#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/60/2236066.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_2236066_Fobs loop_ _publ_author_name 'Dolatyari, Leila' 'Shoghpour Bayraq, Samad' 'Sharifi, Sara' 'Ramazani, Ali' 'Morsali, Ali' 'Amiri Rudbari, Hadi' _publ_section_title ; Tetramethylammonium hydrogen terephthalate ; _journal_coeditor_code BG2478 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3014 _journal_page_last o3015 _journal_volume 68 _journal_year 2012 _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 132.915 _cell_angle_gamma 90.000 _cell_length_a 16.0585 _cell_length_b 9.1527 _cell_length_c 11.5866 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7830 _[local]_cod_data_source_file bg2478Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' M+C2C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.15 _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 1619.52 1299.55 19.22 o 4 0 0 0.66 1.87 0.14 o 6 0 0 179.43 137.99 1.13 o 8 0 0 286.23 236.42 2.01 o 10 0 0 1596.93 1506.19 12.23 o 12 0 0 63.06 54.64 0.92 o 14 0 0 41.12 56.54 1.02 o 1 1 0 1214.41 1135.53 19.49 o 3 1 0 1163.62 1117.64 5.24 o 5 1 0 1481.24 1509.99 7.55 o 7 1 0 275.26 219.00 1.28 o 9 1 0 14.44 10.14 0.27 o 11 1 0 665.65 694.47 4.92 o 13 1 0 70.90 58.86 0.70 o 0 2 0 2433.46 2419.40 19.07 o 2 2 0 226.98 158.73 0.80 o 4 2 0 612.27 669.77 3.30 o 6 2 0 1345.79 1568.37 8.51 o 8 2 0 109.05 130.53 0.85 o 10 2 0 179.29 174.31 1.23 o 12 2 0 217.48 212.53 1.75 o 14 2 0 2.32 0.12 0.27 o 1 3 0 298.65 233.21 1.18 o 3 3 0 372.89 340.90 1.69 o 5 3 0 2953.53 3100.51 16.32 o 7 3 0 84.07 72.06 0.50 o 9 3 0 230.40 264.86 1.68 o 11 3 0 49.73 39.49 0.48 o 13 3 0 5.36 10.17 0.35 o 0 4 0 143.11 166.72 1.31 o 2 4 0 274.64 328.88 1.71 o 4 4 0 1472.39 1457.07 7.87 o 6 4 0 815.74 948.68 5.22 o 8 4 0 56.47 45.09 0.39 o 10 4 0 131.90 125.34 0.98 o 12 4 0 10.55 12.47 0.34 o 14 4 0 15.21 20.05 0.62 o 1 5 0 315.83 377.39 2.12 o 3 5 0 264.47 251.02 1.38 o 5 5 0 0.12 0.32 0.11 o 7 5 0 14.15 7.19 0.17 o 9 5 0 182.01 140.05 1.02 o 11 5 0 6.11 2.83 0.24 o 13 5 0 11.33 15.58 0.59 o 0 6 0 1978.53 1975.66 15.33 o 2 6 0 18.19 10.78 0.19 o 4 6 0 129.24 132.36 0.79 o 6 6 0 34.11 24.28 0.35 o 8 6 0 73.72 78.56 0.69 o 10 6 0 132.65 140.64 1.79 o 12 6 0 3.16 1.02 0.29 o 1 7 0 311.73 320.96 1.93 o 3 7 0 45.89 49.35 0.42 o 5 7 0 6.01 7.02 0.24 o 7 7 0 80.96 84.64 0.79 o 9 7 0 1.41 1.04 0.25 o 11 7 0 91.29 83.09 1.02 o 0 8 0 25.26 21.65 0.53 o 2 8 0 26.56 17.83 0.53 