#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/28/2102860.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_2102860_Fobs loop_ _publ_author_name 'Lloyd, Michael A.' 'Patterson, Garth E.' 'Simpson, Greg H.' 'Duncan, Laura L.' 'King, Daniel P.' 'Fu, Yigang' 'Patrick, Brian O.' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; Solid-state compounds of stereoisomers: cis and trans isomers of 1,2-cyclohexanediol and 2,3-tetralindiol ; _journal_coeditor_code WS5054 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 433 _journal_page_last 447 _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 96.320 _cell_angle_gamma 90.000 _cell_length_a 18.5780 _cell_length_b 10.0070 _cell_length_c 7.2720 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file ws5054k99095sup12.hkl _[local]_cod_data_source_block k99095 #BEGIN Tags that were not found in dictionaries: _shelx_title ' CHD trans (C2/c) at 299 K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.17 _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 4 0 0 111.28 94.91 1.77 o 6 0 0 1532.64 1398.81 25.94 o 8 0 0 559.42 549.03 9.04 o 10 0 0 267.12 280.80 5.11 o 12 0 0 47.27 53.25 1.67 o 14 0 0 35.12 30.85 1.77 o 16 0 0 58.16 57.77 2.16 o 18 0 0 44.02 36.06 2.65 o 20 0 0 0.20 1.38 1.87 o 1 1 0 30.24 28.89 0.47 o 3 1 0 58.67 59.95 2.85 o 5 1 0 158.87 136.25 1.80 o 7 1 0 2259.22 2087.29 26.54 o 9 1 0 374.43 392.32 4.18 o 11 1 0 524.55 534.41 7.46 o 13 1 0 62.30 69.24 1.49 o 15 1 0 0.14 2.27 0.59 o 17 1 0 31.50 28.37 2.80 o 19 1 0 25.22 20.49 2.18 o 21 1 0 0.66 -0.50 1.74 o 0 2 0 4612.89 4260.15 66.64 o 2 2 0 382.73 335.47 4.09 o 4 2 0 0.06 1.17 1.23 o 6 2 0 204.78 186.87 2.71 o 8 2 0 1709.14 1652.88 18.83 o 10 2 0 198.97 191.77 3.78 o 12 2 0 144.95 154.77 3.09 o 14 2 0 18.81 22.86 2.11 o 16 2 0 18.52 20.43 1.18 o 18 2 0 20.38 19.09 1.49 o 20 2 0 1.11 1.12 2.16 o 1 3 0 125.82 136.79 5.80 o 3 3 0 125.21 135.35 1.69 o 5 3 0 19.58 22.65 0.49 o 7 3 0 696.42 706.61 13.17 o 9 3 0 166.11 165.20 5.31 o 11 3 0 178.12 180.99 4.67 o 13 3 0 10.18 9.03 0.52 o 15 3 0 3.78 3.88 0.73 o 17 3 0 9.67 7.79 1.04 o 19 3 0 1.43 -0.36 1.22 o 21 3 0 0.43 