#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012876.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_2012876_Fobs loop_ _publ_author_name 'Umadevi, Balakrishnan' 'Prabakaran, Ponraj' 'Muthiah, Packianathan Thomas' _publ_section_title ; A pseudo-quadruple hydrogen-bonding motif consisting of six N---H···O hydrogen bonds in trimethoprim formate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o510 _journal_page_last o512 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.430 _cell_angle_gamma 90.000 _cell_length_a 17.5550 _cell_length_b 11.7080 _cell_length_c 16.6960 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.8205 _[local]_cod_data_source_file gd1211Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TMP-FORMATE/P-1/14.6.96/RUN 1 C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 386.82 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 2 0 0 9794.55 8863.16 50.73 o 4 0 0 3514.22 2930.99 12.50 o 6 0 0 660.26 359.62 5.60 o 8 0 0 33.64 15.77 1.12 o 10 0 0 42.53 85.93 2.62 o 12 0 0 174.39 152.67 4.44 o 14 0 0 508.27 453.09 11.47 o 16 0 0 2578.26 2136.49 26.09 o 18 0 0 2245.30 2475.76 26.81 o 20 0 0 359.59 398.58 9.22 o 1 1 0 14982.50 10577.60 343.71 o 3 1 0 10877.90 9189.30 158.66 o 5 1 0 584.01 646.05 4.89 o 7 1 0 234.55 306.05 15.13 o 9 1 0 13151.81 13043.75 113.57 o 11 1 0 6625.00 7113.23 80.62 o 13 1 0 31.62 26.94 2.03 o 15 1 0 3051.72 2592.17 148.23 o 17 1 0 4602.93 3694.88 133.79 o 19 1 0 1.21 3.53 1.44 o 21 1 0 44.18 47.32 1.40 o 2 2 0 35253.63 24982.33 806.02 o 4 2 0 2746.38 2377.21 20.02 o 6 2 0 7729.76 6951.07 18.15 o 8 2 0 12405.64 12840.11 186.11 o 10 2 0 1576.51 1674.97 12.25 o 12 2 0 11.57 11.41 2.96 o 14 2 0 38.10 41.70 1.76 o 16 2 0 27.77 25.30 1.78 o 18 2 0 37.03 41.57 1.87 o 20 2 0 73.95 66.46 2.88 o 3 3 0 31341.85 24634.70 626.35 o 5 3 0 1861.24 1652.74 12.00 o 7 3 0 21859.11 20671.97 326.51 o 9 3 0 1645.87 1718.04 12.03 o 11 3 0 4034.85 3654.70 211.28 o 13 3 0 359.59 311.39 33.75 o 15 3 0 0.00 6.22 1.62 o 17 3 0 24.44 28.01 2.74 o 19 3 0 34.59 40.31 1.61 o 4 4 0 6747.91 5345.68 131.32 o 6 4 0 2839.11 2753.67 74.06 o 8 4 0 2528.14 2926.14 15.70 o 10 4 0 573.10 631.24 55.87 o 12 4 0 1245.09 1051.29 150.77 o 14 4 0 160.19 139.15 24.65 o 16 4 0 37.57 26.38 2.36 o 18 4 0 84.08 85.99 5.46 o 20 4 0 0.09 1.10 1.56 o 5 5 0 2800.51 2457.96 60.11 o 7 5 0 234.46 252.72 14.27 o 9 5 0 619.05 553.75 74.27 o 11 5 0 141.80 247.97 156.02 o 13 5 0 228.79 208.12 26.53 o 15 5 0 2066.53 