#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/49/2104949.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_2104949_Fobs loop_ _publ_author_name 'Lemmerer, Andreas' _publ_section_title ; Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 177 _journal_page_last 192 _journal_volume 67 _journal_year 2011 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.028 _cell_angle_gamma 90.000 _cell_length_a 5.9169 _cell_length_b 21.6383 _cell_length_c 6.1135 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file so50486sup7.hkl _[local]_cod_data_source_block 6 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 7aG62_p in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 87.06 _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+1/2, -z' '-x, -y, -z' 'x, -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 1 0 0 225.96 215.25 3.16 o 2 0 0 608.97 575.19 14.76 o 3 0 0 321.34 310.19 8.40 o 4 0 0 163.93 162.73 4.69 o 5 0 0 135.81 133.83 3.07 o 6 0 0 18.29 15.24 1.78 o 7 0 0 16.65 20.43 1.75 o 2 1 0 0.29 2.28 0.73 o 3 1 0 806.20 828.74 11.96 o 4 1 0 74.24 75.99 1.35 o 5 1 0 37.21 34.22 0.78 o 6 1 0 70.38 64.00 1.44 o 7 1 0 9.58 11.62 0.75 o 0 2 0 227.47 235.01 2.98 o 1 2 0 446.39 464.87 4.43 o 2 2 0 357.13 371.12 4.67 o 3 2 0 8.09 7.67 0.60 o 4 2 0 23.97 22.24 0.77 o 5 2 0 1.26 2.53 0.27 o 6 2 0 6.48 7.28 0.53 o 7 2 0 0.21 -0.12 0.47 o 1 3 0 3080.84 3049.47 24.29 o 2 3 0 786.20 820.01 10.62 o 3 3 0 151.14 160.43 1.84 o 4 3 0 58.75 60.84 1.15 o 5 3 0 187.76 172.12 2.36 o 6 3 0 86.59 80.73 1.66 o 7 3 0 19.51 21.87 1.14 o 0 4 0 2687.77 2440.20 26.23 o 1 4 0 7580.17 6919.80 97.75 o 2 4 0 1425.26 1458.95 15.59 o 3 4 0 17.21 9.97 0.60 o 4 4 0 65.25 65.80 1.10 o 5 4 0 3.03 4.30 0.51 o 6 4 0 8.26 8.94 0.58 o 7 4 0 3.60 3.16 0.60 o 1 5 0 1158.74 1196.83 11.53 o 2 5 0 1052.15 1082.80 10.58 o 3 5 0 90.72 96.14 1.95 o 4 5 0 5.39 6.17 0.33 o 5 5 0 0.49 0.36 0.26 o 6 5 0 1.28 1.03 0.34 o 7 5 0 3.82 4.17 0.65 o 0 6 0 793.22 778.45 9.42 o 1 6 0 2158.67 2065.15 21.29 o 2 6 0 1639.61 1697.47 18.08 o 3 6 0 170.00 169.50 2.14 o 4 6 0 312.92 303.95 4.78 o 5 6 0 62.53 62.30 1.15 o 6 6 0 0.01 0.42 0.31 o 7 6 0 0.65 0.39 0.54 o 1 7 0 166.23 173.36 2.12 o 3 7 0 0.61 1.38 0.18 o 4 7 0 274.86 263.22 3.26 o 5 7 0 19.65 20.21 0.62 o 6 7 0 41.92 40.39 1.75 o 7 7 0 4.64 5.14 0.82 o 0 8 0 5.58 8.17 0.24 o 1 8 0 380.35 375.50 4.13 o 2 8 0 94.84 104.96 1.39 o 3 8 0 307.82 306.57 3.61 o 4 8 0 928.65 923.21 10.21 o 5 8 0 136.87 124.29 1.86 o 6 8 0 1.64 1.08 0.39 