#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/30/2103024.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_2103024_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.660 _cell_angle_beta 102.560 _cell_angle_gamma 90.230 _cell_length_a 9.2730 _cell_length_b 10.9190 _cell_length_c 21.2620 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file de5032ethanol90Ktrisup3.hkl _[local]_cod_data_source_block ethanol90Ktri #BEGIN Tags that were not found in dictionaries: _shelx_title ' k04114 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.02 _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 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 2360.75 2358.92 30.49 o 2 0 0 7956.55 7809.83 92.92 o 3 0 0 176.80 169.56 5.41 o 4 0 0 792.43 859.64 17.06 o 5 0 0 834.09 801.33 18.36 o 6 0 0 4.68 6.23 10.20 o 7 0 0 193.83 180.17 16.57 o 8 0 0 433.21 378.78 26.43 o 9 0 0 24.40 69.04 32.03 o 10 0 0 1.63 63.74 51.74 o -10 1 0 166.28 239.36 65.01 o -9 1 0 65.73 88.18 41.00 o -8 1 0 1.07 -20.80 36.97 o -7 1 0 312.30 308.98 15.24 o -6 1 0 399.81 382.71 14.42 o -5 1 0 785.87 724.81 22.95 o -4 1 0 1396.60 1427.93 28.85 o -3 1 0 770.63 752.29 24.22 o -2 1 0 3390.50 3439.53 85.41 o -1 1 0 140.08 116.02 3.61 o 0 1 0 0.04 0.00 2.55 o 1 1 0 2735.68 2562.84 37.86 o 2 1 0 7555.80 7552.08 172.10 o 3 1 0 1548.28 1539.52 21.41 o 4 1 0 87.53 81.91 5.41 o 5 1 0 49.57 51.82 6.12 o 6 1 0 583.08 573.67 19.83 o 7 1 0 857.01 911.31 32.45 o 8 1 0 70.81 57.13 18.87 o 9 1 0 29.88 24.78 35.12 o 10 1 0 311.41 296.11 57.47 o -10 2 0 22.22 -3.24 73.94 o -9 2 0 202.12 173.07 44.69 o -8 2 0 793.62 890.60 36.28 o -7 2 0 112.88 121.58 34.42 o -6 2 0 1417.18 1518.41 49.72 o -5 2 0 17.80 14.02 9.01 o -4 2 0 1407.33 1402.57 33.32 o -3 2 0 1.22 -2.55 4.24 o -2 2 0 21.96 24.82 3.82 o -1 2 0 8171.38 7838.24 107.17 o 0 2 0 7428.60 6890.65 85.41 o 1 2 0 25919.25 25110.30 374.79 o 2 2 0 13806.94 14034.78 281.73 o 3 2 0 632.06 637.95 21.67 o 4 2 0 306.79 249.22 17.85 o 5 2 0 287.80 270.26 12.75 o 6 2 0 97.02 116.02 19.83 o 7 2 0 72.13 48.44 16.23 o 8 2 0 16.68 20.12 23.55 o 9 2 0 115.65 57.92 34.43 o 10 2 0 28.61 69.02 35.92 o -10 3 0 4.19 -23.80 38.77 o -9 3 0 48.74 24.79 25.72 o -8 3 0 916.63 931.97 54.82 o -7 3 0 53.93 77.26 17.71 o -6 3 0 49.56 27.45 14.62 o -5 3 0 166.71 181.46 15.06 o -4 3 0 164.26 179.49 24.22 o -3 3 0 552.79 542.76 14.09 o -2 3 0 210.78 195.05 7.21 o -1 3 0 349.16 397.88 9.01 o 0 3 0 0.04 -3.61 3.61 o 1 3 0 924.18 817.19 12.62 o 2 3 0 75.51 57.68 8.92 o 3 3 0 617.00 592.21 