#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/03/2220300.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_2220300_Fobs loop_ _publ_author_name 'Sheikhshoaie, Iran' 'Monadi, Niaz' 'Abbasi, Alireza' _publ_section_title ; (E)-2-(5,5-Dimethylhexahydropyrimidin-2-yl)-4-(phenyldiazenyl)phenol ; _journal_coeditor_code NG2518 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2453 _journal_volume 64 _journal_year 2008 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.0287 _cell_length_b 12.0767 _cell_length_c 30.8659 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.8252 _[local]_cod_data_source_file ng2518Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' data4' _shelx_refln_list_code 4 _shelx_F_calc_maximum 237.28 _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' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-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 2 0 0 1278.73 1192.51 73.75 o 4 0 0 4795.14 4702.08 198.89 o 6 0 0 1382.96 1411.29 138.39 o 8 0 0 3122.51 3339.16 319.47 o 10 0 0 107.77 121.82 108.56 o 2 1 0 279.34 421.47 57.60 o 4 1 0 3120.84 3013.24 87.61 o 6 1 0 1209.36 1083.81 86.69 o 8 1 0 125.77 91.63 48.76 o 10 1 0 104.36 99.19 76.66 o 0 2 0 4255.99 3836.32 88.26 o 2 2 0 17256.81 19815.03 284.16 o 4 2 0 9023.14 9257.01 190.33 o 6 2 0 541.39 609.94 61.02 o 8 2 0 673.27 669.36 77.40 o 10 2 0 17.00 -18.95 55.71 o 2 3 0 8316.80 8968.95 132.30 o 4 3 0 9792.74 10150.78 172.27 o 6 3 0 216.36 201.36 43.86 o 8 3 0 55.78 44.17 53.67 o 10 3 0 0.61 -34.97 81.84 o 0 4 0 6370.41 6264.63 149.65 o 2 4 0 8782.10 9436.25 149.08 o 4 4 0 2438.86 2507.26 101.08 o 6 4 0 7.87 30.28 36.49 o 8 4 0 36.05 -4.43 59.14 o 10 4 0 27.25 44.70 90.03 o 2 5 0 12.97 15.03 26.85 o 4 5 0 547.07 501.57 57.19 o 6 5 0 4210.75 4763.59 154.50 o 8 5 0 781.90 883.79 295.02 o 10 5 0 80.63 116.85 156.63 o 0 6 0 17427.76 17995.07 349.71 o 2 6 0 131.73 132.57 37.56 o 4 6 0 132.86 78.51 36.31 o 6 6 0 1194.55 1328.44 97.69 o 8 6 0 21.75 48.36 71.17 o 2 7 0 190.25 154.53 41.98 o 4 7 0 837.42 1066.81 89.52 o 6 7 0 0.02 42.72 47.29 o 8 7 0 639.61 643.11 120.29 o 0 8 0 5772.94 5802.25 265.19 o 2 8 0 531.10 506.33 66.47 o 4 8 0 54.24 39.83 41.09 o 6 8 0 9.54 -38.28 60.73 o 8 8 0 768.11 723.72 134.88 