#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/03/2100340.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_2100340_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 90.959 _cell_angle_gamma 90.000 _cell_length_a 16.3600 _cell_length_b 16.2190 _cell_length_c 10.9420 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file ws5034k01154sup2.hkl _[local]_cod_data_source_block k01154 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k01154 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.83 _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 15846.37 15470.12 379.79 o 4 0 0 5364.89 4984.13 101.01 o 6 0 0 13485.97 13779.10 305.27 o 8 0 0 328.96 236.10 9.88 o 10 0 0 9022.28 9426.76 234.05 o 12 0 0 741.97 711.86 24.17 o 14 0 0 3306.51 3627.73 124.52 o 16 0 0 68.86 102.06 40.60 o 18 0 0 523.45 536.89 57.09 o 20 0 0 192.88 125.12 39.51 o 1 1 0 1.85 11.08 1.10 o 3 1 0 18810.82 18010.24 279.18 o 5 1 0 2079.80 2019.98 27.88 o 7 1 0 4808.97 5082.66 73.34 o 9 1 0 66.47 69.80 4.66 o 11 1 0 2379.24 2357.13 47.03 o 13 1 0 1301.91 1227.33 28.17 o 15 1 0 426.98 329.13 31.84 o 17 1 0 107.85 75.32 23.71 o 19 1 0 15.78 -8.18 25.05 o 21 1 0 188.86 141.51 113.05 o 0 2 0 23691.09 25419.78 838.03 o 2 2 0 18870.87 18165.67 263.85 o 4 2 0 643.69 607.40 10.02 o 6 2 0 103.86 116.19 5.00 o 8 2 0 1735.21 1828.70 31.53 o 10 2 0 1244.22 1116.13 34.09 o 12 2 0 763.63 728.82 20.15 o 14 2 0 151.81 121.09 10.89 o 16 2 0 50.77 84.80 27.98 o 18 2 0 395.27 372.56 32.38 o 20 2 0 1.24 -0.87 49.93 o 1 3 0 5321.68 4987.82 76.96 o 3 3 0 8501.90 8127.31 124.64 o 5 3 0 417.94 397.74 8.55 o 7 3 0 5623.93 5743.89 86.17 o 9 3 0 0.02 2.89 4.22 o 11 3 0 1812.28 1716.67 37.73 o 13 3 0 1089.13 1177.27 35.93 o 15 3 0 25.03 21.84 12.34 o 17 3 0 592.56 564.98 39.53 o 19 3 0 293.24 287.62 37.32 o 21 3 0 3.72 -3.78 58.16 o 0 4 0 24311.99 24302.22 808.94 o 2 4 0 10.29 10.15 6.04 o 4 4 0 441.79 422.65 8.48 o 6 4 0 535.20 655.28 11.25 o 8 4 0 905.92 893.02 15.49 o 10 4 0 1443.31 1407.30 29.55 o 12 4 0 427.49 481.64 28.00 o 14 4 0 286.23 265.44 19.27 o 16 4 0 28.18 28.77 17.78 o 18 4 0 50.12 39.25 18.66 o 20 4 0 8.06 39.06 46.09 o 1 5 0 434.24 389.80 8.03 o 3 5 0 24.60 19.81 2.33 o 5 5 0 962.05 982.56 16.47 o 7 5 0 527.99 468.04 10.55 o 9 5 0 761.59 744.92 22.52 o 11 5 0 1307.25 1322.36 34.21 o 13 5 0 215.14 199.45 12.96 o 15 5 0 4.14 11.23 12.59 o 17 5 0 3.04 -18.44 18.44 o 19 5 0 266.48 338.21 30.86 o 0 6 0 9986.57 9655.38 245.93 o 2 6 0 8951.71 9030.13 132.38 o 4 6 0 1.11 21.95 2.63 o 6 6 0 187.61 187.21 6.04 o 8 6 0 600.58 646.31 16.25 o 10 6 0 221.27 235.51 14.27 o 12 6 0 2467.31 2502.73 58.33 