1670.74 340.14 o 17 5 0 661.13 757.27 10.24 o 19 5 0 8.04 8.23 1.60 o 6 6 0 342.41 323.08 15.68 o 8 6 0 184.73 235.18 37.52 o 10 6 0 48.04 45.34 8.51 o 12 6 0 8.74 10.28 2.23 o 14 6 0 342.75 301.67 85.86 o 16 6 0 23.28 15.07 8.84 o 18 6 0 114.13 119.24 2.66 o 5 7 0 2637.11 2197.28 141.26 o 7 7 0 1211.15 1070.84 46.21 o 9 7 0 841.45 769.99 109.19 o 11 7 0 756.76 679.98 143.37 o 13 7 0 137.15 106.17 21.04 o 15 7 0 481.61 360.52 87.72 o 17 7 0 159.16 167.14 4.98 o 0 8 0 362.36 336.64 8.71 o 2 8 0 523.83 500.04 25.96 o 4 8 0 872.06 733.07 65.32 o 6 8 0 2754.68 2455.24 404.34 o 8 8 0 2294.03 2333.34 272.83 o 10 8 0 1389.71 1354.60 350.09 o 12 8 0 0.04 3.66 3.08 o 14 8 0 94.73 90.23 20.67 o 16 8 0 65.59 82.93 1.94 o 1 9 0 180.08 148.50 12.03 o 3 9 0 4.89 4.64 1.24 o 5 9 0 211.10 159.87 34.56 o 7 9 0 4052.23 3585.59 685.20 o 9 9 0 144.31 165.83 31.00 o 11 9 0 121.34 124.01 24.70 o 13 9 0 87.88 87.99 8.94 o 15 9 0 6.95 7.03 2.24 o 0 10 0 44.61 36.06 2.70 o 2 10 0 30.04 35.69 1.73 o 4 10 0 526.99 463.32 86.88 o 6 10 0 38.24 39.68 7.23 o 8 10 0 37.30 25.78 3.32 o 10 10 0 10.60 14.19 2.25 o 12 10 0 78.23 83.21 6.79 o 14 10 0 89.45 112.65 5.04 o 1 11 0 548.50 499.08 13.47 o 3 11 0 4.26 7.40 1.35 o 5 11 0 0.25 0.52 1.61 o 7 11 0 660.24 582.63 119.39 o 9 11 0 63.02 57.86 11.33 o 11 11 0 6.28 6.78 0.93 o 13 11 0 1.26 4.57 1.26 o 0 12 0 145.24 63.08 3.16 o 2 12 0 186.05 128.14 58.68 o 4 12 0 6.46 6.80 1.27 o 6 12 0 4.42 7.18 1.76 o 8 12 0 47.71 40.36 10.93 o 10 12 0 348.09 402.38 9.65 o 1 13 0 3.51 7.35 1.99 o 3 13 0 1.29 0.71 1.40 o 5 13 0 31.59 49.83 1.70 o 7 13 0 0.09 2.75 1.20 o 0 14 0 21.02 19.03 1.79 o 2 14 0 14.78 22.13 1.17 o 4 14 0 219.93 271.87 6.56 o -21 1 1 27.30 27.30 1.23 o -19 1 1 245.09 282.55 9.61 o -17 1 1 846.51 640.59 14.61 o -15 1 1 93.35 82.10 9.59 o -13 1 1 148.80 121.83 2.50 o -11 1 1 1184.79 1193.23 10.97 o -9 1 1 183.45 208.94 5.38 o -7 1 1 52.33 76.87 2.08 o -5 1 1 1199.41 1021.72 6.36 o -3 1 1 11046.02 9144.89 251.51 o -1 1 1 2997.36 2803.57 108.00 o 1 1 1 4777.61 4182.59 147.27 o 3 1 1 4563.17 4256.71 33.74 o 5 1 1 1504.21 1337.86 6.97 o 7 1 1 1490.64 1510.21 20.19 o 9 1 1 139.81 150.01 3.77 o 11 1 1 58.72 52.61 10.42 o 13 1 1 920.46 786.39 15.83 o 15 1 1 50.10 47.52 1.94 o 17 1 1 173.20 140.02 3.11 o 19 1 1 1.85 2.58 1.73 o 21 1 1 0.28 1.76 0.91 o -20 2 1 67.48 66.46 1.74 o -18 2 1 1.72 6.76 1.35 o -16 2 1 614.08 454.11 40.02 o -14 2 1 250.30 179.10 12.75 o -12 2 1 1236.02 1126.59 103.03 o -10 2 1 