#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2100341.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_2100341_Fobs loop_ _publ_author_name 'Hao, Xiang' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; The unusual phases of anhydrous and hydrated pinacol ; _journal_coeditor_code WS5034 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 689 _journal_page_last 699 _journal_volume 61 _journal_year 2005 _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 90.924 _cell_angle_gamma 90.000 _cell_length_a 16.3330 _cell_length_b 16.1450 _cell_length_c 10.9160 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file ws5034k03278sup3.hkl _[local]_cod_data_source_block k03278 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k03278 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 227.67 _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 16019.69 14971.85 290.05 o 4 0 0 5595.98 5357.78 106.56 o 6 0 0 14491.66 15463.83 282.00 o 8 0 0 369.66 246.07 7.80 o 10 0 0 10478.66 10983.71 200.40 o 12 0 0 887.41 862.65 59.73 o 14 0 0 4463.57 4751.44 144.65 o 16 0 0 57.30 87.11 18.82 o 18 0 0 674.89 662.96 70.86 o 20 0 0 262.50 332.67 35.44 o 1 1 0 2.15 11.52 1.13 o 3 1 0 18620.76 17138.62 182.59 o 5 1 0 2292.08 2265.57 27.51 o 7 1 0 5362.64 5817.11 71.01 o 9 1 0 76.15 101.29 4.40 o 11 1 0 2988.74 2898.41 52.02 o 13 1 0 1653.53 1611.52 45.98 o 15 1 0 486.70 449.30 17.24 o 17 1 0 165.78 143.76 16.48 o 19 1 0 29.75 33.04 24.01 o 21 1 0 338.63 412.00 34.49 o 0 2 0 22746.02 21642.56 294.16 o 2 2 0 18780.87 17430.20 207.71 o 4 2 0 678.47 668.22 8.01 o 6 2 0 119.56 149.53 3.57 o 8 2 0 1964.60 2163.39 26.94 o 10 2 0 1296.27 1204.04 18.55 o 12 2 0 924.54 891.55 18.22 o 14 2 0 156.35 125.54 6.97 o 16 2 0 77.09 92.70 14.20 o 18 2 0 613.98 644.48 31.53 o 20 2 0 7.25 -6.75 17.02 o 1 3 0 5328.30 5101.47 52.73 o 3 3 0 8330.04 8094.81 98.19 o 5 3 0 451.17 476.50 6.41 o 7 3 0 6105.40 6277.54 69.62 o 9 3 0 0.01 0.67 4.73 o 11 3 0 2182.53 1987.30 36.03 o 13 3 0 1387.90 1371.13 33.98 o 15 3 0 10.15 15.19 8.33 o 17 3 0 790.03 841.02 38.56 o 19 3 0 503.66 557.81 30.67 o 0 4 0 24651.48 23248.46 358.78 o 2 4 0 43.24 41.38 2.20 o 4 4 0 558.57 520.48 8.01 o 6 4 0 598.04 750.72 10.99 o 8 4 0 1060.87 1040.58 14.43 o 10 4 0 1665.23 1697.06 28.20 o 12 4 0 475.92 498.77 20.63 o 14 4 0 394.90 354.00 13.60 o 16 4 0 61.73 79.18 16.91 o 18 4 0 104.86 138.64 27.98 o 20 4 0 7.95 3.60 17.85 o 1 5 0 456.11 422.69 6.17 o 3 5 0 18.50 24.22 2.54 o 5 5 0 926.44 955.22 13.85 o 7 5 0 511.78 453.86 7.57 o 9 5 0 849.06 827.17 16.98 o 11 5 0 1537.12 1585.50 32.45 o 13 5 0 218.87 233.52 11.55 o 15 5 0 14.28 27.06 19.35 o 17 5 0 19.23 21.47 17.48 o 19 5 0 362.46 