#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217611.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_2217611_Fobs loop_ _publ_author_name 'Dabrowski, Marek' 'Luli\'nski, Sergiusz' 'Serwatowski, Janusz' _publ_section_title ; (2-Methoxy-1,3-phenylene)diboronic acid ; _journal_coeditor_code OM2204 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o414 _journal_page_last o415 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.010 _cell_angle_beta 81.898 _cell_angle_gamma 77.246 _cell_length_a 5.0261 _cell_length_b 7.6475 _cell_length_c 12.4535 _exptl_crystal_F_000 204.00 _reflns_d_resolution_high 0.7417 _[local]_cod_data_source_file om2204Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SL_8 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 103.64 _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 0 790.55 774.41 3.38 o 2 0 0 808.37 815.67 1.51 o 3 0 0 57.76 63.77 0.56 o 4 0 0 15.88 16.80 0.55 o 5 0 0 20.51 21.05 0.69 o 6 0 0 0.97 0.35 1.17 o -6 1 0 2.99 3.13 1.04 o -5 1 0 5.93 5.78 0.66 o -4 1 0 36.92 36.39 0.65 o -3 1 0 13.50 15.52 0.35 o -2 1 0 446.66 487.83 1.23 o -1 1 0 242.38 225.94 0.72 o 0 1 0 1238.99 1183.38 2.17 o 1 1 0 318.17 319.75 0.86 o 2 1 0 37.58 41.94 0.44 o 3 1 0 22.18 23.80 0.37 o 4 1 0 35.18 37.27 0.72 o 5 1 0 9.04 10.09 0.68 o 6 1 0 10.50 11.66 1.92 o -6 2 0 25.67 31.43 1.71 o -5 2 0 1.20 1.48 0.64 o -4 2 0 89.13 88.62 1.00 o -3 2 0 91.58 86.30 0.68 o -2 2 0 890.75 931.42 2.77 o -1 2 0 190.47 192.94 0.75 o 0 2 0 43.48 46.75 0.42 o 1 2 0 0.83 1.44 0.12 o 2 2 0 439.95 475.19 1.49 o 3 2 0 50.75 47.87 0.54 o 4 2 0 138.48 144.62 1.30 o 5 2 0 192.01 197.44 2.10 o 6 2 0 2.93 3.08 1.24 o -5 3 0 7.79 8.47 1.03 o -4 3 0 316.67 298.99 2.19 o -3 3 0 77.49 66.62 0.66 o -2 3 0 262.39 270.18 1.19 o -1 3 0 72.66 73.51 0.67 o 0 3 0 16.44 17.58 0.32 o 1 3 0 31.05 32.53 0.34 o 2 3 0 56.84 55.92 0.43 o 3 3 0 706.14 721.00 1.97 o 4 3 0 102.36 111.02 1.42 o 5 3 0 18.99 19.08 0.80 o 6 3 0 15.79 15.64 1.05 o -5 4 0 6.62 5.79 1.35 o -4 4 0 74.73 56.67 1.06 o -3 4 0 255.93 231.33 1.60 o -2 4 0 3.47 4.21 0.35 o -1 4 0 