44.35 50.85 1.42 o -8 2 1 306.02 319.04 8.02 o -6 2 1 64.40 36.59 1.94 o -4 2 1 2.98 1.61 0.52 o -2 2 1 10108.54 8660.91 294.29 o 2 2 1 3331.03 2706.64 107.45 o 4 2 1 5713.72 4650.62 48.12 o 6 2 1 455.17 407.34 4.58 o 8 2 1 7351.12 7065.53 43.68 o 10 2 1 104.63 83.60 1.78 o 12 2 1 772.06 653.71 52.72 o 14 2 1 201.59 159.88 7.07 o 16 2 1 1030.95 814.43 62.99 o 18 2 1 69.61 64.28 2.14 o 20 2 1 149.53 177.77 3.81 o -19 3 1 1.16 3.46 2.12 o -17 3 1 107.82 101.48 2.60 o -15 3 1 30.57 31.49 4.03 o -13 3 1 460.14 467.50 49.11 o -11 3 1 33.24 18.11 1.22 o -9 3 1 1153.15 1267.73 10.34 o -7 3 1 67.07 89.27 1.88 o -5 3 1 11808.46 10862.65 263.42 o -3 3 1 2079.23 1958.19 37.19 o 3 3 1 8555.64 6981.25 229.87 o 5 3 1 172.60 189.34 47.82 o 7 3 1 206.97 212.48 3.90 o 9 3 1 181.03 178.73 3.58 o 11 3 1 370.74 350.69 25.07 o 13 3 1 169.23 168.02 16.91 o 15 3 1 6.91 10.34 1.31 o 17 3 1 52.58 52.77 2.10 o 19 3 1 155.66 191.00 3.99 o -20 4 1 79.20 75.34 1.73 o -18 4 1 162.01 200.63 7.54 o -16 4 1 432.01 271.02 36.40 o -14 4 1 0.84 11.28 2.95 o -12 4 1 624.20 500.58 71.60 o -10 4 1 858.31 762.35 93.37 o -8 4 1 600.97 788.30 8.15 o -6 4 1 2237.62 2080.33 75.77 o -4 4 1 2289.85 2057.43 45.39 o 4 4 1 13993.85 12027.66 339.79 o 6 4 1 974.87 972.81 35.61 o 8 4 1 3977.34 4008.90 20.72 o 10 4 1 13.81 14.56 6.73 o 12 4 1 102.25 88.34 16.86 o 14 4 1 27.90 32.48 7.39 o 16 4 1 65.28 40.72 8.09 o 18 4 1 48.56 48.19 2.05 o 20 4 1 62.74 87.07 1.95 o -19 5 1 5.57 8.58 1.15 o -17 5 1 11.17 13.10 1.43 o -15 5 1 62.04 42.65 9.11 o -13 5 1 205.24 212.55 33.91 o -11 5 1 1066.45 1003.77 134.05 o -9 5 1 9.52 8.89 2.21 o -7 5 1 891.30 961.25 41.53 o -5 5 1 2962.32 2933.96 47.26 o 5 5 1 33.63 47.04 24.62 o 7 5 1 3656.74 3925.82 124.19 o 9 5 1 58.46 48.30 3.79 o 11 5 1 1037.30 976.65 154.18 o 13 5 1 7.49 8.10 1.25 o 15 5 1 874.15 746.33 146.86 o 17 5 1 0.32 2.39 1.32 o 19 5 1 167.44 191.04 4.52 o -18 6 1 0.28 0.51 1.41 o -16 6 1 124.38 93.31 22.67 o -14 6 1 326.53 250.86 71.50 o -12 6 1 510.89 449.83 101.69 o -10 6 1 296.91 242.28 56.01 o -8 6 1 6.05 8.60 1.65 o -6 6 1 119.57 115.28 2.96 o 6 6 1 14609.30 13434.94 414.13 o 8 6 1 2.06 2.09 1.06 o 10 6 1 51.03 58.32 8.04 o 12 6 1 50.31 53.89 7.57 o 14 6 1 250.15 215.07 48.91 o 16 6 1 141.28 127.71 27.02 o 18 6 1 18.29 14.64 1.27 o -17 7 1 52.88 69.09 3.30 o -15 7 1 89.74 80.20 18.56 o -13 7 1 1107.62 907.29 218.62 o -11 7 1 11.38 18.72 1.51 o -9 7 1 42.03 49.38 5.52 o -7 7 1 911.87 933.04 43.64 o -5 7 1 1930.64 1929.03 