20.40 o 4 3 0 74.18 64.90 4.73 o 5 3 0 46.01 30.03 39.52 o 6 3 0 18.62 2.27 15.93 o 7 3 0 745.25 743.65 49.72 o 8 3 0 856.63 905.84 56.09 o 9 3 0 20.11 37.56 35.37 o 10 3 0 190.24 124.57 48.57 o -10 4 0 63.64 131.55 51.36 o -9 4 0 606.89 647.39 42.43 o -8 4 0 62.57 42.56 23.23 o -7 4 0 214.36 210.26 22.05 o -6 4 0 186.64 179.98 19.59 o -5 4 0 300.64 277.47 22.48 o -4 4 0 471.01 469.10 24.22 o -3 4 0 98.18 128.30 10.20 o -2 4 0 27.76 29.66 6.12 o -1 4 0 1466.94 1452.13 23.44 o 0 4 0 8974.40 9231.86 178.47 o 1 4 0 24.05 18.87 10.20 o 2 4 0 1622.08 1650.09 28.68 o 3 4 0 7109.61 7659.42 122.38 o 4 4 0 2043.87 2148.05 68.84 o 5 4 0 25.38 14.45 4.90 o 6 4 0 38.84 10.06 26.77 o 7 4 0 171.23 209.32 26.33 o 8 4 0 1.51 -26.09 26.09 o 9 4 0 2.78 40.43 36.71 o 10 4 0 13.84 13.24 42.48 o -10 5 0 341.93 362.31 86.76 o -9 5 0 0.59 3.42 31.20 o -8 5 0 43.93 27.20 20.75 o -7 5 0 421.29 447.34 31.85 o -6 5 0 439.78 365.43 25.05 o -5 5 0 5.01 -5.10 7.21 o -4 5 0 196.55 186.65 16.57 o -3 5 0 698.45 711.02 29.32 o -2 5 0 1043.40 1052.88 48.44 o -1 5 0 123.65 151.72 15.30 o 0 5 0 0.75 -3.64 7.65 o 1 5 0 4429.85 4744.94 70.24 o 2 5 0 12.86 11.47 5.41 o 3 5 0 1225.54 1176.30 33.14 o 4 5 0 382.69 421.20 19.30 o 5 5 0 45.10 21.25 10.20 o 6 5 0 361.95 374.98 50.99 o 7 5 0 289.71 265.02 117.28 o 8 5 0 13.68 30.60 27.04 o 9 5 0 5.08 5.93 38.48 o -9 6 0 472.79 632.72 71.39 o -8 6 0 75.57 46.59 28.65 o -7 6 0 35.58 7.86 20.75 o -6 6 0 122.01 98.31 21.63 o -5 6 0 58.41 27.54 13.43 o -4 6 0 186.16 145.18 29.32 o -3 6 0 351.10 267.25 15.24 o -2 6 0 62.13 45.41 9.79 o -1 6 0 128.30 125.80 10.37 o 0 6 0 1772.97 1631.56 34.30 o 1 6 0 270.32 310.61 31.87 o 2 6 0 100.57 119.98 21.67 o 3 6 0 760.18 714.17 22.05 o 4 6 0 476.42 430.19 21.62 o 5 6 0 1313.84 1252.37 44.33 o 6 6 0 124.17 120.29 34.30 o 7 6 0 19.29 33.62 27.35 o 8 6 0 368.55 344.78 42.11 o 9 6 0 30.44 63.44 45.95 o -9 7 0 16.30 -17.60 82.86 o -8 7 0 248.93 193.67 41.49 o -7 7 0 32.21 42.74 35.84 o -6 7 0 178.61 194.83 24.57 o -5 7 0 517.39 468.82 38.24 o -4 7 0 371.30 346.31 22.05 o -3 7 0 0.04 2.91 12.24 o -2 7 0 1196.83 1272.95 36.28 o -1 7 0 153.72 128.55 13.12 o 0 7 0 1.76 -6.80 9.12 o 1 7 0 94.02 66.76 12.75 o 2 7 0 193.03 151.97 19.83 o 3 7 0 459.70 417.89 29.71 o 4 7 0 49.20 25.83 20.67 o 5 7 0 94.00 59.19 30.49 o 6 7 0 408.29 439.20 48.57 o 7 7 0 5.21 -3.91 28.05 o 8 7 0 3.17 -16.47 32.45 o -8 8 0 210.07 315.25 55.75 o -7 8 0 10.75 -14.08 34.43 o -6 8 0 2260.76 2184.93 91.97 o -5 8 0 864.22 933.70 61.19 o -4 8 0 330.70 288.34 22.62 o -3 8 0 