o 7 8 0 15.19 14.75 1.21 o 1 9 0 2271.69 2416.52 25.37 o 2 9 0 1020.13 1095.47 10.00 o 3 9 0 310.13 321.99 3.78 o 4 9 0 52.28 56.21 1.04 o 5 9 0 120.85 110.23 1.75 o 6 9 0 5.76 6.38 0.62 o 7 9 0 0.61 1.44 0.69 o 0 10 0 881.21 828.06 10.07 o 1 10 0 964.33 986.90 10.53 o 2 10 0 1.86 2.45 0.18 o 3 10 0 15.22 18.36 0.45 o 4 10 0 571.08 544.89 6.25 o 5 10 0 36.46 37.26 0.86 o 6 10 0 2.53 4.12 0.54 o 1 11 0 19.90 23.33 0.51 o 2 11 0 13.73 15.15 0.45 o 3 11 0 245.88 237.11 2.92 o 4 11 0 16.33 21.71 0.80 o 5 11 0 10.11 9.52 0.54 o 6 11 0 0.63 -0.13 0.37 o 0 12 0 0.58 1.26 0.30 o 1 12 0 165.61 163.66 2.03 o 2 12 0 38.80 48.41 0.85 o 3 12 0 181.92 170.46 2.23 o 4 12 0 544.67 504.36 6.01 o 5 12 0 129.71 130.67 2.21 o 6 12 0 7.86 9.08 0.72 o 1 13 0 298.24 304.93 3.54 o 2 13 0 145.09 168.26 2.18 o 3 13 0 2.80 3.21 0.22 o 4 13 0 39.52 47.45 1.38 o 5 13 0 1.00 1.43 0.42 o 6 13 0 22.18 19.55 1.00 o 0 14 0 1514.27 1494.94 20.62 o 1 14 0 167.66 165.27 2.11 o 2 14 0 20.66 17.33 0.52 o 3 14 0 34.41 36.83 0.82 o 4 14 0 7.39 5.82 0.47 o 5 14 0 1.45 2.26 0.48 o 6 14 0 0.32 -0.36 0.39 o 1 15 0 228.49 211.16 2.56 o 2 15 0 1.25 1.88 0.25 o 3 15 0 46.01 47.99 0.97 o 4 15 0 0.43 0.31 0.28 o 5 15 0 2.65 2.40 0.48 o 6 15 0 65.15 69.07 1.89 o 0 16 0 131.81 121.24 2.13 o 1 16 0 43.61 44.93 0.79 o 2 16 0 35.30 34.11 0.77 o 3 16 0 2.20 5.23 0.36 o 4 16 0 44.89 40.38 0.95 o 5 16 0 1.50 1.70 0.50 o 6 16 0 8.10 9.31 1.12 o 1 17 0 51.38 47.88 0.91 o 2 17 0 19.81 15.11 0.54 o 3 17 0 63.11 52.68 1.06 o 4 17 0 6.52 7.20 0.69 o 5 17 0 166.71 159.40 3.20 o 0 18 0 2330.15 2236.86 30.79 o 1 18 0 142.26 138.15 1.93 o 2 18 0 23.68 23.44 0.62 o 3 18 0 2.61 7.67 0.45 o 4 18 0 25.25 26.93 1.03 o 5 18 0 46.67 46.42 1.48 o 1 19 0 99.09 99.27 1.53 o 2 19 0 4.55 5.57 0.37 o 3 19 0 24.11 24.50 0.75 o 4 19 0 13.15 14.67 0.74 o 5 19 0 16.96 21.20 1.08 o 0 20 0 80.35 77.49 2.80 o 1 20 0 77.87 77.95 1.32 o 2 20 0 0.11 -0.14 0.25 o 3 20 0 4.60 7.49 0.45 o 4 20 0 13.20 13.39 0.63 o 5 20 0 8.46 8.89 1.30 o 1 21 0 74.69 75.00 1.31 o 2 21 0 59.31 47.76 2.23 o 3 21 0 3.21 1.43 0.29 o 4 21 0 5.50 7.09 0.59 o 5 21 0 46.41 52.38 1.50 o 0 22 0 180.94 170.49 3.76 o 1 22 0 83.63 82.62 1.61 o 2 22 0 39.40 40.78 1.07 o 3 22 0 24.17 25.35 0.74 o 4 22 0 25.06 24.42 0.78 o 1 23 0 52.95 56.28 1.29 o 2 23 0 3.60 4.55 0.43 o 3 23 0 0.21 -0.03 0.29 o 4 23 0 13.78 17.58 0.79 o 0 24 0 59.45 56.48 1.90 o 1 24 0 34.91 36.72 1.07 o 2 24 0 99.15 105.72 2.15 o 3 24 0 7.21 7.78 0.53 o 4 24 0 46.41 44.67 1.71 o 1 25 0 13.72 