#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:27:36 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180784 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/15/2011570.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_2011570_Fobs loop_ _publ_author_name 'Bolte, Michael' 'Degen, Alexander' 'Egert, Ernst' _publ_section_title ; Diels--Alder adducts of maleic anhydride and dienes: new compounds by crystallization ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1338 _journal_page_last 1342 _journal_volume 56 _journal_year 2000 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 29.6390 _cell_length_b 29.6390 _cell_length_c 8.1190 _exptl_crystal_F_000 3402.00 _reflns_d_resolution_high 0.8002 _cod_data_source_file sk1412IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ad6.ins in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 648.17 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 3 0 24694.42 20846.18 258.68 o -2 4 0 25581.75 22157.72 272.26 o -4 5 0 157794.97 160650.48 1098.70 o -1 5 0 745.95 542.75 39.26 o -3 6 0 86.85 98.70 34.08 o 0 6 0 11013.98 12363.84 108.99 o -5 7 0 2392.41 2004.66 46.90 o -2 7 0 11526.21 13410.45 120.41 o -7 8 0 290836.59 270831.41 1622.81 o -4 8 0 4820.43 4975.57 65.82 o -1 8 0 2193.36 3090.61 58.44 o -6 9 0 49826.47 47286.51 365.96 o -3 9 0 133132.97 126097.00 1018.74 o 0 9 0 1243.35 1754.03 73.81 o -8 10 0 244488.52 240888.17 1451.93 o -5 10 0 32696.57 32563.29 231.43 o -2 10 0 54139.73 54356.23 359.13 o -10 11 0 29742.06 29747.79 225.07 o -7 11 0 4074.72 4085.39 68.34 o -4 11 0 163043.33 156501.47 937.32 o -1 11 0 118434.02 118199.96 736.95 o -9 12 0 62309.63 62862.07 424.68 o -6 12 0 41732.50 43486.87 291.96 o -3 12 0 1028.92 1042.85 51.26 o 0 12 0 65761.37 66585.16 438.97 o -11 13 0 15654.67 16442.70 147.25 o -8 13 0 1138.64 1463.11 58.03 o -5 13 0 62899.34 63731.32 411.59 o -2 13 0 5688.48 6931.98 90.67 o -13 14 0 2784.11 2953.83 71.96 o -10 14 0 12501.88 13819.88 131.91 o -7 14 0 46242.10 47254.82 318.50 o -4 14 0 7763.62 8114.15 119.46 o -1 14 0 486.90 715.08 56.17 o -12 15 0 22509.22 22576.38 222.91 o -9 15 0 258.71 192.69 51.04 o -6 15 0 32248.06 31102.81 235.62 o -3 15 0 5242.67 5958.52 88.92 o 0 15 0 31186.08 31451.06 242.23 o -14 16 0 5388.63 5246.28 92.22 o -11 16 0 19258.64 21059.04 179.18 o -8 16 0 0.69 55.40 54.74 o -5 16 0 24376.19 25133.05 240.15 o -2 16 0 51080.14 50781.29 368.95 o -16 17 0 1477.45 2090.83 81.63 o -13 17 0 18806.13 20392.25 187.22 o -10 17 0 1055.22 1127.41 66.40 o -7 17 0 57.14 67.36 51.33 o -4 17 0 59645.00 61447.80 446.44 o -1 17 0 52683.07 51276.75 364.67 o -15 18 0 13511.87 14388.44 155.73 o -12 18 0 5221.31 4222.43 92.24 o -9 18 0 39399.45 36835.75 286.47 o -6 18 0 2439.76 2783.64 81.60 o -3 18 0 4547.29 4730.90 129.64 o 0 18 0 71842.04 72354.28 530.05 o -17 19 0 19564.18 17963.45 