#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205123.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_2205123_Fobs loop_ _publ_author_name 'Karas, Michael' 'Fournier, Isabelle' 'Bolte, Michael' _publ_section_title ; 2-Cyano-3-(4-hydroxyphenyl)acrylic acid ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o383 _journal_page_last o384 _journal_volume 61 _journal_year 2005 _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 93.890 _cell_angle_gamma 90.000 _cell_length_a 5.8182 _cell_length_b 9.5061 _cell_length_c 15.4610 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.7404 _[local]_cod_data_source_file nc6017Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ka1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.89 _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 2507.83 2347.05 17.08 o 2 0 0 552.33 513.66 2.72 o 3 0 0 196.57 211.61 1.56 o 4 0 0 142.86 158.15 1.27 o 5 0 0 1.68 0.92 0.26 o 6 0 0 201.45 202.45 2.89 o 7 0 0 0.80 0.98 0.51 o 1 1 0 4068.94 3895.70 13.32 o 2 1 0 977.36 930.74 6.76 o 3 1 0 753.85 770.63 5.67 o 4 1 0 11.49 10.09 0.23 o 5 1 0 0.01 0.27 0.17 o 6 1 0 163.92 163.50 1.70 o 7 1 0 38.80 35.48 0.61 o 0 2 0 59.92 58.80 0.50 o 1 2 0 221.89 251.08 1.87 o 2 2 0 1910.68 2005.34 19.29 o 3 2 0 43.14 51.03 0.33 o 4 2 0 657.94 696.51 4.11 o 5 2 0 18.87 18.05 0.34 o 6 2 0 96.97 91.37 1.07 o 7 2 0 18.18 18.63 0.50 o 1 3 0 2310.78 2404.18 23.32 o 2 3 0 1318.75 1468.92 9.62 o 3 3 0 337.48 389.72 2.62 o 4 3 0 48.65 49.28 0.56 o 5 3 0 275.07 274.36 2.37 o 6 3 0 255.36 253.06 2.52 o 7 3 0 10.93 10.89 0.44 o 0 4 0 41.86 31.87 0.46 o 1 4 0 96.10 104.88 1.20 o 2 4 0 33.40 34.33 0.38 o 3 4 0 46.74 45.12 0.51 o 4 4 0 40.16 40.06 0.52 o 5 4 0 91.60 92.22 0.96 o 6 4 0 12.37 12.42 0.50 o 7 4 0 0.03 -0.41 0.45 o 1 5 0 1177.18 1216.12 8.81 o 2 5 0 110.57 125.76 1.11 o 3 5 0 263.93 258.81 1.87 o 4 5 0 416.75 415.66 3.50 o 5 5 0 43.36 44.36 0.66 o 6 5 0 10.76 10.08 0.38 o 0 6 0 172.65 211.20 2.59 o 1 6 0 220.17 205.80 1.29 o 2 6 0 1.44 0.59 0.20 o 3 6 0 5.03 4.13 0.28 o 4 6 0 0.22 1.30 0.24 o 5 6 0 14.91 11.87 0.48 o 6 6 0 19.35 19.44 0.50 o 1 7 0 26.41 25.51 0.40 o 2 7 0 0.00 0.20 0.23 o 3 7 0 788.72 781.51 4.48 o 4 7 0 26.21 21.05 0.52 o 5 7 0 1.31 0.68 0.29 o 6 7 0 2.10 1.06 0.38 o 0 8 0 680.02 614.00 6.25 o 1 8 0 11.05 9.64 0.65 o 2 8 0 1.12 0.56 0.34 o 3 8 0 27.82 32.49 0.64 o 4 8 0 0.32 0.29 0.29 o 5 8 0 147.48 157.46 1.85 o 6 8 0 7.89 7.58 1.23 o 1 9 0 106.03 99.02 1.92 o 2 9 0 12.31 8.61 0.52 o 3 9 0 5.39 7.18 0.49 o 4 9 0 9.99 10.61 0.56 o 5 9 0 87.80 97.66 2.39 o 0 10 0 