#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/41/2214101.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_2214101_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Svoboda, Ingrid' 'Fuess, Hartmut' _publ_section_title ; N-(2,6-Dimethylphenyl)-2,2,2-trimethylacetamide ; _journal_coeditor_code BT2405 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3324 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 70.004 _cell_angle_beta 89.800 _cell_angle_gamma 81.487 _cell_length_a 10.7990 _cell_length_b 15.3300 _cell_length_c 16.1730 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file bt2405Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' G66_100K P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.18 _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' loop_ _refln_index_h _refln_index_k _refln_index_l 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0 5.46 15.98 53.76 o 12 1 0 24.18 78.51 85.64 o 13 1 0 11.10 16.75 38.19 o -13 2 0 88.78 152.01 83.20 o -12 2 0 3.59 6.38 55.75 o -11 2 0 187.62 189.32 41.45 o -10 2 0 8.99 44.26 32.93 o -9 2 0 127.47 148.00 28.10 o -8 2 0 1857.64 1810.89 51.78 o -7 2 0 478.20 503.81 31.58 o -6 2 0 3.89 2.26 4.15 o -5 2 0 1317.69 1378.32 15.40 o -4 2 0 0.09 -3.11 3.11 o -3 2 0 1319.84 1267.49 10.60 o -2 2 0 2446.00 2413.39 16.13 o -1 2 0 291.46 302.06 4.44 o 0 2 0 29.00 32.74 2.95 o 1 2 0 174.25 163.01 4.26 o 2 2 0 785.20 757.73 6.93 o 3 2 0 513.69 447.70 6.49 o 4 2 0 1703.60 1791.26 18.03 o 5 2 0 553.24 514.64 9.16 o 6 2 0 692.34 710.57 11.43 o 7 2 0 200.86 214.12 11.85 o 8 2 0 37.84 17.43 40.25 o 9 2 0 0.72 -24.12 24.12 o 10 2 0 0.02 -0.97 40.40 o 11 2 0 372.76 397.27 52.01 o 12 2 0 35.10 47.55 68.99 o 13 2 0 0.01 -10.99 60.74 o -12 3 0 13.23 50.00 54.41 o -11 3 0 17.25 -30.43 43.32 o -10 3 0 12.28 4.29 23.32 o -9 3 0 0.13 6.74 21.15 o -8 3 0 24.67 44.28 22.07 o -7 3 0 13.36 2.46 6.03 o -6 3 0 1.94 -3.52 4.01 o -5 3 0 810.63 953.67 12.10 o -4 3 0 114.34 148.71 6.02 o -3 3 0 6676.02 6538.24 38.72 o -2 3 0 24956.88 25344.35 75.12 o -1 3 0 41687.97 42669.07 368.53 o 0 3 0 26.06 12.42 3.26 o 1 3 0 20002.06 19367.93 74.29 o 2 3 0 3726.31 3513.40 21.19 o 3 3 0 431.78 401.75 6.51 o 4 3 0 372.78 347.01 9.80 o 5 3 0 17.54 30.45 7.08 o 6 3 0 779.85 820.33 12.31 o 7 3 0 0.84 -3.77 5.42 o 8 3 0 382.92 419.07 18.80 o 9 3 0 29.07 28.29 36.40 o 10 3 0 88.57 150.21 47.89 o 11 3 0 221.07 225.05 56.25 o 12 3 0 12.87 -62.29 62.29 o 13 3 0 39.53 22.89 339.62 o -12 4 0 9.32 30.99 73.78 o -11 4 0 34.00 13.79 51.47 o -10 4 0 174.38 200.00 29.75 o -9 4 0 64.13 30.19 35.52 o -8 4 0 1.98 2.40 23.86 