#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:31:58 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180739 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/60/2006016.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_2006016_Fobs loop_ _publ_author_name 'Bolte, M.' 'Degen, A.' 'R\"uhl, S.' _publ_section_title ; Twinned Crystal Structure of Bis(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexenyl)phenylmethane at 150K ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 340 _journal_page_last 342 _journal_volume 53 _journal_year 1997 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 20.7727 _cell_length_b 20.7727 _cell_length_c 36.6751 _exptl_crystal_F_000 6336.00 _reflns_d_resolution_high 0.7979 _cod_data_source_file sk1062sup2.hkl _cod_data_source_block p1twin #BEGIN Tags that were not found in dictionaries: _shelx_title ' p1_twin in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 962.48 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 0 2 0 184233.37 144517.20 15270.24 o 2 2 0 585.17 556.92 20.09 o -2 4 0 923716.75 732380.31 19543.76 o 0 4 0 371943.03 319174.31 7830.58 o 2 4 0 926369.25 735235.12 20390.62 o 4 4 0 31450.80 28737.38 661.68 o -4 6 0 43896.64 41304.95 994.44 o -2 6 0 68889.30 61767.61 1519.43 o 0 6 0 5390.31 5040.79 97.30 o 2 6 0 68691.03 63456.63 1249.23 o 4 6 0 41315.04 39172.78 835.31 o 6 6 0 101.91 145.28 25.94 o -6 8 0 6146.58 6218.24 132.94 o -4 8 0 11364.53 12066.32 219.90 o -2 8 0 30489.57 29460.81 771.46 o 0 8 0 7036.25 5855.95 116.95 o 2 8 0 28327.73 28302.02 655.17 o 4 8 0 11059.38 11989.33 203.09 o 6 8 0 5933.84 5927.47 93.71 o 8 8 0 3618.48 3297.30 82.27 o -8 10 0 29866.80 31333.24 578.25 o -6 10 0 6539.05 7005.26 149.30 o -4 10 0 9422.91 10538.38 234.77 o -2 10 0 4075.18 4005.32 79.83 o 0 10 0 46660.63 43633.23 1275.41 o 2 10 0 4172.93 4158.44 104.61 o 4 10 0 9338.33 10613.69 184.33 o 6 10 0 6857.54 7188.68 114.49 o 8 10 0 28997.39 30246.65 570.77 o 10 10 0 23623.41 21628.18 486.38 o -10 12 0 3891.01 3448.69 66.10 o -8 12 0 956.87 1136.74 46.35 o -6 12 0 2.61 43.86 21.20 o -4 12 0 25059.90 24764.79 610.19 o -2 12 0 24381.24 23926.67 534.40 o 0 12 0 31751.75 33035.80 629.18 o 2 12 0 22862.43 23361.19 379.01 o 4 12 0 25970.33 26405.17 350.45 o 6 12 0 2.62 44.81 34.73 o 8 12 0 896.54 1108.09 55.18 o 10 12 0 3792.78 3411.66 79.65 o 12 12 0 2138.42 1958.79 80.58 o -12 14 0 6517.64 5957.27 112.38 o -10 14 0 12.94 -14.14 34.35 o -8 14 0 15031.38 15419.79 218.44 o -6 14 0 12044.55 12124.48 287.22 o -4 14 0 2144.38 2140.95 56.44 o -2 14 0 34221.52 33870.00 365.66 o 0 14 0 129.28 72.21 18.09 o 2 14 0 33341.46 32628.61 521.99 o 4 14 0 1990.53 2050.84 68.75 o 6 14 0 11957.18 12115.48 205.69 o 8 14 0 14207.14 14306.83 