2.85 2.71 o 2 4 0 2981.12 2969.49 50.85 o 4 4 0 299.84 308.78 4.96 o 6 4 0 739.73 794.30 11.30 o 8 4 0 105.87 112.27 1.77 o 10 4 0 1.49 1.58 0.42 o 12 4 0 1.32 1.57 0.74 o 14 4 0 3.05 4.22 0.85 o 16 4 0 1.04 2.89 4.27 o 18 4 0 0.99 5.03 2.21 o 20 4 0 1.21 4.85 2.90 o 1 5 0 27.69 28.71 0.70 o 3 5 0 33.80 35.75 1.57 o 5 5 0 94.17 93.78 4.37 o 7 5 0 177.67 157.87 8.20 o 9 5 0 88.97 84.28 1.98 o 11 5 0 157.96 175.96 4.24 o 13 5 0 64.82 63.06 1.65 o 15 5 0 6.11 6.98 1.13 o 17 5 0 42.78 38.56 6.25 o 19 5 0 38.21 43.96 11.05 o 0 6 0 421.76 503.78 10.96 o 2 6 0 77.69 64.50 1.27 o 4 6 0 7.44 11.56 0.52 o 6 6 0 108.47 117.41 3.88 o 8 6 0 462.33 496.68 18.72 o 10 6 0 117.64 138.46 4.84 o 12 6 0 164.63 174.79 14.30 o 14 6 0 39.36 38.36 3.89 o 16 6 0 11.27 16.42 3.19 o 18 6 0 29.69 29.41 6.06 o 1 7 0 4.05 3.81 0.64 o 3 7 0 49.52 46.49 2.16 o 5 7 0 4.67 4.48 0.59 o 7 7 0 0.72 1.03 1.03 o 9 7 0 94.46 78.93 7.47 o 11 7 0 8.44 6.82 1.62 o 13 7 0 0.43 0.01 1.84 o 15 7 0 6.39 2.51 2.57 o 17 7 0 9.07 15.88 5.13 o 0 8 0 149.56 152.81 5.70 o 2 8 0 161.54 166.98 3.62 o 4 8 0 78.03 79.94 3.34 o 6 8 0 356.27 383.61 15.57 o 8 8 0 287.02 297.20 12.58 o 10 8 0 39.59 40.12 5.45 o 12 8 0 23.46 21.93 4.29 o 14 8 0 4.09 9.18 3.90 o 16 8 0 4.06 1.91 5.35 o 1 9 0 11.11 9.51 0.95 o 3 9 0 0.34 1.71 2.21 o 5 9 0 5.07 5.36 1.01 o 7 9 0 44.01 39.12 7.96 o 9 9 0 0.13 1.91 2.69 o 11 9 0 8.10 14.07 3.98 o 13 9 0 4.71 5.89 2.85 o 0 10 0 131.01 115.58 7.41 o 2 10 0 18.95 17.26 1.74 o 4 10 0 6.05 8.91 1.57 o 6 10 0 0.08 0.22 2.31 o 8 10 0 0.67 3.71 2.83 o 10 10 0 2.79 3.04 2.50 o 1 11 0 0.80 2.21 1.66 o 3 11 0 2.13 5.80 1.97 o 5 11 0 0.70 6.62 3.39 o 7 11 0 2.96 6.21 3.55 o -21 1 1 4.39 3.29 3.64 o -19 1 1 9.77 7.28 1.28 o -17 1 1 23.47 21.21 1.11 o -15 1 1 7.01 4.62 0.98 o -13 1 1 26.48 30.05 0.85 o -11 1 1 416.19 457.55 6.74 o -9 1 1 0.37 0.51 0.38 o -7 1 1 788.60 725.84 10.05 o -5 1 1 657.90 617.05 8.89 o -1 1 1 386.65 360.70 4.34 o 1 1 1 12136.35 10427.18 251.00 o 3 1 1 37.06 41.36 0.76 o 5 1 1 4393.94 4183.74 49.98 o 7 1 1 40.26 40.24 0.83 o 9 1 1 7.67 12.70 0.79 o 11 1 1 63.64 52.28 1.18 o 13 1 1 15.57 13.53 0.98 o 15 1 1 335.85 