76.32 73.47 0.94 o 0 4 0 292.13 297.23 1.42 o 1 4 0 212.23 220.93 0.95 o 2 4 0 115.62 128.52 0.78 o 3 4 0 131.38 129.81 1.05 o 4 4 0 94.26 95.50 1.19 o 5 4 0 0.85 0.59 0.54 o 6 4 0 30.12 30.75 1.26 o -4 5 0 2.63 3.17 0.73 o -3 5 0 10.96 6.92 0.56 o -2 5 0 104.17 103.76 0.96 o -1 5 0 19.60 18.00 0.47 o 0 5 0 2.86 2.50 0.26 o 1 5 0 246.76 247.05 2.16 o 2 5 0 1.12 1.64 0.34 o 3 5 0 259.12 261.96 1.77 o 4 5 0 14.09 12.69 0.61 o 5 5 0 19.94 19.52 0.80 o 6 5 0 25.42 29.13 1.39 o -4 6 0 2.52 2.63 0.95 o -3 6 0 24.37 22.61 0.69 o -2 6 0 38.77 37.82 0.85 o -1 6 0 0.39 -0.03 0.33 o 0 6 0 283.62 291.02 2.42 o 1 6 0 6.05 5.69 0.54 o 2 6 0 0.02 0.03 0.42 o 3 6 0 39.88 37.95 0.78 o 4 6 0 28.67 26.26 0.90 o 5 6 0 126.07 132.41 1.94 o -3 7 0 14.02 13.87 1.15 o -2 7 0 0.02 0.51 0.68 o -1 7 0 117.82 120.07 1.65 o 0 7 0 890.83 891.99 4.27 o 1 7 0 37.22 37.42 0.84 o 2 7 0 52.90 53.82 1.14 o 3 7 0 29.25 27.34 0.89 o 4 7 0 13.92 13.63 1.13 o 5 7 0 62.00 60.71 1.80 o -2 8 0 115.23 133.51 2.48 o -1 8 0 32.64 31.29 1.27 o 0 8 0 7.73 6.27 0.85 o 1 8 0 91.20 92.37 1.35 o 2 8 0 8.65 7.33 0.93 o 3 8 0 41.80 42.80 1.38 o 4 8 0 4.66 5.08 1.32 o -1 9 0 12.69 14.30 1.77 o 0 9 0 2.22 1.68 1.01 o 1 9 0 20.02 19.58 1.13 o 2 9 0 3.18 2.57 0.77 o 3 9 0 27.71 27.51 1.17 o -3 -9 1 8.23 6.85 1.23 o -2 -9 1 11.02 11.45 0.95 o -1 -9 1 30.76 30.21 1.14 o 0 -9 1 1.23 0.83 0.94 o 1 -9 1 15.59 17.34 1.74 o -4 -8 1 23.86 23.37 1.59 o -3 -8 1 7.67 7.91 1.08 o -2 -8 1 0.61 0.64 0.76 o -1 -8 1 123.38 132.28 1.63 o 0 -8 1 13.68 13.44 0.95 o 1 -8 1 40.32 46.23 1.50 o 2 -8 1 0.93 1.53 0.96 o -5 -7 1 4.49 3.21 1.25 o -4 -7 1 34.14 34.12 1.31 o -3 -7 1 15.33 16.07 0.83 o -2 -7 1 1.07 0.71 0.59 o -1 -7 1 123.89 127.11 1.47 o 0 -7 1 55.23 56.46 1.00 o 1 -7 1 2.22 1.87 0.48 o 2 -7 1 1.38 0.80 0.59 o 3 -7 1 13.54 13.53 1.06 o -5 -6 1 3.14 2.97 0.75 o -4 -6 1 21.58 20.44 0.84 o -3 -6 1 346.40 359.42 2.70 o -2 -6 1 0.68 1.20 0.46 o -1 -6 1 0.01 0.09 0.32 o 0 -6 1 254.53 254.03 1.57 o 1 -6 1 0.21 0.38 0.36 o 2 -6 1 0.02 -0.04 0.45 o 3 -6 1 35.71 35.43 0.92 o 4 -6 1 0.02 0.36 0.92 o -6 -5 1 1.43 1.82 1.06 o -5 -5 1 18.89 16.66 0.87 o -4 -5 1 3.18 2.66 0.53 o -3 -5 1 46.27 47.26 0.81 o -2 -5 1 141.07 151.44 1.26 o -1 -5 1 69.74 70.84 0.87 o 0 -5 1 0.03 0.21 0.23 o 1 -5 1 18.96 20.05 0.49 o 2 -5 1 22.40 21.60 0.55 o 3 -5 1 5.20 4.27 0.46 o 4 -5 1 0.44 0.09 0.71 o -6 -4 1 0.94 1.03 0.83 o -5 -4 1 6.73 6.68 0.76 o -4 -4 1 0.13 0.23 0.40 o -3 -4 1 58.63 57.10 0.74 o -2 -4 1 212.15 237.13 1.44 o -1 -4 1 194.91 181.25 0.84 o 0 -4 1 23.78 26.17 0.40 o 1 -4 1 17.45 13.57 0.37 o 2 -4 1 175.06 189.39 1.18 o 3 -4 1 21.29 24.30 0.59 o 4 -4 1 5.84 6.73 0.70 o 5 -4 1 6.55 4.22 1.33 o -6 -3 1 33.42 33.12 1.12 o -5 -3 1 41.63 42.50 0.92 o -4 -3 1 83.13 88.72 1.13 o -3 -3 1 15.58 13.77 0.39 o -2 -3 1 21.99 19.66 0.38 o -1 -3 1 42.44 45.97 0.37 o 0 -3 1 389.84 388.34 1.47 o 1 -3 1 734.95 824.04 4.88 o 2 -3 1 377.28 430.98 1.40 o 3 -3 1 173.10 170.10 1.12 o 4 -3 1 21.75 19.93 0.69 o 5 -3 1 0.15 0.73 1.09 o -6 -2 1 300.47 309.84 2.98 o -5 -2 1 7.65 7.89 0.75 o -4 -2 1 19.69 19.91 0.69 o -3 -2 1 68.40 65.20 0.64 o -2 -2 1 180.02 185.32 0.94 o -1 -2 1 248.67 246.07 1.46 o 0 -2 1 194.77 191.66 0.87 o 1 -2 1 388.61 412.11 1.27 o 2 -2 1 1348.52 1463.48 2.96 o 3 -2 1 23.65 22.92 0.39 o 4 -2 1 57.68 53.05 0.71 o 5 -2 1 50.08 53.81 1.56 o 6 -2 1 21.92 23.28 2.60 o -6 -1 1 336.15 352.40 3.18 o -5 -1 1 4.88 4.67 0.68 o -4 -1 1 252.43 258.20 1.75 o -3 -1 1 75.40 82.14 0.72 o -2 -1 1 133.43 133.30 0.74 o -1 -1 1 746.89 748.88 2.72 o 0 -1 1 2712.31 2374.75 5.76 o 1 -1 1 114.40 116.02 0.56 o 2 -1 1 7.34 11.32 0.20 o 3 -1 1 37.85 38.40 0.45 o 4 -1 1 26.35 28.82 0.60 o 5 -1 1 8.48 7.24 0.74 o 6 -1 1 2.02 1.39 1.07 o -6 0 1 25.08 20.48 1.21 o -5 0 1 3.99 3.65 0.58 o -4 0 1 54.10 54.65 0.87 o -3 0 1 152.94 154.66 1.01 o -2 0 1 4.98 5.25 0.22 o -1 0 1 249.53 245.23 0.95 o 1 0 1 40.17 38.84 0.25 o 2 0 1 499.73 528.59 1.23 o 3 0 1 274.59 272.17 1.09 o 4 0 1 32.55 31.76 0.60 o 5 0 1 369.15 380.23 2.46 o 6 0 1 33.54 34.68 1.24 o -6 1 1 56.49 62.03 1.82 o -5 1 1 43.09 41.93 0.94 o -4 1 1 91.87 85.72 1.11 o -3 1 1 478.58 504.37 1.67 o -2 1 1 0.17 0.00 0.18 o -1 1 1 52.35 52.38 0.32 o 0 1 1 