14.99 0.73 o 2 25 0 0.06 1.25 0.41 o 3 25 0 0.00 0.32 0.34 o 0 26 0 37.77 37.97 1.63 o 1 26 0 0.25 0.52 0.40 o 2 26 0 3.41 4.48 0.72 o 3 26 0 60.76 56.43 1.46 o 1 27 0 62.23 66.87 1.58 o 2 27 0 78.06 82.65 1.83 o 0 28 0 53.88 58.21 2.10 o 1 28 0 26.60 32.42 1.13 o -7 0 1 0.06 0.38 0.33 o -6 0 1 31.38 32.12 1.10 o -5 0 1 523.43 506.30 9.47 o -4 0 1 628.23 671.34 12.07 o -3 0 1 416.86 439.65 7.98 o -2 0 1 1490.61 1424.32 22.50 o -1 0 1 710.96 688.09 9.01 o 0 0 1 15.07 19.49 0.33 o 1 0 1 742.19 733.96 10.36 o 2 0 1 81.46 95.69 3.15 o 3 0 1 11.90 13.78 0.58 o 4 0 1 135.79 148.31 5.60 o 5 0 1 186.27 174.66 6.02 o 6 0 1 288.73 275.38 6.06 o 7 0 1 18.98 20.36 1.37 o -7 1 1 2.09 1.58 0.32 o -6 1 1 4.31 2.95 0.37 o -5 1 1 12.98 11.55 0.88 o -4 1 1 153.45 147.21 2.27 o -3 1 1 386.53 441.80 5.67 o -2 1 1 3552.00 3418.15 33.96 o -1 1 1 5227.24 4563.64 39.20 o 0 1 1 334.02 346.21 3.44 o 1 1 1 58.47 58.71 0.84 o 2 1 1 1.45 1.70 0.15 o 3 1 1 34.28 33.39 0.66 o 4 1 1 32.55 37.79 0.83 o 5 1 1 89.48 84.12 3.17 o 6 1 1 21.03 20.50 1.06 o 7 1 1 10.64 12.84 0.83 o -7 2 1 8.39 9.61 0.65 o -6 2 1 13.88 11.70 0.54 o -5 2 1 142.75 131.42 1.93 o -4 2 1 107.90 117.58 1.68 o -3 2 1 477.51 493.59 5.54 o -2 2 1 666.46 715.48 7.15 o -1 2 1 360.26 371.67 3.00 o 0 2 1 3719.63 3484.78 25.18 o 1 2 1 301.65 293.60 3.67 o 2 2 1 3.71 5.89 0.19 o 3 2 1 5.60 6.81 0.31 o 4 2 1 19.91 18.43 0.46 o 5 2 1 73.28 72.85 2.09 o 6 2 1 27.57 29.79 1.33 o 7 2 1 3.52 3.57 0.55 o -7 3 1 2.95 2.77 0.42 o -6 3 1 0.06 -0.01 0.21 o -5 3 1 0.01 0.04 0.21 o -4 3 1 182.90 170.42 2.25 o -3 3 1 973.80 967.81 10.54 o -2 3 1 258.28 229.10 2.73 o -1 3 1 263.61 273.38 2.38 o 0 3 1 6646.00 6014.15 51.50 o 1 3 1 34.43 41.61 0.58 o 2 3 1 134.81 152.21 1.64 o 3 3 1 46.22 46.50 0.77 o 4 3 1 11.63 11.24 0.40 o 5 3 1 37.58 41.85 1.44 o 6 3 1 32.05 31.39 1.27 o 7 3 1 0.05 -0.28 0.46 o -7 4 1 0.12 0.21 0.32 o -6 4 1 97.89 92.09 1.59 o -5 4 1 19.40 18.86 0.61 o -4 4 1 269.48 244.55 3.04 o -3 4 1 806.41 870.03 10.54 o -2 4 1 104.48 105.52 1.07 o -1 4 1 177.53 200.78 1.78 o 0 4 1 11.84 10.87 0.20 o 1 4 1 1316.52 1397.83 14.83 o 2 4 1 124.81 137.45 1.51 o 3 4 1 8.41 8.68 0.48 o 4 4 1 7.52 7.98 0.37 o 5 4 1 265.30 259.13 6.13 o 6 4 1 11.79 9.37 0.77 o 7 4 1 12.15 12.25 0.96 o -7 5 1 17.42 19.17 1.09 o -6 5 1 36.47 35.42 1.34 o -5 5 1 216.51 209.15 2.52 o -4 5 1 251.28 257.06 3.53 o -3 5 1 627.65 654.24 6.64 o -2 5 1 45.87 46.65 0.57 o -1 5 1 334.29 296.26 2.78 o 0 5 1 213.16 201.50 2.93 o 1 5 1 1.56 2.28 0.35 o 2 5 