#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/74/2237467.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_2237467_Fobs loop_ _publ_author_name 'Lahtinen, Manu' 'N\"attinen, Kalle' 'Nummelin, Sami' _publ_section_title ; Methyl 3',4',5'-trimethoxybiphenyl-4-carboxylate ; _journal_coeditor_code FJ2614 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o383 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.834 _cell_angle_beta 92.448 _cell_angle_gamma 115.822 _cell_length_a 7.9103 _cell_length_b 8.6054 _cell_length_c 11.8779 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8204 _[local]_cod_data_source_file fj2614Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CF solution in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 68.77 _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' 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 1 0 0 522.60 515.22 7.80 o 2 0 0 426.83 419.09 5.42 o 3 0 0 306.42 287.67 9.40 o 4 0 0 9.97 8.03 1.15 o 5 0 0 96.94 79.56 4.05 o 6 0 0 84.68 72.45 1.70 o 7 0 0 40.71 38.42 1.53 o 8 0 0 8.28 8.06 0.91 o -9 1 0 5.01 5.15 0.56 o -8 1 0 13.42 14.89 0.91 o -7 1 0 75.07 73.15 1.78 o -6 1 0 302.08 290.37 3.48 o -5 1 0 166.99 163.42 6.49 o -4 1 0 1.53 3.92 0.39 o -3 1 0 784.45 768.34 8.19 o -2 1 0 630.12 569.88 7.57 o -1 1 0 2064.43 1995.76 24.71 o 0 1 0 0.24 1.02 0.52 o 1 1 0 1170.97 1123.07 11.03 o 2 1 0 477.73 434.56 6.54 o 3 1 0 1266.33 1343.84 14.95 o 4 1 0 14.63 10.04 1.62 o 5 1 0 12.82 12.71 0.51 o 6 1 0 104.23 106.55 1.82 o 7 1 0 16.80 14.12 1.02 o 8 1 0 43.63 64.11 2.13 o -9 2 0 3.95 4.52 0.63 o -8 2 0 41.83 40.78 1.58 o -7 2 0 1540.32 1534.34 15.97 o -6 2 0 32.24 34.17 1.04 o -5 2 0 0.46 1.19 0.68 o -4 2 0 117.30 127.06 2.68 o -3 2 0 1059.10 1068.82 11.10 o -2 2 0 155.33 146.22 5.84 o -1 2 0 3117.75 3011.46 27.09 o 0 2 0 319.88 284.92 4.40 o 1 2 0 80.32 63.41 4.81 o 2 2 0 452.36 482.13 10.96 o 3 2 0 770.51 807.69 17.02 o 4 2 0 1.41 1.03 0.77 o 5 2 0 0.52 0.40 0.18 o 6 2 0 0.05 0.27 0.21 o 7 2 0 4.83 3.63 0.33 o -9 3 0 42.10 47.25 2.07 o -8 3 0 37.16 38.66 1.55 o -7 3 0 270.24 269.90 3.54 o -6 3 0 12.09 13.10 0.65 o -5 3 0 65.38 72.75 4.46 o -4 3 0 72.30 87.09 2.09 o -3 3 0 73.22 71.97 1.79 o -2 3 0 6.62 4.69 0.43 o -1 3 0 545.55 519.81 8.52 o 0 3 0 736.52 689.72 13.42 o 1 3 0 16.63 17.34 1.93 o 2 3 0 77.34 69.32 4.25 o 3 3 0 15.02 15.62 2.25 o 4 3 0 61.48 60.17 1.27 o 5 3 0 271.15 224.60 3.31 o 6 3 0 27.52 27.40 1.34 o -9 4 0 53.04 64.53 1.71 o -8 4 0 482.15 523.23 7.12 o -7 4 0 347.09 351.03 7.06 o -6 4 0 13.18 10.54 0.72 o -5 4 0 1.06 2.06 0.90 o -4 4 0 14.93 9.63 0.73 o -3 4 0 301.16 294.41 4.66 o -2 4 0 1.18 0.83 0.41 o -1 4 0 730.55 734.78 11.18 o 0 4 0 62.55 69.43 4.20 o 1 4 0 25.10 32.64 3.14 o 2 4 0 204.19 218.36 8.93 o 3 4 0 118.09 123.55 2.12 o 4 4 0 104.15 96.94 2.49 o 5 4 0 4.23 3.58 0.45 o 6 4 0 36.71 36.78 1.78 o -9 5 0 3.85 5.44 0.48 o -8 5 0 2.44 3.59 0.93 o -7 5 0 43.79 41.09 2.51 o -6 5 0 270.06 285.50 14.16 o -5 5 0 71.51 76.38 4.62 o -4 5 0 42.98 36.99 1.95 o -3 5 0 288.08 288.08 6.54 o -2 5 0 91.86 106.46 3.28 o -1 5 0 119.16 138.41 3.26 o 0 5 0 468.32 459.75 13.85 o 1 5 0 189.59 200.92 9.21 o 2 5 0 314.01 318.19 4.67 o 3 5 0 372.57 349.90 4.52 o 4 5 0 204.50 177.84 5.22 o 5 5 0 1.91 0.87 0.39 o -9 6 0 2.04 1.61 0.27 o -8 6 0 187.96 190.21 6.07 o -7 6 0 0.27 0.17 0.20 o -6 6 0 0.14 0.15 0.42 o -5 6 0 385.06 381.50 8.85 o -4 6 0 4.57 4.44 0.85 o -3 6 0 0.56 0.29 0.30 o -2 6 0 116.14 116.00 3.68 o -1 6 0 0.01 0.15 0.49 o 0 6 0 164.02 167.92 8.43 o 1 6 0 23.22 20.16 1.18 o 2 6 0 88.75 89.55 1.98 o 3 6 0 25.91 23.59 1.13 o 4 6 0 10.72 11.97 1.06 o -9 7 0 0.95 1.60 0.37 o -8 7 0 11.57 15.33 1.29 o -7 7 0 22.75 20.86 1.66 o -6 7 0 69.65 72.71 3.50 o -5 7 0 299.36 304.97 8.02 o -4 7 0 212.29 220.89 6.52 o -3 7 0 244.16 270.20 8.17 o -2 7 0 79.91 86.42 2.70 o -1 7 0 12.55 11.53 1.08 o 0 7 0 47.48 44.85 2.46 o 1 7 0 199.12 197.75 3.00 o 2 7 0 82.41 81.16 2.07 o 3 7 0 15.23 16.87 1.55 o -8 8 0 10.34 9.96 0.61 o -7 8 0 0.01 0.00 0.32 o -6 8 0 0.00 0.65 0.46 o -5 8 0 26.89 27.39 2.13 o -4 8 0 2.08 1.89 0.63 o -3 8 0 6.66 6.50 0.64 o -2 8 0 1.62 2.98 0.54 o -1 8 0 137.96 134.93 4.27 o 0 8 0 506.53 509.75 6.92 o 1 8 0 9.08 8.04 0.91 