2.04 2.32 0.13 o 1 1 1 554.23 537.08 1.20 o 2 1 1 288.15 307.17 0.93 o 3 1 1 1.45 1.45 0.20 o 4 1 1 77.88 74.62 0.86 o 5 1 1 900.90 915.55 3.74 o 6 1 1 76.22 71.37 1.91 o -6 2 1 0.25 0.17 1.48 o -5 2 1 1.03 0.63 0.63 o -4 2 1 139.35 132.32 1.57 o -3 2 1 134.23 160.75 1.01 o -2 2 1 969.46 1069.77 4.53 o -1 2 1 206.46 190.33 1.03 o 0 2 1 930.52 902.63 2.09 o 1 2 1 3.84 3.93 0.16 o 2 2 1 188.77 172.82 0.70 o 3 2 1 526.57 555.76 2.02 o 4 2 1 47.97 43.29 0.68 o 5 2 1 6.46 5.92 0.88 o 6 2 1 100.26 101.00 2.20 o -5 3 1 1.15 0.75 0.85 o -4 3 1 23.19 18.91 0.68 o -3 3 1 86.79 89.84 0.84 o -2 3 1 0.62 0.04 0.18 o -1 3 1 6.39 6.89 0.27 o 0 3 1 1330.09 1323.17 3.12 o 1 3 1 5.85 4.30 0.17 o 2 3 1 0.35 0.52 0.16 o 3 3 1 326.60 327.62 2.12 o 4 3 1 26.06 24.78 0.63 o 5 3 1 5.66 5.87 0.58 o 6 3 1 42.31 44.31 1.56 o -5 4 1 9.81 6.87 1.08 o -4 4 1 15.18 15.29 0.86 o -3 4 1 16.47 18.43 0.58 o -2 4 1 5.30 4.23 0.32 o -1 4 1 15.29 16.25 0.33 o 0 4 1 80.99 86.87 0.61 o 1 4 1 869.69 948.80 2.59 o 2 4 1 39.40 43.27 0.48 o 3 4 1 139.59 141.44 0.99 o 4 4 1 33.56 32.16 0.66 o 5 4 1 18.72 16.96 0.68 o 6 4 1 0.66 0.51 0.96 o -5 5 1 4.34 6.89 2.13 o -4 5 1 59.40 56.81 1.33 o -3 5 1 20.84 17.30 0.67 o -2 5 1 31.56 28.53 0.61 o -1 5 1 102.21 100.63 0.95 o 0 5 1 2.79 2.99 0.29 o 1 5 1 9.49 11.32 0.30 o 2 5 1 843.33 874.86 2.62 o 3 5 1 145.76 146.95 1.19 o 4 5 1 2.44 2.11 0.42 o 5 5 1 141.94 145.89 1.68 o 6 5 1 1.69 1.09 1.03 o -4 6 1 8.23 7.76 1.14 o -3 6 1 13.76 14.33 0.75 o -2 6 1 1.22 1.24 0.54 o -1 6 1 572.79 563.90 3.31 o 0 6 1 526.29 521.90 2.47 o 1 6 1 69.88 69.91 0.82 o 2 6 1 0.28 0.55 0.36 o 3 6 1 39.94 38.55 0.70 o 4 6 1 3.64 2.68 0.66 o 5 6 1 24.92 25.68 1.09 o -3 7 1 0.13 -0.11 0.77 o -2 7 1 38.61 42.75 1.14 o -1 7 1 51.32 50.29 1.13 o 0 7 1 271.78 279.38 2.00 o 1 7 1 54.89 55.08 0.96 o 2 7 1 0.03 -0.32 0.48 o 3 7 1 123.20 120.91 1.67 o 4 7 1 0.62 0.83 0.89 o 5 7 1 87.95 86.85 1.67 o -2 8 1 0.84 0.47 0.88 o -1 8 1 0.82 1.00 0.74 o 0 8 1 41.75 40.96 2.17 o 1 8 1 72.99 73.49 1.21 o 2 8 1 6.48 7.03 0.64 o 3 8 1 113.62 117.90 1.78 o 4 8 1 67.81 68.91 1.84 o -1 9 1 2.93 