 131.83 o 38 2 0 374.06 213.62 48.36 o 40 2 0 152.23 174.08 104.38 o 42 2 0 2467.27 2420.51 146.08 o 44 2 0 310.29 243.03 73.19 o 46 2 0 2.13 3.91 98.96 o 1 3 0 15972.62 15385.89 534.43 o 3 3 0 642.45 715.01 14.01 o 5 3 0 13793.37 13709.41 252.96 o 7 3 0 8717.04 8805.31 81.04 o 9 3 0 1750.02 2019.13 327.07 o 11 3 0 34918.04 37141.86 1705.18 o 13 3 0 34108.14 37008.90 1547.71 o 15 3 0 2632.60 2987.77 518.75 o 17 3 0 7975.02 7946.79 89.34 o 19 3 0 1475.03 1482.12 158.90 o 21 3 0 4842.05 5073.64 141.80 o 23 3 0 726.02 669.62 255.10 o 25 3 0 1682.51 1513.13 99.76 o 27 3 0 416.68 384.55 51.15 o 29 3 0 1708.40 1605.07 98.88 o 31 3 0 961.80 968.14 208.78 o 33 3 0 245.89 416.58 136.10 o 35 3 0 785.05 841.28 87.65 o 37 3 0 610.63 627.10 56.45 o 39 3 0 121.01 115.99 58.10 o 41 3 0 2409.31 2604.40 163.89 o 43 3 0 251.05 150.85 89.51 o 45 3 0 2074.08 2021.26 134.97 o 0 4 0 9384.56 9052.59 138.23 o 2 4 0 67.64 44.52 14.94 o 4 4 0 3454.24 3548.74 48.45 o 6 4 0 5763.68 5269.69 555.09 o 8 4 0 1287.50 1377.59 151.78 o 10 4 0 1055.12 985.90 65.56 o 12 4 0 8566.15 8458.49 189.54 o 14 4 0 519.78 453.77 49.17 o 16 4 0 1866.50 1993.52 96.91 o 18 4 0 9035.16 9251.98 650.58 o 20 4 0 4396.83 4424.46 261.51 o 22 4 0 8497.15 9034.09 293.58 o 24 4 0 13409.47 14936.58 1240.59 o 26 4 0 107.85 74.18 32.95 o 28 4 0 821.74 784.43 77.67 o 30 4 0 4044.81 4205.49 204.51 o 32 4 0 2226.31 2201.46 208.78 o 34 4 0 0.50 33.78 48.26 o 36 4 0 259.95 426.34 185.98 o 38 4 0 1283.48 1473.79 280.75 o 40 4 0 337.16 316.17 120.42 o 42 4 0 3898.39 4307.76 565.78 o 44 4 0 3042.65 2689.93 149.64 o 1 5 0 11.54 15.18 18.29 o 3 5 0 743.67 692.99 22.03 o 5 5 0 3702.81 3419.07 282.18 o 7 5 0 1095.78 1217.62 295.00 o 9 5 0 3973.08 3965.75 352.72 o 11 5 0 450.31 498.13 21.86 o 13 5 0 2734.71 2656.17 184.56 o 15 5 0 213.48 253.29 72.68 o 17 5 0 4.92 71.80 23.29 o 19 5 0 3897.30 3929.82 113.27 o 21 5 0 1039.06 1021.37 63.97 o 23 5 0 4495.94 4548.58 461.75 o 25 5 0 433.95 668.27 213.77 o 27 5 0 1223.38 981.48 189.54 o 29 5 0 4697.68 4380.72 693.33 o 31 5 0 273.36 228.22 53.05 o 33 5 0 184.90 149.54 55.68 o 35 5 0 45.70 31.99 55.63 o 37 5 0 57.30 80.09 61.35 o 39 5 0 1095.15 1401.92 258.66 o 41 5 0 6.65 4.32 81.05 o 43 5 0 25.68 -20.61 106.48 o 0 6 0 3197.64 3517.37 93.80 o 2 6 0 12.96 31.26 35.63 o 4 6 0 156.55 154.87 20.54 o 6 6 0 23.97 8.50 23.85 o 8 6 0 2855.77 2997.21 58.26 o 10 6 0 4.53 18.78 20.94 o 12 6 0 52.97 34.69 21.64 o 14 6 0 1847.97 1798.53 48.45 o 16 6 0 2076.58 2031.76 366.97 o 18 6 0 70.26 254.70 44.18 o 20 6 0 8759.47 9127.58 250.11 o 22 6 0 1165.88 1147.13 74.82 o 24 6 0 2025.45 2036.43 84.08 o 26 6 0 328.10 322.89 66.80 o 28 6 0 1527.91 1268.10 180.28 o 30 6 0 168.05 281.08 