o 4 8 0 250.10 280.66 2.02 o 6 8 0 285.08 274.36 2.12 o 8 8 0 0.45 0.96 0.28 o 10 8 0 5.23 7.30 0.36 o 1 9 0 0.55 0.34 0.27 o 3 9 0 3.25 4.10 0.29 o 5 9 0 917.66 972.00 8.23 o 7 9 0 13.97 13.51 0.40 o 9 9 0 64.76 71.49 1.39 o 0 10 0 41.87 43.60 0.93 o 2 10 0 36.12 37.35 0.65 o 4 10 0 73.80 80.97 1.12 o 6 10 0 191.58 175.98 1.83 o 1 11 0 0.03 -0.06 0.33 o 3 11 0 45.07 47.84 0.72 o 5 11 0 59.81 53.31 0.91 o -15 1 1 24.62 23.42 0.53 o -13 1 1 0.20 0.13 0.21 o -11 1 1 234.04 256.31 1.63 o -9 1 1 278.99 318.48 1.84 o -7 1 1 1997.04 2036.20 11.45 o -5 1 1 659.60 664.59 3.57 o -3 1 1 8862.40 8098.37 222.83 o -1 1 1 605.17 623.13 10.88 o 1 1 1 3513.27 3237.25 14.12 o 3 1 1 169.73 172.54 0.82 o 5 1 1 1270.84 1209.47 6.16 o 7 1 1 397.05 415.02 2.44 o 9 1 1 348.94 352.48 2.11 o 11 1 1 1.70 2.57 0.24 o 13 1 1 49.80 54.31 0.77 o -14 2 1 27.65 25.83 0.46 o -12 2 1 346.94 322.76 2.45 o -10 2 1 428.30 364.02 2.26 o -8 2 1 7.84 25.71 0.29 o -6 2 1 378.00 448.57 2.61 o -4 2 1 1147.18 1025.14 5.20 o -2 2 1 1441.32 1561.93 7.42 o 2 2 1 315.36 381.05 1.85 o 4 2 1 886.22 910.25 4.42 o 6 2 1 443.69 487.86 2.66 o 8 2 1 654.24 637.18 3.88 o 10 2 1 141.48 138.45 1.08 o 12 2 1 72.44 81.04 0.92 o -15 3 1 20.92 24.19 0.56 o -13 3 1 4.38 3.24 0.24 o -11 3 1 956.36 948.39 6.23 o -9 3 1 31.87 19.56 0.25 o -7 3 1 170.53 148.76 0.87 o -5 3 1 7.27 6.52 0.11 o -3 3 1 1036.86 1016.83 5.00 o -1 3 1 1114.48 1129.29 5.72 o 1 3 1 1662.97 1511.76 7.68 o 3 3 1 0.04 1.34 0.09 o 5 3 1 1660.72 1766.82 9.63 o 7 3 1 0.70 0.93 0.15 o 9 3 1 28.18 18.31 0.33 o 11 3 1 61.04 59.33 0.91 o 13 3 1 0.30 0.87 0.35 o -14 4 1 5.57 5.52 0.32 o -12 4 1 1.11 3.59 0.22 o -10 4 1 125.11 112.13 0.86 o -8 4 1 18.11 15.12 0.23 o -6 4 1 1779.47 1769.58 9.28 o -4 4 1 1262.08 1230.45 6.49 o -2 4 1 358.49 398.55 2.10 o 0 4 1 476.47 458.62 2.33 o 2 4 1 433.69 479.31 2.46 o 4 4 1 0.28 1.18 0.10 o 6 4 1 1.66 1.31 0.13 o 8 4 1 163.66 126.23 0.86 o 10 4 1 12.18 8.13 0.29 o 12 4 1 76.31 79.72 1.33 o -13 5 1 6.09 5.63 0.29 o -11 5 1 240.75 231.82 1.81 o -9 5 1 0.76 1.21 0.16 o -7 5 1 369.15 336.14 1.84 o -5 5 1 44.07 42.49 0.34 o -3 5 1 144.12 121.93 0.71 o -1 5 1 270.23 322.55 1.87 o 1 5 1 556.10 505.47 2.76 o 3 5 1 355.93 358.92 1.91 o 5 5 1 29.29 23.15 0.28 o 7 5 1 171.54 162.96 1.13 o 9 5 1 21.61 17.60 0.34 o 11 5 1 15.79 13.84 0.41 o -12 6 1 18.39 9.72 0.32 o -10 6 1 216.92 210.32 1.69 o -8 6 1 92.25 104.03 0.79 o -6 6 1 966.22 958.54 5.53 o -4 6 1 233.86 245.78 1.36 o -2 6 1 3.39 4.33 0.14 o 0 