#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:51:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181109 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/89/2218917.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_2218917_Fobs loop_ _publ_author_name 'Saeed, Aamer' 'Khera, Rasheed Ahmad' 'Batool, Mahira' 'Shaheen, Uzma' 'Fl\"orke, Ulrich' _publ_section_title ; N-(4-Chlorophenyl)-3,4,5-trimethoxybenzamide ; _journal_coeditor_code BT2747 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1625 _journal_volume 64 _journal_year 2008 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.340 _cell_angle_gamma 90.000 _cell_length_a 9.4868 _cell_length_b 25.6657 _cell_length_c 6.9781 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7600 _cod_data_source_file bt2747Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C16 H16 Cl N O4 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.17 _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' 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 3 1 -9 19.83 29.51 19.68 o 5 1 -9 38.15 53.40 21.08 o 4 2 -9 65.00 86.38 33.22 o 6 2 -9 57.43 76.98 24.19 o 3 3 -9 43.76 55.43 21.66 o 5 3 -9 216.05 222.17 46.02 o 4 4 -9 240.46 252.45 32.74 o 6 4 -9 96.15 91.13 32.51 o 5 5 -9 188.85 229.16 31.44 o 4 6 -9 2.76 -8.14 20.18 o 0 0 -8 763.81 645.12 63.66 o 2 0 -8 347.14 355.78 46.60 o 4 0 -8 116.89 156.68 32.39 o 6 0 -8 151.81 198.29 36.82 o 8 0 -8 529.94 585.08 68.78 o -1 1 -8 400.63 419.06 54.06 o 1 1 -8 558.18 513.17 39.99 o 3 1 -8 201.95 192.32 25.69 o 5 1 -8 205.59 175.38 25.16 o 7 1 -8 367.16 334.99 35.97 o 9 1 -8 202.89 220.11 32.39 o 0 2 -8 17.88 12.42 23.77 o 2 2 -8 260.10 292.97 30.32 o 4 2 -8 130.96 153.92 23.08 o 6 2 -8 87.97 84.30 25.28 o 8 2 -8 32.62 29.16 20.79 o -1 3 -8 71.26 40.49 27.35 o 1 3 -8 54.82 70.85 18.06 o 3 3 -8 260.76 257.10 29.98 o 5 3 -8 259.31 249.07 28.81 o 7 3 -8 172.73 165.97 26.16 o 9 3 -8 63.48 54.40 24.06 o 0 4 -8 17.83 8.79 25.64 o 2 4 -8 53.99 67.79 23.08 o 4 4 -8 294.36 277.42 30.55 o 6 4 -8 279.45 337.04 47.32 o 8 4 -8 37.13 60.73 21.80 o -1 5 -8 277.24 306.84 52.10 o 1 5 -8 259.26 279.91 43.31 o 3 5 -8 215.17 249.24 28.37 o 5 5 -8 67.89 87.35 20.75 o 7 5 -8 54.58 66.74 20.06 o 9 5 -8 133.07 119.92 27.98 o 0 6 -8 182.29 190.60 38.02 o 2 6 -8 419.69 448.33 38.24 o 4 6 -8 325.77 309.96 32.20 o 6 6 -8 78.19 22.26 24.43 o 8 6 -8 131.51 182.00 30.26 o -1 7 -8 5.74 -3.71 25.35 o 1 7 -8 26.59 24.24 23.04 o 3 7 -8 9.64 11.32 17.49 o 5 7 -8 73.72 59.98 22.21 o 7 7 -8 101.44 89.00 33.15 o 9 7 -8 135.78 