#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/00/2200061.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_2200061_Fobs loop_ _publ_author_name 'Clegg, William' 'Marder, Todd B.' 'Scott, Andrew J.' 'Wiesauer, Christian' 'Weissensteiner, Walter' _publ_section_title ; A 2-styrylboronate ester ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o63 _journal_page_last o65 _journal_volume 57 _journal_year 2001 _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 90.000 _cell_angle_beta 96.447 _cell_angle_gamma 90.000 _cell_length_a 6.8351 _cell_length_b 7.6342 _cell_length_c 21.4222 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.7425 _[local]_cod_data_source_file na6019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tbm410 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.57 _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 0 182.33 166.24 1.75 o 2 0 0 140.76 130.89 1.51 o 3 0 0 236.43 251.86 2.79 o 4 0 0 1844.63 1918.20 13.85 o 5 0 0 0.26 0.56 0.52 o 6 0 0 96.87 97.77 4.33 o 7 0 0 65.86 61.99 1.28 o 8 0 0 1.16 1.86 0.58 o 1 1 0 4486.16 4300.66 26.92 o 2 1 0 277.07 303.26 2.39 o 3 1 0 754.62 785.06 15.46 o 4 1 0 305.39 303.28 3.22 o 5 1 0 61.91 67.68 0.86 o 6 1 0 81.01 79.29 0.68 o 7 1 0 254.53 237.16 2.50 o 8 1 0 12.33 11.84 0.70 o 0 2 0 594.45 582.78 16.62 o 1 2 0 0.26 0.56 0.32 o 2 2 0 515.91 494.08 3.54 o 3 2 0 1930.03 1999.01 20.49 o 4 2 0 166.71 160.59 1.08 o 5 2 0 74.55 67.56 1.24 o 6 2 0 703.29 692.61 5.35 o 7 2 0 0.38 0.93 0.33 o 8 2 0 1.76 3.02 0.70 o 1 3 0 71.98 72.41 0.97 o 2 3 0 3.80 5.76 0.22 o 3 3 0 499.00 534.11 4.90 o 4 3 0 98.51 107.30 1.16 o 5 3 0 8.38 5.88 0.62 o 6 3 0 0.35 -0.28 0.28 o 7 3 0 4.71 4.13 0.45 o 8 3 0 1.95 1.39 0.70 o 0 4 0 113.63 114.82 1.63 o 1 4 0 341.59 343.76 1.89 o 2 4 0 58.84 62.67 1.22 o 3 4 0 103.76 109.53 0.76 o 4 4 0 40.65 41.75 0.99 o 5 4 0 5.39 5.63 2.15 o 6 4 0 125.51 109.42 2.32 o 7 4 0 41.37 34.57 1.22 o 8 4 0 34.18 37.62 0.90 o 1 5 0 27.28 30.56 0.35 o 2 5 0 12.84 13.47 0.69 o 3 5 0 0.07 -0.29 0.52 o 4 5 0 171.42 178.16 1.81 o 5 5 0 32.52 29.02 0.93 o 6 5 0 1.23 1.49 0.75 o 7 5 0 19.39 21.23 0.75 o 0 6 0 546.91 573.07 