#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/17/2011752.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_2011752_Fobs loop_ _publ_author_name 'Armelin, Elaine' 'Escudero, Encarnaci\'on' 'Campos, Lourdes' 'Puiggal\'i, Jordi' _publ_section_title ; N,N'-Bis(methoxycarbonylmethyl)terephthalamide ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 172 _journal_page_last 173 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.900 _cell_angle_gamma 90.000 _cell_length_a 8.9889 _cell_length_b 4.9774 _cell_length_c 16.7904 _exptl_crystal_F_000 324.00 _reflns_d_resolution_high 0.8453 _[local]_cod_data_source_file de1152Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mgtgm P21/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 117.84 _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' '-x, -y, -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 2 0 0 203.92 229.01 1.22 o 4 0 0 300.80 324.97 4.78 o 6 0 0 4.02 3.42 0.20 o 8 0 0 9.32 11.24 0.44 o 10 0 0 15.86 21.06 1.98 o 1 1 0 3844.15 4772.54 83.29 o 2 1 0 657.54 811.27 2.85 o 3 1 0 2.47 2.77 0.23 o 4 1 0 310.34 307.52 2.63 o 5 1 0 87.36 91.13 2.47 o 6 1 0 114.61 92.73 2.39 o 7 1 0 0.01 0.00 0.01 o 8 1 0 6.28 6.00 0.47 o 9 1 0 13.85 14.77 0.65 o 10 1 0 8.55 13.36 0.84 o 0 2 0 37.38 28.28 0.54 o 1 2 0 504.70 391.44 10.59 o 3 2 0 34.31 34.44 0.87 o 4 2 0 178.39 171.62 8.23 o 5 2 0 0.29 0.35 0.08 o 6 2 0 18.98 15.75 0.55 o 7 2 0 0.02 0.00 0.01 o 8 2 0 0.41 1.74 0.38 o 9 2 0 0.26 0.30 0.15 o 10 2 0 18.72 36.51 2.07 o 1 3 0 145.40 165.38 3.22 o 2 3 0 121.48 118.80 4.66 o 3 3 0 1.99 0.54 0.42 o 4 3 0 153.93 147.73 3.93 o 5 3 0 6.98 6.92 0.40 o 6 3 0 44.18 37.61 0.77 o 7 3 0 60.44 80.93 2.83 o 8 3 0 20.65 26.39 0.91 o 0 4 0 24.54 19.39 0.68 o 1 4 0 69.09 47.76 12.81 o 2 4 0 96.99 67.40 5.63 o 3 4 0 876.11 782.42 22.28 o 4 4 0 178.28 181.46 8.22 o 5 4 0 68.15 67.96 1.41 o 6 4 0 10.51 8.57 0.80 o 7 4 0 1.59 0.15 2.70 o 1 5 0 3.74 5.19 0.55 o 2 5 0 16.79 17.98 0.90 o 3 5 0 172.45 191.20 5.01 o 4 5 0 7.13 5.64 0.71 o -10 0 1 40.63 36.50 3.66 o -8 0 1 80.78 91.65 2.19 o -4 0 1 30.64 