o -7 4 0 10.56 1.69 3.75 o -6 4 0 2.68 5.57 7.39 o -5 4 0 99.10 116.68 7.80 o -4 4 0 651.45 690.21 7.68 o -3 4 0 515.79 559.53 9.95 o -2 4 0 396.57 378.13 6.14 o -1 4 0 14646.99 14790.87 117.34 o 0 4 0 4693.25 4711.08 36.28 o 1 4 0 120.71 119.62 4.16 o 2 4 0 17.45 20.69 4.06 o 3 4 0 2.33 2.98 4.47 o 4 4 0 11193.84 11886.72 168.27 o 5 4 0 7.10 35.54 7.28 o 6 4 0 32.43 46.50 11.82 o 7 4 0 184.03 152.39 13.24 o 8 4 0 6.14 10.56 21.34 o 9 4 0 771.91 787.19 41.19 o 10 4 0 332.81 342.68 48.04 o 11 4 0 3.22 -31.96 52.67 o 12 4 0 31.13 -19.27 68.54 o 13 4 0 2.52 38.01 53.19 o -12 5 0 197.74 212.08 151.69 o -11 5 0 23.79 23.18 61.98 o -10 5 0 68.37 91.78 34.41 o -9 5 0 21.03 4.65 18.91 o -8 5 0 319.10 323.86 24.81 o -7 5 0 77.61 73.47 15.23 o -6 5 0 76.74 85.82 12.93 o -5 5 0 30.96 23.39 8.11 o -4 5 0 1071.52 1155.26 10.92 o -3 5 0 204.52 182.53 6.32 o -2 5 0 45.09 48.75 4.77 o -1 5 0 870.97 820.06 8.24 o 0 5 0 2431.68 2497.82 18.51 o 1 5 0 3470.82 3369.56 15.41 o 2 5 0 2476.78 2533.82 17.36 o 3 5 0 254.85 233.92 5.74 o 4 5 0 174.74 207.48 6.72 o 5 5 0 299.45 295.14 7.98 o 6 5 0 22.03 24.59 13.01 o 7 5 0 236.59 223.98 13.65 o 8 5 0 31.88 26.68 19.40 o 9 5 0 4.75 -16.84 23.60 o 10 5 0 292.70 128.52 50.52 o 11 5 0 415.43 298.09 61.16 o 12 5 0 0.02 30.32 47.94 o 13 5 0 38.63 72.93 74.14 o -11 6 0 88.41 47.61 53.95 o -10 6 0 53.58 9.42 41.05 o -9 6 0 33.76 9.67 36.48 o -8 6 0 161.54 165.33 28.27 o -7 6 0 10.36 -11.23 13.43 o -6 6 0 78.52 57.16 17.82 o -5 6 0 667.39 657.28 11.84 o -4 6 0 4368.93 4489.32 34.72 o -3 6 0 1953.99 1948.00 16.98 o -2 6 0 877.52 882.28 11.49 o -1 6 0 413.72 377.81 6.12 o 0 6 0 86.75 85.76 5.09 o 1 6 0 1745.05 1775.78 13.49 o 2 6 0 1525.22 1505.93 12.70 o 3 6 0 1463.41 1417.33 13.06 o 4 6 0 1200.20 1221.72 13.22 o 5 6 0 92.54 83.20 9.32 o 6 6 0 271.20 247.56 11.21 o 7 6 0 36.65 44.05 14.91 o 8 6 0 47.07 17.61 17.88 o 9 6 0 8.57 5.76 11.38 o 10 6 0 92.84 94.56 50.00 o 11 6 0 110.40 101.96 60.12 o 12 6 0 0.93 20.89 153.72 o 13 6 0 4.25 -65.94 81.09 o -11 7 0 2.24 81.76 57.74 o -10 7 0 16.21 65.00 37.71 o -9 7 0 124.49 177.82 38.77 o -8 7 0 1.01 32.68 32.49 o -7 7 0 441.95 394.73 27.86 o -6 7 0 3.15 1.46 7.27 o -5 7 0 429.64 414.44 16.24 o -4 7 0 657.68 688.23 13.27 o -3 7 0 94.72 118.70 7.99 o -2 7 0 589.04 638.69 12.12 o -1 7 0 72.52 75.85 6.43 o 0 7 0 57.68 48.99 5.66 o 1 7 0 183.98 179.50 6.05 o 2 7 0 324.04 308.21 7.22 o 3 7 0 4.86 10.17 7.26 o 4 7 0 579.82 612.63 10.16 o 5 7 0 412.77 412.27 10.00 o 6 7 0 209.74 202.29 13.80 o 7 7 0 554.57 591.23 14.18 o 8 7 0 486.60 533.05 25.36 o 9 7 0 1.48 6.47 19.22 o 10 7 0 27.66 29.03 