4.45 o 1 6 0 21.22 21.81 0.46 o 2 6 0 12.80 13.84 0.48 o 3 6 0 42.01 41.22 1.68 o 4 6 0 15.67 14.32 1.22 o 5 6 0 3.63 2.69 0.41 o 6 6 0 6.97 6.18 0.93 o 1 7 0 2.19 2.46 0.91 o 2 7 0 85.87 93.68 1.92 o 3 7 0 0.39 1.04 0.46 o 4 7 0 8.02 7.96 0.49 o 5 7 0 8.59 9.40 0.87 o 6 7 0 1.58 1.48 1.51 o 0 8 0 0.01 -0.12 0.35 o 1 8 0 18.60 18.75 0.57 o 2 8 0 13.85 14.35 0.57 o 3 8 0 114.43 117.34 1.48 o 4 8 0 5.14 4.23 0.45 o 5 8 0 1.12 0.12 0.58 o 1 9 0 116.59 119.48 2.09 o 2 9 0 6.30 7.98 0.52 o 3 9 0 46.42 43.88 0.90 o 4 9 0 20.72 21.94 1.04 o -8 1 1 0.74 0.93 0.58 o -7 1 1 57.74 49.05 0.82 o -6 1 1 49.44 44.07 0.51 o -5 1 1 61.57 58.83 0.61 o -4 1 1 127.43 148.09 1.44 o -3 1 1 78.53 80.57 1.43 o -2 1 1 1160.65 1110.76 9.26 o -1 1 1 1868.40 1760.37 9.69 o 0 1 1 2.01 4.76 0.06 o 1 1 1 6066.12 5865.84 46.59 o 2 1 1 1.62 2.59 0.09 o 3 1 1 0.04 -0.04 0.29 o 4 1 1 824.78 819.62 10.90 o 5 1 1 45.99 43.24 1.60 o 6 1 1 24.47 24.66 0.73 o 7 1 1 38.75 33.32 0.76 o 8 1 1 47.09 44.11 1.16 o -8 2 1 111.86 123.78 2.21 o -7 2 1 9.80 10.18 0.93 o -6 2 1 75.00 76.06 1.32 o -5 2 1 14.38 14.34 0.59 o -4 2 1 2.23 1.91 0.42 o -3 2 1 41.31 48.13 0.69 o -2 2 1 108.52 102.43 0.74 o -1 2 1 597.52 581.75 5.16 o 0 2 1 93.92 89.76 0.52 o 1 2 1 165.58 166.75 2.17 o 2 2 1 1160.67 1169.04 6.64 o 3 2 1 19.00 22.29 0.74 o 4 2 1 1.45 4.68 0.37 o 5 2 1 3.97 5.74 1.47 o 6 2 1 148.60 148.33 1.56 o 7 2 1 4.13 2.28 0.36 o -8 3 1 22.44 24.95 1.04 o -7 3 1 36.92 37.55 0.74 o -6 3 1 149.43 147.05 1.56 o -5 3 1 27.39 24.42 0.39 o -4 3 1 387.86 369.34 2.37 o -3 3 1 105.31 96.82 0.65 o -2 3 1 181.29 163.12 0.94 o -1 3 1 61.06 60.13 0.79 o 0 3 1 57.09 58.03 0.54 o 1 3 1 177.19 198.27 1.13 o 2 3 1 118.05 99.34 0.99 o 3 3 1 13.23 11.34 1.01 o 4 3 1 15.76 14.84 0.54 o 5 3 1 5.22 3.08 0.33 o 6 3 1 132.78 129.49 1.44 o 7 3 1 3.73 2.07 0.33 o 8 3 1 2.57 4.13 0.49 o -8 4 1 16.10 19.11 0.66 o -7 4 1 19.03 17.02 0.75 o -6 4 1 119.20 118.99 1.40 o -5 4 1 549.74 537.61 4.36 o -4 4 1 701.19 689.78 11.39 o -3 4 1 67.70 78.12 0.94 o -2 4 1 240.88 233.54 2.85 o -1 4 1 113.09 132.23 1.27 o 0 4 1 90.31 93.62 0.65 o 1 4 1 736.16 745.99 6.35 o 2 4 1 12.69 14.06 0.24 o 3 