#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/44/2014439.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_2014439_Fobs loop_ _publ_author_name 'Goetz, Sandrine' 'Barreira Fontecha, Julia' 'McKee, Vickie' _publ_section_title ; 5,5'-Di-tert-butyl-2,2'-dihydroxy-3,3'-methanediyldibenzaldehyde and its allyl-protected dialcohol and dialdehyde precursors ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o776 _journal_page_last o780 _journal_volume 60 _journal_year 2004 _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 120.618 _cell_angle_gamma 90.000 _cell_length_a 26.8090 _cell_length_b 8.4543 _cell_length_c 21.3720 _exptl_crystal_F_000 1584.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file bm1580IVbsup5.hkl _[local]_cod_data_source_block IVb #BEGIN Tags that were not found in dictionaries: _shelx_title ' IVb in space group C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 376.43 _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 140116.83 132366.59 4616.38 o 4 0 0 5324.25 5033.78 133.34 o 6 0 0 7669.21 7443.49 195.43 o 8 0 0 1174.97 1230.64 37.17 o 10 0 0 1145.43 1224.93 59.66 o 12 0 0 1577.31 1714.09 78.23 o 14 0 0 224.03 160.88 32.58 o 16 0 0 140.49 157.07 34.30 o 18 0 0 256.03 183.65 38.89 o 20 0 0 150.62 68.46 34.72 o 22 0 0 2173.09 1814.50 138.82 o 24 0 0 1028.33 1152.20 103.93 o 26 0 0 9.63 -7.43 44.72 o 1 1 0 0.13 11.64 3.64 o 3 1 0 2818.80 2482.68 46.13 o 5 1 0 4955.24 4609.91 74.66 o 7 1 0 1278.09 1301.55 28.12 o 9 1 0 0.01 5.52 5.69 o 11 1 0 3924.60 4144.71 84.92 o 13 1 0 0.28 0.21 9.80 o 15 1 0 63.10 34.36 18.15 o 17 1 0 30.47 14.82 18.67 o 19 1 0 517.33 410.45 40.42 o 21 1 0 223.84 181.22 32.43 o 23 1 0 0.03 -26.60 26.60 o 25 1 0 26.71 6.98 28.62 o 27 1 0 12.87 7.15 32.97 o 0 2 0 141697.73 148278.80 3002.66 o 2 2 0 22487.77 22202.55 325.75 o 4 2 0 3347.61 2966.32 92.64 o 6 2 0 2186.05 2202.39 43.22 o 8 2 0 1592.91 1360.59 34.98 o 10 2 0 305.93 312.73 26.23 o 12 2 0 1876.94 1787.96 50.77 o 14 2 0 820.14 908.31 64.39 o 16 2 0 15.63 14.26 18.15 o 18 2 0 2061.38 1898.35 70.81 o 20 2 0 302.78 235.87 34.06 o 22 2 0 207.19 137.56 32.87 o 24 2 0 15.41 -18.91 25.57 o 26 2 0 8.05 15.32 32.54 o 1 3 0 20.74 19.89 6.42 o 3 3 0 484.94 593.08 19.39 o 5 3 0 886.25 811.37 23.63 o 7 3 0 7572.99 7511.63 114.94 o 9 3 0 332.32 297.37 26.87 o 11 3 0 2476.58 2416.57 68.63 o 13 3 0 11.42 -1.42 12.65 o 15 3 0 238.12 231.12 23.40 o 17 3 0 218.75 236.23 31.20 o 19 3 0 599.04 674.96 52.31 o 21 3 0 435.78 552.85 58.90 o 23 3 0 4.56 2.69 29.25 o 25 3 0 30.83 43.13 33.55 o 0 4 0 28656.88 26014.13 548.10 o 2 4 0 245.26 279.39 17.02 o 4 4 0 539.48 596.06 23.40 o 6 4 0 681.39 720.17 39.25 o 8 4 0 1168.84 1095.86 35.81 