6 1 210.82 212.83 1.26 o 2 6 1 182.49 185.20 1.11 o 4 6 1 51.20 57.43 0.42 o 6 6 1 26.60 28.66 0.39 o 8 6 1 98.54 99.35 0.81 o 10 6 1 0.36 0.33 0.26 o -11 7 1 1.41 1.73 0.27 o -9 7 1 2.41 1.84 0.24 o -7 7 1 98.08 100.45 0.96 o -5 7 1 311.23 319.49 2.03 o -3 7 1 30.02 38.38 0.38 o -1 7 1 6.74 10.01 0.24 o 1 7 1 50.99 52.14 0.50 o 3 7 1 20.61 28.68 0.37 o 5 7 1 280.25 288.61 2.13 o 7 7 1 71.25 64.74 0.77 o 9 7 1 5.53 11.75 0.39 o 11 7 1 15.28 17.89 0.55 o -10 8 1 1.85 1.27 0.28 o -8 8 1 25.56 24.83 0.54 o -6 8 1 208.58 216.59 1.92 o -4 8 1 77.90 68.72 0.65 o -2 8 1 2.51 3.53 0.23 o 0 8 1 64.47 77.79 0.73 o 2 8 1 397.42 392.00 3.18 o 4 8 1 3.43 8.67 0.53 o 6 8 1 1.07 -0.37 0.27 o 8 8 1 42.87 38.30 0.77 o -9 9 1 3.20 5.01 0.35 o -7 9 1 7.59 7.94 0.32 o -5 9 1 17.49 15.78 0.43 o -3 9 1 51.35 48.19 0.61 o -1 9 1 91.15 72.92 1.03 o 1 9 1 16.78 16.34 0.50 o 3 9 1 4.98 7.05 0.33 o 5 9 1 25.80 24.72 0.81 o 7 9 1 0.04 0.18 0.35 o -8 10 1 2.62 1.84 0.38 o -6 10 1 72.38 80.16 0.97 o -4 10 1 0.29 -0.52 0.33 o -2 10 1 24.85 24.67 0.63 o 0 10 1 117.25 122.29 1.28 o 2 10 1 16.33 18.05 0.48 o 4 10 1 1.68 5.71 0.46 o 6 10 1 4.49 2.75 0.39 o -5 11 1 58.93 63.81 0.94 o -3 11 1 8.75 7.11 0.36 o -1 11 1 44.83 41.63 0.77 o 1 11 1 3.62 4.60 0.36 o 3 11 1 12.03 11.10 0.48 o -16 0 2 69.19 54.81 1.08 o -14 0 2 17.27 16.81 0.48 o -12 0 2 196.04 167.18 1.65 o -10 0 2 678.46 654.02 5.64 o -8 0 2 1158.41 1364.23 12.32 o -6 0 2 493.35 544.54 6.52 o -4 0 2 1097.83 1325.98 12.46 o -2 0 2 310.17 346.32 6.90 o 0 0 2 1752.97 1642.00 12.06 o 2 0 2 4.65 5.74 0.20 o 4 0 2 722.54 777.56 5.10 o 6 0 2 21.34 22.67 0.45 o 8 0 2 2422.79 2422.77 20.43 o 10 0 2 256.90 268.25 2.60 o 12 0 2 11.07 15.92 0.65 o -15 1 2 22.44 29.23 0.49 o -13 1 2 184.72 164.97 1.27 o -11 1 2 83.40 75.23 0.52 o -9 1 2 0.66 2.73 0.10 o -7 1 2 1603.07 1678.42 11.54 o -5 1 2 1443.57 1445.99 9.41 o -1 1 2 427.84 370.64 1.74 o 1 1 2 7493.37 6731.46 45.29 o 3 1 2 260.30 344.97 1.65 o 5 1 2 178.58 213.77 1.12 o 7 1 2 2141.83 1965.09 11.26 o 9 1 2 47.75 67.65 0.62 o 11 1 2 6.63 4.61 0.32 o -16 2 2 42.14 31.43 0.55 o -14 2 2 86.02 80.94 0.80 o -12 2 2 109.57 140.88 1.06 o -10 2 2 11.05 12.23 0.20 o -8 2 2 243.26 256.41 1.67 o -6 2 2 789.44 716.64 4.04 o -4 2 2 0.18 0.23 0.08 o -2 2 2 13258.63 11976.04 224.79 o 0 2 2 139.10 103.47 0.58 o 2 2 2 12642.42 11777.98 81.25 o 4 2 2 22.26 17.13 0.20 o 6 2 2 0.06 0.36 0.12 o 8 2 2 529.97 508.60 3.28 o 10 2 2 63.61 60.28 0.69 o 12 2 2 22.20 23.81 0.67 o -15 3 2 