322.13 8.11 o 17 1 1 34.51 25.51 1.66 o 19 1 1 9.07 7.61 1.72 o 21 1 1 1.03 1.02 2.41 o -20 2 1 1.32 1.90 1.34 o -18 2 1 4.25 3.67 1.00 o -16 2 1 6.37 3.69 0.73 o -14 2 1 23.64 19.10 0.82 o -12 2 1 626.01 656.63 10.27 o -10 2 1 2983.09 3075.47 48.58 o -8 2 1 777.02 790.40 23.78 o -6 2 1 792.80 781.31 10.78 o -4 2 1 3172.41 3079.36 36.58 o -2 2 1 1920.73 1872.68 21.22 o 0 2 1 17.26 17.00 1.28 o 2 2 1 6.12 12.31 2.26 o 4 2 1 3.35 5.23 0.52 o 6 2 1 5.37 10.10 0.54 o 8 2 1 1974.04 2084.35 39.30 o 10 2 1 711.01 779.24 12.12 o 12 2 1 24.69 20.30 0.90 o 14 2 1 226.80 235.82 5.56 o 16 2 1 218.00 219.50 6.73 o 18 2 1 10.18 8.99 1.49 o 20 2 1 1.46 2.71 5.21 o -21 3 1 2.94 4.30 3.68 o -19 3 1 0.45 0.99 3.78 o -17 3 1 1.56 3.00 0.94 o -15 3 1 0.44 0.88 0.54 o -13 3 1 0.39 1.28 0.49 o -11 3 1 107.85 113.06 1.96 o -9 3 1 200.85 214.95 9.53 o -7 3 1 122.01 121.13 7.57 o -5 3 1 1053.71 946.83 32.08 o -3 3 1 4659.51 4555.96 55.06 o -1 3 1 1352.13 1280.13 15.14 o 1 3 1 606.32 555.31 7.28 o 3 3 1 226.71 226.00 4.86 o 5 3 1 904.16 958.66 12.13 o 7 3 1 1987.02 2033.07 27.85 o 9 3 1 1920.96 2143.58 31.79 o 11 3 1 91.77 90.30 4.13 o 13 3 1 48.36 50.17 1.63 o 15 3 1 2.65 0.99 0.78 o 17 3 1 0.08 0.77 0.82 o 19 3 1 0.17 -0.47 1.64 o -20 4 1 1.79 -0.49 2.11 o -18 4 1 8.72 7.77 2.26 o -16 4 1 4.58 1.62 1.72 o -14 4 1 4.86 5.29 1.03 o -12 4 1 2.72 2.85 0.36 o -10 4 1 0.00 0.69 0.74 o -8 4 1 10.37 10.84 2.26 o -6 4 1 0.16 1.08 0.42 o -4 4 1 85.65 79.26 3.19 o -2 4 1 558.73 546.43 6.88 o 0 4 1 149.09 120.36 2.55 o 2 4 1 329.91 331.77 4.48 o 4 4 1 82.71 71.05 2.36 o 6 4 1 14.68 11.71 0.52 o 8 4 1 25.98 25.78 1.57 o 10 4 1 17.75 19.65 0.65 o 12 4 1 9.28 10.11 1.28 o 14 4 1 5.70 6.57 0.92 o 16 4 1 14.59 21.48 1.62 o 18 4 1 2.93 3.31 6.44 o 20 4 1 1.39 0.20 5.06 o -19 5 1 2.92 7.11 2.96 o -17 5 1 12.10 11.06 2.46 o -15 5 1 13.77 7.96 3.05 o -13 5 1 2.88 5.74 1.01 o -11 5 1 135.84 137.12 8.35 o -9 5 1 1.56 4.10 3.78 o -7 5 1 122.10 119.43 4.77 o -5 5 1 33.65 35.97 2.46 o -3 5 1 2652.76 2810.43 35.17 o -1 5 1 173.04 188.39 2.26 o 1 5 1 534.56 534.50 6.03 o 3 5 1 1.62 2.95 0.42 o 5 5 1 359.25 344.65 5.24 o 7 5 1 3.20 4.23 0.69 