#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:58:21 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180933 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/13/2201335.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_2201335_Fobs loop_ _publ_author_name 'Choudhury, A. R' 'Guru Row, T. N.' _publ_section_title ; (3-Methoxyphenyl)acetic acid ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o889 _journal_page_last o890 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 90.73 _cell_angle_gamma 90.00 _cell_length_a 16.2663 _cell_length_b 5.1024 _cell_length_c 10.0952 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file cf6192Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' arc3a1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.49 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 424.57 282.44 18.88 o 2 0 0 123.51 114.33 2.75 o 3 0 0 1659.74 1631.47 21.95 o 4 0 0 438.29 429.50 6.24 o 5 0 0 269.94 246.34 2.78 o 6 0 0 1211.85 1294.63 27.04 o 7 0 0 146.00 152.77 2.54 o 8 0 0 4.19 4.74 0.61 o 9 0 0 465.07 521.15 5.53 o 10 0 0 538.71 558.74 6.05 o 11 0 0 215.14 208.09 3.78 o 12 0 0 182.70 191.89 3.80 o 13 0 0 142.89 150.60 3.53 o 14 0 0 798.79 833.79 9.01 o 15 0 0 138.51 138.32 3.71 o 16 0 0 105.32 103.88 3.38 o 17 0 0 0.65 0.85 0.89 o 18 0 0 11.54 13.13 1.53 o 19 0 0 0.05 -0.42 0.97 o 20 0 0 2.58 3.05 1.27 o 1 1 0 494.26 477.75 5.46 o 2 1 0 481.85 474.69 2.52 o 3 1 0 1652.21 1674.65 8.70 o 4 1 0 560.40 596.07 8.55 o 5 1 0 463.56 514.40 4.04 o 6 1 0 82.67 90.51 0.98 o 7 1 0 39.61 43.26 0.68 o 8 1 0 293.10 286.18 6.16 o 9 1 0 19.83 18.34 0.46 o 10 1 0 165.50 154.99 6.67 o 11 1 0 8.52 7.03 0.62 o 12 1 0 0.01 -0.41 0.41 o 13 1 0 4.61 4.59 0.64 o 14 1 0 14.25 15.34 0.95 o 15 1 0 15.10 15.97 1.01 o 16 1 0 23.75 21.99 1.17 o 17 1 0 55.83 57.98 1.89 o 18 1 0 2.68 2.24 0.73 o 19 1 0 10.39 11.95 1.10 o 20 1 0 2.87 3.28 1.03 o 0 2 0 661.58 647.71 7.80 o 1 2 0 199.95 190.66 2.11 o 2 2 0 32.49 30.31 0.64 o 3 2 0 460.77 455.75 3.14 o 4 2 0 619.63 685.44 5.74 o 5 2 0 13.30 15.19 0.45 o 6 2 0 188.51 187.72 2.24 o 7 2 0 1013.83 1128.31 19.22 o 8 2 0 311.04 317.99 6.68 o 9 2 0 21.58 