72.73 o 32 6 0 287.32 210.95 73.07 o 34 6 0 2.43 -34.98 68.23 o 36 6 0 91.98 120.21 70.67 o 38 6 0 330.52 298.34 93.25 o 40 6 0 105.44 -24.05 88.22 o 1 7 0 546.82 489.22 35.89 o 3 7 0 69.64 96.38 51.31 o 5 7 0 582.01 480.62 43.47 o 7 7 0 981.09 984.00 139.66 o 9 7 0 97.17 92.77 69.12 o 11 7 0 4692.52 4976.45 146.76 o 13 7 0 7.69 33.33 27.08 o 15 7 0 1374.33 1254.48 94.06 o 17 7 0 4575.44 4826.92 224.79 o 19 7 0 1852.14 1887.14 473.86 o 21 7 0 1241.22 1317.72 212.35 o 23 7 0 452.11 499.13 108.31 o 25 7 0 14.86 33.46 56.71 o 27 7 0 1474.89 1290.41 79.82 o 29 7 0 1436.91 1322.90 104.04 o 31 7 0 542.59 808.16 196.67 o 33 7 0 939.89 1138.89 191.68 o 35 7 0 86.73 -99.68 99.68 o 37 7 0 20.75 32.59 102.10 o 0 8 0 8790.07 8563.40 214.75 o 2 8 0 1910.33 1844.88 64.51 o 4 8 0 1382.34 1747.42 484.55 o 6 8 0 12264.08 12713.40 1001.88 o 8 8 0 2056.25 1843.30 246.55 o 10 8 0 2133.60 2547.09 577.90 o 12 8 0 1227.88 1205.47 282.89 o 14 8 0 61.84 108.73 48.03 o 16 8 0 513.87 485.29 75.25 o 18 8 0 9.26 144.16 77.96 o 20 8 0 172.77 202.72 56.20 o 22 8 0 1544.82 1539.25 83.50 o 24 8 0 1016.27 1126.91 141.80 o 26 8 0 1394.52 1217.75 105.70 o 28 8 0 82.28 116.90 78.61 o 30 8 0 473.33 597.56 133.96 o 32 8 0 364.84 264.67 90.64 o 1 9 0 830.90 730.67 98.33 o 3 9 0 80.37 201.27 61.07 o 5 9 0 6.63 -0.10 58.54 o 7 9 0 195.72 149.06 62.79 o 9 9 0 73.92 80.42 61.06 o 11 9 0 666.20 685.95 71.05 o 13 9 0 2400.17 2631.94 299.28 o 15 9 0 53.86 -27.54 60.51 o 17 9 0 50.28 13.64 61.51 o 19 9 0 20.30 85.26 74.03 o 21 9 0 546.74 726.17 192.39 o 23 9 0 512.29 581.77 146.79 o 25 9 0 541.69 459.78 168.17 o 27 9 0 754.03 1016.45 106.85 o 0 10 0 1863.58 1600.01 246.84 o 2 10 0 980.55 1216.50 221.61 o 4 10 0 1437.44 1336.80 104.04 o 6 10 0 123.20 84.67 75.17 o 8 10 0 2.76 3.07 72.11 o 10 10 0 3.27 46.80 73.59 o 12 10 0 66.36 30.84 70.88 o 14 10 0 338.87 301.19 76.27 o 16 10 0 1.53 -92.27 92.27 o 18 10 0 79.69 117.66 99.34 o 20 10 0 391.54 446.51 96.20 o 1 11 0 256.94 298.76 95.82 o 3 11 0 204.34 208.85 100.27 o -47 1 1 427.06 330.95 126.29 o -45 1 1 786.79 602.57 136.89 o -43 1 1 0.14 27.00 67.16 o -41 1 1 2624.66 2677.73 116.00 o -39 1 1 17.21 -23.35 44.57 o -37 1 1 2112.54 2282.11 161.04 o -35 1 1 1018.83 1554.87 360.56 o -33 1 1 1864.47 1939.47 321.37 o -31 1 1 1919.57 1986.87 381.94 o -29 1 1 2415.00 2448.95 773.85 o -27 1 1 3127.87 3082.36 500.23 o -25 1 1 108.53 114.36 34.92 o -23 1 1 2383.69 2390.88 84.38 o -21 1 1 13287.43 13824.46 227.31 o -19 1 1 1.93 77.23 16.39 o -17 1 1 19123.35 19821.55 1321.82 o -15 1 1 43740.77 45669.86 4256.19 o -13 1 1 879.14 1393.88 528.02 o -11 1 1 13987.21 13884.76 1121.59 o -9 1 1 65565.30 64382.06 1507.09 o -7 1 1 47777.71 45416.02 1005.44 