o 9 5 1 40.63 44.25 1.92 o 11 5 1 0.03 1.69 0.66 o 13 5 1 0.81 2.15 1.28 o 15 5 1 96.13 80.44 4.56 o 17 5 1 8.28 10.28 3.13 o 19 5 1 5.10 2.88 2.25 o -18 6 1 17.87 18.99 4.37 o -16 6 1 5.13 4.85 2.90 o -14 6 1 3.17 2.08 1.62 o -12 6 1 171.85 154.43 8.48 o -10 6 1 292.05 298.68 17.59 o -8 6 1 179.17 173.84 4.73 o -6 6 1 274.13 275.68 6.07 o -4 6 1 353.05 362.97 8.84 o -2 6 1 631.22 632.04 13.66 o 0 6 1 0.86 0.86 0.49 o 2 6 1 17.52 18.53 0.61 o 4 6 1 63.37 67.37 1.36 o 6 6 1 26.84 23.42 0.87 o 8 6 1 248.12 248.68 4.57 o 10 6 1 244.33 243.74 8.15 o 12 6 1 0.00 -0.23 0.56 o 14 6 1 109.36 112.14 7.91 o 16 6 1 77.71 76.90 16.63 o 18 6 1 0.01 1.83 2.59 o -17 7 1 15.96 15.13 5.62 o -15 7 1 5.47 2.46 2.67 o -13 7 1 4.87 4.14 2.20 o -11 7 1 188.39 197.08 10.62 o -9 7 1 173.42 186.41 9.64 o -7 7 1 3.37 3.37 0.59 o -5 7 1 84.25 82.86 2.75 o -3 7 1 18.83 16.46 1.18 o -1 7 1 130.07 124.98 5.50 o 1 7 1 35.02 40.05 0.96 o 3 7 1 146.34 147.99 5.40 o 5 7 1 412.09 429.34 10.66 o 7 7 1 773.61 844.66 16.23 o 9 7 1 896.53 1005.79 23.31 o 11 7 1 47.88 45.86 3.64 o 13 7 1 19.64 27.59 4.73 o 15 7 1 26.18 25.90 6.40 o 17 7 1 9.17 7.10 3.51 o -16 8 1 3.26 6.73 3.24 o -14 8 1 1.38 2.56 2.88 o -12 8 1 3.44 9.62 3.02 o -10 8 1 24.83 24.12 3.06 o -8 8 1 8.88 6.97 1.11 o -6 8 1 6.74 5.63 0.69 o -4 8 1 87.61 79.58 1.95 o -2 8 1 23.60 20.71 0.88 o 0 8 1 5.04 3.44 0.71 o 2 8 1 16.68 18.25 1.57 o 4 8 1 80.79 74.04 1.96 o 6 8 1 20.21 15.87 3.00 o 8 8 1 9.75 10.03 1.01 o 10 8 1 0.04 1.55 3.49 o 12 8 1 3.42 8.27 180.73 o 14 8 1 0.00 1.55 2.90 o -13 9 1 1.14 0.82 4.72 o -11 9 1 7.50 4.67 2.75 o -9 9 1 31.75 22.58 9.24 o -7 9 1 2.96 5.18 1.23 o -5 9 1 12.34 10.38 1.29 o -3 9 1 30.24 21.90 1.28 o -1 9 1 6.86 5.72 0.77 o 1 9 1 22.29 19.18 1.57 o 3 9 1 37.25 36.21 1.48 o 5 9 1 27.37 21.58 2.51 o 7 9 1 34.13 41.57 8.79 o 9 9 1 10.13 13.78 3.75 o 11 9 1 0.27 0.36 3.87 o 13 9 1 5.10 5.10 2.55 o -10 10 1 14.35 12.73 3.71 o -8 10 1 11.96 9.87 3.37 o -6 10 1 12.41 11.49 2.76 o -4 10 1 75.96 72.68 8.01 o -2 10 1 18.61 18.43 1.91 o 0 10 1 5.17 6.00 1.01 o 2 10 1 0.22 0.99 1.42 o 4 10 1 0.00 -0.56 1.41 o 6 10 1 1.56 -1.68 1.89 o 8 10 1 3.27 4.06 