#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217489.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_2217489_Fobs loop_ _publ_author_name 'Rejouani, Nezha' 'Auhmani, Aziz' 'Ait Itto, My Youssef' 'Benharref, Ahmed' 'Daran, Jean-Claude' _publ_section_title ; 1,4a-Dimethyl-6-methylene-5-(5,5,6,6-tetracyano-2-methylcyclohex-2-enylmethyl)decahydronaphthalene-1-carboxylic acid: a trans-communic acid derivative ; _journal_coeditor_code ER2042 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o475 _journal_volume 64 _journal_year 2008 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.260 _cell_angle_gamma 90.000 _cell_length_a 30.6638 _cell_length_b 11.8233 _cell_length_c 7.1857 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.8003 _[local]_cod_data_source_file er2042Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TC82N in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.94 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 6 0 0 6108.49 5216.44 26.42 o 8 0 0 1162.23 1066.11 14.89 o 10 0 0 350.13 325.59 11.59 o 12 0 0 277.50 267.52 13.59 o 14 0 0 47.37 47.07 15.43 o 16 0 0 1723.52 1579.65 46.73 o 18 0 0 14.70 1.60 17.02 o 20 0 0 381.46 366.88 33.41 o 22 0 0 112.29 118.73 30.06 o 24 0 0 1567.53 1516.41 55.21 o 26 0 0 190.82 213.67 44.34 o 28 0 0 52.86 42.96 39.67 o 30 0 0 153.97 134.09 53.82 o 32 0 0 81.74 72.47 55.67 o 34 0 0 25.54 46.43 50.27 o 36 0 0 22.26 48.88 55.94 o 38 0 0 0.03 0.21 45.82 o 5 1 0 21374.63 20505.29 54.88 o 7 1 0 1492.36 1700.63 20.15 o 9 1 0 129.92 148.92 9.94 o 11 1 0 716.04 713.19 17.34 o 13 1 0 948.18 906.50 17.87 o 15 1 0 591.24 572.15 16.88 o 17 1 0 384.59 368.64 16.28 o 19 1 0 826.95 799.55 21.68 o 21 1 0 178.79 144.13 18.19 o 23 1 0 77.35 56.59 20.93 o 25 1 0 594.60 551.90 30.29 o 27 1 0 1264.11 1170.87 39.56 o 29 1 0 938.55 998.80 38.88 o 31 1 0 173.81 209.94 34.79 o 33 1 0 125.24 164.95 41.57 o 35 1 0 2.42 0.42 23.17 o 37 1 0 0.46 0.17 42.47 o 2 2 0 5627.27 4561.82 23.77 o 4 2 0 1145.81 874.30 15.33 o 6 2 0 1695.87 1511.37 19.19 o 8 2 0 951.63 971.79 16.85 o 10 2 0 509.17 538.40 14.83 o 12 2 0 1764.19 1698.60 24.28 o 14 2 0 1117.90 1145.80 22.89 o 16 2 0 950.50 988.33 39.00 o 18 2 0 43.26 74.90 15.15 o 20 2 0 821.83 821.83 23.43 o 22 2 0 656.46 686.78 31.01 o 24 2 0 364.24 342.58 24.36 o 26 2 0 957.89 1040.18 31.51 o 28 2 0 342.45 356.63 27.10 o 30 2 0 163.63 174.22 59.42 o 32 2 0 33.83 0.64 20.04 o 34 2 0 31.91 34.21 31.12 o 36 2 0 12.26 8.06 36.28 o 1 3 0 5499.72 5879.79 48.17 o 3 3 0 7132.83 6655.33 41.22 