22.51 0.63 o 10 2 0 0.33 0.43 0.30 o 11 2 0 20.37 20.05 0.91 o 12 2 0 21.59 18.23 0.91 o 13 2 0 5.87 4.53 0.59 o 14 2 0 23.67 21.45 1.06 o 15 2 0 29.02 28.50 1.53 o 16 2 0 37.24 37.89 1.80 o 17 2 0 5.31 7.15 1.03 o 18 2 0 7.46 9.14 1.50 o 19 2 0 2.67 2.28 1.19 o 1 3 0 0.00 -0.06 0.23 o 2 3 0 344.58 376.37 4.79 o 3 3 0 136.53 147.12 1.79 o 4 3 0 0.40 -0.05 0.25 o 5 3 0 1.04 0.64 0.25 o 6 3 0 6.06 4.14 0.38 o 7 3 0 18.32 13.47 0.65 o 8 3 0 17.05 17.60 0.75 o 9 3 0 2.47 3.29 0.37 o 10 3 0 14.13 12.14 0.93 o 11 3 0 8.47 7.43 0.83 o 12 3 0 0.57 0.42 0.56 o 13 3 0 4.51 5.81 0.83 o 14 3 0 10.38 9.44 1.32 o 15 3 0 0.46 1.15 0.97 o 16 3 0 3.34 2.84 1.23 o 17 3 0 4.91 5.38 1.36 o 0 4 0 77.46 71.84 6.38 o 1 4 0 20.02 22.07 0.99 o 2 4 0 60.27 61.58 1.57 o 3 4 0 41.77 45.04 1.38 o 4 4 0 51.56 49.20 1.44 o 5 4 0 2.36 2.58 0.50 o 6 4 0 15.99 16.84 0.92 o 7 4 0 138.12 147.35 2.52 o 8 4 0 39.52 39.69 1.34 o 9 4 0 18.44 16.08 0.93 o 10 4 0 0.02 -0.22 0.48 o 11 4 0 0.64 -0.60 0.78 o 12 4 0 14.24 12.96 1.46 o 13 4 0 12.74 14.85 1.60 o 14 4 0 0.43 0.05 1.05 o 15 4 0 0.18 1.65 1.24 o 1 5 0 11.29 14.08 0.96 o 2 5 0 54.25 58.74 1.78 o 3 5 0 30.39 32.87 1.37 o 4 5 0 29.59 29.57 1.18 o 5 5 0 33.44 32.92 1.41 o 6 5 0 0.22 0.08 0.49 o 7 5 0 0.04 0.30 0.44 o 8 5 0 3.64 3.13 0.73 o 9 5 0 21.16 20.48 1.76 o 10 5 0 46.98 49.08 2.60 o 11 5 0 10.13 11.23 2.42 o 12 5 0 0.20 0.20 1.83 o 0 6 0 0.90 -0.79 0.99 o 1 6 0 1.93 2.73 0.96 o 2 6 0 1.44 1.63 0.78 o 3 6 0 15.02 14.79 1.31 o 4 6 0 1.26 1.84 0.78 o 5 6 0 7.01 5.53 1.01 o 6 6 0 0.93 2.22 0.87 o -20 1 1 0.01 0.20 1.19 o -19 1 1 6.89 7.43 1.12 o -18 1 1 11.42 13.71 1.11 o -17 1 1 1.99 1.65 0.64 o -16 1 1 3.21 4.13 0.68 o -15 1 1 98.62 93.07 2.15 o -14 1 1 28.20 27.35 1.20 o -13 1 1 16.33 15.44 0.93 o -12 1 1 365.37 359.98 11.21 o -11 1 1 0.19 0.82 0.42 o -10 1 1 38.12 39.52 1.34 o -9 1 1 329.12 346.18 4.48 o -8 1 1 685.39 780.15 11.54 o -7 1 1 28.02 23.77 0.52 o -6 1 1 151.79 143.11 2.48 o -5 1 1 202.56 227.51 2.99 o -4 1 1 735.96 783.49 6.00 o -3 1 1 322.21 315.19 2.91 o -2 1 1 67.25 72.00 0.67 o -1 1 1 5203.56 5023.46 72.71 o 0 1 1 1042.25 1047.68 14.64 o 1 1 1 4654.36 4614.32 49.73 