o 10 4 0 29.74 12.53 12.15 o 12 4 0 86.24 82.98 15.30 o 14 4 0 88.18 65.38 17.68 o 16 4 0 595.21 637.64 90.25 o 18 4 0 1022.72 1109.55 75.11 o 20 4 0 29.01 -14.16 23.60 o 22 4 0 47.48 56.23 30.52 o 24 4 0 40.64 -16.76 37.79 o 1 5 0 267.66 357.02 23.62 o 3 5 0 1310.74 1208.50 47.02 o 5 5 0 1977.92 2064.45 48.59 o 7 5 0 4100.86 4273.60 113.45 o 9 5 0 87.40 102.32 17.92 o 11 5 0 11.53 2.66 14.60 o 13 5 0 308.59 393.43 37.11 o 15 5 0 1251.58 1413.47 63.77 o 17 5 0 1485.60 1610.86 80.04 o 19 5 0 171.23 135.06 38.96 o 21 5 0 33.23 5.72 35.53 o 23 5 0 10.73 -7.19 37.14 o 0 6 0 5111.49 5576.46 187.91 o 2 6 0 3861.07 3713.90 115.94 o 4 6 0 222.57 183.02 21.45 o 6 6 0 594.71 551.45 40.21 o 8 6 0 202.72 225.02 25.11 o 10 6 0 102.43 89.24 20.63 o 12 6 0 221.79 175.78 28.45 o 14 6 0 20.97 -20.14 20.14 o 16 6 0 14.84 0.27 23.54 o 18 6 0 242.41 210.85 44.90 o 20 6 0 521.71 505.94 105.18 o 22 6 0 262.60 318.24 56.56 o 1 7 0 117.33 82.39 22.34 o 3 7 0 486.31 572.69 56.41 o 5 7 0 904.03 1153.44 62.45 o 7 7 0 287.29 278.18 34.07 o 9 7 0 256.37 295.17 31.32 o 11 7 0 10.26 -8.58 20.90 o 13 7 0 183.30 227.31 34.99 o 15 7 0 615.26 811.34 72.85 o 17 7 0 191.67 179.24 52.33 o 19 7 0 169.12 183.80 45.64 o 0 8 0 885.29 1174.04 94.67 o 2 8 0 83.79 115.45 29.85 o 4 8 0 14.00 9.93 22.17 o 6 8 0 160.26 125.85 29.96 o 8 8 0 16.00 9.87 22.97 o 10 8 0 26.85 31.88 24.75 o 12 8 0 107.07 105.20 30.29 o 14 8 0 455.57 385.76 54.48 o 16 8 0 293.06 375.26 55.59 o 1 9 0 5.23 -24.18 24.18 o 3 9 0 22.45 19.03 27.81 o 5 9 0 137.88 174.33 38.83 o 7 9 0 6.09 -25.84 25.84 o 9 9 0 11.67 6.80 27.57 o 11 9 0 125.41 126.94 39.14 o 0 10 0 4.74 -43.06 43.06 o 2 10 0 114.76 122.94 37.98 o -27 1 1 453.19 492.24 54.71 o -25 1 1 10.94 4.09 26.71 o -23 1 1 181.05 125.66 31.21 o -21 1 1 1330.04 1295.52 107.49 o -19 1 1 655.34 737.76 52.96 o -17 1 1 25.26 25.57 17.89 o -15 1 1 2696.60 2672.47 79.38 o -13 1 1 7977.52 8145.96 151.32 o -11 1 1 358.60 328.04 24.41 o -9 1 1 165.34 244.13 18.21 o -7 1 1 2862.65 3157.28 55.08 o -5 1 1 62608.32 64571.88 928.41 o -3 1 1 21483.74 20260.48 363.40 o -1 1 1 672.77 568.56 13.61 o 3 1 1 2506.11 2436.46 45.69 o 5 1 1 1.01 4.09 7.31 o 7 1 1 873.02 791.47 22.82 o 9 1 1 4642.83 4663.75 87.29 o 11 1 1 973.57 941.64 26.45 o 13 1 1 525.54 431.17 26.02 o 15 1 1 3776.13 4239.34 111.63 o 17 1 1 835.04 910.42 55.99 o 19 1 1 1455.98 1521.25 64.99 o 21 1 1 369.44 388.49 43.65 o 23 1 1 67.33 29.39 27.13 o 25 1 1 31.70 92.26 34.43 o -26 2 1 8.24 -17.70 30.45 o -24 2 1 6.86 -26.67 26.67 o -22 2 1 384.18 338.99 41.14 o -20 2 1 3775.57 4040.40 118.02 o -18 2 1 2256.45 2095.93 89.52 o -16 2 1 139.38 112.29 22.15 o -14 2 1 589.12 601.19 33.15 o -12 2 1 986.93 918.00 26.59 o -10 2 1 556.69 496.85 32.36 o -8 2 1 3961.19 3635.02 65.55 o -6 2 1 2894.44 2787.74 56.26 o -4 2 1 15567.49 14937.21 274.23 o -2 2 1 25905.46 26087.16 381.16 o 0 2 1 4279.16 4595.61 74.15 o 2 2 1 16256.06 16035.30 262.39 o 4 2 1 1261.45 1020.58 35.64 o 6 2 1 677.81 710.87 21.38 o 8 2 1 3868.06 3879.69 85.01 o 10 2 1 970.15 986.94 28.33 o 12 2 1 2559.59 2409.01 52.13 o 14 2 1 7.65 -1.61 12.15 o 16 2 1 633.04 591.26 43.79 o 18 2 1 434.69 361.59 38.38 o 20 2 1 47.69 75.03 27.31 o 22 2 1 416.98 334.64 40.39 o 24 2 1 49.37 39.27 32.04 o 26 2 1 44.39 58.26 36.61 o -25 3 1 136.72 162.57 39.07 o -23 3 1 2.28 -0.28 25.47 o -21 3 1 770.35 839.81 58.86 o -19 3 1 125.73 50.96 21.47 o -17 3 1 1339.68 1315.06 58.26 o -15 3 1 909.07 883.87 45.76 o -13 3 1 662.12 773.83 66.31 o -11 3 1 1176.39 1301.47 38.29 o -9 3 1 176.80 177.75 14.90 o -7 3 1 7810.22 8117.79 132.11 o -5 3 1 6904.18 6200.74 95.05 o -3 3 1 808.78 1039.69 26.16 o -1 3 1 55.75 68.69 10.66 o 1 3 1 3.25 -5.57 5.57 o 3 3 1 482.11 492.05 20.92 o 5 3 1 419.54 445.79 19.95 o 7 3 1 27.90 19.63 9.21 o 9 3 1 228.39 183.08 19.74 o 11 3 1 1004.05 846.80 34.26 o 13 3 1 864.76 830.74 72.43 o 15 3 1 1712.22 1676.01 66.98 o 17 3 1 1824.77 2076.96 75.12 o 19 3 1 196.53 120.69 29.73 o 21 3 1 3.77 -10.69 23.90 o 23 3 1 92.32 33.66 30.71 o 25 3 1 6.26 7.80 33.15 o -24 4 1 9.93 4.11 30.95 o -22 4 1 119.87 96.43 32.80 o -20 4 1 488.81 526.45 47.83 o -18 4 1 466.97 496.66 45.91 o -16 4 1 51.48 52.84 18.25 o -14 4 1 22.10 2.76 14.18 o -12 4 1 75.75 45.99 13.11 o -10 4 1 819.56 828.86 29.25 o -8 4 1 1946.06 2064.89 52.58 o -6 4 1 2109.03 1980.76 44.80 o -4 4 1 1266.01 1339.75 33.73 o -2 4 1 2353.05 1969.45 46.80 o 0 4 1 95.49 102.70 11.92 o 2 4 1 1828.82 1863.80 41.41 o 4 4 1 3316.99 3350.88 71.08 o 6 4 1 690.58 679.58 25.88 o 8 4 1 0.57 -9.13 9.13 o 10 4 1 19.79 28.41 11.37 o 12 4 1 1258.92 1191.46 37.82 o 14 4 1 98.97 56.22 17.41 o 16 4 1 11.92 -14.96 18.33 o 18 4 1 43.62 14.74 23.26 o 20 4 1 148.50 124.25 32.42 o 22 4 1 23.76 -24.33 34.01 o 24 4 1 12.81 0.73 37.06 o -23 5 1 2.55 -36.74 36.74 o -21 5 1 3.18 -26.29 33.23 o -19 5 1 14.70 0.18 29.41 o -17 5 1 291.66 259.99 34.80 o -15 5 1 882.59 942.45 52.45 o -13 5 1 679.94 728.70 35.80 o -11 5 1 178.38 164.49 22.70 o -9 5 1 0.60 1.32 11.00 o -7 5 1 1110.38 1056.44 33.23 o -5 5 1 3216.35 3064.15 63.54 o -3 5 1 3976.41 4110.54 79.41 o -1 5 1 9.90 -0.58 9.12 o 1 5 1 837.37 837.59 28.80 o 3 5 1 213.19 221.89 17.19 o 5 5 1 54.10 22.99 10.93 o 7 5 1 29.10 14.65 13.76 o 9 5 1 1.45 -2.13 13.12 o 11 5 1 2.36 -8.88 14.83 o 13 5 1 1877.39 1714.53 82.32 o 15 5 1 204.02 234.97 33.96 o 17 5 1 301.05 215.43 42.25 o 19 5 1 1171.77 1320.66 89.47 o 21 5 1 328.19 436.36 58.00 