4 1 174.41 175.00 0.97 o 4 4 1 2.01 0.58 0.35 o 5 4 1 9.80 8.34 0.93 o 6 4 1 9.83 12.83 0.53 o 7 4 1 42.30 41.52 0.99 o 8 4 1 65.97 68.49 1.63 o -7 5 1 4.93 2.86 0.87 o -6 5 1 205.88 211.73 2.14 o -5 5 1 808.02 803.55 7.23 o -4 5 1 13.58 15.90 0.49 o -3 5 1 50.48 55.21 4.59 o -2 5 1 124.47 150.66 2.08 o -1 5 1 564.47 568.13 7.39 o 0 5 1 154.13 153.79 1.02 o 1 5 1 6.26 4.16 0.17 o 2 5 1 247.16 243.38 3.59 o 3 5 1 284.28 295.02 3.47 o 4 5 1 169.72 165.45 3.95 o 5 5 1 19.05 18.11 0.57 o 6 5 1 99.56 88.24 4.06 o 7 5 1 18.04 22.23 0.74 o -7 6 1 14.80 15.20 0.93 o -6 6 1 0.03 -0.64 0.64 o -5 6 1 64.98 67.51 4.41 o -4 6 1 44.49 43.34 0.93 o -3 6 1 196.96 205.26 1.97 o -2 6 1 113.10 117.70 1.00 o -1 6 1 8.96 8.86 0.32 o 0 6 1 9.80 9.29 0.77 o 1 6 1 0.31 0.12 0.34 o 2 6 1 314.28 311.48 2.74 o 3 6 1 2.08 1.72 0.28 o 4 6 1 80.48 81.10 3.19 o 5 6 1 1.66 0.70 0.46 o 6 6 1 315.71 323.61 3.04 o -6 7 1 53.76 51.81 2.55 o -5 7 1 19.22 18.96 1.74 o -4 7 1 12.74 16.48 0.99 o -3 7 1 85.62 94.54 1.74 o -2 7 1 6.48 6.86 0.41 o -1 7 1 185.15 185.03 1.74 o 0 7 1 240.24 251.97 1.58 o 1 7 1 218.59 212.12 3.42 o 2 7 1 38.65 41.32 0.74 o 3 7 1 41.04 40.77 0.78 o 4 7 1 39.17 39.47 0.82 o 5 7 1 89.40 84.35 1.23 o 6 7 1 3.22 1.16 0.58 o -5 8 1 26.62 27.97 1.16 o -4 8 1 3.79 4.08 1.16 o -3 8 1 18.66 21.53 0.66 o -2 8 1 8.05 8.12 0.49 o -1 8 1 27.14 28.25 1.80 o 0 8 1 4.09 4.61 1.16 o 1 8 1 14.93 13.87 0.62 o 2 8 1 17.99 16.29 0.70 o 3 8 1 169.43 171.59 2.56 o 4 8 1 6.10 4.17 0.70 o 5 8 1 148.89 159.21 2.67 o -3 9 1 39.47 39.38 2.21 o -2 9 1 59.60 58.29 0.98 o -1 9 1 76.64 79.29 1.63 o 0 9 1 108.52 109.84 1.97 o 1 9 1 32.35 33.89 1.16 o 2 9 1 67.04 72.55 1.63 o 3 9 1 1.00 2.51 0.87 o 4 9 1 27.66 26.00 1.04 o -1 10 1 0.96 0.58 0.58 o -8 0 2 1.60 2.90 0.58 o -7 0 2 1.33 1.02 1.33 o -6 0 2 1166.13 1166.63 12.28 o -5 0 2 969.86 892.89 6.65 o -4 0 2 81.80 52.32 1.74 o -3 0 2 604.72 616.67 16.25 o -2 0 2 1.45 0.83 0.12 o -1 0 2 9270.24 8706.71 161.62 o 0 0 2 2954.59 2723.61 64.50 o 1 0 2 424.41 391.25 2.87 o 2 0 2 27.51 25.54 0.46 o 3 0 2 3243.06 3193.94 32.27 o 4 0 2 161.70 179.14 1.27 o 5 0 2 20.04 19.46 0.64 o 6 0 2 2.50 0.59 0.74 o 