o 14 6 0 45.49 22.74 12.96 o 16 6 0 110.11 111.80 17.80 o 18 6 0 481.34 561.90 37.12 o 20 6 0 2.91 25.82 28.53 o 1 7 0 2148.20 2182.98 72.25 o 3 7 0 1957.52 1892.29 29.40 o 5 7 0 0.04 1.10 3.10 o 7 7 0 1561.37 1728.41 35.88 o 9 7 0 518.01 478.08 27.46 o 11 7 0 65.37 70.18 6.04 o 13 7 0 79.88 89.98 22.50 o 15 7 0 48.55 21.55 15.25 o 17 7 0 19.66 54.74 42.80 o 19 7 0 59.95 53.84 38.41 o 0 8 0 15436.49 15316.98 528.67 o 2 8 0 5320.37 5389.94 91.20 o 4 8 0 1449.37 1450.69 27.47 o 6 8 0 3579.50 3662.76 64.34 o 8 8 0 65.02 55.02 8.23 o 10 8 0 29.43 31.66 9.88 o 12 8 0 657.00 656.37 31.69 o 14 8 0 23.11 26.89 19.20 o 16 8 0 2.39 16.78 22.34 o 18 8 0 0.01 17.71 19.00 o 1 9 0 259.22 309.00 11.53 o 3 9 0 359.08 396.18 8.84 o 5 9 0 283.20 301.99 10.98 o 7 9 0 378.24 354.74 10.98 o 9 9 0 180.77 204.47 10.43 o 11 9 0 416.90 425.12 18.67 o 13 9 0 191.46 146.20 17.02 o 15 9 0 115.63 102.48 19.69 o 17 9 0 32.70 20.28 21.52 o 19 9 0 399.27 452.27 77.94 o 0 10 0 3622.17 3783.35 135.80 o 2 10 0 0.12 5.83 4.39 o 4 10 0 3058.07 3144.19 70.51 o 6 10 0 3864.54 4134.19 97.76 o 8 10 0 181.78 155.03 8.84 o 10 10 0 514.97 448.24 19.43 o 12 10 0 54.91 56.87 11.86 o 14 10 0 4.92 38.41 19.40 o 16 10 0 81.47 76.82 25.00 o 18 10 0 207.89 187.68 45.00 o 1 11 0 1269.70 1263.79 40.13 o 3 11 0 105.16 68.80 13.17 o 5 11 0 784.51 700.11 65.92 o 7 11 0 1074.56 1135.42 27.17 o 9 11 0 757.95 812.75 56.02 o 11 11 0 273.00 277.24 19.78 o 13 11 0 47.48 81.70 44.99 o 15 11 0 69.16 74.62 41.70 o 17 11 0 75.68 77.92 29.63 o 0 12 0 804.28 814.09 52.73 o 2 12 0 3.64 12.07 7.68 o 4 12 0 377.30 398.14 17.68 o 6 12 0 329.13 309.52 26.35 o 8 12 0 1232.58 1385.87 50.56 o 10 12 0 139.75 147.30 15.90 o 12 12 0 2.30 -2.42 26.34 o 14 12 0 0.56 8.78 34.02 o 16 12 0 7.90 -16.46 55.97 o 1 13 0 177.79 210.74 15.37 o 3 13 0 26.26 31.82 9.88 o 5 13 0 339.70 335.56 16.36 o 7 13 0 296.96 311.83 26.35 o 9 13 0 0.00 21.95 26.34 o 11 13 0 156.73 158.04 47.19 o 13 13 0 32.62 139.37 43.90 o 15 13 0 4.59 30.73 34.02 o 0 14 0 741.57 847.95 45.03 o 2 14 0 52.81 37.31 10.97 o 4 14 0 1071.11 1094.39 52.74 o 6 14 0 1607.38 1798.66 93.45 o 8 14 0 780.69 709.51 60.41 o 10 14 0 90.62 117.43 38.41 o 12 14 0 119.24 39.51 35.12 o 14 14 0 211.73 197.56 55.98 o 1 15 0 1321.74 1428.80 61.55 o 3 15 0 101.73 102.07 17.56 o 5 15 0 222.58 209.65 23.05 o 7 15 0 29.21 21.95 15.36 o 9 15 0 15.55 -9.88 28.53 o 11 15 0 38.91 47.19 29.63 o 13 15 0 1.92 50.48 41.70 o 0 16 0 611.97 653.37 62.59 o 2 16 0 325.55 296.39 29.64 o 4 16 0 163.09 203.05 21.95 o 6 16 0 2.65 34.02 16.46 o 8 16 0 374.85 394.10 58.18 o 10 16 0 0.15 15.36 44.99 o 12 16 0 22.77 54.87 