o 2 8 0 17.81 19.30 1.12 o -8 9 0 0.00 0.23 0.20 o -7 9 0 24.54 28.94 1.63 o -6 9 0 180.12 191.91 5.19 o -5 9 0 63.96 60.27 2.83 o -4 9 0 7.09 7.01 0.96 o -3 9 0 7.99 5.93 0.84 o -2 9 0 5.38 5.04 0.74 o -1 9 0 3.48 4.14 0.66 o 0 9 0 57.49 59.84 2.24 o -6 10 0 2.83 2.70 0.46 o -5 10 0 2.98 3.02 0.50 o -4 10 0 14.44 14.92 0.99 o -3 10 0 38.28 32.60 1.28 o -2 10 0 25.17 21.96 1.09 o 2 -10 1 190.84 177.67 3.71 o 3 -10 1 34.73 30.52 1.27 o 4 -10 1 0.37 0.39 0.26 o 5 -10 1 16.26 16.25 1.13 o 6 -10 1 6.09 6.73 0.70 o 0 -9 1 5.31 4.82 0.66 o 1 -9 1 4.79 4.95 0.72 o 3 -9 1 11.26 9.61 1.06 o 4 -9 1 6.41 5.57 0.89 o 5 -9 1 5.73 5.96 0.93 o 6 -9 1 5.05 5.28 0.84 o 7 -9 1 9.87 9.14 0.91 o 8 -9 1 0.17 0.29 0.12 o -2 -8 1 17.69 15.69 1.02 o -1 -8 1 0.67 0.48 0.36 o 0 -8 1 226.58 223.29 5.74 o 1 -8 1 62.01 59.12 2.73 o 2 -8 1 1.99 1.51 0.36 o 3 -8 1 49.98 50.68 1.78 o 4 -8 1 264.86 270.53 7.27 o 5 -8 1 99.98 105.13 4.30 o 6 -8 1 63.29 61.78 3.11 o 7 -8 1 22.17 18.68 1.48 o 8 -8 1 81.70 83.30 1.79 o -3 -7 1 31.42 31.83 1.57 o -2 -7 1 12.05 10.04 0.59 o -1 -7 1 108.65 111.97 2.60 o 0 -7 1 1.16 2.39 0.62 o 1 -7 1 23.89 22.84 2.32 o 2 -7 1 1.07 1.70 0.35 o 3 -7 1 7.52 7.75 0.57 o 4 -7 1 3.44 3.18 0.53 o 5 -7 1 5.38 4.38 0.97 o 6 -7 1 124.85 126.98 4.71 o 7 -7 1 1.94 3.00 0.65 o 8 -7 1 8.40 7.46 0.56 o 9 -7 1 0.01 0.46 0.24 o -4 -6 1 23.45 23.15 1.48 o -3 -6 1 9.76 7.89 0.52 o -2 -6 1 21.77 22.72 1.21 o -1 -6 1 268.07 265.64 5.25 o 0 -6 1 74.37 69.94 3.33 o 1 -6 1 102.66 104.17 6.59 o 2 -6 1 128.74 142.75 4.36 o 3 -6 1 189.68 180.21 5.02 o 4 -6 1 44.88 44.43 2.64 o 5 -6 1 137.12 136.95 4.87 o 6 -6 1 332.47 337.53 5.30 o 7 -6 1 1.83 2.05 0.38 o 8 -6 1 37.89 38.30 2.18 o 9 -6 1 0.01 0.11 0.16 o -5 -5 1 3.36 2.62 0.58 o -4 -5 1 17.25 15.56 1.47 o -3 -5 1 31.29 29.67 1.08 o -2 -5 1 251.88 266.56 4.24 o -1 -5 1 0.04 0.98 0.86 o 0 -5 1 1.54 1.67 1.00 o 1 -5 1 117.12 105.87 2.94 o 2 -5 1 129.12 126.10 3.73 o 3 -5 1 69.13 61.38 3.12 o 4 -5 1 20.34 15.10 1.84 o 5 -5 1 559.83 604.24 14.72 o 6 -5 1 1.64 1.48 0.41 o 7 -5 1 9.67 13.86 0.95 o 8 -5 1 205.74 218.07 3.97 o 9 -5 1 89.16 