o 2 1 1 1626.45 1699.10 17.24 o 3 1 1 5.37 6.14 0.26 o 4 1 1 643.62 624.78 15.58 o 5 1 1 852.44 860.30 37.22 o 6 1 1 2554.40 2844.27 32.50 o 7 1 1 0.04 0.35 0.20 o 8 1 1 111.47 125.07 2.09 o 9 1 1 244.12 246.33 2.75 o 10 1 1 16.48 14.41 0.75 o 11 1 1 102.93 113.90 2.03 o 12 1 1 22.58 21.58 0.98 o 13 1 1 12.64 13.21 0.86 o 14 1 1 70.65 66.69 1.81 o 15 1 1 197.85 210.37 3.28 o 16 1 1 17.83 20.02 1.14 o 17 1 1 4.45 4.00 0.74 o 18 1 1 5.34 4.83 0.78 o 19 1 1 0.66 1.45 0.67 o -19 2 1 0.08 -0.45 1.04 o -18 2 1 0.04 -0.30 1.10 o -17 2 1 0.81 1.87 1.15 o -16 2 1 0.06 0.35 0.95 o -15 2 1 0.53 0.74 0.85 o -14 2 1 58.63 61.09 3.14 o -13 2 1 10.40 10.52 0.76 o -12 2 1 0.01 -0.14 0.38 o -11 2 1 17.95 18.98 0.87 o -10 2 1 33.19 37.48 1.13 o -9 2 1 14.20 13.97 0.58 o -8 2 1 123.76 105.19 14.01 o -7 2 1 2.79 3.28 0.29 o -6 2 1 242.79 244.14 8.31 o -5 2 1 1.31 0.56 0.21 o -4 2 1 194.21 220.79 3.13 o -3 2 1 2.75 3.09 0.26 o -2 2 1 9.02 7.36 0.36 o -1 2 1 386.80 388.52 6.21 o 0 2 1 25.46 23.34 0.42 o 1 2 1 52.22 50.06 0.66 o 2 2 1 211.54 240.19 3.01 o 3 2 1 114.04 112.75 14.91 o 4 2 1 14.40 14.48 0.43 o 5 2 1 19.36 19.07 0.52 o 6 2 1 182.73 211.20 1.93 o 7 2 1 2.93 1.64 0.27 o 8 2 1 97.72 105.23 1.63 o 9 2 1 107.41 118.87 1.69 o 10 2 1 6.91 7.30 0.62 o 11 2 1 20.02 19.80 1.12 o 12 2 1 4.98 3.08 0.53 o 13 2 1 48.42 42.25 1.41 o 14 2 1 1.18 1.05 0.51 o 15 2 1 21.16 19.15 1.33 o 16 2 1 0.60 0.85 0.70 o 17 2 1 4.25 4.15 0.94 o 18 2 1 0.13 -0.33 0.65 o 19 2 1 4.84 4.98 1.03 o -17 3 1 6.42 6.87 1.43 o -16 3 1 22.12 19.48 1.91 o -15 3 1 6.79 5.37 1.28 o -14 3 1 0.07 0.09 0.89 o -13 3 1 5.15 5.34 1.05 o -12 3 1 9.40 8.77 1.18 o -11 3 1 0.15 0.59 0.75 o -10 3 1 143.70 125.12 9.85 o -9 3 1 68.37 65.69 2.11 o -8 3 1 38.04 27.48 2.51 o -7 3 1 16.27 14.60 1.24 o -6 3 1 9.03 11.26 0.58 o -5 3 1 2.96 3.78 0.38 o -4 3 1 115.71 116.82 2.23 o -3 3 1 363.82 383.23 10.03 o -2 3 1 2.97 1.40 0.26 o -1 3 1 74.76 87.28 1.27 o 0 3 1 146.78 145.57 1.27 o 1 3 1 37.12 45.15 0.87 o 2 3 1 59.70 59.34 1.00 o 3 3 1 56.58 52.46 1.06 o 4 3 1 14.79 15.86 0.63 o 5 3 1 123.57 95.00 18.56 o 6 3 1 1.10 0.89 0.33 o 7 3 1 18.39 15.97 0.69 o 8 3 1 11.44 10.68 