43.53 o 11 7 0 53.79 36.84 56.29 o 12 7 0 70.75 75.04 78.71 o 13 7 0 23.78 -77.19 81.56 o -11 8 0 20.49 -64.24 64.24 o -10 8 0 18.41 -28.46 37.57 o -9 8 0 0.18 -42.25 42.25 o -8 8 0 14.23 -16.04 22.96 o -7 8 0 30.51 7.25 28.11 o -6 8 0 45.97 57.15 26.23 o -5 8 0 184.14 173.52 23.48 o -4 8 0 38.38 44.00 16.30 o -3 8 0 55.88 50.66 11.67 o -2 8 0 931.56 948.87 18.48 o -1 8 0 3065.26 3150.14 25.39 o 0 8 0 153.45 163.30 7.75 o 1 8 0 301.68 286.43 7.18 o 2 8 0 1557.15 1539.00 24.56 o 3 8 0 990.92 1120.39 26.36 o 4 8 0 849.94 844.83 18.25 o 5 8 0 349.71 355.55 12.51 o 6 8 0 75.17 79.69 11.80 o 7 8 0 422.82 485.20 21.50 o 8 8 0 444.80 443.11 27.64 o 9 8 0 105.07 39.30 37.49 o 10 8 0 4.98 -18.42 36.84 o 11 8 0 60.78 5.02 90.80 o 12 8 0 5.49 15.30 34.26 o -10 9 0 27.94 61.74 75.69 o -9 9 0 61.24 145.94 65.33 o -8 9 0 33.23 72.39 56.14 o -7 9 0 11.51 50.71 41.64 o -6 9 0 0.25 5.28 21.59 o -5 9 0 79.75 76.11 31.23 o -4 9 0 122.58 133.69 24.02 o -3 9 0 747.13 719.65 21.19 o -2 9 0 86.19 98.24 13.45 o -1 9 0 0.52 8.53 8.58 o 0 9 0 253.99 283.01 7.91 o 1 9 0 0.35 0.15 6.99 o 2 9 0 7.44 0.68 2.65 o 3 9 0 322.02 339.42 9.38 o 4 9 0 1401.91 1441.33 27.91 o 5 9 0 603.28 633.02 18.67 o 6 9 0 335.19 339.23 12.95 o 7 9 0 26.62 24.85 16.71 o 8 9 0 63.73 81.44 22.45 o 9 9 0 25.89 41.58 27.84 o 10 9 0 16.96 67.69 36.99 o 11 9 0 13.31 87.92 60.39 o 12 9 0 1.63 48.97 85.97 o -9 10 0 4.97 -12.90 76.22 o -8 10 0 10.75 -35.87 56.66 o -7 10 0 110.47 96.14 52.24 o -6 10 0 218.15 225.38 46.35 o -5 10 0 12.46 20.02 28.12 o -4 10 0 142.72 95.24 30.51 o -3 10 0 254.45 233.99 21.67 o -2 10 0 42.86 40.16 15.78 o -1 10 0 158.18 140.36 14.30 o 0 10 0 274.69 261.46 13.81 o 1 10 0 41.84 56.00 10.69 o 2 10 0 31.35 9.15 10.73 o 3 10 0 27.97 34.48 12.47 o 4 10 0 167.75 170.27 13.38 o 5 10 0 455.84 466.66 16.59 o 6 10 0 1569.92 1685.37 23.92 o 7 10 0 316.17 300.74 21.74 o 8 10 0 93.70 61.77 29.38 o 9 10 0 0.35 -7.43 26.39 o 10 10 0 53.72 64.73 32.07 o 11 10 0 1.77 -34.36 41.69 o 12 10 0 35.72 88.60 116.92 o -9 11 0 6.72 29.78 85.87 o -8 11 0 10.61 29.73 62.15 o -7 11 0 5.35 29.60 52.44 o -6 11 0 193.71 158.12 55.29 o -5 11 0 156.60 165.05 47.11 o -4 11 0 330.87 308.83 33.74 o -3 11 0 703.68 644.92 25.15 o -2 11 0 18.54 10.92 10.48 o -1 11 0 43.67 42.03 16.56 o 0 11 0 160.07 167.29 14.78 o 1 11 0 12.40 9.76 16.78 o 2 11 0 215.45 222.96 22.09 o 3 11 0 3.85 15.88 16.41 o 4 11 0 260.06 271.32 20.80 o 5 11 0 375.79 375.31 19.21 o 6 11 0 279.12 250.06 20.43 o 7 11 0 34.62 30.96 28.44 o 8 11 0 20.75 22.31 34.87 o 9 11 0 0.25 6.05 45.96 o 10 11 0 7.87 -28.96 45.16 o 11 11 0 36.12 53.52 86.43 o -8 