48.28 o 1 17 0 17.21 6.58 15.36 o 3 17 0 21.97 54.87 19.75 o 5 17 0 11.76 18.66 15.36 o 7 17 0 16.48 70.23 37.31 o 9 17 0 26.66 43.89 34.02 o 11 17 0 51.53 65.84 62.55 o 0 18 0 28.62 18.66 26.34 o 2 18 0 27.27 32.92 17.56 o 4 18 0 30.71 10.97 15.36 o 6 18 0 140.43 139.38 39.51 o 8 18 0 53.99 48.29 35.12 o 10 18 0 6.01 62.55 42.80 o 1 19 0 2.26 -12.07 18.65 o 3 19 0 1.35 -5.49 18.65 o 5 19 0 159.43 172.31 40.61 o 7 19 0 15.14 28.53 30.73 o 9 19 0 2.30 35.12 38.41 o 0 20 0 4.67 31.82 29.63 o 2 20 0 10.36 -21.95 21.95 o 4 20 0 116.44 137.18 47.19 o 6 20 0 9.88 19.75 38.41 o 1 21 0 4.82 -17.56 20.85 o -21 1 1 4.64 17.35 31.08 o -19 1 1 1.81 13.35 27.13 o -17 1 1 23.79 24.29 23.12 o -15 1 1 1254.24 1366.97 63.52 o -13 1 1 2717.02 2617.87 63.69 o -11 1 1 6.70 0.49 6.48 o -9 1 1 135.37 128.39 12.62 o -7 1 1 75.96 113.31 5.27 o -5 1 1 4188.42 3935.18 57.61 o -3 1 1 23524.39 23140.95 396.83 o -1 1 1 12032.10 11429.50 202.20 o 1 1 1 2652.40 2387.01 72.09 o 3 1 1 12507.91 11930.11 183.56 o 5 1 1 921.54 805.95 14.38 o 7 1 1 882.37 921.35 15.15 o 9 1 1 1221.04 1364.99 24.49 o 11 1 1 348.98 388.19 11.65 o 13 1 1 7533.29 7614.48 136.76 o 15 1 1 2364.64 2422.34 69.04 o 17 1 1 39.18 19.93 12.66 o 19 1 1 60.16 63.40 24.02 o 21 1 1 253.63 345.53 122.93 o -20 2 1 323.19 341.13 35.13 o -18 2 1 65.70 65.97 23.66 o -16 2 1 1190.18 1257.94 64.28 o -14 2 1 19.06 37.54 11.52 o -12 2 1 2639.17 2616.66 62.92 o -10 2 1 2658.74 2907.55 65.69 o -8 2 1 1346.39 1310.84 23.77 o -6 2 1 10471.69 10524.96 151.98 o -4 2 1 5043.77 4661.94 89.06 o -2 2 1 8730.92 7985.44 177.35 o 0 2 1 26545.18 27283.30 504.30 o 2 2 1 38423.91 39941.60 732.24 o 4 2 1 5002.47 4606.40 76.50 o 6 2 1 4121.79 4273.98 65.09 o 8 2 1 1262.73 1138.20 18.95 o 10 2 1 114.47 111.99 6.98 o 12 2 1 749.04 722.07 19.37 o 14 2 1 6.61 16.91 16.46 o 16 2 1 515.88 547.39 24.84 o 18 2 1 3.67 -12.99 13.42 o 20 2 1 118.91 76.92 27.54 o -21 3 1 24.52 68.04 44.99 o -19 3 1 197.50 212.20 34.31 o -17 3 1 79.73 78.79 21.86 o -15 3 1 114.13 102.41 23.60 o -13 3 1 335.93 295.08 15.38 o -11 3 1 779.03 765.32 25.78 o -9 3 1 279.96 291.03 10.76 o -7 3 1 10161.94 10552.88 159.88 o -5 3 1 4419.90 4474.47 76.21 o -3 3 1 7017.55 6335.91 105.05 o -1 3 1 26764.17 25749.81 460.38 o 1 3 1 44.19 42.25 4.94 o 3 3 1 4465.45 4178.76 64.46 o 5 3 1 4413.82 4416.74 71.51 o 7 3 1 7765.73 7949.77 117.83 o 9 3 1 1095.85 1273.54 24.41 o 11 3 1 383.41 426.05 13.13 o 13 3 1 56.28 60.91 7.13 o 15 3 1 10.91 33.61 10.45 o 17 3 1 19.69 21.45 11.96 o 19 3 1 73.60 18.72 20.47 o -20 4 1 8.24 4.64 37.86 o -18 4 1 52.09 72.62 18.98 o -16 4 1 118.56 132.50 18.61 o -14 4 1 637.28 572.99 