27.31 1.09 o -2 0 1 4148.90 4360.95 38.75 o 2 0 1 13885.94 13237.33 67.91 o 4 0 1 1484.65 1619.04 6.97 o 6 0 1 77.02 85.66 3.02 o 8 0 1 3.73 4.84 0.46 o 10 0 1 0.13 3.00 1.38 o -10 1 1 17.52 24.93 1.03 o -9 1 1 21.19 17.72 0.65 o -8 1 1 87.81 71.50 1.61 o -7 1 1 103.59 104.55 2.32 o -6 1 1 56.43 51.83 1.01 o -5 1 1 424.85 439.71 22.46 o -4 1 1 311.64 294.49 10.18 o -3 1 1 0.68 1.41 0.26 o -2 1 1 998.52 1280.73 3.62 o -1 1 1 1868.65 1918.84 7.04 o 0 1 1 1528.96 1623.60 4.95 o 1 1 1 5783.55 6246.39 88.19 o 2 1 1 1667.99 1993.97 66.32 o 3 1 1 103.07 130.07 2.08 o 4 1 1 315.72 321.36 10.33 o 5 1 1 11.92 13.24 0.73 o 6 1 1 75.10 74.08 1.51 o 7 1 1 0.02 0.11 0.05 o 8 1 1 0.48 0.55 0.14 o 9 1 1 10.08 12.46 0.62 o 10 1 1 0.01 0.52 0.33 o -9 2 1 2.97 3.78 0.49 o -8 2 1 146.45 141.11 3.91 o -7 2 1 0.29 0.03 0.31 o -6 2 1 77.04 67.69 2.82 o -5 2 1 0.13 1.33 0.57 o -4 2 1 94.41 100.01 2.62 o -3 2 1 176.67 182.05 7.06 o -2 2 1 297.63 341.64 2.67 o -1 2 1 498.21 584.12 166.99 o 0 2 1 128.47 136.97 2.87 o 1 2 1 44.27 54.06 2.71 o 3 2 1 15.59 14.29 1.17 o 4 2 1 137.94 124.23 4.90 o 5 2 1 29.58 22.09 1.08 o 6 2 1 2.01 2.10 0.74 o 7 2 1 0.04 0.05 0.52 o 8 2 1 22.95 23.46 0.88 o 9 2 1 0.00 0.00 0.01 o -8 3 1 28.36 33.16 1.01 o -7 3 1 53.06 40.58 0.92 o -6 3 1 61.64 59.50 2.00 o -5 3 1 18.46 20.33 0.50 o -4 3 1 20.80 23.50 1.85 o -3 3 1 132.08 127.26 2.39 o -2 3 1 490.21 580.11 12.79 o -1 3 1 449.18 532.44 7.59 o 0 3 1 38.00 37.04 1.34 o 1 3 1 4.34 3.74 0.21 o 2 3 1 0.89 2.05 1.09 o 3 3 1 81.69 71.21 2.09 o 4 3 1 763.65 704.46 19.62 o 5 3 1 22.49 20.74 0.52 o 6 3 1 3.08 3.26 1.23 o 7 3 1 16.36 21.64 0.71 o 8 3 1 10.32 9.24 0.64 o -7 4 1 31.68 40.06 2.47 o -6 4 1 53.78 55.06 1.15 o -5 4 1 1.58 1.31 0.29 o -4 4 1 0.02 0.00 0.01 o -3 4 1 28.44 23.28 0.82 o -2 4 1 261.42 237.17 8.44 o -1 4 1 371.25 332.95 4.37 o 0 4 1 57.74 56.18 1.02 o 1 4 1 3.83 3.43 0.49 o 2 4 1 17.27 13.73 1.67 o 3 4 1 470.27 393.60 11.15 o 4 4 1 172.55 131.68 3.00 o 5 4 1 262.50 242.02 9.18 o 6 4 1 3.29 3.48 1.07 o 7 4 1 43.67 57.41 1.34 o -4 5 1 21.62 17.13 0.76 o -3 5 1 96.30 108.81 5.97 o -2 5 