o 23 5 1 11.85 -37.82 37.82 o -22 6 1 2.26 -38.11 38.11 o -20 6 1 19.10 0.85 34.88 o -18 6 1 74.47 54.32 44.81 o -16 6 1 440.82 498.66 46.46 o -14 6 1 351.29 343.17 37.08 o -12 6 1 64.30 25.61 20.14 o -10 6 1 102.66 121.60 27.65 o -8 6 1 438.67 404.08 30.65 o -6 6 1 340.39 383.28 29.75 o -4 6 1 16.16 6.96 16.90 o -2 6 1 342.66 379.92 36.34 o 0 6 1 427.69 551.59 45.82 o 2 6 1 240.17 226.75 23.91 o 4 6 1 177.17 167.79 21.39 o 6 6 1 27.84 16.37 14.45 o 8 6 1 19.79 -9.32 16.24 o 10 6 1 21.37 -1.86 16.01 o 12 6 1 24.91 46.72 22.92 o 14 6 1 789.57 988.30 81.10 o 16 6 1 1601.67 1788.92 72.79 o 18 6 1 1716.51 1867.10 122.28 o 20 6 1 290.11 292.14 52.61 o -19 7 1 513.59 598.33 68.49 o -17 7 1 389.26 440.40 56.72 o -15 7 1 178.03 103.86 52.25 o -13 7 1 164.95 140.17 35.46 o -11 7 1 45.86 56.00 23.22 o -9 7 1 13.84 -18.93 18.93 o -7 7 1 71.46 44.40 23.15 o -5 7 1 2.07 -17.55 17.55 o -3 7 1 1486.82 1519.38 60.52 o -1 7 1 5.96 10.28 29.72 o 1 7 1 545.02 665.91 47.05 o 3 7 1 5.05 11.00 19.77 o 5 7 1 8.99 -6.78 18.42 o 7 7 1 31.24 38.39 22.68 o 9 7 1 26.84 -6.39 20.61 o 11 7 1 1180.34 1378.39 59.06 o 13 7 1 1008.55 1173.07 77.21 o 15 7 1 132.29 124.36 35.55 o 17 7 1 90.90 104.20 41.50 o 19 7 1 337.00 341.79 57.33 o -16 8 1 6.89 10.67 34.72 o -14 8 1 203.94 214.85 53.52 o -12 8 1 0.13 -26.72 26.72 o -10 8 1 0.02 -20.74 22.72 o -8 8 1 313.59 344.73 44.45 o -6 8 1 355.00 408.36 43.36 o -4 8 1 43.54 33.94 24.53 o -2 8 1 598.45 656.16 50.66 o 0 8 1 243.51 192.26 32.03 o 2 8 1 236.88 205.31 31.88 o 4 8 1 9.91 -24.25 24.25 o 6 8 1 72.78 79.26 27.40 o 8 8 1 10.28 4.52 23.93 o 10 8 1 81.55 39.46 31.42 o 12 8 1 592.30 706.49 67.92 o 14 8 1 2.21 -7.59 33.89 o -11 9 1 0.99 -27.01 27.01 o -9 9 1 12.52 -16.31 28.42 o -7 9 1 0.28 -26.11 26.11 o -5 9 1 32.24 28.54 29.79 o -3 9 1 75.39 48.52 29.95 o -1 9 1 5.83 22.94 27.01 o 1 9 1 8.94 16.06 27.12 o 3 9 1 28.76 -4.98 27.19 o 5 9 1 1.55 -19.07 27.68 o 7 9 1 22.99 -21.61 25.23 o 9 9 1 1.55 13.47 29.20 o 11 9 1 355.63 369.67 53.25 o -2 10 1 35.83 7.29 34.10 o 0 10 1 37.27 5.03 31.60 o -28 0 2 72.23 12.36 46.31 o -26 0 2 14.16 13.64 43.00 o -24 0 2 1024.83 1055.64 98.42 o -22 0 2 3175.88 3175.62 146.29 o -20 0 2 1040.39 1256.84 88.11 o -18 0 2 38.96 44.09 27.29 o -16 0 2 1451.75 1319.43 73.83 o -14 0 2 2565.30 2776.26 157.19 o -12 0 2 5400.92 5772.26 182.74 o -10 0 2 12570.45 12764.25 352.56 o -8 0 2 1382.05 1204.11 38.30 o -6 0 2 841.71 818.78 30.15 o -4 0 2 151.54 164.15 23.40 o -2 0 2 3423.75 3380.33 73.63 o 0 0 2 27521.17 26036.76 532.31 o 2 0 2 1377.59 1282.04 34.68 o 4 0 2 19068.95 19902.42 414.20 o 6 0 2 62163.70 62352.41 1273.12 o 8 0 2 21507.69 23153.00 486.87 o 10 0 2 69256.70 75721.79 1548.34 o 12 0 2 