o 5 3 0 9715.46 9701.84 100.71 o 7 3 0 484.67 469.95 11.29 o 9 3 0 1998.15 1901.75 24.61 o 11 3 0 576.67 511.62 26.55 o 13 3 0 164.09 178.14 13.56 o 15 3 0 38.35 51.89 14.54 o 17 3 0 520.07 581.18 21.16 o 19 3 0 1404.71 1395.58 28.39 o 21 3 0 87.00 71.32 18.33 o 23 3 0 235.82 231.88 20.65 o 25 3 0 150.04 159.71 24.66 o 27 3 0 338.77 314.53 25.16 o 29 3 0 509.25 562.25 29.64 o 31 3 0 30.86 47.52 30.35 o 33 3 0 11.70 34.88 39.73 o 35 3 0 20.94 7.11 20.61 o 37 3 0 21.03 14.02 37.98 o 0 4 0 16211.04 16263.34 123.81 o 2 4 0 4823.47 4978.81 47.37 o 4 4 0 37.57 53.00 41.68 o 6 4 0 3113.01 3136.59 28.04 o 8 4 0 5677.09 5476.12 38.05 o 10 4 0 16.76 2.91 5.87 o 12 4 0 442.91 462.10 15.70 o 14 4 0 493.71 503.30 17.28 o 16 4 0 1189.05 1223.90 25.67 o 18 4 0 196.40 194.82 18.27 o 20 4 0 39.42 46.82 20.76 o 22 4 0 471.81 465.45 23.30 o 24 4 0 878.37 915.81 28.84 o 26 4 0 141.22 134.66 25.68 o 28 4 0 160.60 204.35 30.35 o 30 4 0 11.41 10.63 25.51 o 32 4 0 89.02 102.57 35.67 o 34 4 0 73.01 101.96 34.77 o 36 4 0 57.08 82.19 64.00 o 1 5 0 686.57 619.57 20.21 o 3 5 0 1886.47 1879.39 32.53 o 5 5 0 380.41 391.67 28.61 o 7 5 0 1454.36 1372.27 21.19 o 9 5 0 1071.72 1118.19 22.04 o 11 5 0 402.13 404.84 16.46 o 13 5 0 350.45 368.74 15.67 o 15 5 0 113.97 114.09 17.28 o 17 5 0 28.05 33.73 16.57 o 19 5 0 143.07 127.75 19.68 o 21 5 0 248.05 242.48 23.58 o 23 5 0 206.28 225.84 25.75 o 25 5 0 401.65 409.89 27.60 o 27 5 0 268.14 255.15 30.22 o 29 5 0 12.53 31.22 27.43 o 31 5 0 98.72 122.57 39.65 o 33 5 0 5.55 9.95 42.76 o 35 5 0 30.33 16.76 46.79 o 0 6 0 1046.84 1030.18 38.22 o 2 6 0 1695.96 1623.89 33.53 o 4 6 0 65.03 53.04 21.83 o 6 6 0 264.30 299.44 45.73 o 8 6 0 209.30 190.70 14.54 o 10 6 0 662.94 654.81 19.73 o 12 6 0 432.22 438.67 17.88 o 14 6 0 16.56 6.41 11.97 o 16 6 0 24.46 20.48 12.32 o 18 6 0 871.64 925.27 25.73 o 20 6 0 192.84 165.98 24.02 o 22 6 0 8.19 13.06 10.93 o 24 6 0 75.47 90.31 27.39 o 26 6 0 391.93 422.39 32.07 o 28 6 0 454.51 472.02 34.31 o 30 6 0 42.23 67.49 36.60 o 32 6 0 86.97 87.92 39.69 o 34 6 0 39.77 0.13 38.87 o 1 7 0 630.57 597.68 30.32 o 3 7 0 392.58 412.20 26.73 o 5 7 0 191.01 167.71 24.07 o 7 7 0 415.20 419.63 17.95 o 9 7 0 170.04 141.97 21.30 o 11 7 0 109.20 129.18 18.18 o 13 7 0 51.83 45.55 19.88 o 15 7 0 225.33 220.18 19.59 o 17 7 0 85.83 77.49 23.58 o 19 7 0 120.76 79.34 26.32 o 21 7 0 323.80 305.53 26.74 o 23 7 0 340.74 358.71 30.77 o 25 7 0 237.84 237.01 33.27 o 27 7 0 112.21 112.88 34.16 o 29 7 0 26.19 23.84 48.95 o 31 7 0 145.49 167.72 42.08 o 33 7 0 22.45 