1 59.92 57.10 5.47 o -1 5 1 164.09 173.11 4.34 o 0 5 1 19.34 21.05 0.86 o 1 5 1 29.00 28.80 2.36 o 2 5 1 8.03 13.96 6.12 o 3 5 1 21.17 24.19 1.06 o 4 5 1 67.45 72.65 2.00 o -10 0 2 6.34 6.98 0.54 o -8 0 2 7.46 7.70 0.41 o -6 0 2 5.94 6.98 0.35 o -4 0 2 44.66 55.71 1.22 o -2 0 2 1366.87 1452.38 15.56 o 0 0 2 324.54 366.15 5.15 o 2 0 2 3673.25 4147.06 58.15 o 4 0 2 293.50 314.52 2.52 o 6 0 2 1111.85 1010.68 14.11 o 8 0 2 74.00 73.49 2.42 o 10 0 2 0.82 0.06 1.21 o -10 1 2 89.90 102.19 3.04 o -9 1 2 39.76 39.76 1.55 o -8 1 2 0.02 0.00 0.01 o -7 1 2 4.08 4.94 0.29 o -6 1 2 51.69 62.32 0.99 o -5 1 2 68.76 92.57 2.54 o -4 1 2 428.43 523.39 7.18 o -2 1 2 169.87 182.71 1.47 o -1 1 2 3.82 4.51 0.17 o 0 1 2 64.11 56.68 0.99 o 1 1 2 61.65 65.46 1.13 o 2 1 2 2631.82 3221.82 244.57 o 3 1 2 168.72 164.23 10.38 o 4 1 2 1.50 1.53 0.13 o 5 1 2 152.12 152.77 7.84 o 7 1 2 139.46 114.86 6.16 o 8 1 2 17.92 14.20 0.53 o 9 1 2 22.65 26.89 1.66 o 10 1 2 7.90 5.34 0.52 o -9 2 2 30.29 34.31 1.04 o -8 2 2 13.41 13.04 0.78 o -7 2 2 34.52 35.88 0.72 o -6 2 2 86.51 83.19 2.55 o -5 2 2 14.50 16.93 0.38 o -4 2 2 79.89 92.71 1.84 o -3 2 2 21.54 28.81 0.61 o -2 2 2 0.01 0.00 0.02 o -1 2 2 273.67 336.05 82.89 o 0 2 2 1387.56 1464.74 8.48 o 1 2 2 118.90 97.50 1.35 o 2 2 2 2.27 2.23 0.12 o 3 2 2 1421.00 1570.77 59.83 o 4 2 2 10.19 14.79 3.23 o 5 2 2 215.31 195.59 3.83 o 6 2 2 107.24 91.86 1.91 o 7 2 2 14.10 9.64 0.92 o 8 2 2 98.38 117.25 4.01 o 9 2 2 0.01 0.00 0.01 o -8 3 2 7.85 13.54 2.32 o -7 3 2 53.35 57.91 1.66 o -6 3 2 27.53 26.17 0.83 o -5 3 2 1.08 0.04 0.43 o -4 3 2 3.39 3.56 0.26 o -3 3 2 11.89 13.22 1.14 o -2 3 2 87.56 82.47 1.63 o -1 3 2 379.22 471.59 11.00 o 0 3 2 78.12 79.97 2.39 o 1 3 2 131.73 147.34 4.38 o 2 3 2 2.61 2.43 1.27 o 3 3 2 9.71 10.09 0.63 o 4 3 2 26.46 28.01 0.52 o 5 3 2 94.82 86.44 2.78 o 6 3 2 239.94 214.05 6.41 o 7 3 2 23.17 22.40 0.73 o 8 3 2 1.89 2.89 0.38 o -7 4 2 1.38 3.09 0.54 o -6 4 2 6.92 8.03 0.60 o -5 4 2 54.76 56.01 2.41 o -4 4 2 85.21 69.73 1.44 o -3 4 2 0.10 0.04 1.78 o -2 4 2 205.33 179.21 3.44 o -1 4 2 235.81 221.02 4.13 o 0 4 2 62.86 53.89 