#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013040.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_2013040_Fobs loop_ _publ_author_name 'Masci, Bernardo' 'Levi Mortera, Stefano' 'Varrone, Maurizio' 'Thu\'ery, Pierre' _publ_section_title ; (+-)-6-tert-Butyl-8-hydroxymethyl-2-phenyl-4H-1,3-benzodioxin and 2,2,2',2',6,6'-hexamethyl-8,8'-methylenebis(4H-1,3-benzodioxin) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o649 _journal_page_last o651 _journal_volume 58 _journal_year 2002 _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 20.5349 _cell_length_b 20.5349 _cell_length_c 9.3356 _exptl_crystal_F_000 1584.00 _reflns_d_resolution_high 0.8204 _[local]_cod_data_source_file ln1148IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title 'II in I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.17 _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' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 2 0 861.91 837.61 53.45 o -1 3 0 5816.61 5332.61 229.06 o 1 3 0 23856.68 21295.32 908.62 o 3 3 0 229.19 174.09 15.27 o -2 4 0 74.74 31.31 15.27 o 0 4 0 50167.07 46135.03 1466.01 o 2 4 0 22814.40 20605.08 534.48 o 4 4 0 2035.92 1840.15 61.08 o -3 5 0 22.44 33.60 15.27 o -1 5 0 12091.10 11292.86 351.23 o 1 5 0 2548.72 2321.18 76.35 o 3 5 0 6775.61 6288.57 175.62 o 5 5 0 1353.50 1295.74 45.81 o -4 6 0 5036.30 4900.44 145.07 o -2 6 0 11991.94 11744.11 389.41 o 0 6 0 56094.59 51979.98 1878.33 o 2 6 0 2149.83 2126.48 68.72 o 4 6 0 3331.64 3434.43 91.63 o 6 6 0 1075.08 1051.40 38.18 o -5 7 0 1728.27 1587.41 61.08 o -3 7 0 216.38 264.95 22.91 o -1 7 0 16751.29 16869.04 458.13 o 1 7 0 2288.58 2202.83 68.72 o 3 7 0 9427.72 8564.70 236.70 o 5 7 0 797.67 795.62 38.18 o 7 7 0 1408.65 1385.84 53.45 o -6 8 0 5249.19 5108.13 129.80 o -4 8 0 7380.79 7713.35 267.24 o -2 8 0 2892.22 2890.79 83.99 o 0 8 0 1001.97 810.12 45.81 o 2 8 0 164.15 177.14 22.91 o 4 8 0 4110.05 4218.60 122.17 o 6 8 0 841.53 891.82 38.18 o 8 8 0 8.58 -22.91 22.91 o -7 9 0 2534.24 2828.18 99.26 o -5 9 0 3760.50 4046.80 145.07 o -3 9 0 9224.85 9713.84 305.42 o -1 9 0 7313.76 7562.17 206.16 o 1 9 0 103.87 98.50 22.91 o 3 9 0 2555.43 2515.89 76.35 o 5 9 0 7277.57 8217.29 213.79 o 7 9 0 1336.34 1349.19 45.81 o 9 9 0 3005.28 2936.60 91.63 o -8 10 0 1.70 16.80 30.54 o -6 10 0 1100.21 1097.22 53.45 o -4 10 0 3243.96 3590.20 122.17 o -2 10 0 676.08 701.70 38.18 o 0 10 0 3445.07 3307.69 106.90 o 2 10 0 396.40 471.87 38.18 o 4 10 0 446.41 478.74 30.54 o 6 10 0 2311.54 2310.49 83.99 o 8 10 0 243.89 274.11 30.54 o 10 10 0 28.75 37.41 30.54 o -9 11 0 4.09 13.74 30.54 o -7 11 0 1607.66 1501.13 61.08 o -5 11 0 91.76 61.85 22.91 o -3 11 0 1799.04 1749.29 68.72 o -1 11 0 46.19 