426.15 33.17 o 0 6 0 10838.46 10436.54 158.81 o 2 6 0 9921.75 10082.50 105.09 o 4 6 0 0.01 16.51 2.87 o 6 6 0 206.96 226.21 5.62 o 8 6 0 736.37 825.72 11.82 o 10 6 0 311.10 343.86 9.81 o 12 6 0 3146.40 3156.75 59.81 o 14 6 0 122.17 76.31 10.91 o 16 6 0 178.08 179.47 17.02 o 18 6 0 774.44 870.38 52.42 o 20 6 0 1.69 -9.31 20.67 o 1 7 0 2358.43 2404.21 24.51 o 3 7 0 2207.30 2164.27 22.82 o 5 7 0 0.00 3.73 2.84 o 7 7 0 1751.66 1982.65 29.41 o 9 7 0 668.52 622.22 12.44 o 11 7 0 47.18 45.37 5.57 o 13 7 0 115.52 121.62 13.85 o 15 7 0 76.24 82.71 16.12 o 17 7 0 21.95 41.75 16.34 o 19 7 0 157.01 142.69 20.30 o 0 8 0 17303.19 17531.54 284.05 o 2 8 0 5790.73 5890.69 63.71 o 4 8 0 1811.16 1809.63 21.65 o 6 8 0 4323.89 4451.08 59.78 o 8 8 0 76.50 62.42 4.54 o 10 8 0 75.33 82.97 6.19 o 12 8 0 792.91 741.79 19.88 o 14 8 0 45.08 53.11 9.48 o 16 8 0 3.21 -3.26 13.30 o 18 8 0 0.00 15.45 17.58 o 1 9 0 284.30 362.06 6.32 o 3 9 0 358.52 392.01 10.48 o 5 9 0 303.14 318.29 13.36 o 7 9 0 468.92 438.69 10.38 o 9 9 0 249.73 259.52 8.07 o 11 9 0 513.62 503.67 14.15 o 13 9 0 202.82 170.36 13.93 o 15 9 0 168.10 140.19 19.69 o 17 9 0 47.35 61.84 29.48 o 19 9 0 860.17 982.63 44.61 o 0 10 0 4101.44 4452.04 92.94 o 2 10 0 2.84 2.03 2.05 o 4 10 0 3575.93 3609.84 51.67 o 6 10 0 5118.75 5220.01 78.06 o 8 10 0 208.32 192.76 7.78 o 10 10 0 630.21 558.51 19.95 o 12 10 0 71.89 76.06 9.40 o 14 10 0 19.61 0.10 10.87 o 16 10 0 149.67 143.97 19.30 o 18 10 0 393.79 399.13 27.31 o 1 11 0 1577.20 1614.86 30.05 o 3 11 0 140.34 98.16 5.24 o 5 11 0 1161.21 1003.68 23.70 o 7 11 0 1429.48 1455.50 28.29 o 9 11 0 928.70 1032.90 30.65 o 11 11 0 340.89 333.67 14.40 o 13 11 0 64.97 58.86 11.84 o 15 11 0 132.59 116.88 16.35 o 17 11 0 139.94 189.17 41.27 o 0 12 0 1213.10 1246.51 37.95 o 2 12 0 16.11 19.51 6.59 o 4 12 0 592.10 567.08 17.64 o 6 12 0 419.01 417.57 11.11 o 8 12 0 1825.54 1843.97 35.78 o 10 12 0 150.09 158.77 14.20 o 12 12 0 3.38 0.93 11.16 o 14 12 0 0.65 -7.92 13.58 o 16 12 0 10.98 17.95 20.67 o 1 13 0 218.01 225.05 14.93 o 3 13 0 33.00 31.08 4.98 o 5 13 0 489.15 501.71 13.92 o 7 13 0 403.05 426.58 16.21 o 9 13 0 0.33 0.53 11.83 o 11 13 0 210.70 165.79 13.76 o 13 13 0 81.08 90.03 14.34 o 15 13 0 8.87 20.86 18.65 o 0 14 0 1107.33 1285.12 42.68 o 2 14 0 41.36 29.17 8.28 o 4 14 0 1483.15 1552.64 33.31 o 6 14 0 2376.78 2497.58 48.61 o 8 14 0 1056.84 1076.60 28.46 o 10 14 0 134.87 103.73 12.17 o 12 14 0 228.95 226.43 15.75 o 14 14 0 317.76 327.09 25.49 o 1 15 0 1834.83 1849.74 58.32 o 3 15 0 130.87 140.03 15.70 o 5 15 0 343.95 314.38 14.36 o 7 15 0 71.82 69.19 10.33 o 9 15 0 14.30 14.33 19.10 o 11 15 0 65.16 46.66 12.37 o 13 15 0 4.80 9.78 15.76 o 0 16 0 983.02 884.24 