272.64 o 10 14 0 12.64 -27.37 27.37 o 12 14 0 6194.46 5729.61 132.86 o 14 14 0 1543.91 1208.88 79.25 o -14 16 0 1279.57 1270.38 63.18 o -12 16 0 431.24 463.35 60.56 o -10 16 0 2315.90 2404.41 100.93 o -8 16 0 25194.94 25501.24 604.80 o -6 16 0 15075.40 14623.81 292.97 o -4 16 0 11857.27 11229.31 153.43 o -2 16 0 19130.29 19311.41 242.94 o 0 16 0 73641.89 73043.64 815.61 o 2 16 0 18779.53 18566.57 256.60 o 4 16 0 12612.95 11798.50 208.90 o 6 16 0 16062.48 15781.57 284.26 o 8 16 0 26714.11 27038.60 333.15 o 10 16 0 2152.11 2143.58 89.37 o 12 16 0 465.95 389.12 50.85 o 14 16 0 1284.93 1260.50 83.59 o 16 16 0 1145.90 1236.96 121.73 o -16 18 0 1194.92 1245.20 113.58 o -14 18 0 4797.45 4708.39 106.08 o -12 18 0 3993.53 3646.91 140.94 o -10 18 0 2337.45 2144.34 114.80 o -8 18 0 5882.03 6492.18 214.18 o -6 18 0 465.15 613.69 64.04 o -4 18 0 12881.07 12323.64 311.07 o -2 18 0 4190.31 3918.92 153.82 o 0 18 0 83018.18 78752.71 1019.93 o 2 18 0 3902.15 3787.75 75.27 o 4 18 0 13924.01 13579.52 184.19 o 6 18 0 460.31 528.39 80.06 o 8 18 0 5526.78 5921.57 246.80 o 10 18 0 2520.36 2434.14 84.20 o 12 18 0 3704.06 3416.66 213.80 o 14 18 0 4479.39 4062.54 97.18 o 16 18 0 1198.59 1239.84 70.53 o -14 20 0 3334.12 3202.52 164.49 o -12 20 0 516.18 536.68 110.24 o -10 20 0 2427.88 2374.07 179.90 o -8 20 0 816.66 992.39 151.26 o -6 20 0 7374.70 6929.71 146.81 o -4 20 0 4294.05 4191.26 130.67 o -2 20 0 2141.03 2005.92 66.79 o 0 20 0 17.89 55.17 62.02 o 2 20 0 2312.65 2558.00 116.72 o 4 20 0 4402.16 4404.49 86.70 o 6 20 0 7851.68 7754.54 126.91 o 8 20 0 767.15 908.50 79.05 o 10 20 0 2318.40 2210.83 127.40 o 12 20 0 528.96 708.63 53.33 o 14 20 0 3153.23 3126.10 90.11 o -12 22 0 351.43 674.21 117.43 o -10 22 0 1737.38 1594.10 112.27 o -8 22 0 853.02 886.76 156.60 o -6 22 0 2952.76 3004.20 84.04 o -4 22 0 2372.36 2074.21 159.35 o -2 22 0 336.05 465.17 53.16 o 0 22 0 3379.49 3789.34 93.88 o 2 22 0 312.58 347.75 109.79 o 4 22 0 2210.90 2070.86 108.63 o 6 22 0 3140.80 3036.05 101.65 o 8 22 0 851.37 782.37 92.18 o 10 22 0 1868.28 1763.49 181.44 o 12 22 0 327.88 619.19 93.41 o -10 24 0 1020.06 992.84 104.09 o -6 24 0 3349.56 3409.13 136.81 o -4 24 0 773.41 908.91 263.93 o -2 24 0 641.31 726.57 137.53 o 0 24 0 46.66 279.02 101.35 o 2 24 0 668.34 656.08 104.01 o 4 24 0 832.90 910.78 108.67 o 6 24 0 3105.38 3034.62 94.80 o 8 24 0 2703.29 2305.95 146.79 o -1 2 1 72362.16 64520.91 1926.92 o 1 2 1 71515.59 64859.75 1796.22 o -2 3 1 49368.34 45228.74 746.03 o 0 3 1 6303.19 5787.44 103.87 o 2 3 1 50547.46 47001.85 761.31 o -3 4 1 45468.43 43017.33 714.80 o -1 4 1 31052.79 27867.87 491.30 o 1 4 1 31906.63 29012.39 424.44 o 3 4 1 47102.11 44343.49 665.43 o -4 5 1 3014.45 3026.57 37.33 o -2 5 1 85175.20 77033.52 1009.12 