95.68 2.03 o -6 -4 1 43.96 49.89 2.11 o -5 -4 1 60.29 48.34 2.58 o -4 -4 1 113.16 117.10 4.41 o -3 -4 1 96.80 93.68 1.88 o -2 -4 1 79.98 74.48 5.18 o -1 -4 1 980.21 1115.42 22.79 o 0 -4 1 82.26 87.43 4.73 o 1 -4 1 505.15 487.78 8.32 o 2 -4 1 16.81 13.25 1.19 o 3 -4 1 18.78 19.34 0.98 o 4 -4 1 212.01 213.57 7.18 o 5 -4 1 11.77 8.88 1.64 o 6 -4 1 10.95 9.52 0.70 o 7 -4 1 202.53 203.16 3.98 o 8 -4 1 15.48 17.61 1.05 o 9 -4 1 30.19 30.64 1.13 o -6 -3 1 5.10 5.46 0.85 o -5 -3 1 63.03 57.24 1.81 o -4 -3 1 0.48 0.73 0.22 o -3 -3 1 335.51 346.06 11.26 o -2 -3 1 755.09 830.05 17.74 o -1 -3 1 111.95 93.46 4.59 o 0 -3 1 3.97 3.84 0.43 o 1 -3 1 3871.85 3549.18 45.24 o 3 -3 1 589.09 591.33 7.23 o 4 -3 1 70.76 87.39 4.37 o 5 -3 1 193.64 179.03 7.30 o 6 -3 1 56.00 53.30 1.40 o 7 -3 1 839.92 860.00 8.42 o 8 -3 1 762.42 813.51 9.78 o 9 -3 1 1.32 1.66 0.44 o -7 -2 1 12.23 11.52 0.71 o -6 -2 1 37.97 44.94 1.14 o -5 -2 1 1.15 1.83 0.28 o -4 -2 1 0.44 -0.26 0.49 o -3 -2 1 1.18 0.48 0.50 o -2 -2 1 72.85 84.01 4.09 o -1 -2 1 464.00 437.16 9.43 o 0 -2 1 2553.60 2417.62 30.66 o 1 -2 1 599.31 581.15 8.97 o 2 -2 1 52.75 52.01 1.12 o 3 -2 1 210.71 203.63 2.87 o 4 -2 1 22.27 21.67 2.15 o 5 -2 1 119.35 120.22 5.82 o 6 -2 1 0.53 0.68 0.22 o 7 -2 1 34.80 34.30 1.40 o 8 -2 1 3.70 3.72 0.41 o 9 -2 1 30.10 35.11 1.54 o -8 -1 1 0.07 0.14 0.29 o -7 -1 1 1.67 1.33 0.21 o -6 -1 1 61.23 52.68 1.26 o -5 -1 1 229.12 238.25 2.78 o -4 -1 1 82.86 74.81 4.42 o -3 -1 1 482.68 493.17 18.34 o -2 -1 1 253.74 211.15 3.58 o -1 -1 1 139.90 126.32 3.58 o 0 -1 1 0.24 0.26 0.08 o 1 -1 1 26.23 24.51 0.56 o 2 -1 1 342.75 324.16 4.29 o 3 -1 1 242.05 233.96 4.90 o 4 -1 1 107.04 112.28 4.87 o 5 -1 1 139.80 131.74 5.94 o 6 -1 1 355.07 344.04 3.93 o 7 -1 1 5.21 4.26 0.45 o 8 -1 1 1.67 1.09 0.31 o -8 0 1 147.66 160.04 4.22 o -7 0 1 1.05 1.50 0.31 o -6 0 1 2.53 2.70 0.31 o -5 0 1 5.20 2.61 0.46 o -4 0 1 100.39 93.03 3.88 o -3 0 1 916.86 883.59 20.88 o -2 0 1 1750.61 1668.10 16.48 o -1 0 1 397.63 390.78 5.87 o 0 0 1 68.53 64.34 0.71 o 1 0 1 1185.86 1120.90 15.12 o 2 0 1 48.57 35.49 2.22 o 3 0 1 744.41 778.70 9.84 o 4 0 1 