40.06 o 2 16 0 506.61 547.79 20.58 o 4 16 0 265.82 275.23 17.02 o 6 16 0 1.42 -0.91 9.08 o 8 16 0 723.84 733.33 29.31 o 10 16 0 0.03 -16.06 16.06 o 12 16 0 35.25 26.03 14.62 o 1 17 0 14.76 23.29 12.71 o 3 17 0 21.03 13.24 10.04 o 5 17 0 18.23 18.38 11.83 o 7 17 0 45.77 47.66 15.04 o 9 17 0 65.75 59.39 17.49 o 11 17 0 103.28 98.30 19.44 o 0 18 0 50.15 20.28 16.84 o 2 18 0 25.11 -3.48 15.32 o 4 18 0 85.78 115.44 15.31 o 6 18 0 324.47 385.19 40.79 o 8 18 0 61.77 65.07 19.01 o 10 18 0 15.81 7.66 15.80 o 1 19 0 0.64 6.30 12.11 o 3 19 0 2.08 19.95 14.51 o 5 19 0 353.16 340.28 27.88 o 7 19 0 54.31 101.65 25.62 o 0 20 0 18.81 26.94 23.43 o 2 20 0 23.81 -19.68 19.68 o 4 20 0 206.59 250.61 37.26 o 6 20 0 23.46 79.38 86.67 o -21 1 1 3.40 -14.10 16.91 o -19 1 1 1.09 21.34 14.91 o -17 1 1 30.62 37.94 13.13 o -15 1 1 1725.28 1804.18 42.73 o -13 1 1 3401.27 3374.49 52.53 o -11 1 1 1.79 0.88 4.36 o -9 1 1 112.38 115.12 6.42 o -7 1 1 56.12 91.22 4.13 o -5 1 1 4321.02 4256.81 51.47 o -3 1 1 23494.90 22272.92 250.24 o -1 1 1 11982.29 11176.46 129.80 o 1 1 1 2673.28 2463.42 24.59 o 3 1 1 12694.71 12033.24 123.41 o 5 1 1 1085.60 1028.15 11.65 o 7 1 1 854.74 874.59 11.09 o 9 1 1 1321.61 1489.56 20.22 o 11 1 1 386.37 441.69 13.39 o 13 1 1 9247.05 9359.51 138.19 o 15 1 1 2944.26 2945.95 73.77 o 17 1 1 50.84 61.29 14.81 o 19 1 1 117.80 139.14 21.44 o 21 1 1 403.38 508.61 86.20 o -20 2 1 572.92 585.17 30.44 o -18 2 1 99.09 78.40 14.36 o -16 2 1 1539.14 1489.66 34.95 o -14 2 1 7.66 2.95 8.11 o -12 2 1 3125.97 3075.44 52.21 o -10 2 1 3219.60 3500.31 52.87 o -8 2 1 1458.46 1546.64 20.06 o -6 2 1 11522.16 11533.91 120.01 o -4 2 1 5199.00 5011.53 59.38 o -2 2 1 8809.00 8218.15 85.24 o 0 2 1 26555.43 24724.39 255.03 o 2 2 1 37994.59 34794.40 376.68 o 4 2 1 5100.12 4812.94 47.44 o 6 2 1 4235.39 4564.66 45.64 o 8 2 1 1391.35 1316.65 18.43 o 10 2 1 133.61 126.86 4.54 o 12 2 1 729.65 742.11 14.63 o 14 2 1 12.64 22.57 8.79 o 16 2 1 696.79 756.06 27.59 o 18 2 1 3.42 -1.79 14.20 o 20 2 1 236.22 236.94 33.74 o -19 3 1 406.50 416.38 29.92 o -17 3 1 149.53 171.79 23.78 o -15 3 1 145.55 131.68 11.66 o -13 3 1 436.47 406.79 11.83 o -11 3 1 962.92 902.44 15.94 o -9 3 1 283.56 277.31 13.52 o -7 3 1 11198.31 11796.09 135.78 o -5 3 1 4725.44 4866.12 53.28 o -3 3 1 7389.04 6981.24 75.67 o -1 3 1 26639.57 24418.47 227.20 o 1 3 1 32.70 30.31 2.54 o 3 3 1 4601.23 4504.82 50.53 o 5 3 1 4760.53 4844.01 49.95 o 7 3 1 8764.36 9142.57 93.27 o 9 3 1 1177.71 1342.32 23.51 o 11 3 1 449.32 493.05 11.53 o 13 3 1 134.79 146.77 5.08 o 15 3 1 12.50 6.36 7.62 o 17 3 1 56.87 78.48 15.75 o 19 3 1 86.92 77.95 21.49 o -20 4 1 16.99 4.95 20.39 o -18 4 1 72.19 107.42 16.66 o -16 4 1 188.66 