161.32 46.62 o 0 8 -8 164.39 221.80 40.07 o 2 8 -8 88.72 95.11 28.29 o 4 8 -8 3.65 10.48 15.59 o 6 8 -8 18.90 40.77 31.08 o 8 8 -8 16.99 9.41 21.60 o 1 9 -8 86.81 130.65 34.35 o 3 9 -8 37.78 47.11 25.43 o 5 9 -8 61.89 84.42 20.74 o 7 9 -8 50.16 34.80 31.32 o 0 10 -8 0.48 -16.39 30.68 o 2 10 -8 8.68 -18.56 18.56 o 4 10 -8 62.58 51.20 23.89 o 6 10 -8 0.52 9.49 38.89 o 8 10 -8 60.99 82.70 26.03 o 1 11 -8 69.93 56.62 33.20 o 3 11 -8 69.63 144.22 33.62 o 5 11 -8 33.70 24.46 23.87 o 7 11 -8 28.99 26.03 20.92 o 2 12 -8 42.37 99.25 34.18 o 4 12 -8 8.04 -4.99 21.76 o 6 12 -8 99.68 88.68 26.37 o 8 12 -8 54.52 60.39 28.47 o 1 13 -8 8.83 -3.33 26.46 o 3 13 -8 5.66 10.33 23.13 o 5 13 -8 32.18 -3.46 26.63 o 7 13 -8 14.79 48.31 31.06 o 2 14 -8 11.14 36.53 26.54 o 4 14 -8 73.46 125.96 36.91 o 6 14 -8 30.96 44.72 30.25 o 3 15 -8 106.14 93.57 37.34 o 5 15 -8 172.48 70.32 37.04 o 4 16 -8 177.52 191.50 47.79 o -1 1 -7 157.97 138.66 24.94 o 1 1 -7 24.41 8.95 10.84 o 3 1 -7 232.18 202.11 22.52 o 5 1 -7 311.88 323.46 35.01 o 7 1 -7 67.91 97.92 20.31 o 9 1 -7 2.04 28.83 18.33 o 11 1 -7 2.47 3.34 30.96 o -2 2 -7 13.94 -1.15 22.36 o 0 2 -7 88.99 68.84 16.13 o 2 2 -7 134.18 115.82 16.98 o 4 2 -7 319.74 316.27 29.28 o 6 2 -7 89.24 99.48 21.42 o 8 2 -7 11.16 -5.85 18.67 o 10 2 -7 112.41 132.16 27.62 o -3 3 -7 101.82 92.38 32.86 o -1 3 -7 402.40 448.07 48.77 o 1 3 -7 290.14 250.74 34.54 o 3 3 -7 284.30 281.28 26.39 o 5 3 -7 184.39 254.03 28.61 o 7 3 -7 444.63 451.69 38.52 o 9 3 -7 204.00 223.37 51.18 o 11 3 -7 19.72 63.64 49.60 o -2 4 -7 227.21 260.71 41.09 o 0 4 -7 293.41 290.38 27.54 o 2 4 -7 249.58 218.55 30.85 o 4 4 -7 101.31 102.63 18.89 o 6 4 -7 514.69 530.81 40.05 o 8 4 -7 1096.31 1172.69 70.44 o 10 4 -7 156.61 127.68 30.03 o -3 5 -7 298.14 349.80 51.16 o -1 5 -7 201.14 143.07 33.32 o 1 5 -7 994.27 983.66 54.45 o 3 5 -7 579.02 500.85 36.24 o 5 5 -7 63.19 92.35 17.89 o 7 5 -7 140.62 129.74 22.52 o 9 5 -7 50.41 32.66 21.13 o -2 6 -7 139.40 143.16 34.22 o 0 6 -7 190.63 204.94 34.01 o 2 6 -7 5.57 6.68 11.26 o 4 6 -7 236.11 248.15 48.45 o 6 6 -7 477.18 421.71 36.22 o 8 6 -7 227.12 272.45 58.50 o 10 6 -7 205.75 246.26 34.78 o -3 7 -7 72.44 50.52 31.75 o -1 7 -7 91.01 137.65 30.25 o 1 7 -7 19.26 35.04 13.78 o 3 7 -7 137.63 157.40 21.01 o 5 7 -7 543.43 571.70 41.92 o 7 7 -7 428.59 399.92 37.93 o 9 7 -7 157.55 153.97 40.75 o -2 8 -7 317.16 289.17 45.66 o 0 8 -7 152.30 231.95 37.98 o 2 8 -7 352.76 342.86 41.09 o 4 8 -7 203.53 230.12 25.60 o 6 8 -7 182.89 241.02 32.92 o 8 8 -7 126.68 154.15 26.52 o 10 8 -7 8.39 -8.82 