12 0 42.56 2.97 72.88 o -7 12 0 11.01 -30.02 60.86 o -6 12 0 29.99 65.17 60.56 o -5 12 0 34.51 46.33 36.88 o -4 12 0 7.28 -0.89 34.90 o -3 12 0 2.09 -9.99 23.02 o -2 12 0 147.39 119.06 22.45 o -1 12 0 228.34 253.31 17.64 o 0 12 0 11.38 0.21 5.89 o 1 12 0 12.41 -2.55 6.81 o 2 12 0 133.54 122.62 23.79 o 3 12 0 0.35 -4.62 30.38 o 4 12 0 77.03 80.43 26.22 o 5 12 0 474.46 474.94 24.12 o 6 12 0 1122.29 1116.21 31.99 o 7 12 0 26.34 24.41 24.79 o 8 12 0 76.12 52.84 38.98 o 9 12 0 10.77 5.97 47.46 o 10 12 0 12.12 -18.64 47.89 o 11 12 0 0.37 114.20 60.87 o -7 13 0 9.30 82.09 54.55 o -6 13 0 81.44 90.54 48.41 o -5 13 0 181.45 142.54 38.51 o -4 13 0 12.60 -9.98 48.20 o -3 13 0 0.23 2.10 10.33 o -2 13 0 393.79 410.71 41.25 o -1 13 0 0.09 1.97 14.39 o 0 13 0 127.04 131.84 22.50 o 1 13 0 9.75 15.90 23.49 o 2 13 0 467.40 504.99 27.21 o 3 13 0 263.51 250.07 40.63 o 4 13 0 160.65 167.61 27.97 o 5 13 0 2.97 8.81 20.70 o 6 13 0 35.68 5.73 24.70 o 7 13 0 43.40 79.40 35.99 o 8 13 0 28.37 -35.83 42.66 o 9 13 0 0.27 54.28 58.01 o 10 13 0 0.13 -81.05 81.05 o -6 14 0 31.91 -26.03 58.49 o -5 14 0 46.67 24.16 49.81 o -4 14 0 8.11 36.35 36.15 o -3 14 0 38.68 6.98 55.51 o -2 14 0 219.39 221.57 69.65 o -1 14 0 190.97 142.98 28.94 o 0 14 0 3.81 3.12 28.29 o 1 14 0 84.34 76.34 29.77 o 2 14 0 36.88 32.86 29.35 o 3 14 0 6.34 0.39 19.33 o 4 14 0 277.27 263.34 43.54 o 5 14 0 57.28 59.66 39.53 o 6 14 0 2.02 4.87 49.58 o 7 14 0 14.40 45.14 50.70 o 8 14 0 43.72 13.04 68.02 o 9 14 0 0.20 26.78 36.20 o 10 14 0 6.97 -86.57 86.57 o -5 15 0 1.23 80.69 46.15 o -4 15 0 4.22 -16.54 59.75 o -3 15 0 25.18 27.84 45.48 o -2 15 0 0.36 -14.71 42.07 o -1 15 0 51.61 112.77 38.10 o 0 15 0 48.08 23.97 28.72 o 1 15 0 51.83 57.52 34.52 o 2 15 0 31.97 31.96 41.16 o 3 15 0 402.06 455.72 38.27 o 4 15 0 13.84 -0.33 35.06 o 5 15 0 30.99 18.66 34.52 o 6 15 0 5.02 37.19 33.28 o 7 15 0 290.68 352.23 66.94 o 8 15 0 0.00 -79.81 79.81 o 9 15 0 1.40 129.20 86.32 o -4 16 0 5.69 0.21 66.32 o -3 16 0 6.59 27.66 51.02 o -2 16 0 24.86 34.11 63.81 o -1 16 0 29.71 37.89 47.61 o 0 16 0 14.48 4.21 63.56 o 1 16 0 108.37 116.46 44.73 o 2 16 0 9.53 1.34 20.46 o 3 16 0 0.28 30.25 33.19 o 4 16 0 39.48 9.32 14.86 o 5 16 0 37.20 21.71 43.44 o 6 16 0 39.99 92.36 50.19 o 7 16 0 0.62 -6.70 42.53 o -2 17 0 22.30 54.89 55.97 o -1 17 0 66.33 10.33 75.99 o 0 17 0 80.44 134.55 72.13 o 1 17 0 0.21 20.72 42.89 o 2 17 0 37.86 20.73 61.44 o 3 17 0 130.56 130.71 47.64 o 4 17 0 55.57 35.89 58.50 o 5 17 0 8.47 20.50 53.32 o 6 17 0 262.17 365.56 52.91 o 2 18 0 51.86 -38.02 82.10 o -5 -17 1 7.04 4.95 58.34 o -4 -17 1 86.78 162.15 56.59 o -3 -17 1 130.10 136.94 56.58 o -2 -17 1 1.38 3.11 52.26 o -1 -17 1 35.99 26.34 39.28 o 0 -17 1 3.26 -24.51 72.63 o 1 -17 1 1.82 66.03 55.11 o -7 -16 1 8.54 92.98 67.32 o -6 -16 1 0.05 -53.70 53.70 o -5 -16 1 42.35 39.57 55.16 o -4 -16 1 1.42 6.72 20.47 o -3 -16 1 682.16 841.54 50.60 o -2 -16 1 67.46 95.24 53.71 o -1 -16 1 85.54 113.85 47.98 o 0 -16 1 39.34 97.25 66.65 o 1 -16 1 5.42 42.29 48.71 o 2 -16 1 3.80 -50.16 50.16 o 3 -16 1 9.68 45.82 42.07 o -8 -15 1 0.69 89.70 83.42 o -7 -15 1 77.90 140.35 61.83 o -6 -15 1 140.77 162.97 48.30 o -5 -15 1 53.02 18.47 58.88 o -4 -15 1 22.81 -0.01 39.26 o -3 -15 1 280.00 296.30 36.24 o -2 -15 1 264.56 263.51 39.25 o -1 -15 1 7.06 1.55 28.49 o 0 -15 1 41.58 64.74 36.72 o 1 -15 1 74.62 7.16 54.76 o 2 -15 1 9.03 29.55 51.80 o 3 -15 1 20.19 59.31 60.65 o 4 -15 1 27.26 9.60 20.80 o 5 -15 1 44.28 14.08 95.23 o -9 -14 1 9.43 -50.73 69.95 o -8 -14 1 2.94 14.23 65.74 o -7 -14 1 171.98 182.13 58.79 o -6 -14 1 19.19 16.28 36.23 o -5 -14 1 140.79 76.69 35.53 o -4 -14 1 348.70 407.49 33.35 o -3 -14 1 234.30 215.13 32.91 o -2 -14 1 156.05 157.72 32.40 o -1 -14 1 2.99 15.18 21.64 o 0 -14 1 63.23 53.27 28.84 o 1 -14 1 223.66 188.32 33.91 o 2 -14 1 104.53 131.99 39.35 o 3 -14 1 0.55 -43.33 43.33 o 4 -14 1 165.06 205.01 50.65 o 5 -14 1 12.92 18.23 50.47 o 6 -14 1 3.66 54.38 52.69 o -10 -13 1 90.40 143.50 72.62 o -9 -13 1 9.19 -31.32 61.10 o -8 -13 1 44.57 92.72 47.13 o -7 -13 1 12.58 -8.55 41.90 o -6 -13 1 13.69 -3.05 35.08 o -5 -13 1 111.01 104.81 28.59 o -4 -13 1 0.06 8.28 22.69 o -3 -13 1 1.51 0.23 11.41 o -2 -13 1 27.69 34.94 28.82 o -1 -13 1 140.77 116.60 28.84 o 0 -13 1 94.13 77.66 25.04 o 1 -13 1 118.26 132.33 30.07 o 2 -13 1 37.69 40.85 31.20 o 3 -13 1 283.49 272.68 33.21 o 4 -13 1 0.00 -11.38 51.23 o 5 -13 1 58.54 44.07 37.82 o 6 -13 1 41.32 78.68 48.68 o 7 -13 1 80.85 62.22 91.16 o -11 -12 1 9.44 -58.16 58.16 o -10 -12 1 44.05 90.40 53.71 o -9 -12 1 29.67 46.67 58.20 o -8 -12 1 134.32 154.69 30.43 o -7 -12 1 62.69 50.73 30.35 o -6 -12 1 75.15 71.86 33.95 o -5 -12 1 1.41 -20.26 20.26 o -4 -12 1 7.12 -0.96 17.32 o -3 -12 1 157.55 160.00 25.50 o -2 -12 1 6.04 -5.98 23.51 o -1 -12 1 4.47 -1.66 11.99 o 0 -12 1 11.06 -5.77 13.29 o 1 -12 1 75.36 91.01 20.50 o 2 -12 1 192.05 207.44 27.43 o 3 -12 1 2.12 16.98 34.21 o 4 -12 1 84.47 90.49 35.64 o 5 -12 1 67.87 81.91 41.52 o 6 -12 1 1.39 -44.60 44.60 o 7 -12 1 29.06 34.62 65.32 o 8 -12 1 13.00 106.97 76.20 o -11 -11 1 0.22 -20.25 69.84 o -10 -11 1 18.92 64.37 51.28 o -9 -11 1 0.15 -38.27 38.27 o -8 -11 1 2.54 -5.61 19.85 o 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