0.62 o 9 3 1 14.49 13.89 0.81 o 10 3 1 55.21 57.40 1.54 o 11 3 1 0.01 -0.07 0.51 o 12 3 1 12.06 12.23 1.02 o 13 3 1 57.66 48.20 1.89 o 14 3 1 1.87 2.28 0.72 o 15 3 1 0.06 0.33 0.66 o 16 3 1 0.01 0.03 0.56 o 17 3 1 0.01 0.45 0.94 o -15 4 1 0.01 0.51 1.15 o -14 4 1 2.83 3.66 1.26 o -13 4 1 9.15 8.80 1.40 o -12 4 1 5.52 5.06 1.19 o -11 4 1 21.80 23.58 1.79 o -10 4 1 106.07 110.73 5.30 o -9 4 1 7.44 7.66 0.74 o -8 4 1 0.00 -0.38 0.38 o -7 4 1 0.00 -0.04 0.45 o -6 4 1 2.79 3.77 0.64 o -5 4 1 27.72 28.68 1.12 o -4 4 1 21.27 21.70 0.99 o -3 4 1 48.07 51.94 1.46 o -2 4 1 39.71 35.14 1.21 o -1 4 1 7.81 9.05 0.69 o 0 4 1 21.54 16.53 0.87 o 1 4 1 68.78 76.05 1.74 o 2 4 1 0.38 -0.17 0.36 o 3 4 1 23.12 21.34 0.99 o 4 4 1 168.68 157.87 3.54 o 5 4 1 12.58 13.82 0.85 o 6 4 1 106.50 108.34 2.17 o 7 4 1 44.68 46.84 1.49 o 8 4 1 49.69 50.41 1.55 o 9 4 1 42.06 45.94 1.32 o 10 4 1 11.20 10.85 0.82 o 11 4 1 0.05 0.22 0.47 o 12 4 1 1.55 1.76 0.64 o 13 4 1 7.66 6.00 1.09 o 14 4 1 0.00 -0.36 0.70 o 15 4 1 0.23 1.30 1.04 o -12 5 1 3.55 2.82 2.08 o -11 5 1 24.64 25.98 3.22 o -10 5 1 8.73 7.56 1.28 o -9 5 1 6.51 5.88 1.20 o -8 5 1 0.37 0.34 0.60 o -7 5 1 3.03 2.34 0.67 o -6 5 1 8.28 8.78 0.98 o -5 5 1 6.62 5.84 0.81 o -4 5 1 10.55 10.27 1.02 o -3 5 1 4.65 3.90 0.74 o -2 5 1 80.00 86.11 2.53 o -1 5 1 0.49 1.53 0.62 o 0 5 1 1.90 2.76 0.58 o 1 5 1 9.34 12.33 0.90 o 2 5 1 36.37 37.54 1.45 o 3 5 1 7.96 8.28 0.80 o 4 5 1 47.44 42.78 1.57 o 5 5 1 12.73 13.86 0.99 o 6 5 1 0.36 0.29 0.53 o 7 5 1 5.53 3.81 0.70 o 8 5 1 1.71 1.77 0.73 o 9 5 1 2.46 3.68 1.15 o 10 5 1 7.39 5.75 1.14 o 11 5 1 5.23 6.88 2.13 o 12 5 1 12.15 15.93 2.77 o -6 6 1 0.00 0.06 0.76 o -5 6 1 0.30 -0.43 0.58 o -4 6 1 0.02 -0.67 0.69 o -3 6 1 5.04 5.62 1.05 o -2 6 1 13.95 13.55 1.34 o -1 6 1 11.61 13.40 1.30 o 0 6 1 17.82 19.50 1.49 o 1 6 1 4.53 5.78 1.01 o 2 6 1 0.42 0.51 0.85 o 3 6 1 0.61 0.04 0.82 o 4 6 1 5.98 6.13 1.26 o 5 6 1 0.08 0.30 0.92 o 6 6 1 0.12 0.04 0.60 o -20 0 2 0.50 0.79 1.53 o -19 0 2 7.25 8.74 1.49 o -18 0 2 5.19 4.66 1.17 o -17 0 2 37.80 35.83 2.14 o -16 0 2 10.89 9.37 1.17 o -15 0 2 2.16 2.51 0.87 o -14 0 2 44.53 48.23 2.13 o -13 0 2 417.63 428.30 