2.02 13.92 o 0 8 0 398.19 399.60 34.41 o 2 8 0 416.18 413.35 24.66 o 4 8 0 12.79 34.37 30.04 o 6 8 0 292.86 320.50 36.48 o 8 8 0 2.32 0.61 6.08 o 10 8 0 14.21 26.73 17.04 o 12 8 0 855.06 857.42 25.27 o 14 8 0 30.09 24.94 25.88 o 16 8 0 147.36 121.91 23.58 o 18 8 0 9.39 2.65 9.91 o 20 8 0 20.32 12.21 8.75 o 22 8 0 148.46 136.95 34.05 o 24 8 0 10.79 0.86 18.85 o 26 8 0 88.89 61.38 44.35 o 28 8 0 3.71 5.29 30.12 o 30 8 0 20.31 22.29 32.72 o 32 8 0 32.91 30.83 34.62 o 1 9 0 819.81 797.42 33.96 o 3 9 0 549.93 542.86 32.80 o 5 9 0 488.98 407.59 31.97 o 7 9 0 963.94 1063.35 86.83 o 9 9 0 614.09 615.12 39.53 o 11 9 0 947.43 970.16 30.78 o 13 9 0 40.62 33.71 42.85 o 15 9 0 102.97 114.30 26.59 o 17 9 0 45.14 37.84 41.20 o 19 9 0 86.73 77.87 32.04 o 21 9 0 5.39 0.74 13.86 o 23 9 0 7.37 15.44 23.63 o 25 9 0 57.05 57.53 40.55 o 27 9 0 13.26 4.30 11.55 o 29 9 0 2.55 0.01 16.37 o 0 10 0 52.68 24.67 57.78 o 2 10 0 101.38 78.19 35.80 o 4 10 0 295.40 245.11 37.11 o 6 10 0 40.41 32.83 36.22 o 8 10 0 130.63 152.92 27.34 o 10 10 0 358.93 397.03 28.84 o 12 10 0 10.00 0.01 28.26 o 14 10 0 63.10 76.16 35.62 o 16 10 0 130.79 133.29 35.86 o 18 10 0 203.36 246.41 40.54 o 20 10 0 111.80 114.36 37.45 o 22 10 0 53.11 62.87 33.97 o 24 10 0 30.26 55.13 32.29 o 26 10 0 27.53 0.18 14.76 o 28 10 0 7.74 0.23 74.69 o 1 11 0 333.41 285.87 38.98 o 3 11 0 81.72 55.36 39.40 o 5 11 0 34.88 12.50 91.29 o 7 11 0 126.61 144.79 31.10 o 9 11 0 31.85 50.04 39.14 o 11 11 0 168.72 167.18 46.79 o 13 11 0 196.22 194.68 47.25 o 15 11 0 231.55 301.19 48.30 o 17 11 0 80.28 119.97 49.70 o 19 11 0 6.47 23.61 78.61 o 21 11 0 9.41 35.04 43.38 o 23 11 0 9.41 22.33 55.07 o 25 11 0 28.67 40.25 64.24 o 0 12 0 44.40 33.51 59.26 o 2 12 0 154.18 138.30 46.90 o 4 12 0 39.82 64.27 57.99 o 6 12 0 39.30 4.14 71.41 o 8 12 0 42.52 9.86 101.52 o 10 12 0 30.46 25.47 63.17 o 12 12 0 5.83 33.71 55.58 o 14 12 0 12.76 2.78 30.82 o 16 12 0 40.58 56.56 40.77 o 18 12 0 45.93 48.95 49.76 o 20 12 0 33.72 94.57 61.27 o 22 12 0 27.52 110.99 70.72 o 1 13 0 41.17 4.16 41.61 o 3 13 0 30.60 1.01 29.35 o 5 13 0 19.46 29.02 47.93 o 7 13 0 8.89 0.25 41.85 o 9 13 0 6.05 8.94 37.63 o 11 13 0 3.82 13.93 28.51 o 13 13 0 13.99 1.43 18.39 o 15 13 0 2.57 9.21 142.67 o 17 13 0 5.79 0.20 57.82 o 0 14 0 35.32 87.83 82.40 o 2 14 0 3.93 1.24 12.51 o 4 14 0 29.01 49.68 81.76 o 6 14 0 8.25 26.19 72.11 o 8 14 0 5.44 38.86 68.57 o 10 14 0 18.84 55.37 70.54 o 12 14 0 1.70 0.36 44.20 o -38 0 1 16.95 14.83 83.12 o -36 0 1 55.10 66.70 69.79 o -34 0 1 31.58 1.42 134.72 o -32 0 1 