7 0 2 0.25 -0.23 0.46 o 8 0 2 62.75 79.87 1.63 o -8 1 2 8.17 9.45 0.70 o -7 1 2 23.55 22.00 0.57 o -6 1 2 52.64 46.20 0.51 o -5 1 2 0.08 1.29 0.67 o -4 1 2 251.64 252.45 2.51 o -3 1 2 90.43 99.37 0.67 o -2 1 2 68.47 80.96 0.57 o -1 1 2 338.66 320.89 4.17 o 0 1 2 1370.38 1355.92 10.19 o 1 1 2 1431.62 1381.44 7.71 o 2 1 2 204.88 199.20 6.64 o 3 1 2 0.58 -0.12 0.23 o 4 1 2 9.70 15.27 1.11 o 5 1 2 119.06 115.92 0.96 o 6 1 2 379.18 353.80 3.58 o 7 1 2 121.93 125.50 2.59 o 8 1 2 30.81 35.17 1.16 o -8 2 2 0.35 1.16 0.46 o -7 2 2 24.80 28.54 1.88 o -6 2 2 16.56 14.52 0.46 o -5 2 2 2.84 2.70 0.32 o -4 2 2 167.36 190.31 1.76 o -3 2 2 1224.67 1294.15 12.54 o -2 2 2 0.01 5.86 2.98 o -1 2 2 329.35 307.84 4.91 o 0 2 2 3295.00 3386.58 17.06 o 1 2 2 6245.66 6310.33 35.23 o 2 2 2 127.16 124.33 1.31 o 3 2 2 216.76 209.80 1.96 o 4 2 2 53.50 45.25 1.03 o 5 2 2 1086.07 1050.28 12.46 o 6 2 2 186.13 193.03 3.25 o 7 2 2 2.10 0.70 0.46 o 8 2 2 3.93 5.45 0.70 o -7 3 2 44.97 50.31 1.63 o -6 3 2 83.84 76.16 0.91 o -5 3 2 11.88 11.35 0.31 o -4 3 2 36.16 30.63 0.42 o -3 3 2 157.31 178.32 1.90 o -2 3 2 20.53 21.77 0.21 o -1 3 2 394.62 403.50 8.80 o 0 3 2 0.03 0.27 0.07 o 1 3 2 113.24 123.83 1.16 o 2 3 2 348.67 377.57 4.72 o 3 3 2 208.94 228.30 2.05 o 4 3 2 239.99 232.34 2.92 o 5 3 2 515.59 511.17 8.03 o 6 3 2 85.31 90.51 1.15 o 7 3 2 1.28 0.71 0.36 o 8 3 2 33.19 36.25 1.62 o -8 4 2 0.60 1.16 0.58 o -7 4 2 13.38 19.05 0.66 o -6 4 2 186.26 182.07 2.79 o -5 4 2 401.18 402.55 5.99 o -4 4 2 4.02 3.27 1.10 o -3 4 2 398.50 403.96 2.71 o -2 4 2 53.18 56.80 0.88 o -1 4 2 729.15 745.97 6.52 o 0 4 2 45.16 47.86 0.57 o 1 4 2 435.06 474.99 3.57 o 2 4 2 433.91 457.98 4.42 o 3 4 2 110.92 100.79 0.91 o 4 4 2 71.91 74.96 0.75 o 5 4 2 142.41 127.16 2.03 o 6 4 2 97.45 104.47 2.15 o 7 4 2 0.93 0.79 0.36 o 8 4 2 0.67 -0.58 0.58 o -7 5 2 13.71 15.20 0.57 o -6 5 2 25.68 26.52 0.74 o -5 5 2 49.53 44.92 1.57 o -4 5 2 99.61 99.32 1.63 o -3 5 2 0.05 0.23 0.25 o -2 5 2 0.56 0.18 0.29 o -1 5 2 13.40 12.32 0.35 o 0 5 2 189.45 192.43 3.29 o 1 5 2 1.32 1.82 0.47 o 2 5 2 2.89 4.96 0.25 o 3 5 2 3.69 3.55 0.23 o 4 5 2 2.68 2.91 0.58 o 5 5 2 4.19 5.51 1.33 o 6 5 2 