442.06 419.88 30.60 o -2 8 0 27.67 19.55 15.06 o -1 8 0 538.21 577.61 25.87 o 0 8 0 1.04 2.55 21.67 o 1 8 0 705.85 711.66 22.80 o 2 8 0 20.96 0.25 22.95 o 3 8 0 288.46 221.14 25.24 o 4 8 0 130.24 122.97 24.29 o 5 8 0 259.37 233.58 34.21 o 6 8 0 55.09 62.87 31.69 o 7 8 0 127.46 162.68 54.51 o 8 8 0 34.70 26.77 45.07 o -7 9 0 132.60 156.01 49.43 o -6 9 0 54.61 57.95 44.27 o -5 9 0 34.23 3.58 44.62 o -4 9 0 9.53 13.39 26.77 o -3 9 0 22.42 0.78 20.21 o -2 9 0 83.94 91.52 19.12 o -1 9 0 584.67 609.38 28.54 o 0 9 0 0.01 3.06 13.43 o 1 9 0 979.22 939.30 39.82 o 2 9 0 1077.64 1075.03 58.64 o 3 9 0 721.49 715.39 43.16 o 4 9 0 1.47 -21.89 25.72 o 5 9 0 10.49 41.96 36.97 o 6 9 0 34.53 43.24 54.82 o 7 9 0 10.00 28.57 54.82 o -7 10 0 94.98 95.85 51.35 o -6 10 0 139.91 101.03 42.26 o -5 10 0 96.87 37.87 117.28 o -4 10 0 1551.08 1718.68 89.53 o -3 10 0 51.09 54.60 31.87 o -2 10 0 173.09 133.89 23.55 o -1 10 0 96.92 117.84 36.97 o 0 10 0 3.62 4.73 19.12 o 1 10 0 22.64 15.09 20.75 o 2 10 0 41.16 62.95 44.62 o 3 10 0 56.80 -11.68 27.55 o 4 10 0 21.60 -22.04 37.35 o 5 10 0 29.86 73.14 40.52 o 6 10 0 4.02 39.00 53.43 o -5 11 0 1.95 -13.90 58.64 o -4 11 0 36.45 34.05 65.64 o -3 11 0 192.70 234.10 40.97 o -2 11 0 472.07 515.20 73.94 o -1 11 0 19.27 22.08 36.66 o 0 11 0 5.81 2.39 27.35 o 1 11 0 23.93 -11.74 40.79 o 2 11 0 308.71 314.56 66.29 o 3 11 0 371.07 396.70 55.58 o 4 11 0 92.58 60.44 43.86 o 5 11 0 17.62 -1.17 38.00 o -4 12 0 336.28 366.18 61.71 o -3 12 0 715.80 833.28 80.31 o -2 12 0 67.72 42.29 53.54 o -1 12 0 71.56 150.66 39.17 o 0 12 0 0.32 27.94 44.14 o 1 12 0 20.59 57.28 37.24 o 2 12 0 7.67 12.00 42.82 o 3 12 0 13.24 48.25 55.98 o -3 -12 1 28.14 36.83 72.87 o -2 -12 1 59.57 155.34 62.46 o -1 -12 1 80.02 83.32 44.62 o 0 -12 1 4.50 -23.63 36.14 o 1 -12 1 1.75 -39.82 39.82 o 2 -12 1 32.53 51.31 34.86 o 3 -12 1 51.34 52.33 40.79 o 4 -12 1 85.92 32.10 50.38 o -5 -11 1 2.76 -47.55 47.55 o -4 -11 1 1.98 -29.51 41.65 o -3 -11 1 87.71 171.72 38.53 o -2 -11 1 353.84 311.17 42.11 o -1 -11 1 5.97 -20.73 27.55 o 0 -11 1 3.69 -15.56 26.09 o 1 -11 1 42.96 43.15 34.84 o 2 -11 1 40.80 61.06 35.92 o 3 -11 1 17.17 53.40 32.30 o 4 -11 1 8.41 5.59 42.11 o 5 -11 1 86.76 94.77 46.86 o -6 -10 1 20.30 -10.46 52.98 o -5 -10 1 127.56 129.30 52.11 o -4 -10 1 94.74 130.97 48.57 o -3 -10 1 401.71 369.50 51.74 o -2 -10 1 27.50 3.70 27.90 o -1 -10 1 46.14 43.85 22.48 o 0 -10 1 90.70 56.30 21.67 o 1 -10 1 42.23 18.77 17.71 o 2 -10 1 131.73 88.57 35.69 o 3 -10 1 206.50 197.05 34.11 o 4 -10 1 287.15 267.14 38.28 