5.95 o -12 0 2 323.15 307.59 8.21 o -11 0 2 118.25 115.62 2.78 o -10 0 2 188.49 185.12 3.32 o -9 0 2 654.75 747.79 10.32 o -8 0 2 9.45 13.85 0.61 o -7 0 2 6.37 7.35 0.53 o -6 0 2 1341.09 1441.35 40.45 o -5 0 2 919.51 940.77 22.47 o -4 0 2 893.35 872.20 18.24 o -3 0 2 7749.76 6777.81 392.08 o -2 0 2 3892.64 3732.35 75.55 o -1 0 2 286.54 301.39 16.14 o 0 0 2 2348.20 2322.84 89.95 o 1 0 2 111.58 85.62 3.06 o 2 0 2 3686.82 3606.47 114.61 o 3 0 2 7583.81 7027.00 583.82 o 4 0 2 3.45 2.97 0.68 o 5 0 2 860.39 970.89 11.12 o 6 0 2 237.02 215.42 2.17 o 7 0 2 991.15 1020.76 8.47 o 8 0 2 341.09 360.29 4.23 o 9 0 2 76.17 55.40 1.11 o 10 0 2 86.18 75.05 3.44 o 11 0 2 307.66 321.68 4.91 o 12 0 2 75.39 72.00 2.43 o 13 0 2 0.23 0.05 0.63 o 14 0 2 159.59 169.04 4.06 o 15 0 2 360.30 371.22 6.30 o 16 0 2 0.53 1.72 0.82 o 17 0 2 65.27 71.59 3.01 o 18 0 2 20.81 20.91 1.85 o 19 0 2 0.90 0.71 1.34 o 20 0 2 0.53 0.89 1.03 o -19 1 2 0.15 1.28 0.93 o -18 1 2 0.60 0.48 0.71 o -17 1 2 6.16 6.60 0.97 o -16 1 2 15.26 19.31 1.32 o -15 1 2 23.54 24.71 1.17 o -14 1 2 97.21 104.56 2.29 o -13 1 2 73.73 70.94 1.74 o -12 1 2 10.10 16.14 0.89 o -11 1 2 253.91 247.04 2.90 o -10 1 2 12.09 15.36 0.89 o -9 1 2 2.36 2.11 0.26 o -8 1 2 22.35 25.91 0.60 o -7 1 2 346.08 370.93 4.29 o -6 1 2 238.86 256.15 2.80 o -5 1 2 111.87 104.25 1.50 o -4 1 2 988.69 1032.37 9.04 o -3 1 2 379.20 364.19 3.52 o -2 1 2 2116.29 2121.93 21.19 o -1 1 2 650.72 644.42 4.70 o 0 1 2 9311.13 8542.42 179.72 o 1 1 2 101.38 127.45 1.74 o 2 1 2 2273.10 2350.69 21.42 o 3 1 2 3019.93 3055.80 22.13 o 4 1 2 436.06 456.03 13.03 o 5 1 2 117.39 109.80 7.17 o 6 1 2 232.30 236.85 2.41 o 7 1 2 1068.00 1191.45 13.25 o 8 1 2 24.89 21.24 0.57 o 9 1 2 1.22 1.29 0.26 o 10 1 2 67.75 65.72 1.51 o 11 1 2 0.89 1.02 0.40 o 12 1 2 43.09 45.49 1.62 o 13 1 2 24.28 18.71 1.73 o 14 1 2 253.32 253.47 3.65 o 15 1 2 50.76 49.05 1.65 o 16 1 2 32.40 32.26 1.42 o 17 1 2 6.83 7.17 0.84 o 18 1 2 9.04 8.28 0.91 o 19 1 2 0.74 0.78 0.67 o -19 2 2 19.81 24.10 3.07 o -18 2 2 0.00 0.41 1.18 o -17 2 2 20.39 20.88 2.92 o -16 2 2 11.61 9.43 1.43 o -15 2 2 13.87 12.54 1.43 o -14 2 2 17.13 16.84 1.52 o -13 2 2 30.50 32.48 