1 26.05 24.21 0.52 o 3 5 1 29.40 34.10 0.64 o 4 5 1 152.45 157.79 2.09 o 5 5 1 48.68 48.32 1.32 o 6 5 1 10.28 10.59 0.88 o -7 6 1 1.49 2.74 0.50 o -6 6 1 44.83 41.41 1.79 o -5 6 1 13.20 13.22 1.06 o -4 6 1 0.13 1.52 0.40 o -3 6 1 680.38 716.34 6.69 o -2 6 1 131.35 134.30 1.24 o -1 6 1 175.00 174.32 2.15 o 0 6 1 14.91 15.80 0.28 o 1 6 1 911.33 940.66 9.20 o 2 6 1 48.11 44.46 1.24 o 3 6 1 1.87 2.17 0.23 o 4 6 1 5.94 5.83 0.38 o 5 6 1 37.74 38.92 1.04 o 6 6 1 13.13 14.21 0.92 o -7 7 1 29.49 35.83 1.30 o -6 7 1 3.02 3.48 0.34 o -5 7 1 35.31 35.14 0.84 o -4 7 1 7.53 8.67 0.37 o -3 7 1 756.98 742.31 7.43 o -2 7 1 651.57 662.72 5.77 o -1 7 1 555.10 503.65 7.56 o 0 7 1 174.88 163.41 1.89 o 1 7 1 2972.23 3124.47 30.24 o 2 7 1 844.22 916.89 10.53 o 3 7 1 72.49 71.60 1.43 o 4 7 1 40.23 35.46 0.82 o 5 7 1 12.00 9.60 0.55 o 6 7 1 0.56 0.12 0.40 o -7 8 1 67.82 63.60 2.08 o -6 8 1 15.70 14.55 0.55 o -5 8 1 44.07 39.10 0.81 o -4 8 1 374.17 360.32 3.91 o -3 8 1 0.22 0.95 0.19 o -2 8 1 3.38 3.19 0.15 o -1 8 1 397.63 423.68 4.38 o 0 8 1 2102.17 2206.29 21.28 o 1 8 1 855.07 900.41 8.83 o 2 8 1 184.00 195.58 2.95 o 3 8 1 52.82 56.37 1.44 o 4 8 1 44.11 48.51 0.92 o 5 8 1 8.38 7.42 0.61 o 6 8 1 0.03 0.54 0.40 o -7 9 1 74.85 79.85 1.85 o -6 9 1 23.46 25.05 0.93 o -5 9 1 227.61 226.61 2.73 o -4 9 1 807.41 779.01 8.69 o -3 9 1 139.53 143.65 1.70 o -2 9 1 121.25 127.04 1.52 o -1 9 1 63.25 62.77 0.72 o 0 9 1 31.33 31.61 0.49 o 1 9 1 54.95 52.77 0.81 o 2 9 1 381.32 406.48 4.19 o 3 9 1 259.01 255.47 3.09 o 4 9 1 202.25 198.12 2.58 o 5 9 1 39.83 38.86 1.04 o 6 9 1 0.89 0.07 1.36 o -7 10 1 23.84 29.33 1.11 o -6 10 1 0.91 1.36 0.36 o -5 10 1 1.11 1.48 0.30 o -4 10 1 698.12 686.23 7.73 o -3 10 1 5.69 7.74 0.24 o -2 10 1 183.45 183.02 2.22 o -1 10 1 5.58 5.21 0.22 o 0 10 1 449.00 483.32 4.86 o 1 10 1 885.34 893.60 9.69 o 2 10 1 4.56 6.73 0.27 o 3 10 1 1.28 1.36 0.20 o 4 10 1 100.33 90.07 1.41 o 5 10 1 0.91 1.09 0.32 o 6 10 1 0.39 -0.16 0.47 o -7 11 1 13.30 14.57 0.85 o -6 11 1 17.94 16.52 0.76 o -5 11 1 119.08 110.32 1.96 o -4 11 1 41.56 38.11 0.80 o -3 11 1 0.23 0.63 0.20 o -2 11 1 0.48 1.38 0.19 o -1 11 1 126.90 132.72 1.39 o 0 11 1 4.46 6.74 0.30 o 1 11 1 1223.73 1318.31 12.88 o 2 11 1 417.34 494.38 5.93 o 3 11 1 0.28 0.15 0.16 o 4 11 1 0.86 3.95 0.39 o 5 11 1 22.08 22.39 0.95 o 6 11 1 9.75 8.84 1.02 o -6 12 1 0.43 1.07 0.36 o -5 12 1 9.12 6.68 0.51 o -4 12 1 5.92 5.87 0.48 o -3 12 1 233.05 224.40 2.60 o -2 12 1 378.64 364.52 4.19 o -1 12 1 154.97 149.75 1.71 o 0 12 1 