o 2 9 0 751.73 722.72 83.82 o 4 9 0 29.19 88.13 52.03 o 6 9 0 256.77 280.34 101.10 o 8 9 0 293.91 310.47 121.06 o 0 10 0 334.66 576.78 142.54 o 2 10 0 1031.06 1035.09 100.57 o 4 10 0 82.79 65.83 56.55 o 6 10 0 55.07 -8.98 81.08 o 2 11 0 15.13 -4.61 48.94 o 4 11 0 15.54 54.14 59.26 o 6 11 0 9.78 27.84 85.77 o 0 12 0 89.69 96.13 118.51 o 2 12 0 424.52 586.61 93.72 o 4 12 0 14.49 8.77 89.19 o 6 12 0 0.48 4.31 105.59 o 2 13 0 44.40 48.07 81.39 o 4 13 0 59.18 104.96 100.06 o 0 14 0 265.53 233.70 146.68 o 2 14 0 19.60 86.97 97.22 o 1 1 1 325.51 297.77 12.07 o 2 1 1 46513.16 47844.67 395.52 o 3 1 1 1106.53 973.73 32.07 o 4 1 1 1937.31 1833.04 70.79 o 5 1 1 24.99 18.86 16.49 o 6 1 1 526.23 577.91 41.25 o 7 1 1 131.44 103.61 29.63 o 8 1 1 7.49 2.83 29.06 o 9 1 1 4.95 0.97 30.95 o 10 1 1 454.35 401.37 71.10 o 0 2 1 8721.70 8576.44 133.44 o 1 2 1 129.40 125.71 14.21 o 2 2 1 56300.70 59542.20 468.14 o 3 2 1 13835.46 13952.81 181.37 o 4 2 1 414.40 451.23 31.21 o 5 2 1 796.09 786.75 41.72 o 6 2 1 561.37 508.25 40.34 o 7 2 1 147.90 127.42 31.13 o 8 2 1 229.51 200.67 38.63 o 9 2 1 50.19 32.34 45.32 o 10 2 1 84.17 29.19 46.82 o 1 3 1 2230.54 2091.84 50.21 o 2 3 1 10767.08 11319.18 105.41 o 3 3 1 11639.42 12603.02 285.12 o 4 3 1 9872.56 11101.11 176.53 o 5 3 1 5119.77 6009.11 126.01 o 6 3 1 2.32 13.54 20.87 o 7 3 1 107.58 105.71 30.54 o 8 3 1 535.36 497.31 52.07 o 9 3 1 33.85 29.50 47.15 o 10 3 1 21.60 35.52 64.80 o 0 4 1 1089.15 983.58 54.18 o 1 4 1 74.26 59.00 15.74 o 2 4 1 54.08 87.57 19.76 o 3 4 1 647.56 797.23 40.11 o 4 4 1 2588.04 2859.90 70.51 o 5 4 1 2.23 7.20 21.57 o 6 4 1 50.88 29.14 26.09 o 7 4 1 5.01 4.54 30.07 o 8 4 1 530.93 515.06 70.17 o 9 4 1 4.00 9.37 49.93 o 10 4 1 543.71 610.04 110.72 o 1 5 1 3349.59 3279.85 66.61 o 2 5 1 484.31 484.59 35.38 o 3 5 1 396.88 388.98 34.28 o 4 5 1 556.73 543.18 39.75 o 5 5 1 41.49 54.12 25.61 o 6 5 1 696.41 869.27 57.76 o 7 5 1 1385.94 1519.66 83.62 o 8 5 1 84.40 144.79 55.18 o 9 5 1 8.50 3.03 54.59 o 10 5 1 3.50 4.10 76.07 o 0 6 1 27.87 74.74 28.55 o 1 6 1 84.76 79.94 21.97 o 2 6 1 6228.56 6733.13 112.43 o 3 6 1 90.32 77.00 24.68 o 4 6 1 16.39 31.51 23.46 o 5 6 1 3.20 1.30 24.55 o 6 6 1 1428.78 1451.19 67.32 o 7 6 1 511.23 439.51 67.36 o 8 6 1 57.04 27.15 