169.46 184.24 53.49 o -30 0 1 367.23 297.15 47.98 o -28 0 1 58.06 0.85 22.26 o -26 0 1 5.32 1.61 25.50 o -24 0 1 312.36 296.27 37.81 o -22 0 1 530.26 522.53 25.00 o -20 0 1 247.97 229.21 20.64 o -18 0 1 572.82 584.32 24.64 o -16 0 1 1.99 0.00 15.44 o -14 0 1 341.23 372.03 16.66 o -12 0 1 1786.98 1729.71 26.46 o -10 0 1 37892.37 36357.30 110.11 o -8 0 1 38391.36 36321.88 107.51 o -6 0 1 1558.94 1482.24 24.63 o -4 0 1 9742.90 8884.22 54.58 o -2 0 1 24053.01 24548.30 68.67 o 4 0 1 2055.41 2018.11 28.37 o 6 0 1 863.73 769.16 24.43 o 8 0 1 2279.01 2386.81 40.12 o 10 0 1 110.52 125.88 16.78 o 12 0 1 2582.68 2519.19 48.21 o 14 0 1 1695.97 1755.35 45.96 o 16 0 1 196.74 172.26 23.55 o 18 0 1 0.14 0.00 19.29 o 20 0 1 1099.50 1128.64 44.60 o 22 0 1 1040.95 1035.78 46.25 o 24 0 1 48.90 52.84 34.78 o 26 0 1 96.97 91.30 39.32 o 28 0 1 0.37 2.41 60.63 o 30 0 1 191.68 188.92 52.11 o 32 0 1 25.18 35.68 37.07 o 34 0 1 18.61 34.67 54.44 o 36 0 1 0.82 0.76 32.52 o -37 1 1 257.19 327.49 55.10 o -35 1 1 53.11 106.94 46.54 o -33 1 1 56.45 88.01 40.80 o -31 1 1 97.84 77.45 35.65 o -29 1 1 157.81 148.49 33.18 o -27 1 1 336.46 305.01 23.52 o -25 1 1 2003.99 1987.55 39.32 o -23 1 1 59.22 72.18 19.81 o -21 1 1 294.94 338.14 18.25 o -19 1 1 51.18 19.85 15.56 o -17 1 1 168.11 167.78 14.52 o -15 1 1 1326.14 1272.02 31.06 o -13 1 1 7288.91 7532.04 50.47 o -11 1 1 3271.39 3379.55 33.43 o -9 1 1 2077.52 2150.29 25.68 o -7 1 1 6959.26 6263.09 32.42 o -5 1 1 1037.75 954.13 11.97 o -3 1 1 12644.87 11139.10 36.02 o -1 1 1 16598.27 16013.97 71.19 o 1 1 1 908.84 908.43 36.56 o 3 1 1 7469.67 7176.52 27.75 o 5 1 1 1473.46 1470.99 20.57 o 7 1 1 512.92 614.05 30.64 o 9 1 1 11748.55 11607.78 67.06 o 11 1 1 510.53 464.26 13.81 o 13 1 1 1148.06 1122.27 20.62 o 15 1 1 1725.49 1862.67 27.61 o 17 1 1 212.90 179.26 24.31 o 19 1 1 161.77 168.24 18.53 o 21 1 1 1063.61 991.41 45.84 o 23 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809.24 818.93 20.90 o 18 2 1 593.67 665.31 29.77 o 20 2 1 6.55 4.18 6.48 o 22 2 1 618.70 646.46 23.47 o 24 2 1 1012.62 1028.33 36.61 o 26 2 1 28.91 23.12 24.34 o 28 2 1 108.93 84.10 36.62 o 30 2 1 160.02 181.69 37.27 o 32 2 1 40.44 41.22 37.01 o 34 2 1 94.27 100.51 41.44 o 36 2 1 4.62 0.36 38.52 o -37 3 1 13.65 10.32 47.19 o -35 3 1 23.46 14.59 31.88 o -33 3 1 191.13 212.36 39.51 o -31 3 1 109.90 106.61 32.13 o -29 3 1 5.92 8.99 20.82 o -27 3 1 394.43 457.10 28.06 o -25 3 1 212.71 167.10 23.67 o -23 3 1 371.69 330.45 23.11 o -21 3 1 401.03 372.00 20.03 o -19 3 1 493.17 460.00 19.84 o -17 