30.73 44.03 2.86 o 5 0 1 20.13 15.52 1.88 o 6 0 1 20.28 17.71 0.83 o 7 0 1 24.26 26.66 1.26 o 8 0 1 66.49 70.40 4.74 o -9 1 1 0.02 -0.04 0.22 o -8 1 1 27.88 27.99 1.78 o -7 1 1 495.98 499.28 5.63 o -6 1 1 2412.06 2414.38 16.54 o -5 1 1 12.89 13.24 1.59 o -4 1 1 570.58 513.64 8.70 o -3 1 1 106.09 110.43 2.73 o -2 1 1 125.06 111.92 2.15 o -1 1 1 3002.37 2986.44 36.99 o 0 1 1 661.55 606.17 13.30 o 1 1 1 617.59 582.37 6.58 o 2 1 1 21.11 23.98 1.41 o 3 1 1 856.46 906.35 12.37 o 4 1 1 283.87 294.61 9.10 o 5 1 1 34.96 33.39 0.93 o 6 1 1 0.75 0.50 0.22 o 7 1 1 7.90 8.15 0.67 o 8 1 1 6.06 5.27 0.57 o -9 2 1 13.39 12.95 1.00 o -8 2 1 52.54 58.89 2.77 o -7 2 1 123.98 130.32 2.43 o -6 2 1 145.32 144.53 2.26 o -5 2 1 133.96 135.23 4.61 o -4 2 1 1.47 3.33 0.41 o -3 2 1 861.26 875.96 13.31 o -2 2 1 191.04 160.50 2.54 o -1 2 1 480.13 417.39 6.57 o 0 2 1 2485.09 2219.53 24.06 o 1 2 1 30.32 31.60 1.14 o 2 2 1 3850.78 4056.07 38.10 o 3 2 1 16.51 19.96 2.18 o 4 2 1 410.17 390.31 11.46 o 5 2 1 36.34 35.85 1.02 o 6 2 1 117.22 99.63 2.02 o 7 2 1 23.51 20.88 1.26 o -9 3 1 138.61 171.26 4.31 o -8 3 1 0.31 0.09 0.24 o -7 3 1 16.72 17.27 1.05 o -6 3 1 305.40 309.01 3.61 o -5 3 1 22.24 22.31 1.17 o -4 3 1 1161.86 1247.09 13.68 o -3 3 1 78.54 71.83 2.36 o -2 3 1 133.08 119.58 3.05 o -1 3 1 8.70 7.12 0.76 o 0 3 1 460.83 451.87 9.88 o 1 3 1 4.28 4.86 1.07 o 2 3 1 19.76 16.82 2.06 o 3 3 1 220.62 237.12 8.83 o 4 3 1 23.73 22.75 0.89 o 5 3 1 1.66 1.37 0.31 o 6 3 1 33.35 26.86 1.15 o -9 4 1 0.16 0.33 0.33 o -8 4 1 11.08 13.43 0.90 o -7 4 1 210.41 214.72 4.01 o -6 4 1 19.62 23.48 1.11 o -5 4 1 835.92 899.16 18.86 o -4 4 1 383.47 380.50 5.92 o -3 4 1 30.32 28.27 1.58 o -2 4 1 116.41 105.53 3.33 o -1 4 1 713.60 762.87 13.68 o 0 4 1 220.29 224.64 7.67 o 1 4 1 253.71 273.55 9.28 o 2 4 1 115.22 110.71 6.11 o 3 4 1 75.28 72.80 1.60 o 4 4 1 102.88 98.64 4.57 o 5 4 1 19.46 16.63 0.94 o -9 5 1 0.13 0.13 0.27 o -8 5 1 2.52 3.88 0.48 o -7 5 1 3.20 2.60 0.44 o -6 5 1 0.13 2.25 0.61 o -4 5 1 46.64 37.62 2.10 o -3 5 1 125.01 111.93 3.83 o -2 5 1 148.12 143.57 2.88 o -1 5 1 39.45 39.47 3.48 o 0 5 1 118.55 