51.60 o 9 6 1 130.52 111.10 63.96 o 1 7 1 2084.26 2024.39 63.08 o 2 7 1 1611.38 1707.05 63.62 o 3 7 1 74.23 54.99 26.40 o 4 7 1 150.33 163.28 34.46 o 5 7 1 62.62 73.30 31.13 o 6 7 1 384.22 313.86 53.30 o 7 7 1 335.48 310.83 65.19 o 8 7 1 564.14 604.41 83.58 o 9 7 1 237.84 168.08 85.60 o 0 8 1 1.82 116.24 37.21 o 1 8 1 483.47 489.76 45.90 o 2 8 1 309.83 273.96 37.56 o 3 8 1 213.96 208.08 37.52 o 4 8 1 100.89 92.09 33.01 o 5 8 1 424.41 427.33 50.02 o 6 8 1 120.46 78.65 51.45 o 7 8 1 12.47 48.41 55.60 o 8 8 1 238.63 196.27 67.83 o 9 8 1 277.41 241.37 96.85 o 1 9 1 84.83 66.51 31.84 o 2 9 1 1299.81 1326.69 69.17 o 3 9 1 17.42 32.13 31.32 o 4 9 1 794.68 808.65 64.29 o 5 9 1 0.62 8.16 39.73 o 6 9 1 155.60 216.69 66.55 o 7 9 1 2.48 10.67 59.53 o 8 9 1 1.53 55.15 67.97 o 0 10 1 2669.84 2859.76 142.00 o 1 10 1 284.29 273.98 45.13 o 2 10 1 5.91 26.13 32.87 o 3 10 1 362.71 379.59 51.54 o 4 10 1 50.05 65.73 41.54 o 5 10 1 304.37 340.64 61.73 o 6 10 1 3.93 30.37 56.60 o 7 10 1 14.07 -44.68 63.02 o 1 11 1 1.75 -15.04 38.32 o 2 11 1 1.12 -1.41 34.20 o 3 11 1 62.06 7.52 36.87 o 4 11 1 66.30 77.46 43.47 o 5 11 1 101.82 89.39 60.56 o 6 11 1 18.41 4.47 64.34 o 7 11 1 36.13 -1.59 71.46 o 0 12 1 188.47 176.42 87.87 o 1 12 1 9.44 -1.79 43.11 o 2 12 1 15.52 41.03 42.28 o 3 12 1 4.56 0.88 42.28 o 4 12 1 94.00 73.53 54.54 o 5 12 1 11.48 37.35 62.99 o 6 12 1 28.24 0.25 69.72 o 1 13 1 297.91 295.44 74.56 o 2 13 1 0.24 -3.98 49.68 o 3 13 1 15.92 52.97 48.64 o 4 13 1 52.21 62.08 67.49 o 5 13 1 3.39 -14.00 71.99 o 0 14 1 73.51 95.70 91.42 o 1 14 1 30.75 39.47 64.95 o 2 14 1 14.32 -6.39 70.26 o 3 14 1 33.81 56.12 70.30 o 1 0 2 4297.61 4305.35 117.64 o 2 0 2 55370.27 58703.16 1383.94 o 3 0 2 13.23 14.50 21.68 o 4 0 2 4434.26 4742.92 139.10 o 5 0 2 7.37 6.06 30.20 o 6 0 2 27.27 28.09 28.25 o 7 0 2 194.07 155.56 38.15 o 8 0 2 224.79 178.94 44.33 o 9 0 2 144.30 70.63 52.21 o 10 0 2 5.65 6.07 69.26 o 1 1 2 1674.69 1772.23 21.45 o 2 1 2 26667.59 28639.71 422.49 o 3 1 2 186.84 187.08 18.80 o 4 1 2 212.28 177.98 22.20 o 5 1 2 49.43 62.01 20.13 o 6 1 2 784.45 782.58 45.75 o 7 1 2 1.16 -9.90 23.83 o 8 1 2 58.26 24.42 28.47 o 9 1 2 0.26 -1.30 30.77 o 10 1 2 193.74 195.96 54.32 o 0 2 2 52170.48 48353.51 437.76 o 1 2 2 5923.72 6063.78 