o 5 -10 1 136.03 151.46 43.76 o 6 -10 1 2.57 92.79 50.09 o 7 -10 1 147.78 114.13 67.56 o -7 -9 1 69.53 54.74 54.82 o -6 -9 1 355.86 407.57 57.37 o -5 -9 1 73.70 73.57 30.60 o -4 -9 1 42.49 32.29 33.14 o -3 -9 1 236.48 253.73 37.05 o -2 -9 1 94.10 77.10 26.09 o -1 -9 1 801.58 902.12 33.14 o 0 -9 1 7.49 2.93 36.97 o 1 -9 1 27.07 28.31 16.50 o 2 -9 1 464.55 534.19 28.54 o 3 -9 1 9.84 -8.29 17.76 o 4 -9 1 479.45 492.87 39.52 o 5 -9 1 4.76 15.07 58.64 o 6 -9 1 95.52 122.89 47.62 o 7 -9 1 43.22 65.17 67.56 o -8 -8 1 2.83 31.44 48.28 o -7 -8 1 209.21 218.46 49.80 o -6 -8 1 3.10 -6.31 34.74 o -5 -8 1 198.96 128.30 31.14 o -4 -8 1 170.05 140.15 22.48 o -3 -8 1 2.28 -1.58 18.87 o -2 -8 1 847.41 888.69 48.44 o -1 -8 1 642.52 666.96 25.87 o 0 -8 1 3808.45 4170.98 84.86 o 1 -8 1 468.71 426.41 22.29 o 2 -8 1 182.68 179.14 16.97 o 3 -8 1 2542.83 2608.48 66.73 o 4 -8 1 35.07 55.07 16.97 o 5 -8 1 1040.16 1090.87 48.32 o 6 -8 1 339.04 320.22 61.19 o 7 -8 1 197.40 136.91 42.29 o 8 -8 1 302.75 340.99 58.07 o -8 -7 1 14.02 -20.58 35.37 o -7 -7 1 50.72 29.00 53.54 o -6 -7 1 2.93 -24.19 31.14 o -5 -7 1 95.42 72.90 25.50 o -4 -7 1 2.46 -2.37 11.14 o -3 -7 1 353.22 352.80 18.00 o -2 -7 1 379.99 319.68 36.97 o -1 -7 1 232.74 215.26 16.97 o 0 -7 1 7.08 8.71 10.37 o 1 -7 1 59.93 68.11 13.12 o 2 -7 1 687.22 734.28 25.87 o 3 -7 1 638.42 654.54 24.48 o 4 -7 1 10.68 15.30 13.12 o 5 -7 1 544.09 564.31 50.99 o 6 -7 1 76.44 44.34 34.42 o 7 -7 1 46.63 33.97 37.98 o 8 -7 1 6.30 -9.95 34.36 o 9 -7 1 4.79 24.22 57.69 o -9 -6 1 67.22 115.37 42.82 o -8 -6 1 368.56 406.59 44.11 o -7 -6 1 3.31 1.42 24.29 o -6 -6 1 320.00 216.95 48.44 o -5 -6 1 789.39 808.21 56.09 o -4 -6 1 2.77 -5.10 15.30 o -3 -6 1 65.61 42.65 16.57 o -2 -6 1 918.64 988.25 33.14 o -1 -6 1 56.24 68.14 10.81 o 0 -6 1 273.72 289.37 20.40 o 1 -6 1 913.73 871.86 39.52 o 2 -6 1 438.17 407.27 17.06 o 3 -6 1 69.30 65.93 17.85 o 4 -6 1 2425.72 2557.94 104.53 o 5 -6 1 1246.68 1319.27 35.12 o 6 -6 1 268.61 287.64 28.18 o 7 -6 1 6.20 31.04 20.67 o 8 -6 1 75.53 93.45 34.99 o 9 -6 1 128.92 94.90 35.72 o -9 -5 1 23.55 50.32 35.84 o -8 -5 1 194.15 175.57 36.93 o -7 -5 1 83.37 61.73 29.71 o -6 -5 1 114.02 70.50 20.21 o -5 -5 1 40.18 28.33 7.03 o -4 -5 1 765.74 767.44 24.29 o -3 -5 1 24.72 21.67 7.21 o -2 -5 1 239.03 220.72 10.82 o -1 -5 1 49.84 56.83 8.92 o 0 -5 1 3.79 9.06 20.40 o 1 -5 1 45.26 38.92 7.21 o 2 -5 1 930.16 911.40 25.50 o 3 -5 1 381.47 417.85 16.57 o 4 -5 1 19.16 26.01 8.49 o 5 -5 1 7.36 3.40 12.75 o 6 -5 1 21.36 -1.27 16.57 o 7 -5 1 393.46 