2.25 o 10 10 1 14.55 22.13 6.33 o -7 11 1 0.57 10.81 4.86 o -5 11 1 5.78 4.68 2.42 o -3 11 1 44.20 35.79 5.99 o -1 11 1 9.23 9.74 2.05 o 1 11 1 0.81 2.27 1.56 o 3 11 1 6.49 8.30 5.31 o 5 11 1 3.22 7.04 2.89 o 7 11 1 41.05 41.41 11.36 o -20 0 2 3.41 1.08 1.77 o -18 0 2 2.71 4.72 1.28 o -16 0 2 6.11 5.70 1.18 o -14 0 2 360.78 423.66 11.89 o -12 0 2 145.99 181.18 4.42 o -10 0 2 162.07 172.63 3.73 o -8 0 2 6.38 5.99 0.79 o -6 0 2 4917.69 4587.97 80.96 o -4 0 2 149.10 152.98 4.13 o 0 0 2 1101.50 1075.56 21.52 o 2 0 2 6423.62 6085.13 88.33 o 4 0 2 2862.71 2639.04 47.26 o 6 0 2 1967.69 2123.62 33.11 o 8 0 2 1652.04 1678.44 24.86 o 10 0 2 11.96 15.33 1.08 o 12 0 2 1942.79 1942.24 50.99 o 14 0 2 384.51 401.75 12.28 o 16 0 2 250.79 241.50 12.18 o 18 0 2 1.60 4.22 1.97 o 20 0 2 26.47 31.83 6.29 o -21 1 2 0.08 0.89 2.90 o -19 1 2 2.23 1.60 1.16 o -17 1 2 2.53 1.94 0.84 o -15 1 2 70.53 84.17 2.32 o -13 1 2 447.67 459.40 8.66 o -11 1 2 50.78 56.87 2.41 o -9 1 2 11.42 12.65 0.69 o -7 1 2 414.27 444.29 6.30 o -5 1 2 301.32 312.25 5.70 o -3 1 2 754.31 714.81 9.68 o -1 1 2 1562.66 1535.80 23.44 o 1 1 2 3.40 4.01 0.93 o 3 1 2 67.39 56.24 0.98 o 5 1 2 112.40 106.70 1.72 o 7 1 2 83.73 97.86 2.41 o 9 1 2 7.46 9.56 0.66 o 11 1 2 81.92 79.47 1.70 o 13 1 2 193.89 201.80 5.11 o 15 1 2 0.88 2.14 1.42 o 17 1 2 42.54 39.78 2.63 o 19 1 2 1.00 3.56 1.76 o -20 2 2 5.03 9.88 2.43 o -18 2 2 0.82 2.57 1.13 o -16 2 2 0.03 1.24 0.74 o -14 2 2 55.53 53.42 1.58 o -12 2 2 28.59 29.58 1.52 o -10 2 2 85.28 78.47 1.49 o -8 2 2 5.29 7.04 0.79 o -6 2 2 133.50 130.58 3.24 o -4 2 2 17.18 13.88 0.59 o -2 2 2 691.10 594.94 7.18 o 0 2 2 0.13 -0.59 0.59 o 2 2 2 1584.19 1654.24 19.61 o 4 2 2 2225.04 2299.29 27.33 o 6 2 2 2887.70 3258.67 42.69 o 8 2 2 74.30 72.74 2.75 o 10 2 2 1.50 0.71 0.68 o 12 2 2 186.35 179.77 4.03 o 14 2 2 55.50 57.22 2.14 o 16 2 2 24.05 25.09 3.59 o 18 2 2 0.53 -1.24 1.24 o 20 2 2 8.64 11.29 3.73 o -21 3 2 3.07 2.55 3.16 o -19 3 2 2.15 0.90 1.66 o -17 3 2 0.12 2.00 1.33 o -15 3 2 28.15 28.47 1.26 o -13 3 2 236.50 255.57 8.50 o -11 3 2 16.97 18.03 0.68 o -9 3 2 9.60 5.23 0.42 o -7 3 2 60.80 67.86 1.08 o -5 3 2 0.11 0.84 