127.51 30.54 o 1 11 0 24.76 -22.91 22.91 o 3 11 0 4307.56 4468.28 122.17 o 5 11 0 3510.71 3427.56 122.17 o 7 11 0 547.23 529.14 38.18 o 9 11 0 10.16 4.58 38.18 o 11 11 0 1811.64 1965.37 76.35 o -10 12 0 263.86 255.02 38.18 o -8 12 0 1550.41 1481.28 61.08 o -6 12 0 1446.75 1583.60 61.08 o -4 12 0 1636.42 1643.92 68.72 o -2 12 0 0.05 -16.03 30.54 o 0 12 0 3017.66 3035.10 99.26 o 2 12 0 232.00 230.59 30.54 o 4 12 0 93.35 115.30 30.54 o 6 12 0 63.56 93.92 30.54 o 8 12 0 2136.64 2295.22 76.35 o 10 12 0 102.91 54.21 38.18 o 12 12 0 566.43 565.02 53.45 o -11 13 0 33.35 -0.76 38.18 o -9 13 0 118.39 133.62 30.54 o -7 13 0 3.31 11.45 38.18 o -5 13 0 14.81 -24.43 30.54 o -3 13 0 36.04 4.58 38.18 o -1 13 0 828.99 1020.86 53.45 o 1 13 0 1089.00 1183.50 53.45 o 3 13 0 64.70 92.39 30.54 o 5 13 0 174.37 302.36 30.54 o 7 13 0 34.79 81.70 30.54 o 9 13 0 15.72 75.59 45.81 o 11 13 0 1074.70 1139.21 68.72 o 13 13 0 185.74 182.49 30.54 o -12 14 0 1484.44 1522.51 91.63 o -10 14 0 50.10 0.00 30.54 o -8 14 0 63.48 5.34 38.18 o -6 14 0 157.03 185.54 45.81 o -4 14 0 55.39 25.96 38.18 o -2 14 0 2004.46 2151.67 91.63 o 0 14 0 109.30 109.95 38.18 o 2 14 0 1.70 -10.69 30.54 o 4 14 0 55.74 58.03 38.18 o 6 14 0 64.71 136.67 38.18 o 8 14 0 3.70 41.23 38.18 o 10 14 0 289.89 274.88 38.18 o 12 14 0 189.41 120.64 45.81 o 14 14 0 216.54 326.03 53.45 o -13 15 0 116.63 67.19 38.18 o -11 15 0 123.95 64.90 45.81 o -9 15 0 115.62 42.00 38.18 o -7 15 0 4.56 -3.05 30.54 o -5 15 0 935.39 924.66 53.45 o -3 15 0 111.29 100.79 38.18 o -1 15 0 836.13 879.61 68.72 o 1 15 0 630.42 723.84 53.45 o 3 15 0 29.32 3.82 45.81 o 5 15 0 194.62 198.52 38.18 o 7 15 0 539.94 510.81 45.81 o 9 15 0 1800.20 1895.12 83.99 o 11 15 0 467.09 444.38 45.81 o 13 15 0 809.97 813.94 76.35 o 15 15 0 540.25 552.04 53.45 o -14 16 0 1717.70 1907.34 106.90 o -12 16 0 811.14 883.42 61.08 o -10 16 0 1003.59 988.03 68.72 o -8 16 0 403.20 371.85 45.81 o -6 16 0 3269.20 3225.22 99.26 o -4 16 0 869.19 818.52 45.81 o -2 16 0 282.61 269.53 45.81 o 0 16 0 3158.24 3187.04 106.90 o 2 16 0 3456.33 3499.33 122.17 o 4 16 0 480.79 485.62 53.45 o 6 16 0 362.92 379.48 45.81 o 8 16 0 1626.12 1736.31 76.35 o 10 16 0 522.49 509.29 53.45 o 12 16 0 7.62 40.47 38.18 o 14 16 0 427.01 404.68 45.81 o 16 16 0 198.79 197.76 45.81 o -15 17 0 183.98 143.55 53.45 o -13 17 0 1423.78 1647.73 91.63 o -11 17 0 113.97 162.64 45.81 o -9 17 0 3881.24 4130.79 152.71 o -7 17 0 180.63 111.48 53.45 o -5 17 0 1151.66 1075.84 76.35 o -3 17 0 2314.73 2263.15 99.26 o -1 17 0 843.07 786.45 53.45 o 1 17 0 10325.82 10946.21 358.87 o 3 17 0 585.86 634.51 61.08 o 5 17 0 2071.77 2200.54 114.53 o 7 17 0 1215.48 1268.25 68.72 o 9 17 0 3544.30 3819.26 122.17 o 11 17 0 126.60 