2.23 1.32 o 0 9 1 24.79 24.34 1.39 o 1 9 1 0.04 0.11 0.65 o 2 9 1 2.65 2.18 0.72 o 3 9 1 46.11 48.21 1.30 o 2 10 1 1.62 0.97 2.22 o -3 -9 2 19.01 21.03 2.49 o -2 -9 2 64.05 68.21 1.36 o -1 -9 2 103.85 108.81 1.90 o 0 -9 2 3.48 3.09 1.02 o 1 -9 2 31.74 38.08 2.18 o -4 -8 2 2.90 1.60 1.27 o -3 -8 2 2.16 1.98 0.85 o -2 -8 2 47.52 47.86 1.27 o -1 -8 2 306.40 320.46 2.90 o 0 -8 2 12.39 11.40 0.76 o 1 -8 2 26.28 28.69 0.91 o 2 -8 2 12.18 11.85 1.36 o -5 -7 2 7.29 8.78 1.94 o -4 -7 2 4.69 3.37 0.96 o -3 -7 2 10.46 10.26 0.93 o -2 -7 2 43.40 46.53 1.14 o -1 -7 2 515.45 543.42 2.93 o 0 -7 2 38.19 35.85 0.84 o 1 -7 2 178.96 179.00 1.78 o 2 -7 2 2.30 2.53 0.70 o 3 -7 2 4.66 4.06 0.93 o -5 -6 2 26.31 23.99 1.00 o -4 -6 2 1.85 1.98 0.78 o -3 -6 2 27.69 28.80 0.92 o -2 -6 2 0.30 0.33 0.48 o -1 -6 2 2.04 2.69 0.45 o 0 -6 2 2.90 2.46 0.41 o 1 -6 2 18.61 18.67 0.54 o 2 -6 2 76.79 67.15 0.97 o 3 -6 2 6.37 8.29 0.86 o 4 -6 2 4.85 5.29 1.35 o -6 -5 2 0.09 -0.13 1.30 o -5 -5 2 8.89 7.25 0.84 o -4 -5 2 3.33 2.93 0.64 o -3 -5 2 2.10 2.26 0.37 o -2 -5 2 22.10 23.67 0.70 o -1 -5 2 309.53 314.90 1.84 o 0 -5 2 48.34 46.97 0.65 o 1 -5 2 0.02 0.05 0.28 o 2 -5 2 317.39 290.73 1.76 o 3 -5 2 92.74 67.10 1.12 o 4 -5 2 0.33 -0.02 1.01 o -6 -4 2 6.89 6.08 1.17 o -5 -4 2 86.37 82.62 1.29 o -4 -4 2 227.30 231.07 1.86 o -3 -4 2 129.27 131.69 1.12 o -2 -4 2 71.57 66.89 0.74 o -1 -4 2 10.05 13.48 0.26 o 0 -4 2 238.83 242.35 1.28 o 1 -4 2 91.47 95.13 0.86 o 2 -4 2 1.04 0.16 0.25 o 3 -4 2 242.58 208.01 1.53 o 4 -4 2 5.43 6.22 0.85 o 5 -4 2 45.10 47.11 1.69 o -6 -3 2 13.52 12.93 1.10 o -5 -3 2 106.82 105.60 1.39 o -4 -3 2 213.37 215.46 1.73 o -3 -3 2 106.81 106.46 0.95 o -2 -3 2 12.29 13.68 0.26 o -1 -3 2 45.90 50.92 0.49 o 0 -3 2 46.08 52.85 0.46 o 1 -3 2 95.66 97.07 0.58 o 2 -3 2 11.76 14.72 0.35 o 3 -3 2 0.17 0.66 0.29 o 4 -3 2 22.24 20.60 0.69 o 5 -3 2 3.73 3.82 1.13 o -6 -2 2 36.92 39.55 1.30 o -5 -2 2 25.01 26.12 0.89 o -4 -2 2 114.80 115.39 1.24 o -3 -2 2 6.81 8.03 0.33 o -2 -2 2 624.12 656.08 1.58 o -1 -2 2 1673.14 1687.66 3.75 o 0 -2 2 196.61 186.26 0.77 o 1 -2 2 348.25 385.78 