o -5 1 1 11477.71 10974.46 101.07 o -3 1 1 13503.86 13357.11 206.65 o -1 1 1 574.83 426.24 61.99 o 1 1 1 10433.83 10288.22 186.69 o 3 1 1 44.82 84.27 17.10 o 5 1 1 5830.89 5479.08 1247.00 o 7 1 1 93720.33 92874.09 835.04 o 9 1 1 114.10 104.06 6.46 o 11 1 1 6526.19 6556.64 505.21 o 13 1 1 41.53 161.26 32.78 o 15 1 1 4228.89 4042.60 775.28 o 17 1 1 1941.28 2057.35 569.34 o 19 1 1 5703.93 6236.89 748.20 o 21 1 1 3211.02 3312.88 46.24 o 23 1 1 2219.30 2055.31 79.81 o 25 1 1 300.89 264.15 44.89 o 27 1 1 1822.52 1712.76 45.60 o 29 1 1 258.90 300.73 85.51 o 31 1 1 898.39 857.41 252.25 o 33 1 1 2348.90 2678.47 530.87 o 35 1 1 417.95 499.16 198.09 o 37 1 1 801.56 747.97 57.67 o 39 1 1 3384.72 3469.88 153.92 o 41 1 1 26.66 -74.57 91.21 o 43 1 1 91.76 98.41 68.72 o 45 1 1 363.85 100.82 108.91 o 47 1 1 163.85 52.74 94.65 o -48 2 1 849.34 456.57 120.97 o -46 2 1 589.73 559.97 100.37 o -44 2 1 431.91 509.60 89.15 o -42 2 1 245.10 232.49 58.92 o -40 2 1 822.73 773.60 185.98 o -38 2 1 7242.43 7883.83 614.24 o -36 2 1 886.97 920.35 176.01 o -34 2 1 9.31 18.01 36.36 o -32 2 1 1275.21 1214.28 212.35 o -30 2 1 6039.17 6271.77 413.29 o -28 2 1 158.21 166.87 49.88 o -26 2 1 5864.59 5446.03 871.48 o -24 2 1 198.18 412.05 102.61 o -22 2 1 146.36 230.28 48.66 o -20 2 1 5345.28 5499.79 760.31 o -18 2 1 9182.07 9387.44 694.76 o -16 2 1 254.56 259.81 63.42 o -14 2 1 18204.52 19142.42 916.37 o -12 2 1 37.52 17.46 8.66 o -10 2 1 9220.03 9889.98 90.02 o -8 2 1 1419.98 1434.81 264.36 o -6 2 1 25428.52 25040.40 874.33 o -4 2 1 749.01 604.03 36.34 o -2 2 1 12285.97 12122.92 1063.16 o 0 2 1 179.70 543.57 184.56 o 2 2 1 29640.62 29321.70 1100.92 o 4 2 1 70767.13 68650.23 1049.62 o 6 2 1 56553.44 58590.06 1732.26 o 8 2 1 25.27 28.73 9.01 o 10 2 1 898.05 1269.56 91.21 o 12 2 1 7393.89 7926.48 406.88 o 14 2 1 237.32 358.53 106.89 o 16 2 1 6758.65 6917.56 548.68 o 18 2 1 8696.21 9255.70 999.74 o 20 2 1 146.74 211.42 52.73 o 22 2 1 178.16 333.52 85.51 o 24 2 1 430.84 352.77 25.30 o 26 2 1 323.32 244.71 35.63 o 28 2 1 296.99 252.63 34.92 o 30 2 1 1011.02 772.64 80.52 o 32 2 1 571.87 547.05 41.89 o 34 2 1 42.76 43.71 39.38 o 36 2 1 6919.58 7144.85 288.59 o 38 2 1 611.64 582.48 58.15 o 40 2 1 24.67 80.21 61.28 o 42 2 1 929.85 919.09 149.64 o 44 2 1 129.05 -10.32 80.61 o 46 2 1 10.15 55.03 107.47 o -47 3 1 206.20 78.31 107.07 o -45 3 1 65.86 137.89 98.07 o -43 3 1 266.24 332.23 99.76 o -41 3 1 852.06 827.26 143.23 o -39 3 1 23.43 47.77 53.67 o -37 3 1 4166.96 3959.65 863.64 o -35 3 1 274.11 841.84 296.43 o -33 3 1 1929.87 1973.57 473.86 o -31 3 1 2088.42 2725.26 627.16 o -29 3 1 396.10 736.25 260.09 o -27 3 1 228.27 197.92 27.72 o -25 3 1 1.30 1.53 22.03 o -23 3 1 499.81 734.65 