26.59 o -12 4 1 1956.00 1955.91 57.63 o -10 4 1 1.01 -0.29 6.64 o -8 4 1 3.32 0.40 6.58 o -6 4 1 18339.79 18760.76 329.95 o -4 4 1 10625.21 10426.97 177.37 o -2 4 1 7240.44 7017.11 119.47 o 0 4 1 4058.13 3652.66 86.79 o 2 4 1 25.38 14.27 1.55 o 4 4 1 7002.29 7153.21 103.77 o 6 4 1 7803.10 8052.94 130.68 o 8 4 1 619.67 602.50 11.87 o 10 4 1 1283.95 1434.47 31.88 o 12 4 1 46.81 40.52 23.05 o 14 4 1 219.90 207.32 48.30 o 16 4 1 65.68 58.66 13.56 o 18 4 1 27.15 24.85 17.17 o 20 4 1 1087.12 1321.65 85.77 o -19 5 1 210.65 201.91 24.37 o -17 5 1 0.46 11.38 52.67 o -15 5 1 74.66 57.58 17.01 o -13 5 1 9.99 -8.73 8.73 o -11 5 1 287.64 292.31 16.35 o -9 5 1 211.35 189.66 15.92 o -7 5 1 264.77 275.01 18.66 o -5 5 1 746.37 742.31 20.34 o -3 5 1 895.07 858.11 16.34 o -1 5 1 3637.39 3310.77 60.13 o 1 5 1 4078.38 3980.64 89.19 o 3 5 1 20.50 36.19 1.83 o 5 5 1 484.69 458.62 8.91 o 7 5 1 575.42 637.87 17.03 o 9 5 1 1088.72 1125.75 27.52 o 11 5 1 21.27 23.32 2.74 o 13 5 1 577.63 538.31 17.65 o 15 5 1 192.35 192.66 18.26 o 17 5 1 30.86 15.61 28.53 o 19 5 1 0.06 35.56 19.08 o -20 6 1 75.06 39.47 22.92 o -18 6 1 13.65 32.64 18.66 o -16 6 1 5.29 10.17 14.34 o -14 6 1 0.76 -4.02 8.83 o -12 6 1 790.10 885.98 29.53 o -10 6 1 579.30 582.09 19.20 o -8 6 1 287.32 228.01 8.61 o -6 6 1 5419.15 5672.29 104.66 o -4 6 1 18.62 18.24 3.43 o -2 6 1 3068.38 2949.11 57.39 o 0 6 1 6174.46 6028.11 136.10 o 2 6 1 38.46 24.59 3.29 o 4 6 1 370.15 437.92 10.43 o 6 6 1 1350.57 1229.95 21.74 o 8 6 1 844.25 904.28 21.59 o 10 6 1 887.15 857.67 25.24 o 12 6 1 250.23 274.70 32.38 o 14 6 1 82.57 101.59 14.20 o 16 6 1 78.23 79.10 27.98 o 18 6 1 1.58 -13.72 19.20 o 20 6 1 24.28 44.92 29.08 o -19 7 1 111.41 116.92 29.63 o -17 7 1 200.21 256.81 24.79 o -15 7 1 8.88 7.71 15.00 o -13 7 1 36.88 31.09 10.43 o -11 7 1 5327.18 5401.19 162.74 o -9 7 1 59.05 77.18 17.01 o -7 7 1 87.83 85.11 6.29 o -5 7 1 5124.39 5364.47 92.33 o -3 7 1 234.33 279.35 15.37 o -1 7 1 8622.95 8886.49 146.59 o 1 7 1 3791.66 3862.02 94.11 o 3 7 1 96.30 107.56 4.47 o 5 7 1 1209.48 1262.91 19.82 o 7 7 1 13.55 21.70 3.29 o 9 7 1 861.35 876.98 24.86 o 11 7 1 82.72 77.22 10.78 o 13 7 1 788.78 838.60 38.44 o 15 7 1 726.77 719.81 72.48 o 17 7 1 8.74 12.22 16.35 o 19 7 1 369.03 374.41 41.26 o -18 8 1 169.67 136.99 21.27 o -16 8 1 120.22 154.64 24.80 o -14 8 1 661.14 769.10 46.87 o -12 8 1 215.04 213.58 13.64 o -10 8 1 54.68 37.22 9.22 o -8 8 1 741.28 822.12 20.93 o -6 8 1 876.77 795.25 19.53 o -4 8 1 1007.90 1094.31 19.81 o -2 8 1 844.84 969.30 28.58 o 0 8 1 3154.05 3049.36 96.66 o 2 8 1 334.17 401.93 19.22 o 4 8 1 537.52 632.10 12.87 o 6 8 1 402.12 