#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/49/2104946.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_2104946_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 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.869 _cell_angle_gamma 90.000 _cell_length_a 6.1754 _cell_length_b 28.2341 _cell_length_c 12.1540 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file so50483sup4.hkl _[local]_cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 7aG237_p in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.86 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 4 0 0 1172.39 1046.64 64.25 o 6 0 0 1.24 -19.91 29.31 o 1 1 0 316.25 223.69 10.36 o 2 1 0 14.12 1.14 10.49 o 3 1 0 2749.77 2560.21 174.41 o 4 1 0 503.94 453.77 29.82 o 5 1 0 0.00 -21.97 21.97 o 6 1 0 1.14 11.41 24.99 o 7 1 0 125.47 275.64 46.15 o 0 2 0 8862.85 9665.19 446.79 o 1 2 0 78.85 51.72 7.61 o 2 2 0 440.99 309.10 18.24 o 3 2 0 78.74 49.16 13.89 o 4 2 0 17.96 8.85 16.94 o 5 2 0 4.32 -20.36 20.40 o 6 2 0 60.08 73.06 27.73 o 7 2 0 17.33 12.32 54.10 o 1 3 0 1.78 7.77 6.31 o 2 3 0 1060.49 732.17 29.85 o 3 3 0 619.36 477.85 33.48 o 4 3 0 132.80 113.81 24.04 o 5 3 0 12.32 -18.42 24.34 o 6 3 0 117.34 133.04 31.20 o 7 3 0 14.37 7.82 39.01 o 0 4 0 1617.97 2073.13 54.52 o 1 4 0 1713.13 1393.88 31.87 o 2 4 0 257.52 306.74 20.78 o 3 4 0 874.03 846.22 71.89 o 4 4 0 698.45 676.94 40.65 o 5 4 0 126.88 63.24 27.05 o 6 4 0 98.17 103.46 28.17 o 7 4 0 0.69 7.25 29.20 o 1 5 0 809.35 814.66 39.19 o 2 5 0 235.71 177.26 34.27 o 3 5 0 136.57 121.47 18.88 o 4 5 0 150.01 159.66 25.30 o 5 5 0 125.10 119.79 29.27 o 6 5 0 171.85 225.43 36.49 o 7 5 0 15.86 58.97 36.11 o 0 6 0 21743.19 28957.76 721.53 o 1 6 0 1031.80 985.52 39.19 o 2 6 0 3813.43 3587.72 117.32 o 3 6 0 176.58 180.58 20.52 o 4 6 0 6.73 -0.26 20.06 o 5 6 0 383.62 310.37 34.62 o 6 6 0 124.11 157.03 30.01 o 7 6 0 28.38 68.92 29.04 o 1 7 0 762.45 590.08 25.71 o 2 7 0 2231.70 2070.28 61.18 o 3 7 0 9.32 15.34 18.02 o 4 7 0 3.63 -16.99 19.10 o 5 7 0 20.35 3.63 22.95 o 6 7 0 120.90 219.04 48.99 o 7 7 0 4.83 35.31 36.10 o 0 8 0 179.58 191.77 32.00 o 1 8 0 184.12 130.11 18.87 o 2 8 0 4.14 5.64 11.74 o 3 8 0 157.64 146.86 34.31 o 4 8 0 236.16 