99.43 o 2 2 2 4304.93 4049.31 55.51 o 3 2 2 3050.58 3318.22 58.49 o 4 2 2 11.34 16.38 15.85 o 5 2 2 76.51 58.51 21.09 o 6 2 2 94.04 83.13 24.17 o 7 2 2 704.89 745.01 53.47 o 8 2 2 387.19 285.41 47.82 o 9 2 2 139.03 86.55 47.40 o 10 2 2 29.33 16.78 53.26 o 1 3 2 0.05 10.72 12.26 o 2 3 2 44.38 76.25 15.85 o 3 3 2 285.93 275.68 26.09 o 4 3 2 118.02 137.63 23.19 o 5 3 2 1197.96 1102.64 47.57 o 6 3 2 310.37 231.84 33.16 o 7 3 2 89.47 72.39 29.46 o 8 3 2 0.54 -15.16 34.36 o 9 3 2 32.37 14.13 50.31 o 10 3 2 66.10 35.72 68.71 o 0 4 2 2074.14 1973.48 58.77 o 1 4 2 2825.64 2705.48 53.17 o 2 4 2 4585.50 5223.76 81.61 o 3 4 2 15941.14 17739.83 155.61 o 4 4 2 3978.85 4271.35 84.43 o 5 4 2 4542.36 4965.66 98.30 o 6 4 2 446.25 506.13 44.04 o 7 4 2 11.83 25.01 35.69 o 8 4 2 212.47 225.28 56.71 o 9 4 2 1.99 4.71 53.08 o 10 4 2 0.57 61.17 71.17 o 1 5 2 739.92 717.59 35.96 o 2 5 2 3377.69 3552.34 74.74 o 3 5 2 1.03 -7.82 18.51 o 4 5 2 515.74 424.23 36.79 o 5 5 2 3717.19 3939.62 92.72 o 6 5 2 30.85 23.26 28.12 o 7 5 2 379.36 395.52 56.17 o 8 5 2 18.81 -1.46 46.21 o 9 5 2 17.21 24.36 52.17 o 10 5 2 0.58 0.82 76.16 o 0 6 2 3553.29 3519.31 147.42 o 1 6 2 281.06 276.30 30.20 o 2 6 2 4240.13 4583.31 93.55 o 3 6 2 48.59 66.36 24.02 o 4 6 2 165.27 143.56 28.91 o 5 6 2 920.48 901.74 57.10 o 6 6 2 16.15 55.30 36.13 o 7 6 2 537.58 484.18 60.16 o 8 6 2 11.27 -24.26 47.61 o 9 6 2 341.49 256.73 87.80 o 1 7 2 2892.29 2989.31 75.73 o 2 7 2 76.61 56.72 24.72 o 3 7 2 25.08 35.67 24.29 o 4 7 2 304.47 279.97 39.34 o 5 7 2 143.45 127.43 34.43 o 6 7 2 9.86 3.69 37.74 o 7 7 2 21.15 54.29 50.75 o 8 7 2 672.17 732.91 91.01 o 9 7 2 139.17 101.67 81.84 o 0 8 2 5925.28 6211.36 296.46 o 1 8 2 441.55 422.30 40.29 o 2 8 2 91.60 69.45 28.98 o 3 8 2 273.83 300.09 40.98 o 4 8 2 610.63 715.72 57.58 o 5 8 2 63.15 73.41 35.97 o 6 8 2 68.32 55.08 43.68 o 7 8 2 157.02 167.36 61.36 o 8 8 2 656.63 786.66 95.52 o 9 8 2 127.32 153.89 94.80 o 1 9 2 342.08 280.97 42.47 o 2 9 2 197.24 202.73 38.27 o 3 9 2 67.57 38.78 32.47 o 4 9 2 4.48 25.84 32.73 o 5 9 2 45.53 42.70 41.21 o 6 9 2 101.75 117.84 58.70 o 7 9 2 39.75 36.85 60.19 o 8 9 2 268.06 221.35 78.39 o 0 10 2 1021.87 1238.88 109.82 o 1 10 2 93.45 125.24 40.84 o 2 10 2 113.55 61.82 35.48 o 3 10 2 35.88 -1.48 