198.82 o -14 19 0 36256.57 37614.88 296.81 o -11 19 0 17813.05 17210.30 172.57 o -8 19 0 596.16 606.88 67.06 o -5 19 0 16331.48 17214.92 168.65 o -2 19 0 6498.21 6581.46 125.84 o -19 20 0 33486.29 34282.00 334.22 o -16 20 0 2835.31 3241.68 97.62 o -13 20 0 513.48 536.43 68.63 o -10 20 0 52173.69 51999.70 427.30 o -7 20 0 3847.81 3761.75 95.32 o -4 20 0 1409.40 1475.17 89.22 o -1 20 0 16876.86 16721.96 220.06 o -18 21 0 8681.22 7844.76 159.66 o -15 21 0 12917.03 12354.67 172.86 o -12 21 0 36489.17 36612.17 323.65 o -9 21 0 4966.25 4639.45 113.11 o -6 21 0 9988.42 9967.83 164.67 o -3 21 0 592.59 786.19 89.23 o 0 21 0 1763.59 1776.38 117.02 o -20 22 0 3339.64 2616.20 126.47 o -17 22 0 462.00 644.59 88.61 o -14 22 0 15678.40 14199.75 180.65 o -11 22 0 16259.35 16330.31 190.88 o -8 22 0 236.70 295.62 81.66 o -5 22 0 30904.19 30770.70 277.58 o -2 22 0 1209.86 1414.54 103.34 o -22 23 0 1677.26 1996.63 137.30 o -19 23 0 2048.44 2093.49 120.44 o -16 23 0 1828.96 2241.06 103.19 o -13 23 0 794.30 1270.25 121.23 o -10 23 0 3.55 169.59 80.75 o -7 23 0 17882.59 17579.62 219.01 o -4 23 0 11747.74 12070.75 174.02 o -1 23 0 1762.44 1842.38 112.33 o -21 24 0 10855.61 10681.89 186.82 o -18 24 0 276.22 287.01 90.95 o -15 24 0 7637.86 6661.36 143.48 o -12 24 0 26622.53 26356.94 285.32 o -9 24 0 2127.33 2069.12 108.63 o -6 24 0 620.77 434.81 96.49 o -3 24 0 3086.20 2828.16 121.42 o 0 24 0 15811.72 14607.28 221.80 o -23 25 0 16904.15 14969.56 231.86 o -20 25 0 3386.81 2872.86 135.64 o -17 25 0 5106.81 4384.34 177.20 o -14 25 0 1685.06 1754.49 108.33 o -11 25 0 8022.04 7714.13 160.80 o -8 25 0 8572.19 8090.25 185.39 o -5 25 0 75.32 -37.12 88.53 o -2 25 0 139.53 370.41 110.58 o -25 26 0 178.38 66.12 158.33 o -22 26 0 10951.92 11058.66 241.02 o -19 26 0 4978.66 5360.26 160.03 o -16 26 0 131.35 -99.78 99.78 o -13 26 0 6359.59 5991.34 151.48 o -10 26 0 13326.31 13448.24 207.48 o -7 26 0 13478.06 13983.12 218.43 o -4 26 0 1487.88 1500.72 113.44 o -1 26 0 4514.10 4554.95 172.13 o -24 27 0 1795.67 1536.65 135.01 o -21 27 0 4149.19 3759.39 205.55 o -18 27 0 20375.38 21310.37 280.08 o -15 27 0 974.18 1300.15 115.13 o -12 27 0 34366.55 34581.79 356.45 o -9 27 0 5605.66 5530.28 163.53 o -6 27 0 1022.50 954.95 153.75 o -3 27 0 36220.10 35373.81 372.96 o 0 27 0 1324.81 1445.93 209.07 o -26 28 0 6088.46 6672.24 189.80 o -23 28 0 1845.30 1919.29 150.74 o -20 28 0 9723.14 10030.71 283.20 o -17 28 0 484.24 711.60 137.31 o -14 28 0 99.36 158.41 117.37 o -11 28 0 5755.77 5346.95 157.55 o -8 28 0 858.14 889.87 117.38 o -5 28 0 944.35 794.53 126.89 o -2 28 0 9108.45 9205.69 211.29 o -28 29 0 15682.81 16165.30 304.30 o -25 29 0 2846.91 3064.57 179.83 o -22 29 0 1947.33 2124.49 153.60 o -19 29 0 2001.59 2387.94 155.02 o -16 29 0 8203.42 7217.25 245.39 o -13 29 0 3357.67 3585.36 155.54 o -10 29 0 5199.80 5417.91 174.49 o -7 29 0 4520.82 