o 0 5 1 1862.93 1894.28 37.57 o 2 5 1 81313.08 73956.35 1153.21 o 4 5 1 3002.37 3064.92 36.24 o -5 6 1 2479.84 2560.06 36.02 o -3 6 1 6427.61 6477.86 83.13 o -1 6 1 42637.95 39977.66 621.77 o 1 6 1 43844.14 42152.32 516.44 o 3 6 1 6841.43 6929.40 96.60 o 5 6 1 2623.39 2708.39 31.08 o -6 7 1 35085.46 34039.96 408.12 o -4 7 1 73773.16 69317.74 989.66 o -2 7 1 497.51 535.32 9.57 o 0 7 1 154.02 183.76 15.92 o 2 7 1 487.45 526.40 17.44 o 4 7 1 75509.93 72264.49 839.03 o 6 7 1 34139.39 33234.27 447.22 o -7 8 1 4150.79 4791.79 77.23 o -5 8 1 4135.68 3825.86 65.21 o -3 8 1 6185.22 6690.76 81.26 o -1 8 1 3888.64 3483.45 52.05 o 1 8 1 3917.50 3613.36 57.27 o 3 8 1 6031.56 6553.77 100.91 o 5 8 1 3826.04 3568.40 68.13 o 7 8 1 4387.85 5046.56 72.41 o -8 9 1 13517.19 13200.35 166.30 o -6 9 1 11173.50 12093.01 136.01 o -4 9 1 282.04 308.81 15.35 o -2 9 1 7706.94 7766.94 122.15 o 0 9 1 1730.72 1447.77 27.41 o 2 9 1 7794.55 8011.66 84.46 o 4 9 1 260.98 312.67 16.09 o 6 9 1 11461.10 12376.15 129.85 o 8 9 1 13147.24 12813.11 152.11 o -9 10 1 2768.29 2812.36 52.41 o -7 10 1 5688.48 5925.09 101.14 o -5 10 1 1990.57 2487.54 35.54 o -3 10 1 2402.01 2650.31 27.69 o -1 10 1 4337.40 4812.36 87.03 o 1 10 1 4686.24 5185.87 73.04 o 3 10 1 2243.42 2515.18 41.30 o 5 10 1 1844.98 2258.33 34.22 o 7 10 1 5378.03 5488.55 90.30 o 9 10 1 2816.03 2862.39 59.08 o -10 11 1 13829.76 13975.88 213.51 o -8 11 1 16286.35 16277.40 231.04 o -6 11 1 1003.86 1014.94 31.32 o -4 11 1 4958.59 5188.34 73.14 o -2 11 1 3595.65 3449.73 47.63 o 0 11 1 1962.13 2083.06 36.35 o 2 11 1 3423.22 3378.44 45.33 o 4 11 1 4947.30 5389.39 59.49 o 6 11 1 928.73 926.80 18.89 o 8 11 1 17092.54 17144.35 230.46 o 10 11 1 13197.35 13597.71 181.57 o -11 12 1 8559.55 8434.87 108.09 o -9 12 1 1353.30 1314.01 51.63 o -7 12 1 21054.32 21384.54 302.45 o -5 12 1 2049.31 2248.46 44.49 o -3 12 1 1433.60 1445.92 28.39 o -1 12 1 157.10 275.41 14.15 o 1 12 1 145.40 257.04 15.57 o 3 12 1 1330.66 1363.29 20.16 o 5 12 1 2209.20 2456.99 45.71 o 7 12 1 21009.32 21339.56 264.67 o 9 12 1 1420.66 1367.29 27.02 o 11 12 1 8292.20 8207.67 149.90 o -12 13 1 2657.13 2573.76 46.71 o -10 13 1 2522.11 2455.70 52.24 o -8 13 1 3859.08 3662.76 63.61 o -6 13 1 2703.38 2755.42 49.49 o -4 13 1 9420.62 9459.22 134.79 o -2 13 1 2962.84 3139.44 55.42 o 0 13 1 498.95 641.40 21.46 o 2 13 1 2749.81 2936.80 34.95 o 4 13 1 10183.44 10329.56 94.44 o 6 13 1 2662.34 2764.03 53.51 o 8 13 1 3899.27 3667.70 43.37 o 10 13 1 2354.35 2173.28 35.56 o 12 13 1 2817.13 2708.33 63.43 o -13 14 1 588.53 576.76 27.27 o -11 14 1 1785.62 1792.27 38.96 o -9 14 1 1608.19 1782.58 80.14 o -7 14 1 2204.26 2277.69 47.23 o -5 14 1 5015.32 5204.59 67.79 o -3 14 1 170.82 179.09 26.06 o -1 14 1 2614.56 2673.73 62.73 o 1 