1.76 o 1 4 2 3.05 1.75 1.02 o 2 4 2 178.94 159.33 4.04 o 3 4 2 17.87 19.05 0.57 o 4 4 2 12.33 13.35 0.94 o 5 4 2 333.57 303.94 5.52 o 6 4 2 13.87 18.42 1.49 o 7 4 2 0.03 0.01 0.44 o -4 5 2 121.45 155.04 3.65 o -3 5 2 18.26 24.15 1.77 o -2 5 2 161.32 180.82 7.58 o -1 5 2 498.14 495.08 7.21 o 0 5 2 0.00 0.00 0.01 o 1 5 2 0.42 1.34 0.88 o 2 5 2 2.08 0.92 0.45 o 3 5 2 53.14 63.29 2.92 o 4 5 2 3.38 3.35 0.44 o -10 0 3 26.58 21.33 0.71 o -8 0 3 45.85 55.18 1.68 o -6 0 3 30.71 37.70 1.00 o -4 0 3 1342.82 1545.81 6.62 o -2 0 3 48.94 42.88 0.72 o 0 0 3 559.57 657.17 6.53 o 2 0 3 3670.39 4162.12 44.75 o 4 0 3 905.28 1135.16 4.90 o 6 0 3 2.54 2.53 0.44 o 8 0 3 111.14 95.38 2.31 o 10 0 3 0.05 2.05 1.40 o -9 1 3 0.11 0.01 0.41 o -8 1 3 84.19 64.59 1.85 o -7 1 3 43.73 38.79 0.70 o -6 1 3 151.35 130.10 2.52 o -5 1 3 4.68 5.49 0.23 o -4 1 3 95.68 94.15 1.60 o -3 1 3 115.22 129.53 3.78 o -2 1 3 2004.11 2321.49 6.28 o -1 1 3 2138.86 2824.83 122.68 o 0 1 3 2654.93 3108.21 107.73 o 1 1 3 720.72 1033.51 93.29 o 2 1 3 764.91 1077.68 84.43 o 3 1 3 1011.40 1285.46 83.10 o 4 1 3 1101.00 1225.50 23.88 o 5 1 3 2.47 0.83 0.88 o 6 1 3 407.12 332.39 8.41 o 8 1 3 4.57 3.77 0.75 o 9 1 3 14.46 13.11 1.06 o 10 1 3 5.75 8.85 0.71 o -9 2 3 55.10 54.79 1.40 o -8 2 3 0.59 3.33 2.50 o -7 2 3 0.52 0.94 0.33 o -6 2 3 2.49 3.26 0.22 o -5 2 3 0.01 0.00 0.01 o -4 2 3 268.04 312.01 8.85 o -3 2 3 322.30 400.58 11.09 o -2 2 3 43.78 46.19 1.13 o -1 2 3 586.26 740.75 10.37 o 0 2 3 237.41 291.53 11.63 o 1 2 3 54.16 50.47 1.08 o 2 2 3 166.81 217.77 13.28 o 3 2 3 34.26 43.68 1.14 o 4 2 3 221.48 191.81 12.38 o 5 2 3 278.66 245.07 4.75 o 6 2 3 157.10 135.58 2.88 o 7 2 3 118.63 98.13 3.21 o 8 2 3 56.50 71.79 1.96 o 9 2 3 0.00 0.00 0.01 o -8 3 3 0.02 1.34 0.88 o -7 3 3 24.47 27.30 0.88 o -6 3 3 3.55 5.09 1.11 o -5 3 3 30.24 36.73 1.14 o -4 3 3 2.83 2.41 0.20 o -3 3 3 1.42 0.94 0.16 o -2 3 3 13.73 13.27 0.42 o -1 3 3 14.63 17.36 0.40 o 0 3 3 100.41 104.20 2.89 o 1 3 3 164.17 202.30 9.87 o 2 3 3 85.23 74.15 4.75 o 3 3 3 355.79 331.47 9.63 o 4 3 3 11.83 10.61 0.36 o 5 3 3 211.47 171.08 7.83 o 6 3 3 