19.39 15.20 1.86 o 7 5 2 13.88 10.50 0.61 o -7 6 2 5.44 2.67 0.70 o -6 6 2 0.18 0.34 1.16 o -5 6 2 647.12 659.80 6.64 o -4 6 2 93.85 93.16 1.19 o -3 6 2 6.19 5.29 0.36 o -2 6 2 111.13 113.65 1.23 o -1 6 2 383.55 408.05 7.23 o 0 6 2 0.29 0.41 0.16 o 1 6 2 18.62 18.23 0.32 o 2 6 2 173.01 165.46 2.01 o 3 6 2 0.47 1.16 0.46 o 4 6 2 25.83 27.01 0.87 o 5 6 2 35.54 37.09 3.25 o 6 6 2 79.35 79.58 1.23 o -6 7 2 0.03 -0.31 0.36 o -5 7 2 3.37 4.34 0.49 o -4 7 2 6.49 6.16 0.64 o -3 7 2 0.62 0.38 0.58 o -2 7 2 4.00 3.88 0.36 o -1 7 2 11.71 10.48 0.39 o 0 7 2 42.22 42.05 0.66 o 1 7 2 13.98 14.06 0.80 o 2 7 2 14.89 12.78 0.95 o 3 7 2 11.40 12.19 0.49 o 4 7 2 79.77 80.68 2.03 o 5 7 2 118.34 116.23 2.09 o -5 8 2 3.17 1.62 0.58 o -4 8 2 19.03 17.93 1.74 o -3 8 2 222.72 236.83 4.94 o -2 8 2 27.38 30.68 1.62 o -1 8 2 5.63 7.72 2.38 o 0 8 2 0.10 -0.01 0.44 o 1 8 2 10.13 9.51 1.22 o 2 8 2 24.38 23.29 1.80 o 3 8 2 79.39 80.75 1.15 o 4 8 2 9.52 10.49 1.28 o 5 8 2 90.74 103.56 2.09 o -3 9 2 43.08 41.80 0.90 o -2 9 2 25.55 26.68 1.22 o -1 9 2 13.95 13.58 0.81 o 0 9 2 8.24 9.05 0.70 o 1 9 2 7.04 7.43 0.70 o 2 9 2 5.78 7.20 0.70 o 3 9 2 57.81 59.03 1.07 o 4 9 2 16.99 16.48 0.93 o -1 10 2 15.17 14.86 0.93 o -8 1 3 56.54 51.54 1.28 o -7 1 3 236.77 204.81 10.17 o -6 1 3 149.84 156.92 1.28 o -5 1 3 349.48 333.30 2.28 o -4 1 3 185.43 189.02 1.55 o -3 1 3 1419.64 1514.64 11.57 o -2 1 3 280.00 271.95 2.92 o -1 1 3 130.75 128.05 1.97 o 0 1 3 1246.38 1241.27 12.85 o 1 1 3 7754.07 7950.74 46.08 o 2 1 3 17.37 22.18 0.35 o 3 1 3 182.04 186.92 1.56 o 4 1 3 12.25 26.72 0.70 o 5 1 3 0.61 0.09 0.17 o 6 1 3 1.98 0.85 0.26 o 7 1 3 3.82 3.83 0.30 o 8 1 3 14.41 16.36 0.81 o -8 2 3 5.01 9.52 0.70 o -7 2 3 2.45 1.89 0.33 o -6 2 3 110.12 101.07 2.07 o -5 2 3 65.52 66.33 1.74 o -4 2 3 35.49 36.59 0.79 o -3 2 3 330.91 358.08 4.05 o -2 2 3 765.33 773.42 11.73 o -1 2 3 227.48 226.54 1.61 o 0 2 3 17387.23 18481.22 338.04 o 1 2 3 1.09 1.26 0.25 o 2 2 3 67.33 67.17 0.69 o 3 2 3 165.77 171.68 1.04 o 4 2 3 708.03 696.69 4.89 o 5 2 3 347.34 347.94 2.45 o 6 2 3 162.24 143.01 1.56 o 7 2 3 77.20 71.65 1.63 o 8 2 3 5.27 3.87 0.69 o -8 3 3 22.47 21.47 0.93 o -7 3 