5030.97 166.47 o -4 29 0 8367.24 8740.45 206.60 o -1 29 0 117.13 198.19 146.65 o -27 30 0 6262.59 6890.00 273.25 o -24 30 0 236.64 -192.53 192.53 o -21 30 0 3670.84 3434.17 190.23 o -18 30 0 301.98 379.50 146.18 o -15 30 0 7.19 103.68 118.66 o -12 30 0 2293.51 2413.44 165.16 o -9 30 0 320.48 357.89 200.48 o -6 30 0 75.11 85.75 142.95 o -3 30 0 183.68 85.05 146.24 o 0 30 0 1169.38 1517.13 188.38 o -29 31 0 580.15 815.25 236.73 o -26 31 0 4411.41 4864.26 223.89 o -23 31 0 1711.37 2126.61 184.75 o -20 31 0 173.61 243.40 148.03 o -17 31 0 2549.00 2524.98 248.38 o -14 31 0 637.41 497.77 137.27 o -11 31 0 4752.61 5002.90 258.92 o -8 31 0 90.84 -157.95 186.01 o -5 31 0 312.56 251.20 166.51 o -2 31 0 149.27 110.54 181.37 o -31 32 0 1.93 726.12 664.63 o -28 32 0 269.99 265.43 166.91 o -25 32 0 7672.40 7728.98 331.47 o -22 32 0 16638.21 15611.29 318.61 o -19 32 0 701.53 939.03 173.43 o -16 32 0 8611.94 8475.81 237.92 o -13 32 0 7149.55 6869.05 222.31 o -10 32 0 2380.16 2186.45 258.79 o -7 32 0 1802.42 1722.76 191.17 o -4 32 0 7392.38 7641.75 329.93 o -1 32 0 759.16 649.25 266.76 o -30 33 0 2295.92 2106.77 265.56 o -27 33 0 1878.89 2081.26 259.70 o -24 33 0 4921.53 4290.75 236.98 o -21 33 0 127.45 272.38 161.91 o -18 33 0 19.48 -37.75 211.63 o -15 33 0 29.29 -37.00 149.47 o -12 33 0 500.40 436.06 155.59 o -9 33 0 908.20 1195.42 213.03 o -6 33 0 340.32 -27.72 345.47 o -3 33 0 0.95 308.61 309.62 o -29 34 0 1045.14 990.47 223.28 o -26 34 0 18.27 322.10 195.49 o -23 34 0 1758.89 2408.23 209.20 o -20 34 0 4592.99 4553.70 234.69 o -17 34 0 1521.74 1833.67 229.26 o -14 34 0 3301.98 3359.13 200.63 o -11 34 0 3011.79 3216.72 213.95 o -8 34 0 2105.32 2172.25 293.75 o -5 34 0 844.37 1123.90 336.96 o -28 35 0 684.26 23.02 376.78 o -25 35 0 2144.38 1695.97 343.37 o -22 35 0 177.40 287.90 207.41 o -19 35 0 2135.46 2311.12 206.35 o -16 35 0 288.10 459.72 244.51 o -13 35 0 2014.63 2609.86 246.54 o -10 35 0 660.52 978.88 247.77 o -7 35 0 758.96 312.78 313.05 o -24 36 0 8543.13 7446.79 381.01 o -21 36 0 7163.40 7913.56 317.28 o -18 36 0 4874.83 4894.89 366.17 o -15 36 0 6248.02 6206.90 316.10 o -12 36 0 98.42 593.19 232.12 o -20 37 0 2221.17 2496.17 302.28 o -17 37 0 2243.46 3030.23 316.55 o -1 1 1 580.82 1505.91 46.34 o -3 2 1 251459.00 234005.11 1523.33 o 0 2 1 12182.15 14615.78 166.15 o -5 3 1 11746.67 11238.28 101.96 o -2 3 1 3287.43 5207.06 74.40 o 1 3 1 35253.67 33010.86 270.68 o -7 4 1 568.11 1175.69 42.95 o -4 4 1 3170.88 3342.20 52.63 o -1 4 1 45200.92 47997.68 349.78 o 2 4 1 50635.25 48213.99 312.64 o -9 5 1 51339.07 47517.25 297.27 o -6 5 1 15674.50 17351.20 142.92 o -3 5 1 21577.80 23771.61 178.98 o 0 5 1 60910.16 62442.23 436.45 o 3 5 1 157730.98 160413.47 947.42 o -11 6 1 111505.94 103619.59 630.27 o -8 6 1 38724.04 34819.71 247.87 o -5 6 1 3428.59 3182.07 56.41 o -2 6 1 33212.11 31593.35 204.32 o 1 6 