19.48 o -3 9 -7 243.26 228.15 43.39 o -1 9 -7 9.44 28.67 25.35 o 1 9 -7 147.43 204.52 35.46 o 3 9 -7 300.86 284.17 27.08 o 5 9 -7 293.69 301.32 30.65 o 7 9 -7 148.50 165.15 44.27 o 9 9 -7 61.24 69.63 23.63 o -2 10 -7 83.40 97.80 32.73 o 0 10 -7 192.86 211.00 39.34 o 2 10 -7 42.69 33.28 21.89 o 4 10 -7 218.82 209.14 24.45 o 6 10 -7 239.16 245.45 28.13 o 8 10 -7 97.46 131.75 26.88 o 10 10 -7 146.29 161.70 33.04 o -1 11 -7 203.23 221.24 40.45 o 1 11 -7 232.99 287.98 41.52 o 3 11 -7 182.18 217.61 35.50 o 5 11 -7 125.30 118.94 21.01 o 7 11 -7 93.62 113.10 24.21 o 9 11 -7 81.05 49.75 30.00 o -2 12 -7 46.71 47.02 29.53 o 0 12 -7 224.39 197.86 39.73 o 2 12 -7 278.08 304.96 42.80 o 4 12 -7 26.75 42.71 15.96 o 6 12 -7 155.61 161.84 24.16 o 8 12 -7 202.71 204.48 30.12 o -1 13 -7 269.46 266.94 46.72 o 1 13 -7 527.53 481.91 56.62 o 3 13 -7 19.57 43.57 26.97 o 5 13 -7 30.18 65.72 18.74 o 7 13 -7 438.42 484.59 56.71 o 9 13 -7 142.61 171.93 32.04 o -2 14 -7 247.60 310.25 50.52 o 0 14 -7 357.95 428.66 54.75 o 2 14 -7 317.54 407.62 51.25 o 4 14 -7 295.73 279.74 46.38 o 6 14 -7 134.99 153.64 32.60 o 8 14 -7 2.38 1.46 22.27 o -1 15 -7 17.78 -6.87 23.43 o 1 15 -7 70.16 54.70 25.22 o 3 15 -7 134.85 127.80 34.99 o 5 15 -7 167.46 156.04 37.51 o 7 15 -7 182.18 170.15 28.56 o 9 15 -7 361.07 341.39 42.55 o 0 16 -7 191.11 266.04 46.13 o 2 16 -7 266.84 258.41 45.27 o 4 16 -7 438.74 390.30 53.42 o 6 16 -7 292.32 313.23 34.59 o 8 16 -7 173.13 180.38 33.67 o -1 17 -7 471.72 487.63 66.52 o 1 17 -7 681.80 754.31 77.96 o 3 17 -7 629.62 594.51 67.72 o 5 17 -7 292.73 329.11 50.01 o 7 17 -7 10.98 38.22 21.69 o 0 18 -7 331.85 356.42 54.45 o 2 18 -7 31.12 58.20 34.26 o 4 18 -7 274.60 244.54 44.25 o 6 18 -7 200.06 260.92 47.79 o 1 19 -7 27.80 15.83 30.08 o 3 19 -7 26.07 60.25 31.75 o 5 19 -7 1.58 -0.51 27.22 o 7 19 -7 68.60 95.49 37.76 o 2 20 -7 59.31 39.09 32.51 o 4 20 -7 20.52 22.40 32.51 o 6 20 -7 14.20 36.18 36.14 o 3 21 -7 174.72 159.97 46.55 o 5 21 -7 108.01 97.84 35.12 o -2 0 -6 716.25 694.53 59.82 o 0 0 -6 250.30 240.83 30.94 o 2 0 -6 1229.53 1255.47 82.27 o 4 0 -6 317.64 344.86 39.21 o 6 0 -6 623.30 581.20 56.49 o 8 0 -6 1116.85 1001.45 86.06 o 10 0 -6 215.27 281.02 48.30 o -3 1 -6 379.64 400.92 36.53 o -1 1 -6 223.96 220.63 21.76 o 1 1 -6 477.23 454.77 30.59 o 3 1 -6 2187.09 1952.92 97.07 o 5 1 -6 722.23 706.14 62.62 o 7 1 -6 39.13 23.62 13.43 o 9 1 -6 162.15 144.81 35.65 o 11 1 -6 168.27 165.30 32.15 o -4 2 -6 44.70 67.20 26.03 o -2 2 -6 266.96 261.05 25.13 o 0 2 -6 1270.61 1173.29 86.34 o 2 2 -6 508.25 483.23 32.21 o 