120.86 6.46 o 1 5 1 16.09 15.34 1.12 o 2 5 1 78.84 78.29 1.49 o 3 5 1 4.63 4.26 0.43 o 4 5 1 0.44 0.17 0.22 o 5 5 1 18.41 17.41 1.27 o -9 6 1 0.93 2.00 0.47 o -8 6 1 156.67 149.76 4.50 o -7 6 1 97.68 90.12 2.49 o -6 6 1 0.14 0.00 0.41 o -5 6 1 230.20 244.00 6.68 o -4 6 1 67.97 64.24 2.18 o -3 6 1 533.64 500.78 9.16 o -2 6 1 141.65 155.31 7.78 o -1 6 1 33.94 32.15 1.63 o 0 6 1 7.28 5.90 1.04 o 1 6 1 477.78 484.92 4.49 o 2 6 1 5.49 4.95 0.45 o 3 6 1 10.81 9.68 0.56 o -9 7 1 17.44 18.88 1.10 o -8 7 1 3.71 2.55 0.59 o -7 7 1 4.83 5.40 0.88 o -6 7 1 0.79 0.64 0.45 o -5 7 1 24.87 27.33 2.16 o -4 7 1 27.29 29.07 2.16 o -3 7 1 0.26 0.37 0.22 o -2 7 1 70.57 65.21 1.89 o -1 7 1 12.35 13.93 1.18 o 0 7 1 0.45 0.28 0.25 o 1 7 1 65.16 64.23 1.89 o 2 7 1 1.84 1.75 0.34 o 3 7 1 0.30 0.71 0.24 o -8 8 1 11.54 11.12 0.95 o -7 8 1 19.03 20.53 1.60 o -6 8 1 228.79 240.90 6.61 o -5 8 1 31.49 33.86 2.35 o -4 8 1 2.30 1.86 0.64 o -3 8 1 43.29 47.72 1.69 o -2 8 1 12.50 10.73 1.12 o -1 8 1 162.94 155.68 4.64 o 0 8 1 490.38 492.10 9.50 o 1 8 1 21.24 19.83 1.39 o 2 8 1 47.32 44.73 1.70 o -8 9 1 0.40 0.24 0.19 o -7 9 1 92.40 100.86 3.20 o -6 9 1 78.98 81.82 3.17 o -5 9 1 23.36 22.98 1.69 o -4 9 1 0.50 0.25 0.31 o -3 9 1 31.19 23.32 1.01 o -2 9 1 168.92 159.21 4.17 o -1 9 1 282.07 280.70 5.96 o 0 9 1 238.27 249.24 5.18 o -6 10 1 42.82 42.43 1.65 o -5 10 1 9.77 8.51 0.77 o -4 10 1 7.36 5.05 0.55 o -3 10 1 0.13 -0.03 0.16 o -2 10 1 45.17 40.95 1.09 o 2 -10 2 126.93 127.37 2.99 o 3 -10 2 8.33 6.31 0.42 o 4 -10 2 0.07 -0.22 0.22 o 5 -10 2 21.62 19.97 1.26 o 6 -10 2 1.03 0.72 0.28 o 0 -9 2 20.29 20.80 1.30 o 1 -9 2 10.97 9.36 0.95 o 2 -9 2 37.70 36.24 1.29 o 3 -9 2 24.32 22.70 1.05 o 4 -9 2 85.91 85.21 3.46 o 5 -9 2 118.33 116.99 4.08 o 6 -9 2 101.02 107.53 3.69 o 7 -9 2 19.32 19.80 1.28 o -2 -8 2 10.44 8.61 0.74 o -1 -8 2 37.08 39.45 1.43 o 0 -8 2 14.11 17.52 1.48 o 1 -8 2 41.66 39.98 2.25 o 2 -8 2 2.93 2.77 0.45 o 3 -8 2 24.02 25.22 1.37 o 4 -8 2 67.47 63.22 3.29 o 5 -8 2 41.42 44.11 2.73 o 6 -8 2 389.95 395.01 8.86 o 7 -8 2 0.02 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