1 4825.08 5251.60 72.75 o 4 6 1 79018.83 67830.19 438.01 o -13 7 1 59528.09 66370.59 422.76 o -10 7 1 44464.03 49780.36 395.82 o -7 7 1 109217.80 109891.52 746.14 o -4 7 1 17588.55 17221.81 138.70 o -1 7 1 109521.13 107907.55 648.48 o 2 7 1 139412.67 132187.92 813.57 o 5 7 1 95091.66 99919.00 656.71 o -15 8 1 16601.39 18950.60 156.19 o -12 8 1 197514.52 205946.91 1252.68 o -9 8 1 1620.98 2534.22 99.09 o -6 8 1 48552.68 44649.19 297.31 o -3 8 1 157.31 423.52 36.19 o 0 8 1 58747.20 60602.21 382.04 o 3 8 1 29313.60 30077.57 234.37 o 6 8 1 1156.48 984.26 53.95 o -17 9 1 8178.87 7286.93 107.89 o -14 9 1 25033.39 25557.77 176.78 o -11 9 1 13329.71 15904.67 138.83 o -8 9 1 875.30 1029.00 46.52 o -5 9 1 27.18 95.56 36.50 o -2 9 1 59901.63 58774.21 372.17 o 1 9 1 17766.31 17081.07 138.65 o 4 9 1 17849.25 15423.60 131.27 o 7 9 1 3840.33 3574.66 74.41 o -19 10 1 87168.54 88872.92 625.30 o -16 10 1 12599.39 10788.74 109.53 o -13 10 1 34973.93 30809.09 229.23 o -10 10 1 1679.40 1604.20 54.29 o -7 10 1 31184.52 30899.10 221.59 o -4 10 1 34913.70 36264.18 245.29 o -1 10 1 274570.25 262823.06 1501.20 o 2 10 1 6753.55 6933.59 109.94 o 5 10 1 15277.75 13478.06 161.61 o 8 10 1 590.20 562.52 67.34 o -21 11 1 106.29 14.43 83.42 o -18 11 1 650.35 900.34 72.70 o -15 11 1 4669.24 4259.23 77.93 o -12 11 1 19097.15 16781.71 147.63 o -9 11 1 22771.39 20724.15 165.77 o -6 11 1 91.79 129.73 38.86 o -3 11 1 51913.16 49850.41 325.78 o 0 11 1 95640.36 98383.00 605.70 o 3 11 1 561.11 802.39 54.29 o 6 11 1 564.72 382.43 59.25 o 9 11 1 14806.29 15523.35 194.55 o -23 12 1 16470.61 17506.59 206.29 o -20 12 1 1223.53 1353.46 83.55 o -17 12 1 19076.11 17326.86 176.18 o -14 12 1 4909.18 5890.48 98.85 o -11 12 1 15427.84 14297.49 137.04 o -8 12 1 25770.48 27506.59 240.96 o -5 12 1 63.30 109.16 41.99 o -2 12 1 17944.70 19520.05 157.30 o 1 12 1 63945.19 67216.60 452.60 o 4 12 1 467.08 481.05 59.98 o 7 12 1 3801.33 3441.50 108.02 o 10 12 1 1238.75 1242.09 89.90 o -25 13 1 11259.62 10767.98 223.22 o -22 13 1 50293.84 48976.58 418.36 o -19 13 1 781.39 558.94 69.73 o -16 13 1 1621.35 2532.85 88.89 o -13 13 1 303.75 413.14 52.74 o -10 13 1 973.33 1252.01 57.64 o -7 13 1 45.45 84.89 40.54 o -4 13 1 1831.18 1698.53 57.08 o -1 13 1 3371.31 3473.86 69.94 o 2 13 1 4250.31 3901.53 99.05 o 5 13 1 11.69 203.29 67.68 o 8 13 1 11383.19 11635.63 197.58 o 11 13 1 43649.23 44280.38 413.07 o -27 14 1 75.13 -56.82 100.65 o -24 14 1 74.70 115.25 86.32 o -21 14 1 9161.87 8973.91 132.39 o -18 14 1 7759.26 8405.93 143.25 o -15 14 1 13289.45 13294.72 158.50 o -12 14 1 109698.68 112443.20 710.96 o -9 14 1 34177.89 34144.10 250.24 o -6 14 1 10685.33 10335.99 107.77 o -3 14 1 33114.03 34544.21 243.19 o 0 14 1 12133.44 12866.23 132.06 o 3 14 1 28559.82 29600.90 245.42 o 6 14 1 37969.64 36660.84 319.48 o 9 14 1 13023.29 12750.20 184.27 o 12 14 1 10031.01 10497.04 