4 2 -6 350.42 322.78 41.18 o 6 2 -6 529.61 487.75 36.73 o 8 2 -6 73.50 105.40 21.58 o 10 2 -6 146.46 192.03 38.79 o -3 3 -6 144.95 136.88 28.55 o -1 3 -6 500.08 507.58 35.54 o 1 3 -6 267.74 267.67 24.68 o 3 3 -6 94.50 108.24 15.32 o 5 3 -6 425.17 377.25 30.73 o 7 3 -6 295.82 293.50 30.16 o 9 3 -6 142.40 146.94 23.49 o 11 3 -6 34.31 41.51 24.04 o -4 4 -6 143.61 76.89 27.22 o -2 4 -6 282.13 281.32 38.57 o 0 4 -6 183.23 220.00 20.98 o 2 4 -6 180.36 167.05 18.13 o 4 4 -6 72.13 75.50 14.24 o 6 4 -6 146.46 150.63 20.88 o 8 4 -6 168.60 142.82 25.30 o 10 4 -6 96.04 119.76 26.42 o -5 5 -6 111.26 131.25 35.59 o -3 5 -6 195.47 209.72 34.95 o -1 5 -6 1038.41 886.68 48.65 o 1 5 -6 1003.00 858.02 46.24 o 3 5 -6 938.40 961.48 50.34 o 5 5 -6 1038.61 1060.00 80.52 o 7 5 -6 386.28 447.11 37.07 o 9 5 -6 159.68 186.39 27.92 o 11 5 -6 24.18 5.80 30.53 o -4 6 -6 1.93 -20.23 20.23 o -2 6 -6 72.09 66.10 21.46 o 0 6 -6 547.81 556.29 36.08 o 2 6 -6 776.82 799.07 68.27 o 4 6 -6 885.16 853.33 47.98 o 6 6 -6 1597.70 1604.81 77.38 o 8 6 -6 299.20 255.84 29.65 o 10 6 -6 246.45 224.16 32.20 o -5 7 -6 205.21 194.36 41.30 o -3 7 -6 94.89 93.87 27.78 o -1 7 -6 754.78 601.68 58.93 o 1 7 -6 141.24 144.54 17.36 o 3 7 -6 562.39 546.04 35.70 o 5 7 -6 172.14 216.28 23.83 o 7 7 -6 41.09 43.01 15.52 o 9 7 -6 19.38 -18.13 21.38 o 11 7 -6 58.72 46.24 23.79 o -4 8 -6 6.26 -15.19 23.68 o -2 8 -6 127.20 155.96 32.13 o 0 8 -6 4.94 -15.32 15.32 o 2 8 -6 1083.96 1060.75 118.32 o 4 8 -6 1444.09 1426.30 68.47 o 6 8 -6 115.54 101.94 19.03 o 8 8 -6 216.17 224.54 47.51 o 10 8 -6 132.80 140.91 26.49 o -5 9 -6 60.28 114.35 36.53 o -3 9 -6 33.91 9.64 20.57 o -1 9 -6 370.42 401.99 46.89 o 1 9 -6 3.61 -0.47 9.06 o 3 9 -6 716.20 619.76 53.38 o 5 9 -6 43.08 43.37 15.47 o 7 9 -6 16.95 11.25 13.06 o 9 9 -6 3.15 24.29 20.36 o 11 9 -6 2.22 -24.09 24.09 o -4 10 -6 192.06 200.12 41.73 o -2 10 -6 121.52 116.40 29.66 o 0 10 -6 503.50 459.12 50.44 o 2 10 -6 86.15 129.84 17.60 o 4 10 -6 78.48 86.26 16.13 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39.13 o -1 15 -6 21.72 6.19 23.30 o 1 15 -6 80.37 101.34 29.74 o 3 15 -6 18.97 21.76 22.10 o 5 15 -6 196.22 203.03 24.79 o 7 15 -6 284.43 305.94 32.90 o 9 15 -6 33.48 56.32 22.71 o -2 16 -6 348.01 354.46 50.86 o 0 16 -6 350.50 359.41 48.22 o 2 16 -6 239.66 192.95 35.20 o 4 16 -6 185.64 188.64 35.67 o 6 16 -6 80.69 112.93 21.58 o 8 16 -6 26.25 -5.25 19.48 o -3 17 -6 355.69 373.36 53.29 o -1 17 -6 80.38 104.71 31.58 o 1 17 -6 88.13 81.29 28.72 o 3 17 -6 341.64 316.14 45.02 o 5 17 -6 478.96 464.65 37.02 o 7 17 -6 544.38 520.31 61.91 o 9 17 -6 361.82 343.28 55.39 o -2 18 -6 70.54 75.06 30.17 o 0 18 -6 13.06 48.26 26.54 o 2 18 -6 336.72 291.65 44.38 o 4 18 -6 427.06 501.96 55.47 o 6 18 -6 151.70 159.94 30.98 o 8 18 -6 50.36 60.30 24.23 o -1 19 -6 82.22 85.89 33.11 o 1 19 -6 211.90 196.79 38.87 o 5 19 -6 66.42 73.86 27.95 o 7 19 -6 289.57 334.53 36.75 o -2 20 -6 412.36 474.91 62.94 o 0 20 -6 491.56 526.80 63.19 o 2 20 -6 186.81 166.33 36.14 o 4 20 -6 180.79 182.03 36.40 o 6 20 -6 286.87 267.54 46.34 o 8 20 -6 168.89 137.78 28.32 o -1 21 -6 560.12 534.91 65.92 o 1 21 -6 453.85 448.12 57.86 o 3 21 -6 290.12 259.60 45.02 o 5 21 -6 268.06 319.47 48.90 o 7 21 -6 280.73 294.80 51.29 o 0 22 -6 119.14 170.08 41.47 o 2 22 -6 301.05 289.94 46.30 o 4 22 -6 248.57 293.10 46.81 o 6 22 -6 180.08 164.83 42.93 o 1 23 -6 157.98 155.27 38.70 o 3 23 -6 10.65 24.79 27.44 o 5 23 -6 123.82 113.50 38.19 o 2 24 -6 274.42 349.85 54.66 o 4 24 -6 246.14 275.01 48.52 o 6 24 -6 11.86 -6.66 34.52 o 3 25 -6 225.45 342.30 54.62 o -5 1 -5 144.99 179.04 32.51 o -3 1 -5 703.42 715.51 40.16 o -1 1 -5 399.22 370.93 25.70 o 1 1 -5 128.56 169.83 16.76 o 3 1 -5 97.79 79.26 11.90 o 5 1 -5 615.77 625.37 37.81 o 7 1 -5 64.24 70.59 15.27 o 9 1 -5 41.06 30.32 24.62 o 11 1 -5 20.92 43.44 22.98 o -4 2 -5 159.98 157.32 28.40 o -2 2 -5 13.76 21.81 15.30 o 0 2 -5 77.89 67.14 18.09 o 2 2 -5 32.84 30.67 9.32 o 4 2 -5 568.22 511.63 33.06 o 6 2 -5 242.65 231.31 23.37 o 8 2 -5 9.02 27.70 22.72 o 10 2 -5 90.15 86.19 22.83 o 12 2 -5 46.70 39.23 29.22 o -5 3 -5 483.32 451.53 48.98 o -3 3 -5 252.56 228.86 22.04 o -1 3 -5 393.14 387.74 26.83 o 1 3 -5 1232.30 1191.59 54.31 o 3 3 -5 1003.98 940.64 47.85 o 5 3 -5 63.31 81.31 13.91 o 7 3 -5 25.78 7.24 11.01 o 9 3 -5 0.69 4.23 15.35 o 11 3 -5 50.45 51.58 24.19 o -6 4 -5 139.90 126.47 31.36 o -4 4 -5 489.08 487.67 49.50 o -2 4 -5 253.30 240.50 21.61 o 0 4 -5 11.74 9.59 9.13 o 2 4 -5 37.81 22.06 9.58 o 4 4 -5 388.40 391.86 27.85 o 6 4 -5 426.53 433.13 32.69 o 8 4 -5 340.76 332.23 31.14 o 10 4 -5 373.90 381.01 42.48 o 12 4 -5 17.97 33.23 27.10 o -5 5 -5 18.76 18.43 20.87 o -3 5 -5 264.83 233.23 33.96 o -1 5 -5 228.60 235.46 20.53 o 1 5 -5 1751.83 1704.17 69.87 o 3 5 -5 1727.32 1649.06 70.65 o 5 5 -5 79.11 85.91 16.43 o 7 5 -5 388.08 385.16 67.27 o 9 5 -5 101.88 113.17 20.92 o 11 5 -5 60.81 84.84 24.53 o -6 6 -5 20.46 32.43 24.15 o -4 6 -5 227.67 158.35 29.70 o -2 6 -5 457.57 437.83 29.47 o 0 6 -5 567.25 541.44 32.75 o 2 6 -5 1340.68 1327.99 59.02 o 4 6 -5 56.07 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