23.38 18.54 0.45 o -13 3 2 20.67 26.38 0.43 o -11 3 2 6.43 1.96 0.15 o -9 3 2 426.45 496.37 3.12 o -7 3 2 0.28 0.79 0.12 o -5 3 2 1637.92 1715.59 8.85 o -3 3 2 0.63 0.48 0.08 o -1 3 2 413.34 373.36 1.94 o 1 3 2 528.10 468.20 2.36 o 3 3 2 1582.45 1874.45 9.16 o 5 3 2 27.89 26.75 0.29 o 7 3 2 183.65 183.33 1.23 o 9 3 2 4.89 1.92 0.23 o 11 3 2 10.63 15.25 0.46 o -14 4 2 0.15 -0.29 0.24 o -12 4 2 22.90 45.87 0.62 o -10 4 2 825.35 727.33 4.45 o -8 4 2 13.59 7.04 0.14 o -6 4 2 260.63 220.24 1.21 o -4 4 2 32.03 45.20 0.39 o -2 4 2 1238.11 1205.57 6.00 o 0 4 2 39.31 42.31 0.33 o 2 4 2 0.95 1.95 0.10 o 4 4 2 0.64 1.53 0.11 o 6 4 2 98.45 95.92 0.70 o 8 4 2 0.48 0.27 0.19 o 10 4 2 21.82 16.78 0.46 o 12 4 2 22.30 27.06 0.74 o -15 5 2 27.75 38.06 0.63 o -13 5 2 81.29 88.52 1.15 o -11 5 2 126.51 139.79 1.03 o -9 5 2 81.75 76.97 0.65 o -7 5 2 186.28 185.60 1.07 o -5 5 2 202.10 181.39 1.07 o -3 5 2 200.39 216.58 1.17 o -1 5 2 323.03 370.78 2.02 o 1 5 2 32.28 29.02 0.29 o 3 5 2 160.39 224.76 1.24 o 5 5 2 101.86 88.29 0.64 o 7 5 2 51.10 49.51 0.53 o 9 5 2 10.87 9.78 0.32 o 11 5 2 78.62 91.08 1.15 o -14 6 2 3.81 5.03 0.34 o -12 6 2 0.48 0.10 0.23 o -10 6 2 32.30 44.10 0.60 o -8 6 2 2.62 1.16 0.17 o -6 6 2 2.59 1.91 0.18 o -4 6 2 100.88 119.00 0.71 o -2 6 2 237.89 275.11 1.56 o 0 6 2 1.04 0.60 0.13 o 2 6 2 124.84 135.44 0.85 o 4 6 2 3.87 5.29 0.20 o 6 6 2 28.08 22.08 0.44 o 8 6 2 205.39 168.08 1.56 o 10 6 2 0.19 0.58 0.35 o -13 7 2 1.63 2.38 0.36 o -11 7 2 0.97 1.02 0.31 o -9 7 2 31.15 21.71 0.45 o -7 7 2 834.94 863.84 5.65 o -5 7 2 2.37 0.55 0.16 o -3 7 2 218.87 247.76 1.48 o -1 7 2 162.80 136.79 0.88 o 1 7 2 0.24 1.13 0.15 o 3 7 2 550.84 524.39 3.50 o 5 7 2 119.96 134.18 1.20 o 7 7 2 165.80 172.27 1.66 o 9 7 2 0.49 -0.06 0.30 o -12 8 2 47.23 56.40 0.78 o -10 8 2 30.83 28.96 0.49 o -8 8 2 162.69 168.60 1.74 o -6 8 2 37.54 43.79 0.54 o -4 8 2 28.72 20.62 0.38 o -2 8 2 270.66 281.02 2.01 o 0 8 2 20.99 20.30 0.50 o 2 8 2 649.96 671.97 4.90 o 4 8 2 78.43 76.39 0.75 o 6 8 2 2.49 1.89 0.30 o 8 8 2 85.21 78.69 1.15 o -11 9 2 22.12 20.86 0.51 o -9 9 2 41.72 36.66 0.62 o -7 9 2 5.51 7.86 0.32 o -5 9 2 46.84 43.40 0.59 o -3 9 2 0.63 2.64 0.28 o -1 9 2 148.97 151.17 1.48 o 1 9 2 128.78 141.85 1.43 o 3 9 2 274.28 259.47 2.25 o 5 9 2 11.66 11.16 0.45 o 7 9 2 22.29 17.04 0.60 o -8 10 2 57.46 56.56 0.89 o -6 10 2 0.02 -0.70 0.35 o -4 10 2 24.87 23.55 0.58 o -2 10 2 21.45 19.26 0.50 o 0 10 2 9.92 7.93 0.37 o 2 10 2 418.07 420.15 3.69 o 4 10 2 17.08 16.94 0.52 