34.62 o 4 10 2 34.91 23.94 36.21 o 5 10 2 183.29 193.28 54.51 o 6 10 2 188.38 155.34 67.55 o 7 10 2 10.27 8.42 64.24 o 1 11 2 257.83 259.57 52.78 o 2 11 2 69.93 53.75 39.85 o 3 11 2 10.89 3.82 36.73 o 4 11 2 367.36 385.17 66.25 o 5 11 2 39.46 16.66 55.55 o 6 11 2 0.93 7.49 62.10 o 7 11 2 48.74 57.95 76.05 o 0 12 2 6.77 2.73 69.39 o 1 12 2 175.20 166.80 53.83 o 2 12 2 512.02 548.46 72.70 o 3 12 2 73.45 61.61 44.58 o 4 12 2 29.72 39.82 53.95 o 5 12 2 0.06 -9.82 61.52 o 6 12 2 0.40 26.96 69.16 o 1 13 2 44.29 21.32 56.88 o 2 13 2 41.98 28.34 51.40 o 3 13 2 80.64 63.49 55.58 o 4 13 2 8.29 4.07 67.80 o 0 14 2 0.71 15.73 92.81 o 1 14 2 1.03 -4.83 61.42 o 2 14 2 4.72 18.12 65.16 o 3 14 2 21.67 62.00 64.27 o 1 1 3 8.32 1.90 7.19 o 2 1 3 2271.43 2229.23 43.11 o 3 1 3 4328.85 4142.92 61.02 o 4 1 3 76.92 50.20 16.74 o 5 1 3 4428.95 4643.25 94.75 o 6 1 3 51.12 20.72 20.34 o 7 1 3 426.83 430.95 42.50 o 8 1 3 126.56 88.82 33.56 o 9 1 3 43.91 37.11 34.79 o 10 1 3 86.37 64.87 53.61 o 0 2 3 2617.43 2594.66 60.40 o 1 2 3 38403.35 39195.63 345.03 o 2 2 3 51.29 59.01 12.64 o 3 2 3 1413.01 1370.81 38.36 o 4 2 3 0.50 -3.19 15.07 o 5 2 3 15.84 18.09 18.16 o 6 2 3 36.59 27.66 21.42 o 7 2 3 971.32 993.78 57.11 o 8 2 3 65.54 31.49 34.64 o 9 2 3 34.03 8.85 35.46 o 10 2 3 4.17 -7.81 59.12 o 1 3 3 12099.50 12549.93 234.21 o 2 3 3 7269.65 7671.25 93.70 o 3 3 3 160.67 127.39 19.63 o 4 3 3 0.02 15.52 16.78 o 5 3 3 742.44 670.57 41.68 o 6 3 3 632.82 626.95 43.89 o 7 3 3 429.74 415.85 44.06 o 8 3 3 124.10 58.50 39.24 o 9 3 3 98.11 48.27 50.47 o 10 3 3 1.80 -33.47 67.86 o 0 4 3 1317.37 1177.86 57.56 o 1 4 3 1264.27 1173.18 37.54 o 2 4 3 250.98 264.26 25.14 o 3 4 3 550.44 707.95 37.64 o 4 4 3 3343.95 3531.72 76.32 o 5 4 3 144.44 214.80 30.87 o 6 4 3 1228.44 1273.50 54.88 o 7 4 3 732.25 744.62 59.42 o 8 4 3 2.00 1.17 37.58 o 9 4 3 191.28 103.85 58.41 o 10 4 3 26.86 -21.12 74.10 o 1 5 3 36.48 49.98 17.73 o 2 5 3 588.28 551.63 36.80 o 3 5 3 233.42 319.16 31.65 o 4 5 3 2.97 8.59 19.66 o 5 5 3 1546.98 1691.12 62.52 o 6 5 3 530.75 562.90 47.89 o 7 5 3 758.99 708.65 67.16 o 8 5 3 291.18 301.66 63.77 o 9 5 3 169.55 134.46 71.69 o 10 5 3 54.65 50.68 83.38 o 0 6 3 1312.45 1598.93 83.01 o 1 6 3 1672.65 1618.38 52.44 o 2 6 3 939.09 1031.29 