2.40 o -12 2 2 4.12 3.33 0.68 o -11 2 2 17.73 17.70 0.87 o -10 2 2 0.50 1.16 0.36 o -9 2 2 50.99 59.39 1.03 o -8 2 2 27.81 27.55 0.70 o -7 2 2 86.77 74.92 1.06 o -6 2 2 121.68 125.57 2.03 o -5 2 2 701.55 745.94 7.72 o -4 2 2 1.89 2.37 0.24 o -3 2 2 36.58 38.02 0.64 o -2 2 2 599.78 651.31 4.81 o -1 2 2 1233.88 1252.28 43.41 o 0 2 2 1.12 1.41 0.22 o 1 2 2 43.63 45.00 0.70 o 2 2 2 187.59 195.63 2.91 o 3 2 2 647.33 684.71 5.89 o 4 2 2 352.17 374.41 3.04 o 5 2 2 275.45 290.47 3.47 o 6 2 2 5.20 3.91 0.32 o 7 2 2 100.62 110.95 1.52 o 8 2 2 76.94 70.31 1.58 o 9 2 2 18.54 15.39 0.66 o 10 2 2 18.50 22.61 0.92 o 11 2 2 77.49 75.78 1.74 o 12 2 2 45.07 34.93 1.56 o 13 2 2 2.00 1.34 0.44 o 14 2 2 0.53 0.22 0.43 o 15 2 2 3.36 3.08 0.72 o 16 2 2 33.56 27.98 1.60 o 17 2 2 2.25 2.69 0.76 o 18 2 2 0.22 -0.09 0.69 o -17 3 2 1.38 2.11 1.24 o -16 3 2 1.03 0.27 1.14 o -15 3 2 14.64 16.24 1.71 o -14 3 2 0.11 0.29 0.90 o -13 3 2 0.65 0.86 0.89 o -12 3 2 0.15 -0.37 0.70 o -11 3 2 90.59 93.88 4.58 o -10 3 2 15.03 13.46 1.21 o -9 3 2 73.01 69.37 1.64 o -8 3 2 103.86 108.82 2.81 o -7 3 2 46.12 43.57 1.25 o -6 3 2 8.19 7.66 0.66 o -5 3 2 173.95 192.60 5.04 o -4 3 2 73.62 60.57 11.12 o -3 3 2 58.73 54.05 1.85 o -2 3 2 205.67 222.28 4.93 o -1 3 2 10.34 10.77 0.51 o 0 3 2 71.22 68.17 1.11 o 1 3 2 407.12 449.33 6.11 o 2 3 2 0.29 0.17 0.24 o 3 3 2 252.70 245.28 4.08 o 4 3 2 12.65 12.48 0.60 o 5 3 2 1.19 0.92 0.32 o 6 3 2 110.34 102.29 1.64 o 7 3 2 76.23 75.89 1.45 o 8 3 2 8.81 9.25 0.58 o 9 3 2 49.45 40.13 7.06 o 10 3 2 9.83 10.62 0.75 o 11 3 2 36.67 34.70 1.81 o 12 3 2 29.71 25.83 1.39 o 13 3 2 19.30 16.39 1.20 o 14 3 2 1.13 1.65 0.65 o 15 3 2 23.16 22.68 1.48 o 16 3 2 0.56 0.46 0.64 o 17 3 2 0.51 1.00 0.79 o -15 4 2 0.00 0.44 1.12 o -14 4 2 0.07 0.83 1.21 o -13 4 2 2.60 2.99 1.16 o -12 4 2 0.35 0.81 0.93 o -11 4 2 0.93 0.96 1.09 o -10 4 2 162.67 163.67 7.99 o -9 4 2 2.84 3.36 0.61 o -8 4 2 34.52 35.53 1.32 o -7 4 2 0.58 0.65 0.44 o -6 4 2 5.14 3.68 0.65 o -5 4 2 0.50 0.88 0.50 o -4 4 2 2.47 2.46 0.57 o -3 4 2 1.41 1.89 0.53 o -2 4 2 33.37 31.94 1.15 o -1 4 2 0.34 0.66 0.38 o 0 4 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