81.80 77.86 1.79 o 8 3 3 0.02 0.02 0.31 o -7 4 3 6.90 13.31 1.96 o -6 4 3 5.20 6.03 1.29 o -5 4 3 18.54 17.79 0.71 o -4 4 3 0.10 0.01 0.12 o -3 4 3 1.42 0.14 1.26 o -2 4 3 32.46 36.94 0.74 o -1 4 3 4.48 5.97 0.51 o 0 4 3 613.98 521.28 15.16 o 1 4 3 12.96 13.27 0.99 o 2 4 3 0.08 0.02 0.16 o 3 4 3 8.41 10.86 0.49 o 4 4 3 36.29 35.19 0.86 o 5 4 3 48.73 52.29 1.48 o 6 4 3 89.47 104.83 2.44 o 7 4 3 13.65 16.08 0.89 o -4 5 3 13.32 15.25 1.74 o -3 5 3 51.66 50.80 1.22 o -2 5 3 219.23 246.89 12.47 o -1 5 3 121.54 126.66 2.92 o 0 5 3 166.90 162.24 10.08 o 1 5 3 353.49 360.57 20.44 o 2 5 3 119.63 143.71 5.03 o 3 5 3 138.29 174.14 9.04 o 4 5 3 16.81 33.45 4.68 o -10 0 4 17.89 19.83 0.80 o -8 0 4 7.90 7.70 0.43 o -6 0 4 109.45 121.94 2.88 o -4 0 4 568.25 687.73 4.01 o -2 0 4 1414.61 1566.44 39.17 o 0 0 4 354.51 431.00 3.76 o 2 0 4 1655.76 2090.11 12.09 o 4 0 4 450.53 501.99 3.42 o 6 0 4 31.71 34.27 0.77 o 8 0 4 30.95 35.27 0.77 o 10 0 4 3.83 4.88 1.55 o -9 1 4 33.17 46.78 5.90 o -8 1 4 82.91 76.23 2.06 o -7 1 4 0.01 0.00 0.01 o -6 1 4 0.04 0.05 0.34 o -5 1 4 127.32 160.54 2.47 o -4 1 4 1044.05 965.69 5.06 o -3 1 4 408.15 324.46 74.37 o -2 1 4 342.11 342.71 2.27 o -1 1 4 1394.21 1711.46 91.73 o 0 1 4 752.99 1014.71 72.35 o 1 1 4 0.14 0.19 0.03 o 2 1 4 1355.05 1564.78 111.75 o 3 1 4 922.71 768.90 355.81 o 4 1 4 229.77 204.35 6.78 o 5 1 4 0.55 0.58 0.16 o 6 1 4 8.34 8.24 0.30 o 7 1 4 0.06 0.05 0.05 o 8 1 4 213.39 183.72 4.48 o 9 1 4 23.87 29.83 0.90 o 10 1 4 0.06 0.37 0.19 o -9 2 4 52.04 54.80 1.72 o -7 2 4 16.46 12.36 0.51 o -6 2 4 75.36 65.50 2.01 o -5 2 4 38.66 35.90 0.56 o -4 2 4 6.97 6.61 0.62 o -3 2 4 154.24 172.76 2.30 o -2 2 4 2640.54 3091.81 98.86 o -1 2 4 60.69 78.21 1.99 o 0 2 4 41.69 45.51 1.46 o 1 2 4 1925.18 2271.98 172.40 o 2 2 4 0.01 0.08 0.34 o 3 2 4 159.69 166.81 9.65 o 4 2 4 643.65 628.16 38.34 o 5 2 4 21.00 16.33 0.70 o 6 2 4 18.67 17.37 0.81 o 7 2 4 55.16 47.27 2.33 o 8 2 4 62.45 61.46 1.61 o 9 2 4 11.69 13.65 0.76 o -8 3 4 66.91 66.55 1.77 o -7 3 4 125.65 132.81 3.17 o -6 3 4 124.76 125.34 6.57 o -5 3 4 107.87 105.28 2.71 o -4 3 4 0.64 