167.98 45.81 o 13 17 0 45.13 -9.16 45.81 o 15 17 0 550.47 604.73 53.45 o 17 17 0 35.95 -43.52 45.81 o -16 18 0 43.34 45.05 53.45 o -14 18 0 67.21 83.23 45.81 o -12 18 0 1.62 -38.18 38.18 o -10 18 0 2.18 90.86 45.81 o -8 18 0 3783.04 4010.91 167.98 o -6 18 0 2105.48 2095.94 99.26 o -4 18 0 73.85 178.67 45.81 o -2 18 0 321.53 361.16 53.45 o 0 18 0 264.23 251.97 45.81 o 2 18 0 1392.29 1492.73 76.35 o 4 18 0 3133.25 3034.33 114.53 o 6 18 0 60.93 -2.29 45.81 o 8 18 0 2581.73 2339.51 99.26 o 10 18 0 30.84 62.61 53.45 o 12 18 0 135.22 122.17 45.81 o 14 18 0 5.17 32.83 45.81 o 16 18 0 1629.81 1693.55 114.53 o -15 19 0 155.27 97.73 53.45 o -13 19 0 24.40 -45.81 45.81 o -11 19 0 262.61 271.82 45.81 o -9 19 0 2873.85 2775.49 106.90 o -7 19 0 276.37 288.62 45.81 o -5 19 0 47.65 12.22 38.18 o -3 19 0 24.87 32.07 38.18 o -1 19 0 1.71 -6.11 38.18 o 1 19 0 0.64 -38.18 38.18 o 3 19 0 1940.51 2169.24 106.90 o 5 19 0 9.17 73.30 38.18 o 7 19 0 172.01 126.75 38.18 o 9 19 0 519.40 500.89 61.08 o 11 19 0 81.51 105.37 45.81 o 13 19 0 1549.16 1686.67 91.63 o 15 19 0 92.51 71.77 45.81 o -14 20 0 3.51 33.60 45.81 o -12 20 0 26.71 50.39 45.81 o -10 20 0 515.20 605.49 53.45 o -8 20 0 1058.03 1013.23 76.35 o -6 20 0 81.27 38.18 38.18 o -4 20 0 286.86 321.45 53.45 o -2 20 0 101.26 89.33 53.45 o 0 20 0 175.27 175.62 38.18 o 2 20 0 12.81 35.12 45.81 o 4 20 0 54.03 45.05 38.18 o 6 20 0 347.36 382.54 53.45 o 8 20 0 29.88 -45.81 45.81 o 10 20 0 146.34 132.09 53.45 o 12 20 0 464.14 507.76 76.35 o 14 20 0 506.43 579.53 122.17 o -13 21 0 70.22 -9.16 45.81 o -11 21 0 110.69 65.67 38.18 o -9 21 0 38.44 6.87 45.81 o -7 21 0 36.06 132.86 53.45 o -5 21 0 4.27 22.14 53.45 o -3 21 0 199.68 316.87 45.81 o -1 21 0 21.40 62.61 38.18 o 1 21 0 352.02 419.95 61.08 o 3 21 0 0.42 -53.45 53.45 o 5 21 0 15.65 -30.54 53.45 o 7 21 0 215.64 152.71 68.72 o 9 21 0 0.01 -0.76 53.45 o 11 21 0 47.22 87.04 53.45 o -10 22 0 146.81 142.78 53.45 o -8 22 0 0.25 4.58 45.81 o -6 22 0 2.84 38.18 45.81 o -4 22 0 8.42 24.43 53.45 o -2 22 0 22.60 38.94 45.81 o 0 22 0 495.90 416.90 61.08 o 2 22 0 109.83 74.83 61.08 o 4 22 0 0.01 -14.51 53.45 o 6 22 0 22.66 51.92 53.45 o 8 22 0 176.79 160.34 53.45 o 10 22 0 2.51 21.38 53.45 o -9 23 0 233.13 275.64 53.45 o -7 23 0 5.93 -19.85 61.08 o -5 23 0 227.24 196.23 53.45 o -3 23 0 0.41 22.14 45.81 o -1 23 0 266.30 159.58 61.08 o 1 23 0 364.65 403.15 68.72 o 3 23 0 328.70 192.41 68.72 o 5 23 0 101.31 3.82 53.45 o 7 23 0 46.15 67.96 45.81 o 9 23 0 20.90 44.29 61.08 o -6 24 0 10.68 12.22 53.45 o -4 24 0 309.87 326.03 53.45 o -2 24 0 17.08 76.35 45.81 o 0 24 0 472.11 426.82 68.72 o 2 24 0 4.70 96.97 53.45 o 4 24 0 540.28 476.45 83.99 o 6 24 0 0.34 25.96 45.81 o -1 25 0 135.05 