451.58 9.50 o 8 8 1 308.60 316.54 10.89 o 10 8 1 76.15 110.06 11.13 o 12 8 1 947.95 918.07 42.30 o 14 8 1 183.07 156.32 40.61 o 16 8 1 321.28 300.99 27.48 o 18 8 1 66.90 60.04 52.13 o -19 9 1 352.86 311.56 37.94 o -17 9 1 3.21 -6.62 31.27 o -15 9 1 137.51 160.86 64.20 o -13 9 1 254.04 244.34 26.64 o -11 9 1 6.23 -0.81 6.21 o -9 9 1 5061.85 5163.21 128.53 o -7 9 1 41.57 31.47 5.65 o -5 9 1 1261.95 1412.87 27.63 o -3 9 1 690.44 773.38 15.81 o -1 9 1 44.32 28.12 5.78 o 1 9 1 515.82 581.20 14.63 o 3 9 1 61.88 58.91 7.13 o 5 9 1 414.07 370.81 24.16 o 7 9 1 544.10 547.23 17.27 o 9 9 1 619.69 665.60 22.34 o 11 9 1 1345.91 1328.84 60.19 o 13 9 1 550.43 544.88 30.31 o 15 9 1 3.03 -4.12 34.57 o 17 9 1 361.45 401.77 35.13 o 19 9 1 448.67 521.45 72.45 o -18 10 1 373.21 367.74 37.32 o -16 10 1 255.15 267.00 35.93 o -14 10 1 262.31 251.82 38.97 o -12 10 1 1.35 18.60 14.50 o -10 10 1 1261.37 1346.29 46.76 o -8 10 1 3344.45 3483.54 74.78 o -6 10 1 3832.38 4051.28 87.79 o -4 10 1 18.84 15.53 4.65 o -2 10 1 31.44 40.70 6.87 o 0 10 1 2346.17 2511.66 64.84 o 2 10 1 1206.06 1255.46 28.98 o 4 10 1 56.48 46.69 4.80 o 6 10 1 784.29 709.35 18.18 o 8 10 1 816.77 925.13 24.56 o 10 10 1 101.66 109.03 11.56 o 12 10 1 38.24 31.82 10.28 o 14 10 1 130.97 161.74 19.00 o 16 10 1 33.67 31.82 23.05 o 18 10 1 50.52 99.86 50.48 o -17 11 1 62.77 82.31 42.80 o -15 11 1 9.45 16.18 20.91 o -13 11 1 199.03 140.93 20.03 o -11 11 1 177.99 156.92 18.66 o -9 11 1 513.71 503.85 25.26 o -7 11 1 2455.65 2465.48 61.52 o -5 11 1 161.46 147.30 11.52 o -3 11 1 9.75 6.84 4.20 o -1 11 1 1208.28 1318.21 36.28 o 1 11 1 43.95 37.70 9.33 o 3 11 1 813.99 843.91 22.96 o 5 11 1 30.07 20.85 5.65 o 7 11 1 33.47 20.93 8.23 o 9 11 1 95.22 93.91 18.11 o 11 11 1 201.89 187.13 15.00 o 13 11 1 0.04 -7.68 12.13 o 15 11 1 4.65 14.27 21.95 o 17 11 1 6.68 20.85 35.12 o -16 12 1 57.21 115.23 41.70 o -14 12 1 187.95 155.85 31.87 o -12 12 1 20.38 11.76 14.39 o -10 12 1 1.24 -3.29 6.25 o -8 12 1 869.88 967.80 45.04 o -6 12 1 3694.47 3944.20 91.56 o -4 12 1 24.31 23.16 4.39 o -2 12 1 614.97 593.09 26.36 o 0 12 1 2211.79 2262.28 67.15 o 2 12 1 600.84 583.46 37.89 o 4 12 1 619.10 583.21 22.32 o 6 12 1 12.73 4.71 7.68 o 8 12 1 2403.77 2477.44 99.05 o 10 12 1 0.30 -10.70 12.62 o 12 12 1 65.97 37.31 16.46 o 14 12 1 19.46 -12.07 19.75 o 16 12 1 220.91 242.56 53.78 o -15 13 1 364.28 382.01 58.18 o -13 13 1 34.79 80.11 48.28 o -11 13 1 152.32 156.30 20.27 o -9 13 1 839.19 967.69 54.92 o -7 13 1 1379.20 1351.98 65.95 o -5 13 1 1129.14 1168.15 49.45 o -3 13 1 28.68 20.85 13.17 o -1 13 1 227.26 170.14 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