118.85 o 5 7 1 3401.66 3151.24 229.97 o 7 7 1 449.25 441.51 15.65 o 9 7 1 76.61 81.30 12.18 o 11 7 1 0.89 3.68 1.87 o 13 7 1 11.78 10.99 2.66 o 15 7 1 64.31 48.86 11.32 o 17 7 1 2.37 1.79 0.94 o -16 8 1 141.77 172.99 4.56 o -14 8 1 41.33 44.48 9.42 o -12 8 1 155.34 138.04 33.74 o -10 8 1 80.05 64.85 21.28 o -8 8 1 1045.96 1002.65 108.57 o -6 8 1 5237.67 4396.80 591.22 o -4 8 1 614.04 521.67 12.89 o -2 8 1 1520.02 1301.41 65.94 o 0 8 1 176.90 143.09 3.04 o 2 8 1 655.09 591.79 19.19 o 4 8 1 207.66 246.57 8.16 o 6 8 1 949.19 776.08 119.56 o 8 8 1 20.59 21.04 1.92 o 10 8 1 1633.83 1548.67 358.37 o 12 8 1 200.22 176.16 39.68 o 14 8 1 0.17 6.05 2.86 o 16 8 1 24.82 37.82 1.48 o -15 9 1 142.59 161.13 4.32 o -13 9 1 12.18 14.71 4.39 o -11 9 1 157.13 137.69 41.90 o -9 9 1 609.27 658.96 98.05 o -7 9 1 4720.10 4015.45 882.93 o -5 9 1 60.39 61.62 9.52 o -3 9 1 421.89 403.41 11.47 o -1 9 1 165.92 148.13 13.25 o 1 9 1 346.70 339.62 26.14 o 3 9 1 1114.52 1063.52 20.50 o 5 9 1 85.40 83.19 14.26 o 7 9 1 152.01 110.36 16.96 o 9 9 1 2686.82 2621.68 371.87 o 11 9 1 1089.68 1161.37 121.03 o 13 9 1 100.63 93.46 11.55 o 15 9 1 49.83 73.52 1.83 o -14 10 1 2.54 9.25 1.09 o -12 10 1 73.56 76.32 10.98 o -10 10 1 26.17 34.71 2.53 o -8 10 1 26.10 14.10 4.42 o -6 10 1 2975.73 2552.99 492.32 o -4 10 1 115.01 126.10 33.13 o -2 10 1 488.68 431.05 31.25 o 0 10 1 0.03 1.64 0.99 o 2 10 1 32.14 38.71 1.80 o 4 10 1 116.83 96.58 19.25 o 6 10 1 85.95 73.07 19.61 o 8 10 1 89.95 70.04 19.03 o 10 10 1 226.47 220.78 14.03 o 12 10 1 7.96 11.54 1.25 o 14 10 1 5.31 7.32 1.05 o -13 11 1 12.88 19.07 1.67 o -11 11 1 21.43 20.54 1.90 o -9 11 1 141.64 140.21 31.60 o -7 11 1 30.61 28.22 6.13 o -5 11 1 122.15 104.91 23.67 o -3 11 1 12.22 10.11 1.42 o -1 11 1 277.26 235.16 12.69 o 1 11 1 420.94 382.02 15.21 o 3 11 1 128.29 87.74 16.57 o 5 11 1 35.22 32.21 3.59 o 7 11 1 87.89 87.74 19.49 o 9 11 1 101.82 79.14 14.33 o 11 11 1 1.02 3.77 1.26 o 13 11 1 0.28 3.27 1.19 o -10 12 1 128.33 136.63 2.96 o -8 12 1 329.24 306.60 57.89 o -6 12 1 41.71 28.14 6.83 o -4 12 1 0.14 0.78 1.69 o -2 12 1 105.56 87.90 38.88 o 0 12 1 10.31 3.86 1.25 o 2 12 1 312.48 201.67 116.01 o 4 12 1 41.38 35.93 14.36 o 6 12 1 76.78 68.55 22.60 o 8 12 1 66.04 74.10 3.86 o 10 12 1 11.13 17.84 1.35 o -7 13 1 7.11 10.00 1.20 o -5 13 1 65.80 83.32 1.99 o -3 13 1 6.57 10.60 1.12 o -1 13 1 7.26 10.40 4.56 o 1 13 1 111.51 85.24 41.82 o 3 13 1 1.72 5.46 1.12 o 5 13 1 44.43 46.85 2.41 o 7 13 1 22.91 29.05 2.78 o -4 14 1 12.46 23.42 1.16 o -2 14 1 3.47 3.33 0.88 o 0 14 1 126.06 165.67 5.12 o 2 14 1 31.52 31.08 2.14 o -20 0 2 160.30 156.98 4.82 o -18 0 2 499.21 438.46 11.55 o -16 0 2 295.38 210.39 6.14 o -14 0 2 1546.04 1422.94 20.33 o -12 0 2 306.19 288.15 8.28 o -10 0 2 1216.40 1469.29 15.74 o -8 0 2 9379.70 9074.59 33.00 o -6 0 2 16667.81 15287.31 125.33 o -4 0 2 32263.85 29936.04 144.30 o -2 0 2 3396.01 3753.52 11.79 o 0 0 2 1094.61 881.49 4.95 o 2 0 2 2007.91 2102.23 8.82 o 4 0 2 596.53 505.31 5.48 o 6 0 2 14959.34 14522.95 125.24 o 8 0 2 7293.89 6973.55 30.00 o 10 0 2 472.26 461.05 9.09 o 12 0 2 1039.63 826.02 14.01 o 14 0 2 231.89 236.66 7.30 o 16 0 2 821.44 656.19 14.46 o 18 0 2 209.36 244.62 7.83 o 20 0 2 20.79 21.39 1.90 o -21 1 2 0.74 2.64 1.61 o -19 1 2 6.75 2.52 1.49 o -17 1 2 968.21 713.76 30.66 o -15 1 2 26.08 18.20 1.62 o -13 1 2 1557.42 1553.34 14.30 o -11 1 2 418.58 508.72 7.26 o -9 1 2 2069.24 1809.09 11.58 o -7 1 2 277.04 356.83 4.46 o -5 1 2 2278.11 2228.51 13.63 o -3 1 2 10484.01 10476.91 342.72 o -1 1 2 1889.83 2021.06 55.37 o 1 1 2 11431.42 9969.46 419.47 o 3 1 2 35641.95 29428.66 349.96 o 5 1 2 5.68 14.52 1.44 o 7 1 2 997.40 957.54 7.30 o 9 1 2 4.65 15.20 0.98 o 11 1 2 167.25 151.74 3.63 o 13 1 2 133.89 147.01 13.27 o 15 1 2 17.15 15.74 1.53 o 17 1 2 1271.48 1080.70 32.04 o 19 1 2 100.41 106.09 2.34 o 21 1 2 0.61 0.68 0.73 o -20 2 2 108.63 105.53 2.23 o -18 2 2 455.02 487.04 8.41 o -16 2 2 4.36 5.40 1.32 o -14 2 2 339.40 305.25 19.49 o -12 2 2 950.06 908.65 81.52 o -10 2 2 2267.03 2413.59 14.71 o -8 2 2 1317.22 1573.64 10.44 o -6 2 2 69.28 68.60 1.43 o -4 2 2 3311.72 2629.67 55.92 o -2 2 2 817.97 759.95 11.32 o 2 2 2 13983.93 11671.36 409.54 o 4 2 2 1292.53 1319.53 27.96 o 6 2 2 751.98 605.45 5.58 o 8 2 2 370.45 420.78 5.58 o 10 2 2 562.13 587.15 8.39 o 12 2 2 111.98 109.17 7.65 o 14 2 2 4.47 12.56 3.64 o 16 2 2 106.56 98.52 3.56 o 18 2 2 17.54 24.39 3.67 o 20 2 2 0.08 1.36 1.02 o -19 3 2 3.24 6.14 1.08 o -17 3 2 95.35 84.48 6.35 o -15 3 2 820.19 622.28 44.14 o -13 3 2 218.04 186.42 25.88 o -11 3 2 735.93 754.72 76.29 o -9 3 2 33.41 29.36 1.18 o -7 3 2 103.87 91.99 9.61 o -5 3 2 520.27 433.87 19.77 o -3 3 2 1245.83 1057.65 25.87 o 3 3 2 15.22 15.08 1.12 o 5 3 2 5791.82 5348.19 27.68 o 7 3 2 14.55 16.04 1.13 o 9 3 2 253.17 313.71 5.57 o 11 3 2 348.92 315.43 26.41 o 13 3 2 145.63 118.74 11.66 o 15 3 2 317.17 281.37 6.78 o 17 3 2 69.68 70.82 3.99 o 19 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