181.15 o -29 15 1 520.94 373.12 115.31 o -26 15 1 15987.84 15217.64 210.69 o -23 15 1 15361.28 14825.00 197.85 o -20 15 1 24285.04 25526.11 246.66 o -17 15 1 25403.84 23607.99 218.51 o -14 15 1 14425.99 14223.66 141.43 o -11 15 1 4245.10 3862.67 85.68 o -8 15 1 28170.58 26627.92 247.02 o -5 15 1 16206.71 17912.05 160.74 o -2 15 1 84706.33 82665.02 549.73 o 1 15 1 20214.15 20616.73 196.43 o 4 15 1 636.37 662.98 78.38 o 7 15 1 1921.51 1670.14 97.67 o 10 15 1 365.85 400.62 95.04 o 13 15 1 599.60 707.00 126.24 o -31 16 1 8.57 406.06 166.44 o -28 16 1 4718.61 4779.55 192.57 o -25 16 1 5.07 312.54 98.64 o -22 16 1 63397.25 63278.31 478.02 o -19 16 1 2066.07 2241.45 99.85 o -16 16 1 36162.62 35796.80 279.35 o -13 16 1 16.57 49.61 53.71 o -10 16 1 24218.62 25397.85 228.57 o -7 16 1 11199.40 10026.56 110.85 o -4 16 1 31718.74 31682.91 252.60 o -1 16 1 43943.64 43893.52 344.27 o 2 16 1 52904.25 52749.24 420.37 o 5 16 1 0.39 117.80 79.18 o 8 16 1 230.52 385.08 96.64 o 11 16 1 5540.12 5254.87 155.98 o 14 16 1 9429.40 9741.58 211.71 o -33 17 1 6997.63 6894.21 217.38 o -30 17 1 121.23 68.00 114.25 o -27 17 1 168.70 371.46 122.02 o -24 17 1 7354.13 7770.99 149.03 o -21 17 1 4174.79 4097.09 121.54 o -18 17 1 2493.21 2776.63 121.99 o -15 17 1 9864.48 9568.46 125.46 o -12 17 1 99454.99 97739.29 654.04 o -9 17 1 2449.00 2455.58 75.21 o -6 17 1 39640.51 40933.91 300.77 o -3 17 1 19246.87 20154.38 196.65 o 0 17 1 22713.98 22170.52 207.06 o 3 17 1 22761.64 22396.27 297.80 o 6 17 1 9495.48 9987.82 166.85 o 9 17 1 1733.30 1832.55 121.45 o 12 17 1 45147.09 44597.99 457.49 o 15 17 1 2574.45 2452.25 163.93 o -35 18 1 12.04 -199.95 199.95 o -32 18 1 5680.89 6375.89 220.69 o -29 18 1 558.71 626.50 128.95 o -26 18 1 3550.91 3458.04 149.89 o -23 18 1 2026.92 2212.11 115.53 o -20 18 1 3372.39 3303.88 107.72 o -17 18 1 15666.82 15393.68 180.21 o -14 18 1 14229.95 14708.42 157.23 o -11 18 1 18.42 112.25 64.92 o -8 18 1 98307.76 99492.20 647.14 o -5 18 1 11420.21 10933.24 145.04 o -2 18 1 8333.13 8974.86 156.23 o 1 18 1 5056.54 5092.62 132.77 o 4 18 1 6646.90 5801.33 137.38 o 7 18 1 20165.26 19927.13 274.49 o 10 18 1 53.54 7.08 110.70 o 13 18 1 1415.09 1369.36 170.21 o 16 18 1 7074.39 7023.93 255.11 o -34 19 1 2991.89 3442.81 215.27 o -31 19 1 5132.48 4379.48 179.78 o -28 19 1 634.38 1072.70 139.42 o -25 19 1 5595.05 5449.96 158.00 o -22 19 1 59761.07 60073.43 481.49 o -19 19 1 7476.87 7006.63 132.50 o -16 19 1 3162.05 3124.60 94.07 o -13 19 1 20932.46 21288.01 198.51 o -10 19 1 37373.27 39379.07 307.35 o -7 19 1 15369.42 14706.03 159.75 o -4 19 1 27202.17 26545.74 242.03 o -1 19 1 349.39 476.97 78.29 o 2 19 1 64705.04 64909.26 531.41 o 5 19 1 4980.69 4967.49 136.79 o 8 19 1 18180.40 17339.41 248.15 o 11 19 1 178.87 329.79 123.74 o 14 19 1 166.85 245.51 149.29 o 17 19 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