130.57 68.72 o 1 25 0 134.61 164.93 53.45 o -1 2 1 9818.47 8931.82 264.11 o 1 2 1 12595.40 11633.25 320.61 o -2 3 1 6657.37 6170.76 142.40 o 0 3 1 29774.34 26557.53 615.42 o 2 3 1 390.01 397.96 16.19 o -3 4 1 4865.29 4289.68 91.32 o -1 4 1 60107.13 55594.30 1337.58 o 1 4 1 40904.18 37978.82 996.05 o 3 4 1 15449.11 13709.71 327.49 o -4 5 1 4925.40 4543.79 99.80 o -2 5 1 10979.57 10488.54 274.88 o 0 5 1 20342.30 18852.05 395.52 o 2 5 1 46.52 43.60 10.77 o 4 5 1 487.57 506.77 21.61 o -5 6 1 1394.73 1341.17 34.82 o -3 6 1 1748.50 1773.18 40.24 o -1 6 1 6070.28 5578.93 124.23 o 1 6 1 180.18 159.89 13.67 o 3 6 1 440.19 491.72 21.61 o 5 6 1 5765.77 5456.23 126.14 o -6 7 1 1414.26 1316.81 32.37 o -4 7 1 616.59 497.99 19.62 o -2 7 1 4109.71 4016.56 80.48 o 0 7 1 7318.65 6924.30 139.35 o 2 7 1 1433.85 1374.00 32.37 o 4 7 1 1840.71 1872.37 37.80 o 6 7 1 1642.65 1486.93 42.22 o -7 8 1 14861.83 15587.73 316.34 o -5 8 1 372.99 376.20 18.33 o -3 8 1 2666.91 2554.06 66.05 o -1 8 1 4890.85 4517.91 86.36 o 1 8 1 772.42 828.60 25.43 o 3 8 1 540.52 497.76 21.61 o 5 8 1 2051.24 2134.34 45.66 o 7 8 1 5715.96 5546.33 142.63 o -8 9 1 340.26 337.64 23.82 o -6 9 1 5735.44 5564.58 113.77 o -4 9 1 4441.03 4696.81 107.58 o -2 9 1 6412.93 6531.69 145.46 o 0 9 1 9920.17 10579.09 229.45 o 2 9 1 1122.84 1292.15 32.37 o 4 9 1 2402.53 2500.16 56.50 o 6 9 1 2204.12 2308.81 53.22 o 8 9 1 8397.53 8879.06 161.72 o -9 10 1 2186.59 2315.00 61.92 o -7 10 1 781.34 882.51 29.32 o -5 10 1 1272.20 1304.67 38.10 o -3 10 1 6891.23 7289.51 132.09 o -1 10 1 12807.48 12858.82 259.22 o 1 10 1 1537.39 1426.23 36.65 o 3 10 1 1203.47 1369.88 37.80 o 5 10 1 2360.14 2214.51 59.40 o 7 10 1 3791.07 3776.43 104.38 o 9 10 1 2170.23 2222.30 53.98 o -10 11 1 2885.67 2878.42 70.17 o -8 11 1 962.96 1005.29 36.65 o -6 11 1 19.84 26.50 18.33 o -4 11 1 2008.45 2000.95 56.50 o -2 11 1 2324.33 2333.40 61.92 o 0 11 1 18266.71 19391.34 509.82 o 2 11 1 1085.39 1298.72 36.80 o 4 11 1 618.92 608.55 23.82 o 6 11 1 2121.96 2142.13 49.40 o 8 11 1 436.27 461.11 29.32 o 10 11 1 1786.78 1904.21 51.08 o -11 12 1 94.29 80.10 29.32 o -9 12 1 1383.55 1382.63 51.08 o -7 12 1 385.80 467.52 29.32 o -5 12 1 15.51 37.26 23.82 o -3 12 1 3110.71 3199.34 78.11 o -1 12 1 6847.66 6715.78 143.01 o 1 12 1 65.05 68.41 23.82 o 3 12 1 829.31 849.37 34.82 o 5 12 1 513.43 506.23 27.03 o 7 12 1 1527.56 1536.18 59.40 o 9 12 1 149.38 166.91 21.61 o 11 12 1 157.74 171.49 32.37 o -12 13 1 519.68 502.18 29.32 o -10 13 1 51.22 -18.33 21.61 o -8 13 1 386.87 357.26 29.32 o -6 13 1 76.77 71.39 21.61 o -4 13 1 1642.52 1537.25 47.72 o -2 13 1 53.53 65.05 19.62 o 0 13 1 4965.41 4720.17 118.81 o 2 13 1 112.08 108.12 23.82 o 4 13 1 648.60 612.52 31.08 o 