1.32 o 2 -2 2 20.31 15.71 0.24 o 3 -2 2 11.63 10.65 0.34 o 4 -2 2 0.30 -0.10 0.35 o 5 -2 2 49.38 55.26 1.58 o -6 -1 2 4.12 4.81 1.05 o -5 -1 2 0.47 0.24 0.62 o -4 -1 2 1.70 1.83 0.42 o -3 -1 2 30.42 32.04 0.49 o -2 -1 2 15.06 11.05 0.24 o -1 -1 2 10741.54 9291.14 212.39 o 0 -1 2 1051.13 1057.85 2.96 o 1 -1 2 307.49 297.15 0.82 o 2 -1 2 93.74 102.64 0.52 o 3 -1 2 102.30 101.84 0.70 o 4 -1 2 45.96 45.05 0.64 o 5 -1 2 33.71 34.63 1.04 o 6 -1 2 0.04 0.75 1.19 o -6 0 2 33.28 34.82 1.32 o -5 0 2 3.82 4.81 0.68 o -4 0 2 37.24 31.75 0.70 o -3 0 2 221.73 229.70 1.51 o -2 0 2 10.61 12.05 0.33 o -1 0 2 4261.99 4103.91 84.63 o 0 0 2 313.34 314.32 0.98 o 1 0 2 960.83 934.73 3.93 o 2 0 2 111.36 118.51 0.60 o 3 0 2 27.84 30.38 0.40 o 4 0 2 72.69 71.73 0.77 o 5 0 2 133.42 137.74 2.25 o 6 0 2 9.08 8.93 1.42 o -6 1 2 9.33 9.48 1.18 o -5 1 2 0.01 -0.05 0.57 o -4 1 2 67.42 61.26 0.96 o -3 1 2 325.69 350.39 1.86 o -2 1 2 44.47 50.71 0.60 o -1 1 2 606.32 582.03 1.45 o 0 1 2 33.36 35.08 0.36 o 1 1 2 33.02 30.42 0.35 o 2 1 2 309.37 274.59 1.89 o 3 1 2 1.32 0.86 0.19 o 4 1 2 144.96 139.54 1.14 o 5 1 2 15.55 15.10 0.67 o 6 1 2 0.19 0.27 1.19 o -6 2 2 14.11 14.86 1.33 o -5 2 2 38.75 34.61 0.93 o -4 2 2 51.04 51.70 0.92 o -3 2 2 10.51 9.34 0.43 o -2 2 2 16.27 17.58 0.29 o -1 2 2 365.77 391.35 1.41 o 0 2 2 83.62 90.00 0.51 o 1 2 2 123.81 117.57 0.62 o 2 2 2 791.71 802.24 2.02 o 3 2 2 257.23 286.56 1.25 o 4 2 2 0.51 0.48 0.33 o 5 2 2 73.73 79.77 1.17 o 6 2 2 42.95 43.45 1.54 o -5 3 2 92.53 89.17 2.30 o -4 3 2 165.25 154.76 1.59 o -3 3 2 119.15 119.37 1.08 o -2 3 2 16.37 19.47 0.35 o -1 3 2 11.38 10.10 0.27 o 0 3 2 51.96 49.73 0.46 o 1 3 2 670.47 723.19 1.59 o 2 3 2 269.88 294.59 1.06 o 3 3 2 174.42 190.95 1.09 o 4 3 2 26.43 22.55 0.52 o 5 3 2 53.61 48.95 1.16 o 6 3 2 0.55 0.55 1.11 o -5 4 2 0.17 0.06 0.99 o -4 4 2 13.33 12.69 0.93 o -3 4 2 48.71 43.80 0.84 o -2 4 2 1.62 1.99 0.32 o -1 4 2 17.79 21.96 0.39 o 0 4 2 74.79 75.84 0.58 o 1 4 2 24.88 28.26 0.38 o 2 4 2 381.60 393.19 1.27 o 3 4 2 61.83 63.64 0.72 o 4 4 2 36.24 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