14 1 2805.78 3036.53 53.04 o 3 14 1 176.14 166.22 17.55 o 5 14 1 4674.07 4581.73 101.21 o 7 14 1 2279.53 2318.91 57.80 o 9 14 1 1565.91 1648.69 43.87 o 11 14 1 1873.82 1901.86 51.53 o 13 14 1 588.27 670.82 31.58 o -14 15 1 727.65 677.33 49.87 o -12 15 1 2522.39 2639.43 51.95 o -10 15 1 1599.11 1415.67 49.43 o -8 15 1 3883.63 3740.37 57.17 o -6 15 1 4894.83 4904.91 76.10 o -4 15 1 2138.20 2138.30 43.18 o -2 15 1 3035.68 3028.08 37.81 o 0 15 1 2709.89 2789.56 46.86 o 2 15 1 3204.67 3189.51 70.29 o 4 15 1 2105.23 2128.31 42.52 o 6 15 1 5161.13 5143.66 62.45 o 8 15 1 3822.38 3684.90 56.43 o 10 15 1 1570.05 1352.03 57.25 o 12 15 1 2351.43 2156.75 76.89 o 14 15 1 722.30 607.61 45.78 o -15 16 1 70.93 100.42 30.57 o -13 16 1 1591.49 1446.18 41.40 o -11 16 1 2367.05 2134.92 56.24 o -9 16 1 6571.03 6424.98 82.89 o -7 16 1 9131.70 9158.46 93.39 o -5 16 1 532.71 618.32 27.43 o -3 16 1 7860.32 7884.35 86.56 o -1 16 1 6475.83 6188.07 90.46 o 1 16 1 6980.75 6605.15 84.41 o 3 16 1 8467.55 8397.60 110.58 o 5 16 1 512.49 501.24 28.15 o 7 16 1 9411.17 9189.94 94.62 o 9 16 1 6213.47 5912.24 69.80 o 11 16 1 2233.88 1978.26 58.38 o 13 16 1 1658.20 1553.91 42.24 o 15 16 1 76.62 95.26 33.11 o -16 17 1 511.10 551.68 54.99 o -14 17 1 484.71 542.77 50.15 o -12 17 1 231.60 289.10 55.27 o -10 17 1 2083.84 2094.04 47.69 o -8 17 1 1126.28 1148.76 55.36 o -6 17 1 473.20 473.95 50.35 o -4 17 1 3023.56 2863.32 65.39 o -2 17 1 750.96 935.01 38.88 o 0 17 1 33.93 24.67 25.95 o 2 17 1 696.82 771.96 30.56 o 4 17 1 3197.10 3062.37 61.21 o 6 17 1 438.57 487.42 42.88 o 8 17 1 1047.01 1125.39 57.65 o 10 17 1 2127.04 2137.59 48.67 o 12 17 1 227.75 258.53 65.35 o 14 17 1 470.18 539.46 51.19 o 16 17 1 548.29 706.42 52.71 o -17 18 1 996.21 1135.65 110.21 o -15 18 1 1891.45 1814.16 74.84 o -13 18 1 445.08 440.36 42.62 o -11 18 1 1710.34 1690.37 58.76 o -9 18 1 1165.61 994.49 44.26 o -7 18 1 4635.64 4771.84 86.12 o -5 18 1 2393.53 2281.02 41.02 o -3 18 1 68.56 42.47 19.47 o -1 18 1 1611.47 1880.56 61.11 o 1 18 1 1721.50 1879.07 40.08 o 3 18 1 67.98 93.31 35.32 o 5 18 1 2466.99 2137.48 130.34 o 7 18 1 4364.18 4305.99 69.26 o 9 18 1 1185.37 1204.22 44.68 o 11 18 1 1792.08 1733.81 58.76 o 13 18 1 448.60 457.18 51.65 o 15 18 1 1804.22 1595.88 52.83 o 17 18 1 1073.79 1288.34 58.37 o -16 19 1 1205.73 1542.00 112.30 o -14 19 1 1185.50 1127.37 43.04 o -12 19 1 5914.71 6227.89 120.42 o -10 19 1 1234.40 1265.92 71.42 o -8 19 1 2488.27 2624.51 53.34 o -6 19 1 469.55 427.06 34.25 o -4 19 1 1402.91 1363.96 53.80 o -2 19 1 1657.31 1345.68 36.27 o 0 19 1 8541.16 8509.47 103.24 o 2 19 1 1632.26 1424.97 58.18 o 4 19 1 1507.09 1499.99 43.77 o 6 19 1 489.75 547.94 53.34 o 8 19 1 2550.52 2563.01 47.54 o 10 19 1 1146.28 1320.80 60.40 o 12 19 1 