6 13 1 77.18 99.34 23.82 o 8 13 1 898.33 882.43 34.82 o 10 13 1 768.06 821.04 37.80 o 12 13 1 25.20 -17.79 23.82 o -13 14 1 364.23 340.62 34.82 o -11 14 1 204.44 238.84 29.32 o -9 14 1 1495.15 1384.31 54.98 o -7 14 1 427.16 419.19 26.42 o -5 14 1 306.24 370.63 29.32 o -3 14 1 1381.91 1475.02 56.50 o -1 14 1 1863.46 1965.60 56.50 o 1 14 1 802.78 763.17 38.10 o 3 14 1 278.42 296.26 29.32 o 5 14 1 148.12 89.33 27.03 o 7 14 1 987.23 939.77 40.24 o 9 14 1 3955.56 3837.51 113.00 o 11 14 1 1377.67 1416.30 56.50 o 13 14 1 320.65 365.74 34.82 o -14 15 1 557.33 627.25 40.24 o -12 15 1 1524.30 1647.81 53.98 o -10 15 1 1773.05 1714.54 53.98 o -8 15 1 4562.44 4921.75 124.23 o -6 15 1 779.03 873.88 42.22 o -4 15 1 1520.83 1485.63 51.08 o -2 15 1 211.32 125.83 29.32 o 0 15 1 923.88 1005.21 45.13 o 2 15 1 92.95 93.76 27.03 o 4 15 1 184.99 230.74 29.32 o 6 15 1 114.99 135.53 27.03 o 8 15 1 1882.88 1919.63 58.64 o 10 15 1 1228.44 1257.64 47.72 o 12 15 1 615.65 584.88 32.37 o 14 15 1 3.13 -19.47 27.03 o -15 16 1 33.06 65.28 29.32 o -13 16 1 961.91 973.83 51.08 o -11 16 1 3429.03 3567.75 96.74 o -9 16 1 2934.98 3187.20 84.37 o -7 16 1 2467.51 2574.53 69.18 o -5 16 1 2041.77 2145.41 64.75 o -3 16 1 5134.87 4884.03 126.67 o -1 16 1 883.77 1059.27 47.72 o 1 16 1 1558.42 1481.36 56.50 o 3 16 1 525.08 485.92 34.82 o 5 16 1 2546.51 2582.62 71.54 o 7 16 1 359.92 423.77 33.21 o 9 16 1 96.06 130.80 27.03 o 11 16 1 328.30 324.43 32.37 o 13 16 1 67.94 72.84 25.43 o 15 16 1 865.42 857.00 43.22 o -16 17 1 777.70 860.75 45.66 o -14 17 1 293.57 286.94 34.82 o -12 17 1 309.56 275.26 34.82 o 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29.32 o -12 19 1 687.03 614.96 40.24 o -10 19 1 46.80 8.78 32.37 o -8 19 1 153.59 69.10 32.37 o -6 19 1 1203.18 1266.65 53.22 o -4 19 1 48.14 37.03 32.37 o -2 19 1 173.74 191.12 32.37 o 0 19 1 3055.38 3001.96 80.48 o 2 19 1 612.42 566.63 40.24 o 4 19 1 1118.68 1227.63 53.22 o 6 19 1 806.58 912.59 45.13 o 8 19 1 724.09 624.96 43.22 o 10 19 1 734.92 673.60 45.66 o 12 19 1 65.91 32.60 29.32 o 14 19 1 1199.20 1070.80 52.00 o 16 19 1 136.58 18.63 73.30 o -13 20 1 298.80 310.53 37.80 o -11 20 1 80.11 61.54 36.65 o -9 20 1 188.48 166.53 34.82 o -7 20 1 345.20 373.37 43.22 o -5 20 1 257.66 217.15 36.65 o -3 20 1 222.38 158.74 33.14 o -1 20 1 16.94 99.87 38.10 o 1 20 1 355.13 347.18 39.25 o 3 20 1 127.07 52.99 31.08 o 5 20 1 78.00 45.05 32.37 o 7 20 1 77.19 127.89 34.82 o 9 20 1 222.76 242.81 37.80 o 11 20 1 386.63 354.82 40.24 o 13 20 1 210.24 127.82 51.08 o -12 21 1 166.05 165.38 40.24 o -10 21 1 177.68 159.73 36.65 o -8 21 1 119.58 159.58 34.82 o -6 21 1 76.28 107.66 31.08 o -4 21 1 26.00 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