194.46 13.68 o -14 4 1 847.59 829.14 29.57 o -12 4 1 2277.88 2360.89 39.70 o -10 4 1 0.02 -1.55 14.17 o -8 4 1 7.24 4.69 1.66 o -6 4 1 20025.09 20919.11 230.33 o -4 4 1 11400.34 11184.07 125.33 o -2 4 1 7428.30 7452.30 74.60 o 0 4 1 4260.04 3990.86 36.87 o 2 4 1 28.61 22.63 2.20 o 4 4 1 7847.72 8195.49 84.82 o 6 4 1 8525.12 8931.86 93.01 o 8 4 1 745.48 745.61 10.71 o 10 4 1 1386.06 1557.29 26.08 o 12 4 1 71.98 74.85 7.44 o 14 4 1 229.09 238.47 11.74 o 16 4 1 76.94 65.13 15.10 o 18 4 1 89.54 67.09 18.51 o 20 4 1 1869.65 2110.18 114.57 o -19 5 1 303.00 281.69 24.85 o -17 5 1 0.90 4.40 13.88 o -15 5 1 107.62 102.45 10.96 o -13 5 1 0.60 -3.75 6.91 o -11 5 1 387.06 367.77 35.61 o -9 5 1 208.36 203.67 7.15 o -7 5 1 271.06 296.56 6.67 o -5 5 1 843.79 938.13 13.08 o -3 5 1 816.23 853.25 11.16 o -1 5 1 4216.44 4022.52 38.85 o 1 5 1 4501.45 4544.59 46.02 o 3 5 1 27.42 41.70 2.52 o 5 5 1 529.26 468.87 6.67 o 7 5 1 679.97 748.05 9.82 o 9 5 1 1091.84 1189.98 17.99 o 11 5 1 47.18 40.97 5.24 o 13 5 1 727.15 646.31 20.44 o 15 5 1 260.65 220.09 17.32 o 17 5 1 40.79 10.42 18.33 o 19 5 1 3.10 -3.81 23.97 o -20 6 1 116.22 106.91 38.17 o -18 6 1 26.73 42.76 20.29 o -16 6 1 33.81 40.01 12.28 o -14 6 1 0.01 4.64 7.55 o -12 6 1 1144.31 1245.62 26.96 o -10 6 1 637.64 598.63 24.04 o -8 6 1 367.37 293.28 10.05 o -6 6 1 5544.14 6045.33 71.88 o -4 6 1 40.30 54.13 3.18 o -2 6 1 3285.14 3221.80 31.63 o 0 6 1 6610.08 6585.70 57.33 o 2 6 1 70.13 44.28 2.55 o 4 6 1 396.67 486.33 7.85 o 6 6 1 1595.51 1504.54 19.19 o 8 6 1 968.55 1061.89 15.56 o 10 6 1 1036.49 1025.55 24.51 o 12 6 1 256.81 215.93 8.74 o 14 6 1 119.80 129.49 17.79 o 16 6 1 109.98 134.61 22.75 o 18 6 1 4.28 -5.86 20.11 o 20 6 1 35.99 51.74 24.00 o -19 7 1 201.69 192.63 23.57 o -17 7 1 384.31 381.27 24.77 o -15 7 1 24.37 23.04 11.69 o -13 7 1 34.40 14.22 8.52 o -11 7 1 6727.39 6674.60 120.22 o -9 7 1 87.89 101.77 6.49 o -7 7 1 126.87 125.88 6.93 o -5 7 1 5553.23 5731.41 66.19 o -3 7 1 234.62 300.07 5.45 o -1 7 1 9548.05 10041.38 98.17 o 1 7 1 4085.52 4369.22 42.52 o 3 7 1 138.03 139.22 4.03 o 5 7 1 1349.45 1435.45 18.76 o 7 7 1 4.39 20.14 6.26 o 9 7 1 1011.20 987.99 15.57 o 11 7 1 108.21 110.72 6.36 o 13 7 1 976.98 1004.57 26.91 o 15 7 1 1115.55 1160.11 44.45 o 17 7 1 16.09 33.36 20.96 o 19 7 1 554.87 609.22 51.66 o -18 8 1 289.45 298.89 27.11 o -16 8 1 193.11 232.22 19.40 o -14 8 1 928.27 909.61 45.72 o -12 8 1 176.80 160.43 15.18 o -10 8 1 91.71 75.52 9.81 o -8 8 1 1081.28 1186.80 19.33 o -6 8 1 1074.25 952.92 15.85 o -4 8 1 1006.89 1114.72 14.34 o -2 8 1 1064.32 1154.49 15.89 o 0 8 1 3779.64 3606.80 35.89 o 2 8 1 415.38 479.66 7.71 o 4 8 1 591.02 682.70 11.65 o 6 8 1 403.02 482.20 9.54 o 8 8 