49.70 o 3 6 3 2946.92 3191.60 80.20 o 4 6 3 91.85 100.31 27.73 o 5 6 3 62.38 65.97 28.30 o 6 6 3 713.79 794.59 65.89 o 7 6 3 696.39 704.07 68.36 o 8 6 3 202.23 127.29 56.15 o 9 6 3 114.40 76.43 72.02 o 1 7 3 3.70 1.34 18.56 o 2 7 3 351.30 330.09 36.43 o 3 7 3 6.06 -2.62 22.90 o 4 7 3 15.39 6.97 23.90 o 5 7 3 534.51 626.86 54.38 o 6 7 3 289.44 249.29 51.04 o 7 7 3 433.39 386.79 72.99 o 8 7 3 979.07 1115.17 106.38 o 9 7 3 320.26 364.05 101.63 o 0 8 3 1744.56 1847.55 102.02 o 1 8 3 0.12 1.41 21.19 o 2 8 3 54.82 50.66 26.77 o 3 8 3 187.71 175.18 35.79 o 4 8 3 99.99 109.71 34.02 o 5 8 3 196.31 186.51 45.43 o 6 8 3 78.83 81.65 42.84 o 7 8 3 638.29 699.11 87.04 o 8 8 3 36.63 53.47 60.66 o 9 8 3 195.41 221.03 92.23 o 1 9 3 300.08 322.47 44.66 o 2 9 3 1186.26 1305.87 74.07 o 3 9 3 18.66 18.28 30.01 o 4 9 3 50.83 24.61 33.61 o 5 9 3 65.50 62.48 42.97 o 6 9 3 587.41 540.70 69.94 o 7 9 3 257.64 264.78 71.86 o 8 9 3 9.89 27.36 84.02 o 0 10 3 306.97 243.41 61.85 o 1 10 3 601.27 609.49 64.02 o 2 10 3 170.81 140.69 40.46 o 3 10 3 144.95 114.65 39.52 o 4 10 3 0.07 -15.35 34.63 o 5 10 3 3.57 -3.05 42.13 o 6 10 3 44.15 62.99 61.89 o 7 10 3 3.51 13.89 66.02 o 1 11 3 286.61 233.87 54.23 o 2 11 3 8.44 12.29 41.31 o 3 11 3 0.07 37.67 38.35 o 4 11 3 133.59 156.67 55.71 o 5 11 3 51.08 4.31 49.32 o 6 11 3 56.54 66.15 63.01 o 7 11 3 0.31 1.28 75.75 o 0 12 3 90.98 72.88 58.72 o 1 12 3 11.08 -16.37 41.41 o 2 12 3 744.17 834.32 83.24 o 3 12 3 23.25 35.99 51.43 o 4 12 3 40.49 53.10 52.99 o 5 12 3 0.06 -15.77 63.56 o 6 12 3 56.77 37.86 72.73 o 1 13 3 41.78 41.87 50.32 o 2 13 3 10.54 -16.39 52.15 o 3 13 3 0.21 19.11 55.76 o 4 13 3 16.10 49.96 69.60 o 0 14 3 106.23 111.42 92.90 o 1 14 3 37.99 46.80 66.89 o 2 14 3 18.28 55.11 58.83 o 3 14 3 155.19 109.65 64.62 o 0 0 4 6520.92 6356.89 227.07 o 1 0 4 69.59 57.28 6.85 o 2 0 4 3381.72 3140.38 162.61 o 3 0 4 1957.62 2117.55 71.05 o 4 0 4 311.27 296.63 37.55 o 5 0 4 226.72 155.49 34.37 o 6 0 4 406.40 413.57 68.96 o 7 0 4 131.80 100.18 41.55 o 8 0 4 109.44 81.75 39.56 o 9 0 4 16.73 -27.64 46.05 o 10 0 4 35.87 18.74 70.84 o 1 1 4 21151.93 21612.04 171.78 o 2 1 4 9854.59 10393.56 176.71 o 3 1 4 4817.86 5197.96 79.26 o 4 1 4 3694.50 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