5634.57 5858.73 94.91 o 14 19 1 1276.96 1383.76 49.05 o 16 19 1 1288.74 1678.55 80.47 o -15 20 1 657.75 656.17 110.60 o -13 20 1 453.28 322.96 39.22 o -11 20 1 578.52 519.16 39.60 o -9 20 1 984.69 1010.24 70.62 o -7 20 1 813.49 893.31 55.86 o -5 20 1 2921.14 2939.42 75.48 o -3 20 1 123.70 183.58 38.67 o -1 20 1 720.13 798.91 69.73 o 1 20 1 717.51 759.77 42.83 o 3 20 1 114.44 213.99 33.01 o 5 20 1 3132.79 3195.22 62.51 o 7 20 1 850.25 990.24 60.50 o 9 20 1 1054.46 1235.45 48.42 o 11 20 1 624.16 829.42 38.80 o 13 20 1 428.72 481.39 61.28 o 15 20 1 609.93 956.81 51.92 o -14 21 1 987.69 1332.33 194.83 o -12 21 1 439.41 512.79 88.64 o -10 21 1 1922.61 1995.96 54.09 o -8 21 1 337.02 308.95 37.89 o -6 21 1 3304.52 3121.09 93.90 o -4 21 1 2605.90 2546.56 71.42 o -2 21 1 100.62 125.94 39.44 o 0 21 1 2850.51 2830.73 56.96 o 2 21 1 93.86 58.54 27.88 o 4 21 1 2723.63 2780.32 60.63 o 6 21 1 3210.93 3076.10 71.60 o 8 21 1 350.49 460.71 65.04 o 10 21 1 1857.02 1803.27 75.53 o 12 21 1 468.72 617.06 53.97 o -13 22 1 193.01 378.44 63.03 o -11 22 1 2096.52 2115.69 99.15 o -9 22 1 180.41 592.69 175.45 o -7 22 1 482.04 572.35 48.42 o -5 22 1 246.86 74.03 64.18 o -3 22 1 315.65 241.19 56.71 o -1 22 1 357.42 407.72 63.99 o 1 22 1 371.33 423.54 41.79 o 3 22 1 328.73 270.31 38.71 o 5 22 1 255.44 261.19 72.61 o 7 22 1 476.58 660.70 53.90 o 9 22 1 175.62 344.94 43.82 o 11 22 1 2032.54 2184.34 89.72 o -12 23 1 634.04 1185.00 117.43 o -10 23 1 399.70 450.99 87.81 o -8 23 1 1579.10 1540.27 53.15 o -6 23 1 1487.65 1490.17 60.41 o -4 23 1 166.13 321.42 84.23 o -2 23 1 1818.43 1891.39 123.70 o 0 23 1 124.54 119.88 53.21 o 2 23 1 1754.79 1714.13 99.05 o 4 23 1 155.68 203.23 87.55 o 6 23 1 1412.23 1618.53 62.57 o 8 23 1 1669.40 1489.45 87.33 o 10 23 1 431.26 589.71 65.09 o -9 24 1 846.13 888.41 71.71 o -7 24 1 3405.88 3862.59 169.38 o -5 24 1 49.91 2.56 43.52 o -3 24 1 975.79 1166.48 69.43 o -1 24 1 1098.71 1171.34 103.84 o 1 24 1 1092.48 1184.53 81.46 o 3 24 1 1016.56 1107.77 68.38 o 5 24 1 53.44 168.72 54.39 o 7 24 1 3184.07 3645.33 123.88 o 9 24 1 849.28 1117.76 136.11 o -4 25 1 1064.32 2057.74 149.46 o -2 25 1 130.23 33.23 146.79 o 0 25 1 558.36 516.97 86.74 o 2 25 1 140.73 244.98 66.98 o 1 1 2 11653.87 9703.69 345.48 o 0 2 2 20916.14 20678.43 185.05 o 2 2 2 6916.29 6424.32 53.13 o -1 3 2 8853.54 8146.79 74.62 o 1 3 2 8345.33 7771.44 81.81 o 3 3 2 222277.12 196626.73 2755.09 o -2 4 2 46020.84 42970.04 453.18 o 0 4 2 2681.23 2356.78 24.05 o 2 4 2 44608.76 41929.51 469.86 o 4 4 2 90840.13 86186.23 1066.87 o -3 5 2 9135.16 8970.74 130.27 o -1 5 2 29273.47 27361.01 247.33 o 1 5 2 29175.27 27446.11 281.93 o 3 5 2 9488.94 9378.05 101.48 o 5 5 2 28562.40 27637.95 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