226.38 27.49 o 5 8 0 210.69 171.39 28.98 o 6 8 0 0.02 8.64 23.51 o 7 8 0 59.35 109.54 33.05 o 1 9 0 1275.33 1073.95 46.81 o 2 9 0 610.41 567.57 26.46 o 3 9 0 8.62 -4.32 14.47 o 4 9 0 7.21 -2.74 24.02 o 5 9 0 51.96 97.23 25.16 o 6 9 0 37.10 80.81 28.06 o 7 9 0 4.53 79.07 28.73 o 0 10 0 3326.57 4397.03 144.28 o 1 10 0 33.90 22.62 16.60 o 2 10 0 689.62 598.39 27.54 o 3 10 0 244.84 254.86 31.96 o 4 10 0 0.80 -11.68 19.57 o 5 10 0 424.20 445.74 59.86 o 6 10 0 266.82 318.83 65.05 o 7 10 0 2.17 50.22 31.79 o 1 11 0 117.84 103.72 19.47 o 2 11 0 398.06 460.91 24.57 o 3 11 0 259.76 267.27 26.47 o 4 11 0 32.90 25.73 21.27 o 5 11 0 132.22 134.09 32.26 o 6 11 0 42.14 140.66 60.80 o 0 12 0 4.66 -4.62 11.64 o 1 12 0 0.07 1.03 15.99 o 2 12 0 27.65 23.61 13.26 o 3 12 0 83.00 95.18 23.37 o 4 12 0 20.22 -1.52 20.67 o 5 12 0 0.05 9.22 19.64 o 1 13 0 57.15 60.34 19.47 o 2 13 0 269.18 217.00 34.93 o 3 13 0 13.94 0.37 16.65 o 4 13 0 86.78 72.93 23.39 o 5 13 0 3.44 33.21 20.62 o 6 13 0 66.70 83.23 53.01 o 0 14 0 3157.94 4068.43 137.97 o 1 14 0 0.24 -10.80 16.56 o 2 14 0 175.13 126.04 24.43 o 3 14 0 486.56 413.46 29.15 o 4 14 0 265.54 292.44 58.21 o 5 14 0 44.49 67.78 24.05 o 6 14 0 47.15 21.74 27.95 o 1 15 0 270.70 237.12 27.51 o 2 15 0 390.14 380.46 36.40 o 3 15 0 0.00 -15.57 16.76 o 4 15 0 217.63 226.51 37.08 o 5 15 0 149.36 229.97 49.23 o 6 15 0 104.73 112.50 34.61 o 0 16 0 644.51 789.94 40.60 o 1 16 0 26.65 16.19 17.48 o 2 16 0 106.33 105.28 26.30 o 3 16 0 48.24 72.18 26.18 o 4 16 0 238.51 256.70 38.28 o 5 16 0 1.38 2.48 25.51 o 6 16 0 43.92 22.98 27.70 o 1 17 0 59.98 46.79 19.91 o 2 17 0 98.43 77.22 26.92 o 3 17 0 456.33 372.73 52.39 o 4 17 0 168.39 216.18 59.03 o 5 17 0 0.12 0.35 24.64 o 6 17 0 20.13 24.86 27.49 o 0 18 0 1219.88 1347.80 59.47 o 1 18 0 103.15 86.82 22.70 o 2 18 0 368.82 454.69 54.04 o 3 18 0 88.23 86.00 31.22 o 4 18 0 264.09 246.49 56.67 o 5 18 0 61.96 58.43 29.72 o 6 18 0 9.02 35.86 31.96 o 1 19 0 31.56 41.43 21.91 o 2 19 0 494.18 603.82 46.55 o 3 19 0 35.62 56.39 39.87 o 4 19 0 78.47 71.13 35.26 o 5 19 0 15.13 5.41 26.45 o 6 19 0 14.83 58.57 31.05 o 0 20 0 3886.56 5415.66 184.55 o 1 20 0 79.37 110.16 25.04 o 2 20 0 15.68 110.71 38.22 o 3 20 0 0.05 -9.56 27.01 o 4 20 0 55.63 58.07 37.23 o 5 20 0 222.54 170.19 36.20 o 1 21 0 98.12 90.90 25.59 o 2 21 0 542.37 488.17 45.58 o 3 21 0 38.86 37.81 27.72 o 4 21 0 626.33 393.74 79.41 o 5 21 0 12.38 28.08 27.39 o 0 22 0 1020.27 1304.45 63.33 o 1 22 0 214.32 250.37 31.25 o 2 22 0 22.95 120.26 33.57 o 3 22 0 56.04 36.54 51.40 o 4 22 0 117.16 166.09 35.88 o 5 22 0 14.17 38.50 28.31 o 1 23 0 594.13 568.62 40.38 o 2 23 0 321.75 290.92 34.53 o 3 23 0 9.40 29.45 27.65 o 4 23 0 220.83 160.54 50.41 o 5 23 0 0.02 23.02 26.25 o 0 24 0 1177.60 1550.75 71.61 o 1 24 0 141.52 157.96 27.58 o 2 24 0 96.54 89.68 31.36 o 3 24 0 226.28 234.07 55.35 o 4 24 0 155.23 96.54 32.15 o 5 24 0 43.37 40.23 33.28 o 1 25 0 347.21 307.52 31.62 o 2 25 0 316.64 338.38 34.88 o 3 25 0 163.50 158.13 45.47 o 4 25 0 37.35 54.88 44.48 o 5 25 0 2.09 27.65 53.38 o 0 26 0 1204.58 1256.01 123.23 o 1 26 0 5.24 3.33 20.36 o 2 26 0 275.49 247.36 41.53 o 3 26 0 218.35 224.59 57.00 o 4 26 0 13.27 72.59 30.98 o 1 27 0 69.40 94.62 36.72 o 2 27 0 9.38 39.70 33.98 o 3 27 0 0.79 -3.81 25.51 o 4 27 0 4.85 47.43 40.53 o 0 28 0 888.81 734.10 106.10 o 1 28 0 67.62 66.38 24.41 o 2 28 0 186.04 220.31 46.96 o 3 28 0 20.54 10.03 26.25 o 4 28 0 43.25 62.93 36.57 o 1 29 0 6.26 10.83 41.69 o 2 29 0 153.17 314.14 72.96 o 3 29 0 16.08 67.31 49.26 o 0 30 0 389.69 444.15 87.64 o 1 30 0 0.04 -11.87 41.27 o 2 30 0 358.24 402.40 75.74 o 3 30 0 4.37 -7.70 47.42 o 1 31 0 22.79 -24.37 41.27 o 2 31 0 465.78 362.18 59.13 o 3 31 0 11.37 22.93 47.34 o 0 32 0 30.39 -54.04 57.99 o 1 32 0 56.55 -14.10 42.63 o 2 32 0 4.36 -19.60 40.06 o 1 33 0 3.60 -39.36 39.36 o 0 34 0 0.12 -44.81 61.28 o -7 0 1 0.01 41.52 48.76 o -5 0 1 125.18 84.51 33.07 o -3 0 1 5424.41 4724.19 218.12 o -1 0 1 6853.05 8115.38 263.50 o 1 0 1 80575.63 62805.57 1604.85 o 3 0 1 473.11 537.16 37.14 o 5 0 1 14.93 10.11 45.47 o 7 0 1 15.48 85.67 52.72 o -7 1 1 17.12 36.41 42.21 o -6 1 1 63.84 43.03 22.37 o -5 1 1 10.30 -12.24 19.49 o -4 1 1 88.18 105.38 19.13 o -3 1 1 5037.13 4258.74 103.03 o -2 1 1 1084.85 764.23 43.37 o -1 1 1 1553.87 1669.62 143.00 o 0 1 1 18.57 15.58 2.23 o 1 1 1 151.50 164.34 14.44 o 2 1 1 31.09 24.83 11.22 o 3 1 1 16.06 21.06 13.85 o 4 1 1 114.58 119.67 