411.92 65.01 o 8 -5 1 534.44 481.60 35.12 o 9 -5 1 19.51 -13.97 45.89 o 10 -5 1 108.81 67.35 73.94 o -10 -4 1 5.65 5.84 48.38 o -9 -4 1 543.15 497.81 44.69 o -8 -4 1 203.99 171.37 34.25 o -7 -4 1 456.72 440.72 33.32 o -6 -4 1 19.17 32.78 19.12 o -5 -4 1 35.44 45.61 15.06 o -4 -4 1 166.79 172.75 8.85 o -3 -4 1 378.83 377.27 14.02 o -2 -4 1 301.17 331.45 10.82 o -1 -4 1 1839.68 1869.97 25.05 o 0 -4 1 4733.60 4471.27 146.60 o 1 -4 1 726.01 679.47 12.62 o 2 -4 1 1321.46 1407.73 23.89 o 3 -4 1 143.40 149.43 9.79 o 4 -4 1 3228.42 3447.24 59.41 o 5 -4 1 950.17 847.22 30.60 o 6 -4 1 230.20 207.56 19.59 o 7 -4 1 72.01 59.92 19.83 o 8 -4 1 264.91 310.02 29.38 o 9 -4 1 5.29 7.65 23.44 o 10 -4 1 46.60 106.01 58.95 o -10 -3 1 397.86 406.38 64.57 o -9 -3 1 558.74 636.78 56.12 o -8 -3 1 6.57 42.07 25.24 o -7 -3 1 683.93 714.85 41.35 o -6 -3 1 112.44 110.67 17.76 o -5 -3 1 729.02 824.62 31.85 o -4 -3 1 656.47 723.96 23.11 o -3 -3 1 597.99 600.92 15.24 o -2 -3 1 487.04 473.15 11.61 o -1 -3 1 362.79 419.72 11.47 o 0 -3 1 2.81 3.82 3.82 o 1 -3 1 2972.62 2955.22 38.73 o 2 -3 1 266.75 295.95 9.01 o 3 -3 1 2320.75 2496.04 57.37 o 4 -3 1 504.27 509.32 35.69 o 5 -3 1 1169.97 1227.57 32.45 o 6 -3 1 724.28 695.14 28.18 o 7 -3 1 74.33 70.00 19.59 o 8 -3 1 17.81 28.05 31.87 o 9 -3 1 27.74 22.10 23.89 o 10 -3 1 50.43 41.74 38.73 o -10 -2 1 5.19 -17.93 49.42 o -9 -2 1 72.72 106.55 37.24 o -8 -2 1 192.69 139.53 27.04 o -7 -2 1 634.02 597.95 39.52 o -6 -2 1 131.34 146.29 17.06 o -5 -2 1 14.81 5.56 9.79 o -4 -2 1 63.46 74.95 7.96 o -3 -2 1 1870.99 2093.51 57.37 o -2 -2 1 58.83 52.78 4.24 o -1 -2 1 8127.43 7798.51 97.15 o 0 -2 1 18806.96 17794.62 224.32 o 1 -2 1 924.43 916.25 26.77 o 2 -2 1 439.76 412.24 14.02 o 3 -2 1 598.90 559.07 29.32 o 4 -2 1 1764.33 1817.36 43.48 o 5 -2 1 2242.10 2350.95 55.07 o 6 -2 1 468.27 485.31 25.87 o 7 -2 1 90.53 101.77 21.24 o 8 -2 1 1234.39 1386.89 46.22 o 9 -2 1 102.07 76.56 33.32 o 10 -2 1 7.06 28.32 36.25 o -10 -1 1 1.54 -2.13 37.98 o -9 -1 1 114.25 137.68 56.09 o -8 -1 1 4.70 11.82 19.59 o -7 -1 1 622.85 556.23 39.52 o -6 -1 1 240.09 222.49 11.40 o -5 -1 1 38.18 24.04 7.65 o -4 -1 1 82.99 79.04 4.24 o -3 -1 1 200.44 191.36 6.37 o -2 -1 1 108.32 106.19 6.37 o -1 -1 1 117.04 90.81 2.55 o 0 -1 1 0.00 1.27 1.80 o 1 -1 1 3431.61 3328.89 50.79 o 2 -1 1 196.28 161.38 6.12 o 3 -1 1 25.23 27.27 4.24 o 4 -1 1 656.30 650.40 16.23 o 5 -1 1 11.36 -3.28 6.12 o 6 -1 1 52.22 52.55 9.01 o 7 -1 1 549.07 534.52 22.48 o 8 -1 1 413.81 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