3 1 1721.09 1816.23 35.72 o -15 3 1 85.42 64.06 12.27 o -13 3 1 2469.68 2445.36 29.38 o -11 3 1 942.48 889.39 17.91 o -9 3 1 6519.35 6279.19 39.64 o -7 3 1 5441.75 5296.88 34.02 o -5 3 1 8180.21 8178.09 38.06 o -3 3 1 1435.74 1272.48 13.94 o -1 3 1 3051.58 3183.45 76.97 o 1 3 1 15351.10 15332.24 150.18 o 3 3 1 121.79 133.28 7.91 o 5 3 1 1348.65 1210.32 17.39 o 7 3 1 778.23 837.39 15.49 o 9 3 1 3250.14 3170.03 28.64 o 11 3 1 103.96 93.01 11.38 o 13 3 1 31.84 39.77 10.02 o 15 3 1 243.90 278.09 18.75 o 17 3 1 1931.38 1859.96 30.07 o 19 3 1 599.52 572.83 20.36 o 21 3 1 106.22 112.85 20.74 o 23 3 1 225.94 181.53 22.16 o 25 3 1 264.04 240.25 25.31 o 27 3 1 96.52 118.67 29.05 o 29 3 1 87.02 79.51 30.87 o 31 3 1 4.59 0.17 27.85 o 33 3 1 15.14 38.28 33.95 o 35 3 1 5.02 5.73 38.91 o -36 4 1 43.46 48.04 46.26 o -34 4 1 29.20 22.38 46.15 o -32 4 1 247.67 297.87 37.31 o -30 4 1 43.08 43.11 40.24 o -28 4 1 43.54 39.61 27.39 o -26 4 1 227.87 187.02 27.14 o -24 4 1 124.80 99.80 24.37 o -22 4 1 165.64 160.82 23.29 o -20 4 1 118.98 116.98 20.03 o -18 4 1 8.15 20.63 19.16 o -16 4 1 253.60 245.54 16.21 o -14 4 1 1044.17 1003.82 22.80 o -12 4 1 1493.09 1427.24 24.40 o -10 4 1 1576.77 1619.94 26.89 o -8 4 1 4618.37 4374.94 56.89 o -6 4 1 5113.58 5049.08 33.64 o -4 4 1 79.92 93.63 9.71 o -2 4 1 2157.61 2353.61 63.68 o 0 4 1 4343.87 4381.44 42.01 o 2 4 1 2103.71 2149.60 29.81 o 4 4 1 274.94 261.39 10.41 o 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1980.62 2079.07 36.06 o 3 5 1 2504.16 2643.69 46.29 o 5 5 1 501.65 531.18 25.81 o 7 5 1 870.40 880.68 28.11 o 9 5 1 1404.42 1366.12 23.17 o 11 5 1 613.19 596.71 17.81 o 13 5 1 4.12 7.25 9.18 o 15 5 1 430.54 450.52 18.31 o 17 5 1 427.25 392.67 19.83 o 19 5 1 192.19 164.96 21.84 o 21 5 1 546.13 537.19 23.33 o 23 5 1 90.46 88.86 25.87 o 25 5 1 343.19 315.46 28.94 o 27 5 1 273.81 301.63 31.44 o 29 5 1 15.62 23.73 45.81 o 31 5 1 95.39 117.83 35.51 o 33 5 1 35.79 58.43 33.53 o 35 5 1 96.78 114.66 66.85 o -34 6 1 34.95 68.53 41.30 o -32 6 1 25.20 43.07 34.67 o -30 6 1 27.81 42.77 34.21 o -28 6 1 152.17 168.26 35.21 o -26 6 1 100.80 63.31 32.61 o -24 6 1 15.52 27.26 29.21 o -22 6 1 186.76 193.75 25.89 o -20 6 1 69.55 40.86 26.57 o -18 6 1 48.07 48.67 19.58 o -16 6 1 65.72 58.14 19.24 o -14 6 1 251.39 254.39 17.26 o -12 6 1 187.09 186.95 17.44 o -10 6 1 312.13 307.57 15.35 o -8 6 1 259.72 255.02 15.65 o -6 6 1 87.15 83.90 15.06 o -4 6 1 300.70 296.76 13.07 o -2 6 1 2802.30 2953.13 45.72 o 0 6 1 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