21.25 o 5 1 1 1.56 -9.70 29.31 o 6 1 1 4.27 3.97 31.90 o 7 1 1 1.12 77.36 37.14 o -7 2 1 3.90 -2.72 37.30 o -6 2 1 142.21 119.81 29.08 o -5 2 1 52.69 34.72 21.29 o -4 2 1 7.91 -8.02 15.72 o -3 2 1 0.09 4.94 12.02 o -2 2 1 305.49 210.37 14.69 o -1 2 1 1920.03 1321.36 40.07 o 0 2 1 0.01 7.88 3.12 o 1 2 1 957.32 779.22 48.22 o 2 2 1 4.88 -10.90 12.41 o 3 2 1 52.48 34.58 16.85 o 4 2 1 255.80 239.31 29.48 o 5 2 1 29.09 41.95 28.50 o 6 2 1 73.26 108.10 40.22 o 7 2 1 12.95 71.69 36.34 o -7 3 1 8.60 150.06 39.27 o -6 3 1 23.17 45.59 24.96 o -5 3 1 46.02 12.96 20.49 o -4 3 1 103.55 73.17 18.10 o -3 3 1 7553.60 6683.00 154.83 o -2 3 1 60.09 40.76 10.48 o -1 3 1 16640.54 13970.99 413.08 o 0 3 1 18.13 46.04 4.42 o 1 3 1 192.43 202.71 20.76 o 2 3 1 616.44 515.67 44.34 o 3 3 1 212.59 166.90 21.02 o 4 3 1 51.85 54.22 23.66 o 5 3 1 426.79 458.00 50.01 o 6 3 1 6.48 8.46 30.42 o 7 3 1 0.04 59.54 35.18 o -7 4 1 0.00 34.40 30.10 o -6 4 1 0.67 5.38 23.01 o -5 4 1 12.31 -8.16 23.13 o -4 4 1 6.98 15.85 18.59 o -3 4 1 650.64 656.38 27.46 o -1 4 1 7547.02 7945.93 336.74 o 0 4 1 81.77 64.07 5.43 o 1 4 1 5.57 -2.47 6.37 o 2 4 1 443.42 293.93 44.42 o 3 4 1 1064.75 829.97 38.05 o 4 4 1 33.90 10.60 22.38 o 5 4 1 538.10 603.99 45.22 o 6 4 1 84.39 85.65 30.45 o 7 4 1 9.85 34.28 63.37 o -7 5 1 11.65 71.23 35.12 o -6 5 1 11.50 14.95 23.27 o -5 5 1 32.87 6.18 23.40 o -4 5 1 228.82 203.94 25.09 o -3 5 1 22.73 7.91 13.42 o -2 5 1 304.41 229.43 16.87 o -1 5 1 20149.29 24489.93 1145.63 o 0 5 1 62.65 71.90 7.11 o 1 5 1 13.03 -12.84 12.84 o 2 5 1 89.47 79.16 14.88 o 3 5 1 38.55 51.51 17.33 o 4 5 1 5.13 -20.98 21.19 o 5 5 1 286.41 217.29 32.96 o 6 5 1 104.43 134.33 32.64 o 7 5 1 1.57 -2.38 44.36 o -7 6 1 0.06 26.24 26.92 o -6 6 1 4.70 21.13 23.62 o -5 6 1 616.80 563.85 41.28 o -4 6 1 643.66 553.16 34.65 o -3 6 1 213.18 300.18 51.40 o -2 6 1 115.65 122.44 14.02 o -1 6 1 33202.41 46485.42 2187.14 o 0 6 1 95.50 97.67 16.16 o 1 6 1 327.22 359.33 55.18 o 2 6 1 1474.70 1159.80 67.87 o 3 6 1 3116.94 2936.03 87.61 o 4 6 1 67.85 84.76 25.02 o 5 6 1 7.98 -3.92 24.62 o 6 6 1 706.62 693.47 61.61 o 7 6 1 31.35 98.59 61.57 o -7 7 1 6.31 100.66 67.37 o -6 7 1 36.39 60.69 25.37 o -5 7 1 98.46 90.95 25.45 o -4 7 1 1113.15 947.88 43.48 o -3 7 1 111.07 91.40 16.25 o -2 7 1 653.43 492.93 37.74 o -1 7 1 17460.04 22124.42 1170.67 o 0 7 1 502.50 468.19 37.99 o 1 7 1 105.95 121.40 18.60 o 2 7 1 307.84 234.37 39.21 o 3 7 1 169.66 172.41 21.25 o 4 7 1 1.67 7.24 29.51 o 5 7 1 110.37 92.39 27.23 o 6 7 1 93.54 99.42 29.24 o 7 7 1 6.58 65.46 42.66 o -7 8 1 0.01 51.42 33.86 o -6 8 1 148.55 137.56 29.27 o -5 8 1 23.60 16.32 21.68 o -4 8 1 203.60 199.55 31.52 o -3 8 1 248.21 285.65 21.68 o -2 8 1 32.19 17.28 9.69 o -1 8 1 7288.16 11493.80 454.03 o 0 8 1 39.86 26.89 17.01 o 1 8 1 1446.83 1074.07 43.34 o 2 8 1 611.28 549.11 31.95 o 3 8 1 57.40 86.49 17.53 o 4 8 1 146.44 136.07 26.66 o 5 8 1 0.03 -16.64 21.99 o 6 8 1 237.59 217.00 32.77 o 7 8 1 0.00 43.36 29.54 o -7 9 1 9.00 93.46 42.90 o -6 9 1 10.28 17.39 23.36 o -5 9 1 21.51 50.57 27.77 o -4 9 1 10.60 -3.04 17.85 o -3 9 1 982.55 907.77 36.55 o -2 9 1 17.57 16.21 9.14 o -1 9 1 661.88 655.11 34.96 o 0 9 1 233.42 194.99 11.92 o 1 9 1 0.16 3.98 12.76 o 2 9 1 5.95 -11.96 13.73 o 3 9 1 75.34 88.31 14.90 o 4 9 1 81.08 66.18 23.97 o 5 9 1 638.93 515.90 40.17 o 6 9 1 7.32 36.08 25.30 o 7 9 1 0.25 37.29 32.24 o -7 10 1 0.39 116.68 59.34 o -6 10 1 35.85 66.30 28.17 o -5 10 1 567.19 451.27 45.75 o -4 10 1 309.78 306.27 28.03 o -3 10 1 286.38 214.84 20.01 o -2 10 1 153.88 174.94 23.53 o -1 10 1 3188.35 5713.16 239.87 o 0 10 1 92.28 76.34 10.62 o 1 10 1 1103.25 1035.30 80.91 o 2 10 1 739.50 675.64 40.03 o 3 10 1 834.65 683.58 35.31 o 4 10 1 0.16 28.64 27.56 o 5 10 1 281.43 252.65 31.59 o 6 10 1 62.23 85.11 32.64 o -7 11 1 0.04 57.56 30.45 o -5 11 1 248.26 316.60 31.91 o -4 11 1 30.91 7.78 18.50 o -3 11 1 469.82 364.43 24.68 o -2 11 1 279.61 305.66 29.92 o -1 11 1 781.96 1092.75 76.44 o 0 11 1 12.17 22.86 9.44 o 1 11 1 0.43 -5.57 12.53 o 2 11 1 168.90 161.35 19.92 o 3 11 1 501.38 499.32 32.12 o 4 11 1 0.05 -21.48 24.96 o 5 11 1 216.59 229.88 58.53 o 6 11 1 119.98 153.00 29.69 o -6 12 1 482.62 571.10 115.20 o -5 12 1 6.22 40.48 20.27 o -4 12 1 42.89 43.73 19.78 o -3 12 1 0.99 -5.51 12.68 o -2 12 1 2002.75 1753.30 88.96 o -1 12 1 1505.83 1458.53 60.51 o 0 12 1 187.86 179.26 13.94 o 1 12 1 1365.83 1937.66 57.75 o 2 12 1 86.97 91.87 33.93 