642.82 736.96 71.17 o 14 0 2 1205.66 1274.29 72.66 o 16 0 2 12.37 -9.12 26.37 o 18 0 2 190.54 157.92 40.62 o 20 0 2 665.43 574.20 70.89 o 22 0 2 51.79 108.76 43.52 o 24 0 2 2.01 -5.12 106.52 o 26 0 2 51.73 0.68 130.01 o -27 1 2 15.38 34.51 31.67 o -25 1 2 468.68 541.69 51.70 o -23 1 2 148.58 130.11 30.41 o -21 1 2 118.04 64.96 24.87 o -19 1 2 2.62 6.19 19.41 o -17 1 2 998.75 1020.56 48.84 o -15 1 2 119.91 139.41 16.22 o -13 1 2 5.72 3.20 9.42 o -11 1 2 132.55 133.11 13.79 o -9 1 2 2.24 -2.19 5.11 o -7 1 2 394.79 363.30 25.33 o -5 1 2 1391.24 1286.18 26.34 o -3 1 2 189.95 240.52 15.92 o -1 1 2 18.19 72.38 5.95 o 1 1 2 1074.68 1098.01 21.84 o 3 1 2 6696.73 6114.74 104.65 o 5 1 2 37.67 58.27 8.72 o 7 1 2 51.03 22.95 7.73 o 9 1 2 275.64 364.54 18.73 o 11 1 2 285.25 364.10 23.83 o 13 1 2 1045.75 934.20 36.26 o 15 1 2 38.31 88.46 22.81 o 17 1 2 2798.82 2871.83 91.09 o 19 1 2 43.38 37.10 21.77 o 21 1 2 4.24 -22.73 22.73 o 23 1 2 7.22 5.54 27.71 o 25 1 2 5.88 -7.92 31.67 o -28 2 2 197.54 275.11 74.61 o -26 2 2 2.79 -20.48 28.08 o -24 2 2 13.66 38.53 28.89 o -22 2 2 530.03 580.23 55.92 o -20 2 2 17.76 -11.51 21.25 o -18 2 2 54.72 51.04 29.29 o -16 2 2 25.08 47.16 17.64 o -14 2 2 5970.39 6399.18 126.37 o -12 2 2 3679.82 3845.56 71.32 o -10 2 2 2346.29 2604.60 55.42 o -8 2 2 362.64 458.75 27.28 o -6 2 2 700.57 763.62 27.41 o -2 2 2 1396.45 1403.32 31.67 o 0 2 2 497.64 492.94 29.45 o 2 2 2 2320.11 2171.44 51.89 o 4 2 2 3404.83 3331.15 65.76 o 6 2 2 2812.93 2611.50 50.79 o 8 2 2 779.61 772.94 39.82 o 10 2 2 9761.54 10094.03 163.37 o 12 2 2 392.49 475.62 44.80 o 14 2 2 55.96 35.54 15.08 o 16 2 2 19.96 6.28 19.69 o 18 2 2 404.37 423.22 41.99 o 20 2 2 110.24 88.58 26.04 o 22 2 2 86.36 105.92 32.06 o 24 2 2 7.51 -12.71 30.25 o -27 3 2 48.29 40.16 34.90 o -25 3 2 683.29 794.59 62.95 o -23 3 2 192.49 229.74 39.44 o -21 3 2 180.88 158.29 30.90 o -19 3 2 177.82 160.64 33.27 o -17 3 2 808.98 837.65 59.56 o -15 3 2 13.97 7.00 12.99 o -13 3 2 207.73 178.97 16.22 o -11 3 2 849.21 806.86 31.00 o -9 3 2 62.33 57.84 13.00 o -7 3 2 3352.86 2901.80 103.51 o -5 3 2 2128.52 2093.15 43.05 o -3 3 2 3436.48 3187.91 58.23 o -1 3 2 1679.38 1443.10 31.21 o 1 3 2 52.71 22.59 14.71 o 3 3 2 990.65 951.45 24.92 o 5 3 2 1515.85 1512.28 36.25 o 7 3 2 13.45 21.60 10.45 o 9 3 2 282.92 272.40 24.37 o 11 3 2 199.15 233.33 19.05 o 13 3 2 1418.52 1307.52 51.11 o 15 3 2 814.29 819.34 52.47 o 17 3 2 6172.25 6553.89 163.41 o 19 3 2 500.46 360.21 41.85 o 21 3 2 59.15 18.13 26.01 o 23 3 2 15.38 20.35 29.66 o -26 4 2 120.33 114.26 46.42 o -24 4 2 3.80 6.47 30.82 o -22 4 2 26.18 -3.15 26.18 o -20 4 2 0.46 -11.41 22.00 o -18 4 2 2024.48 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