0.42 o -3 3 2 0.43 5.17 0.49 o -1 3 2 10.12 14.09 0.79 o 1 3 2 84.51 81.23 1.62 o 3 3 2 5.28 5.11 0.63 o 5 3 2 309.88 341.89 3.93 o 7 3 2 45.92 40.61 1.11 o 9 3 2 3.91 3.81 2.41 o 11 3 2 30.94 31.95 1.97 o 13 3 2 76.78 64.32 4.52 o 15 3 2 2.18 2.64 1.05 o 17 3 2 11.67 10.84 1.87 o 19 3 2 0.03 3.94 2.28 o -20 4 2 0.22 0.10 6.04 o -18 4 2 0.00 1.29 2.41 o -16 4 2 6.06 6.50 1.00 o -14 4 2 100.29 97.49 2.92 o -12 4 2 28.68 24.71 1.52 o -10 4 2 7.46 3.39 0.74 o -8 4 2 0.21 1.04 0.98 o -6 4 2 204.81 250.47 8.01 o -4 4 2 0.30 0.92 0.40 o -2 4 2 2233.90 2182.10 37.24 o 0 4 2 618.54 596.46 7.17 o 2 4 2 608.46 592.68 6.60 o 4 4 2 3115.97 3191.20 35.98 o 6 4 2 2598.92 2803.72 40.29 o 8 4 2 321.38 298.02 8.11 o 10 4 2 96.61 100.48 2.43 o 12 4 2 277.66 259.33 13.76 o 14 4 2 36.69 30.06 2.75 o 16 4 2 34.15 30.11 3.52 o 18 4 2 0.55 2.42 1.96 o -19 5 2 2.99 0.57 2.38 o -17 5 2 0.99 0.37 1.97 o -15 5 2 31.89 33.01 2.88 o -13 5 2 77.89 91.68 3.79 o -11 5 2 58.06 57.17 1.95 o -9 5 2 73.73 63.63 2.11 o -7 5 2 247.92 253.19 7.81 o -5 5 2 423.38 413.33 6.52 o -3 5 2 473.63 449.26 13.61 o -1 5 2 1073.66 1087.78 18.23 o 1 5 2 1.09 4.36 0.61 o 3 5 2 109.19 114.95 4.13 o 5 5 2 1.47 2.79 1.13 o 7 5 2 94.59 88.56 2.12 o 9 5 2 9.46 9.90 1.52 o 11 5 2 39.24 36.50 2.90 o 13 5 2 72.48 81.66 2.78 o 15 5 2 15.25 12.86 2.39 o 17 5 2 15.46 23.74 5.03 o -18 6 2 0.00 2.00 2.85 o -16 6 2 1.66 1.66 3.44 o -14 6 2 61.91 63.32 5.58 o -12 6 2 21.73 25.80 4.91 o -10 6 2 28.70 30.96 5.21 o -8 6 2 2.39 4.83 0.98 o -6 6 2 59.08 55.22 4.13 o -4 6 2 0.04 0.54 0.54 o -2 6 2 314.49 322.41 4.65 o 0 6 2 24.97 30.07 1.23 o 2 6 2 159.11 167.95 3.02 o 4 6 2 755.88 800.33 13.65 o 6 6 2 1292.45 1388.48 26.72 o 8 6 2 0.76 2.34 0.88 o 10 6 2 12.40 8.67 0.71 o 12 6 2 127.27 120.66 5.85 o 14 6 2 37.00 34.22 7.03 o 16 6 2 12.17 4.44 2.92 o -17 7 2 0.14 1.54 4.91 o -15 7 2 2.09 0.79 3.98 o -13 7 2 1.25 1.12 2.19 o -11 7 2 0.05 0.02 2.06 o -9 7 2 11.07 11.08 1.18 o -7 7 2 6.60 5.26 0.94 o -5 7 2 0.36 2.06 0.49 o -3 7 2 1.79 1.20 1.28 o -1 7 2 21.23 18.86 0.75 o 1 7 2 53.38 59.96 1.56 o 3 7 2 54.93 55.63 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