1 372.89 374.61 9.29 o 10 8 1 52.95 78.80 5.66 o 12 8 1 1216.21 1216.71 28.06 o 14 8 1 212.07 186.50 18.62 o 16 8 1 531.17 506.31 31.49 o 18 8 1 78.52 61.08 19.94 o -19 9 1 662.77 758.45 44.38 o -17 9 1 2.19 5.67 15.10 o -15 9 1 241.23 238.50 28.81 o -13 9 1 450.03 403.52 16.20 o -11 9 1 2.07 4.50 9.07 o -9 9 1 6189.37 6317.00 92.27 o -7 9 1 37.72 32.20 5.29 o -5 9 1 1473.49 1607.08 23.15 o -3 9 1 817.73 939.61 14.91 o -1 9 1 93.53 73.09 4.03 o 1 9 1 584.06 645.35 9.72 o 3 9 1 76.51 69.70 3.89 o 5 9 1 553.67 467.91 9.86 o 7 9 1 710.62 707.22 13.83 o 9 9 1 714.60 716.00 15.09 o 11 9 1 1594.39 1586.41 34.73 o 13 9 1 806.93 793.97 27.43 o 15 9 1 1.89 9.20 13.05 o 17 9 1 584.35 613.44 38.34 o 19 9 1 752.46 879.21 51.47 o -18 10 1 654.12 627.37 34.79 o -16 10 1 414.79 470.51 31.67 o -14 10 1 393.30 349.62 17.42 o -12 10 1 0.43 13.16 8.07 o -10 10 1 1768.95 1785.49 33.17 o -8 10 1 4316.76 4457.13 78.06 o -6 10 1 4928.63 5127.28 72.10 o -4 10 1 50.17 27.45 8.28 o -2 10 1 37.63 59.50 5.08 o 0 10 1 2791.26 2907.28 42.51 o 2 10 1 1546.27 1546.43 24.10 o 4 10 1 80.80 67.91 8.45 o 6 10 1 1051.04 907.17 20.91 o 8 10 1 1032.03 1150.79 21.33 o 10 10 1 153.08 121.47 8.70 o 12 10 1 34.02 32.07 12.85 o 14 10 1 196.18 159.35 41.70 o 16 10 1 40.42 30.19 15.92 o 18 10 1 74.31 85.06 25.00 o -17 11 1 86.73 94.34 24.26 o -15 11 1 22.52 -0.99 14.59 o -13 11 1 324.02 308.11 17.96 o -11 11 1 209.85 175.51 11.07 o -9 11 1 599.73 582.51 21.41 o -7 11 1 3071.07 3179.49 51.96 o -5 11 1 257.42 227.51 8.28 o -3 11 1 24.25 23.08 5.60 o -1 11 1 1571.71 1701.65 31.22 o 1 11 1 28.29 35.81 4.42 o 3 11 1 1029.06 1076.68 19.78 o 5 11 1 35.69 31.02 3.21 o 7 11 1 15.64 14.56 10.99 o 9 11 1 123.88 109.69 8.45 o 11 11 1 196.89 174.47 10.30 o 13 11 1 1.12 -4.80 9.97 o 15 11 1 4.23 20.30 13.54 o 17 11 1 0.02 -10.92 27.06 o -16 12 1 97.80 114.68 18.91 o -14 12 1 322.44 329.13 22.62 o -12 12 1 11.68 36.17 10.52 o -10 12 1 3.80 2.42 7.72 o -8 12 1 1160.88 1303.16 27.05 o -6 12 1 4948.23 5137.52 83.43 o -4 12 1 18.73 14.71 4.09 o -2 12 1 741.01 740.48 17.15 o 0 12 1 2889.79 2840.31 54.44 o 2 12 1 772.82 764.17 16.24 o 4 12 1 759.16 758.55 15.90 o 6 12 1 6.79 0.59 3.05 o 8 12 1 3198.47 3263.91 66.14 o 10 12 1 10.77 23.38 7.16 o 12 12 1 100.70 83.98 11.73 o 14 12 1 42.48 30.06 14.92 o 16 12 1 336.00 362.98 41.99 o -15 13 1 613.36 688.90 38.24 o -13 13 1 55.56 56.86 13.82 o -11 13 1 199.26 240.13 14.41 o -9 13 1 1244.31 1314.43 33.06 o -7 13 1 1768.06 1834.27 37.63 o -5 13 1 1463.72 1549.37 67.96 o -3 13 1 47.10 27.14 7.44 o -1 13 1 315.03 294.05 16.08 o 1 13 1 5121.21 5276.90 100.82 o 3 13 1 698.56 678.22 16.58 o 5 13 1 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