o -5 11 2 11.87 16.02 0.51 o -3 11 2 110.37 112.49 1.22 o -1 11 2 19.65 17.86 0.54 o 1 11 2 0.45 -0.40 0.35 o -17 1 3 14.67 18.44 0.46 o -15 1 3 69.93 55.33 0.60 o -13 1 3 39.12 29.35 0.35 o -11 1 3 104.59 99.74 0.67 o -9 1 3 0.02 0.85 0.14 o -7 1 3 178.46 167.52 1.31 o -5 1 3 8733.39 8049.72 71.44 o -3 1 3 7204.82 6454.70 31.77 o -1 1 3 1298.48 1235.41 5.90 o 1 1 3 2938.59 2944.45 14.01 o 3 1 3 3.27 3.86 0.11 o 5 1 3 22.98 29.75 0.28 o 7 1 3 1435.59 1395.38 8.33 o 9 1 3 89.77 87.63 0.85 o 11 1 3 2.37 3.14 0.40 o -16 2 3 17.49 14.91 0.37 o -14 2 3 129.94 134.48 1.14 o -12 2 3 31.80 39.81 0.42 o -10 2 3 159.69 188.98 1.26 o -8 2 3 275.33 340.36 2.40 o -6 2 3 31.69 55.18 0.40 o -4 2 3 6084.28 6407.40 32.57 o -2 2 3 56.39 52.27 0.30 o 0 2 3 139.91 168.95 0.86 o 2 2 3 105.02 101.58 0.57 o 4 2 3 196.32 229.06 1.21 o 6 2 3 38.15 38.65 0.38 o 8 2 3 14.52 15.02 0.42 o 10 2 3 48.65 55.68 0.90 o -17 3 3 34.26 31.86 0.58 o -15 3 3 46.49 28.45 0.43 o -13 3 3 808.29 761.62 5.59 o -11 3 3 38.98 41.35 0.39 o -9 3 3 31.25 23.73 0.25 o -7 3 3 198.96 204.97 1.20 o -5 3 3 1558.45 1562.64 7.76 o -3 3 3 8317.03 8079.45 41.22 o -1 3 3 101.16 148.18 0.81 o 1 3 3 963.96 954.13 4.94 o 3 3 3 1023.74 1020.42 5.19 o 5 3 3 26.41 27.62 0.29 o 7 3 3 117.14 116.89 0.93 o 9 3 3 40.46 33.41 0.60 o 11 3 3 66.48 74.95 1.40 o -16 4 3 20.56 23.81 0.48 o -14 4 3 476.40 466.25 3.51 o -12 4 3 2.61 3.75 0.20 o -10 4 3 8.87 5.47 0.14 o -8 4 3 8.90 6.09 0.13 o -6 4 3 296.86 321.20 1.71 o -4 4 3 2313.47 2650.60 13.55 o -2 4 3 854.71 956.05 4.97 o 0 4 3 127.81 168.61 0.99 o 2 4 3 1251.47 1221.96 6.47 o 4 4 3 409.26 407.01 2.30 o 6 4 3 7.50 15.21 0.30 o 8 4 3 38.42 29.82 0.47 o 10 4 3 15.96 19.72 0.56 o -15 5 3 9.11 5.62 0.30 o -13 5 3 29.00 31.83 0.55 o -11 5 3 14.74 24.71 0.36 o -9 5 3 1768.78 1713.27 9.32 o -7 5 3 531.37 549.39 3.00 o -5 5 3 6.89 13.84 0.26 o -3 5 3 417.22 443.55 2.38 o -1 5 3 721.10 712.73 3.95 o 1 5 3 248.71 290.94 1.68 o 3 5 3 191.14 186.21 1.05 o 5 5 3 12.36 9.22 0.23 o 7 5 3 154.89 159.41 1.41 o 9 5 3 49.08 45.88 0.67 o -14 6 3 1.74 1.42 0.28 o -12 6 3 48.98 55.66 0.77 o -10 6 3 59.76 51.23 0.53 o -8 6 3 753.87 753.27 4.46 o -6 6 3 153.53 153.05 0.98 o -4 6 3 157.67 184.36 1.03 o -2 6 3 226.50 202.56 1.23 o 0 6 3 138.51 151.01 0.94 o 2 6 3 605.23 619.88 3.63 o 4 6 3 12.35 13.03 0.28 o 6 6 3 1.52 2.65 0.28 o 8 6 3 10.71 8.83 0.37 o -13 7 3 1.38 3.65 0.31 o -11 7 3 9.93 9.34 0.30 o -9 7 3 687.61 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