o 3 12 1 247.01 181.67 24.05 o 4 12 1 1.76 -19.63 21.58 o 5 12 1 57.92 24.41 27.96 o 6 12 1 2.40 51.95 24.65 o -6 13 1 8.10 97.44 36.64 o -5 13 1 217.33 265.30 68.12 o -4 13 1 35.67 -4.69 26.58 o -3 13 1 16.47 6.24 12.84 o -2 13 1 422.50 386.46 33.20 o -1 13 1 2306.75 4349.69 190.11 o 0 13 1 0.32 3.87 9.24 o 1 13 1 272.38 454.64 24.33 o 2 13 1 159.29 141.78 19.65 o 3 13 1 19.16 -9.90 18.80 o 4 13 1 0.06 -4.92 22.76 o 5 13 1 209.16 194.05 41.70 o -6 14 1 23.90 40.91 29.12 o -5 14 1 124.82 125.04 45.16 o -4 14 1 26.35 24.77 18.77 o -3 14 1 566.43 462.79 26.46 o -2 14 1 17.74 10.22 19.30 o -1 14 1 1150.82 1371.61 60.64 o 0 14 1 233.69 205.25 15.54 o 1 14 1 16.68 -4.24 12.61 o 2 14 1 29.54 36.59 17.55 o 3 14 1 7.27 11.98 20.01 o 4 14 1 379.48 354.57 44.59 o 5 14 1 53.67 106.00 25.41 o 6 14 1 90.58 187.93 39.95 o -6 15 1 29.08 41.88 29.10 o -5 15 1 107.91 226.57 82.45 o -4 15 1 91.53 101.61 37.93 o -3 15 1 50.42 5.37 24.22 o -2 15 1 64.92 57.92 22.04 o -1 15 1 0.81 57.60 19.99 o 0 15 1 15.05 18.01 10.19 o 1 15 1 23.20 9.03 13.06 o 2 15 1 344.54 370.09 27.52 o 3 15 1 1066.46 903.17 42.86 o 4 15 1 51.56 54.18 23.12 o 5 15 1 182.54 225.03 63.91 o 6 15 1 30.53 42.66 50.41 o -6 16 1 193.14 179.06 36.73 o -5 16 1 426.23 338.36 41.84 o -4 16 1 59.72 51.58 20.54 o -3 16 1 0.32 -13.04 22.78 o -2 16 1 151.62 151.52 28.05 o -1 16 1 1082.37 1621.14 69.50 o 0 16 1 2.48 3.24 10.36 o 1 16 1 131.04 202.63 18.40 o 2 16 1 135.30 163.57 22.37 o 3 16 1 129.27 68.89 23.04 o 4 16 1 165.62 168.27 44.63 o 5 16 1 232.18 248.01 49.91 o 6 16 1 25.57 53.07 30.19 o -6 17 1 15.04 27.61 28.38 o -5 17 1 0.40 11.65 25.83 o -4 17 1 9.29 -9.70 23.99 o -3 17 1 26.10 39.80 40.20 o -2 17 1 56.48 65.43 24.54 o -1 17 1 469.94 732.53 44.24 o 0 17 1 63.86 50.87 12.41 o 1 17 1 300.96 570.47 27.57 o 2 17 1 269.91 272.55 25.70 o 3 17 1 407.59 356.66 30.97 o 4 17 1 13.10 41.75 19.83 o 5 17 1 13.70 55.84 41.52 o 6 17 1 0.29 29.84 28.79 o -6 18 1 86.39 91.57 32.36 o -5 18 1 416.79 384.64 88.30 o -4 18 1 203.31 179.33 37.89 o -3 18 1 12.96 -6.77 34.27 o -2 18 1 7.47 -4.46 23.75 o -1 18 1 1129.88 1892.61 68.63 o 0 18 1 431.22 356.28 20.59 o 1 18 1 658.09 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