0.59 0.26 o -3 3 4 18.79 18.35 0.44 o -2 3 4 147.30 170.24 2.70 o -1 3 4 203.35 202.74 9.38 o 0 3 4 32.53 41.72 0.72 o 1 3 4 90.31 110.00 6.49 o 2 3 4 0.20 2.04 5.97 o 3 3 4 23.12 28.72 2.49 o 4 3 4 18.35 15.05 1.04 o 5 3 4 309.45 242.72 4.52 o 6 3 4 27.65 29.62 3.71 o 7 3 4 96.75 85.36 2.41 o 8 3 4 14.12 12.57 0.89 o -6 4 4 0.42 0.02 0.43 o -5 4 4 23.51 26.86 0.82 o -4 4 4 24.63 21.41 0.70 o -3 4 4 0.82 2.38 0.86 o -2 4 4 202.97 152.57 4.60 o -1 4 4 17.94 13.31 1.87 o 0 4 4 0.67 0.67 0.12 o 1 4 4 2.02 1.18 0.90 o 2 4 4 191.24 164.72 7.86 o 3 4 4 35.70 32.99 2.55 o 4 4 4 52.55 48.70 1.91 o 5 4 4 1.63 2.92 0.47 o 6 4 4 5.39 4.07 0.53 o 7 4 4 28.29 31.46 1.10 o -4 5 4 125.44 121.83 3.72 o -3 5 4 4.41 5.02 0.59 o -2 5 4 34.43 34.35 8.55 o -1 5 4 61.27 53.41 1.16 o 0 5 4 305.96 350.50 19.22 o 1 5 4 272.26 250.48 9.03 o 2 5 4 5.43 5.85 0.57 o 3 5 4 0.95 5.32 4.66 o 4 5 4 64.19 58.91 1.54 o -8 0 5 91.40 79.29 2.67 o -6 0 5 152.47 134.65 4.34 o -4 0 5 760.67 772.96 15.99 o -2 0 5 38.87 32.81 1.08 o 0 0 5 1094.31 1267.54 25.84 o 2 0 5 3471.23 3937.87 11.56 o 4 0 5 20.30 18.53 0.43 o 8 0 5 86.89 89.04 2.80 o -9 1 5 95.87 111.81 3.86 o -8 1 5 89.75 81.10 2.48 o -7 1 5 0.07 0.00 0.07 o -6 1 5 17.52 12.80 0.92 o -5 1 5 0.01 0.00 0.01 o -4 1 5 38.10 43.63 0.78 o -3 1 5 37.01 43.11 14.97 o -2 1 5 963.92 1053.36 5.36 o -1 1 5 179.83 218.38 7.00 o 0 1 5 69.76 76.75 1.54 o 1 1 5 469.26 519.70 37.63 o 2 1 5 442.84 499.29 2.95 o 3 1 5 676.82 724.92 27.53 o 4 1 5 246.61 253.81 13.21 o 5 1 5 254.80 257.33 16.62 o 6 1 5 3.26 3.80 0.23 o 7 1 5 147.13 141.62 4.52 o 8 1 5 69.72 58.50 1.43 o 9 1 5 0.10 0.02 1.24 o 10 1 5 23.02 16.85 0.93 o -9 2 5 17.02 18.92 1.13 o -8 2 5 0.14 0.01 0.25 o -7 2 5 97.15 74.90 2.25 o -6 2 5 42.11 34.90 0.98 o -5 2 5 354.61 288.72 6.71 o -4 2 5 56.19 65.78 1.38 o -3 2 5 10.58 15.11 5.76 o -2 2 5 41.63 38.34 5.27 o -1 2 5 316.93 354.70 19.44 o 0 2 5 1501.19 1697.39 95.18 o 1 2 5 240.58 320.23 22.10 o 2 2 5 36.93 39.40 1.27 o 3 2 5 975.92 1034.65 91.47 o 4 2 5 30.71 29.99 0.65 o 5 2 5 0.18 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