3 5.97 6.91 0.58 o -6 3 3 5.30 4.99 0.31 o -5 3 3 39.73 35.46 0.92 o -4 3 3 46.87 45.54 0.57 o -3 3 3 34.52 35.37 0.70 o -2 3 3 416.35 420.15 4.21 o -1 3 3 367.54 398.85 3.64 o 0 3 3 599.06 597.58 3.14 o 1 3 3 421.43 453.76 10.61 o 2 3 3 199.91 230.37 3.97 o 3 3 3 132.41 140.69 1.56 o 4 3 3 326.93 335.08 2.45 o 5 3 3 487.31 473.35 3.64 o 6 3 3 51.83 54.87 0.99 o 7 3 3 103.71 91.90 1.27 o 8 3 3 8.35 7.66 0.53 o -8 4 3 3.41 1.62 0.58 o -7 4 3 0.04 1.03 0.36 o -6 4 3 207.51 206.77 5.29 o -5 4 3 4.03 5.94 0.47 o -4 4 3 1.37 1.72 0.22 o -3 4 3 548.20 552.50 8.85 o -2 4 3 1508.45 1540.51 14.52 o -1 4 3 16.10 11.76 0.20 o 0 4 3 155.52 172.45 1.08 o 1 4 3 10.56 11.62 0.30 o 2 4 3 535.88 566.82 4.79 o 3 4 3 34.79 39.96 0.69 o 4 4 3 106.72 104.84 3.14 o 5 4 3 1.01 0.13 0.29 o 6 4 3 2.66 2.53 0.36 o 7 4 3 0.05 0.41 0.33 o 8 4 3 2.96 4.53 0.81 o -7 5 3 2.45 1.26 0.36 o -6 5 3 102.61 102.41 1.31 o -5 5 3 208.36 214.93 4.82 o -4 5 3 30.45 33.11 1.80 o -3 5 3 72.79 79.72 1.27 o -2 5 3 22.93 20.42 0.38 o -1 5 3 365.25 373.86 3.41 o 0 5 3 60.21 63.98 0.51 o 1 5 3 545.47 569.53 3.98 o 2 5 3 26.45 28.35 0.35 o 3 5 3 66.84 70.36 0.79 o 4 5 3 38.70 36.91 0.66 o 5 5 3 48.41 45.70 0.99 o 6 5 3 0.73 1.73 0.36 o 7 5 3 2.78 2.61 0.49 o -7 6 3 31.76 27.74 1.16 o -6 6 3 99.55 104.92 1.45 o -5 6 3 64.83 65.96 3.02 o -4 6 3 0.02 1.28 1.62 o -3 6 3 109.47 109.97 1.27 o -2 6 3 35.65 34.47 1.28 o -1 6 3 6.68 7.32 0.46 o 0 6 3 22.05 21.59 0.52 o 1 6 3 15.45 13.73 0.29 o 2 6 3 0.07 0.08 0.23 o 3 6 3 475.49 485.01 13.38 o 4 6 3 82.71 84.03 1.57 o 5 6 3 71.14 76.27 1.15 o 6 6 3 91.12 84.14 2.50 o -6 7 3 10.91 10.26 0.70 o -5 7 3 71.96 72.00 2.50 o -4 7 3 145.84 151.37 2.44 o -3 7 3 51.29 50.31 1.51 o -2 7 3 13.46 14.00 0.52 o -1 7 3 3.59 2.82 0.28 o 0 7 3 38.65 38.16 0.54 o 1 7 3 34.11 32.88 0.54 o 2 7 3 12.24 12.93 0.78 o 3 7 3 52.82 54.15 0.90 o 4 7 3 18.21 17.47 0.57 o 5 7 3 32.78 29.60 1.04 o -5 8 3 0.08 0.93 0.58 o -4 8 3 20.62 22.25 1.16 o -3 8 3 78.99 76.01 1.45 o -2 8 3 169.79 177.54 3.14 o -1 8 3 16.88 18.45 0.57 o 0 8 3 0.46 2.19 0.70 o 1 8 3 94.71 91.50 1.15 o 2 8 3 1.81 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