185.78 185.26 2.05 o 1 12 1 1155.13 1217.71 11.93 o 2 12 1 1.46 4.21 0.32 o 3 12 1 25.85 29.80 0.66 o 4 12 1 11.27 9.96 0.53 o 5 12 1 10.46 11.18 0.72 o 6 12 1 0.61 0.89 0.67 o -6 13 1 48.25 51.89 1.40 o -5 13 1 88.74 82.24 1.65 o -4 13 1 193.21 200.56 2.68 o -3 13 1 142.75 128.34 1.68 o -2 13 1 7.61 10.91 0.42 o -1 13 1 495.16 485.45 5.98 o 0 13 1 3.02 3.49 0.22 o 1 13 1 175.48 185.74 2.51 o 2 13 1 15.19 15.83 0.42 o 3 13 1 2.11 1.63 0.22 o 4 13 1 79.21 64.00 1.59 o 5 13 1 3.12 3.84 0.55 o 6 13 1 0.67 0.77 0.47 o -6 14 1 7.66 10.90 0.71 o -5 14 1 73.81 67.12 1.35 o -4 14 1 35.31 36.78 0.82 o -3 14 1 65.44 61.03 1.03 o -2 14 1 32.80 36.25 0.76 o -1 14 1 12.40 15.89 1.16 o 0 14 1 24.17 25.88 0.51 o 1 14 1 0.00 0.60 0.17 o 2 14 1 0.32 0.97 0.27 o 3 14 1 1.90 3.94 0.28 o 4 14 1 7.14 7.10 0.60 o 5 14 1 112.77 116.00 2.78 o 6 14 1 20.51 23.92 1.11 o -6 15 1 6.18 6.08 0.62 o -5 15 1 34.44 31.08 0.89 o -4 15 1 5.54 4.02 0.35 o -3 15 1 28.32 26.21 0.65 o -2 15 1 120.79 111.89 1.61 o -1 15 1 18.37 16.91 0.56 o 0 15 1 138.33 140.14 1.67 o 1 15 1 12.16 11.17 0.35 o 2 15 1 91.61 95.46 1.94 o 3 15 1 8.38 12.76 0.50 o 4 15 1 4.23 4.44 0.55 o 5 15 1 12.15 13.60 0.85 o -6 16 1 2.76 3.02 0.55 o -5 16 1 68.67 66.45 1.37 o -4 16 1 40.69 35.49 0.84 o -3 16 1 205.54 186.15 2.50 o -2 16 1 221.06 197.69 2.55 o -1 16 1 315.44 298.94 3.55 o 0 16 1 44.23 43.49 0.73 o 1 16 1 123.83 129.33 2.10 o 2 16 1 145.00 149.62 2.62 o 3 16 1 12.62 4.87 0.36 o 4 16 1 13.26 13.99 0.82 o 5 16 1 51.66 53.93 1.60 o -6 17 1 10.62 13.32 0.81 o -5 17 1 1.01 3.20 0.42 o -4 17 1 6.03 7.15 0.43 o -3 17 1 56.46 53.57 1.08 o -2 17 1 75.52 67.97 1.18 o -1 17 1 543.84 534.45 6.04 o 0 17 1 337.49 320.24 3.45 o 1 17 1 7.43 6.33 0.30 o 2 17 1 5.97 3.24 0.31 o 3 17 1 31.89 29.26 0.77 o 4 17 1 41.96 45.58 1.90 o 5 17 1 7.89 6.40 1.31 o -6 18 1 28.39 29.76 1.28 o -5 18 1 84.11 89.34 2.03 o -4 18 1 116.75 112.41 1.83 o -3 18 1 64.03 59.61 1.16 o -2 18 1 176.47 161.01 2.22 o -1 18 1 195.64 190.15 2.48 o 0 18 1 109.42 108.25 1.86 o 1 18 1 6.59 4.98 0.40 o 2 18 1 25.19 26.06 0.71 o 3 18 1 9.92 9.97 0.50 o 4 18 1 63.76 60.89 1.78 o 5 18 1 58.40 62.75 1.83 o -5 19 1 2.86 2.82 0.46 o -4 19 1 7.62 8.20 0.52 o -3 19 1 224.19 186.28 2.58 o -2 19 1 142.41 128.94 1.89 o -1 19 1 19.75 25.68 0.69 o 0 19 1 15.22 15.26 0.47 o 1 19 1 0.92 0.89 0.27 o 2 19 1 39.36 47.54 1.01 o 3 19 1 19.72 15.57 0.62 o 4 19 1 21.57 19.04 0.97 o 5 19 1 15.27 20.17 1.07 o -5 20 1 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