161.04 o -21 3 1 369.70 392.43 37.75 o -19 3 1 4438.22 4868.39 546.54 o -17 3 1 12474.71 12542.74 1633.93 o -15 3 1 1477.18 1550.97 124.70 o -13 3 1 133.10 224.54 61.28 o -11 3 1 1469.63 1261.05 180.28 o -9 3 1 2522.30 2493.62 112.59 o -7 3 1 582.60 553.36 14.96 o -5 3 1 90.73 131.56 10.19 o -3 3 1 2904.64 2889.12 154.63 o -1 3 1 1.20 39.72 12.89 o 1 3 1 849.41 810.39 54.87 o 3 3 1 6316.77 6173.14 65.20 o 5 3 1 6414.23 6873.33 352.01 o 7 3 1 315.58 610.82 228.02 o 9 3 1 32509.32 34272.70 1955.30 o 11 3 1 349.42 269.67 27.79 o 13 3 1 313.81 382.75 104.75 o 15 3 1 11746.42 12110.26 115.81 o 17 3 1 942.45 958.26 84.08 o 19 3 1 7027.17 7548.84 407.59 o 21 3 1 298.74 227.21 83.37 o 23 3 1 52.05 170.58 101.90 o 25 3 1 567.57 551.01 94.06 o 27 3 1 2451.13 2192.67 116.66 o 29 3 1 1849.39 1759.50 252.25 o 31 3 1 4666.78 4152.62 662.69 o 33 3 1 120.74 109.15 44.28 o 35 3 1 1301.53 1556.72 448.92 o 37 3 1 1489.83 1468.73 382.65 o 39 3 1 2905.80 3026.56 118.29 o 41 3 1 869.63 804.88 75.36 o 43 3 1 97.02 163.47 109.74 o 45 3 1 57.12 92.74 117.42 o -44 4 1 77.06 168.31 97.11 o -42 4 1 115.38 323.65 84.08 o -40 4 1 10.97 301.33 87.65 o -38 4 1 13.34 -25.60 60.31 o -36 4 1 17.35 123.91 54.04 o -34 4 1 249.16 265.03 114.72 o -32 4 1 194.10 181.80 41.20 o -30 4 1 237.10 191.68 46.27 o -28 4 1 1469.82 1417.98 238.00 o -26 4 1 1.97 68.94 32.98 o -24 4 1 453.00 669.86 132.54 o -22 4 1 518.45 1004.18 287.17 o -20 4 1 459.24 849.47 252.96 o -18 4 1 893.13 1002.89 168.17 o -16 4 1 2446.04 2523.72 179.57 o -14 4 1 2639.26 2696.43 140.38 o -12 4 1 2175.34 2511.38 671.96 o -10 4 1 65.34 295.10 91.21 o -8 4 1 3822.00 3921.46 41.66 o -6 4 1 2890.88 3126.22 373.39 o -4 4 1 4958.08 5131.78 756.04 o -2 4 1 2818.19 3024.89 314.24 o 0 4 1 954.63 1195.29 148.93 o 2 4 1 52.83 565.52 119.00 o 4 4 1 131.78 489.65 140.38 o 6 4 1 1287.43 1377.55 306.41 o 8 4 1 377.99 478.25 102.61 o 10 4 1 31.90 123.80 45.60 o 12 4 1 217.99 807.22 230.16 o 14 4 1 259.93 361.19 93.35 o 16 4 1 3972.34 3920.58 188.83 o 18 4 1 3312.17 3460.65 671.24 o 20 4 1 1401.12 1256.56 87.65 o 22 4 1 8.61 -19.51 29.20 o 24 4 1 2.03 217.05 67.69 o 26 4 1 3219.13 3019.88 169.59 o 28 4 1 218.16 191.43 46.56 o 30 4 1 337.21 391.07 136.10 o 32 4 1 439.61 381.18 168.88 o 34 4 1 1070.60 914.50 85.17 o 36 4 1 715.12 810.51 162.47 o 38 4 1 0.82 48.87 66.27 o 40 4 1 14.45 8.19 63.18 o 42 4 1 50.91 104.21 111.87 o 44 4 1 213.98 -90.64 108.02 o -43 5 1 312.91 304.57 108.55 o -41 5 1 922.98 740.02 175.83 o -39 5 1 603.80 511.89 164.43 o -37 5 1 553.03 552.35 70.22 o -35 5 1 205.39 152.87 59.05 o -33 5 1 777.84 1048.72 152.49 o -31 5 1 672.50 636.29 56.51 o -29 5 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