26.19 20.46 9.93 o 1 10 0 0.33 0.11 0.44 o 2 10 0 8.95 9.53 0.73 o 3 10 0 16.57 14.38 0.76 o 4 10 0 3.82 3.57 0.64 o 1 11 0 57.20 59.50 2.03 o 2 11 0 0.18 0.81 0.53 o 3 11 0 2.60 4.26 0.91 o 1 12 0 49.88 50.46 13.06 o 2 12 0 9.78 9.25 1.52 o -7 1 1 17.01 14.96 0.42 o -6 1 1 206.17 218.94 2.41 o -5 1 1 18.59 18.92 0.39 o -4 1 1 172.54 160.09 1.11 o -3 1 1 572.24 660.18 4.40 o -2 1 1 2500.52 2497.00 17.99 o -1 1 1 335.20 325.39 2.48 o 0 1 1 574.84 547.05 1.78 o 1 1 1 2980.93 2779.49 17.90 o 2 1 1 14.74 15.84 0.17 o 3 1 1 294.78 296.60 1.55 o 4 1 1 12.69 12.32 0.27 o 5 1 1 24.17 23.35 0.43 o 6 1 1 28.91 27.49 0.52 o 7 1 1 2.58 2.64 0.42 o -7 2 1 27.83 26.46 0.53 o -6 2 1 1.90 1.38 0.23 o -5 2 1 356.56 363.98 3.03 o -4 2 1 110.85 126.22 1.08 o -3 2 1 32.33 28.21 0.27 o -2 2 1 429.43 417.60 2.34 o -1 2 1 241.24 263.30 1.65 o 0 2 1 1056.49 1047.49 6.45 o 1 2 1 726.17 676.62 5.25 o 2 2 1 496.16 524.39 4.06 o 3 2 1 191.97 192.42 1.18 o 4 2 1 0.35 0.71 0.16 o 5 2 1 32.40 32.20 0.47 o 6 2 1 147.04 147.59 1.59 o 7 2 1 37.55 38.67 0.70 o -7 3 1 1.75 2.04 0.29 o -6 3 1 2.79 2.61 0.28 o -5 3 1 128.29 139.22 1.29 o -4 3 1 67.83 66.17 0.66 o -3 3 1 74.35 76.22 0.63 o -2 3 1 2900.57 3022.22 14.37 o -1 3 1 1050.51 1041.04 4.61 o 0 3 1 156.16 160.07 0.74 o 1 3 1 85.39 89.92 0.71 o 2 3 1 535.01 522.55 4.97 o 3 3 1 334.08 351.04 2.27 o 4 3 1 36.76 36.40 0.47 o 5 3 1 17.81 16.51 0.51 o 6 3 1 15.60 17.49 0.46 o 7 3 1 11.53 9.09 0.45 o -7 4 1 24.10 23.93 0.85 o -6 4 1 1.20 1.05 0.27 o -5 4 1 0.04 0.56 0.22 o -4 4 1 1028.64 1042.79 8.39 o -3 4 1 91.44 103.87 0.90 o -2 4 1 578.99 591.97 5.44 o -1 4 1 229.99 277.24 1.55 o 0 4 1 48.73 47.22 0.45 o 1 4 1 1481.55 1646.96 7.57 o 2 4 1 312.51 324.65 3.08 o 3 4 1 15.22 12.67 0.29 o 4 4 1 44.47 46.60 0.65 o 5 4 1 0.71 0.31 0.21 o 6 4 1 80.35 76.90 1.05 o 7 4 1 3.84 5.47 0.68 o -6 5 1 38.97 40.08 0.61 o -5 5 1 156.77 161.91 1.53 o -4 5 1 57.12 58.00 0.68 o -3 5 1 94.84 82.76 0.80 o -2 5 1 777.53 826.26 4.01 o -1 5 1 6.21 9.82 0.20 o 0 5 1 392.52 423.31 3.01 o 1 5 1 437.22 475.85 2.19 o 2 5 1 517.21 563.41 8.65 o 3 5 1 73.18 71.13 0.83 o 4 5 1 345.65 338.20 3.10 o 5 5 1 148.60 146.56 1.43 o 6 5 1 12.73 12.68 0.42 o -6 6 1 21.19 20.95 0.49 o -5 6 1 1.86 1.99 0.35 o -4 6 1 42.42 39.91 0.57 o -3 6 1 723.21 725.25 4.43 o -2 6 1 364.83 356.16 3.14 o -1 6 1 203.63 190.93 1.41 o 0 6 1 14.75 18.56 0.31 o 1 6 1 90.54 90.36 0.70 o 2 6 1 18.96 17.19 0.38 o 3 6 1 126.55 127.43 1.15 o 4 6 1 70.36 69.10 0.82 o 5 6 1 229.72 223.83 2.07 o 6 6 1 2.20 2.41 0.33 o -6 7 1 14.48 13.76 0.48 o -5 7 1 1.68 0.41 0.30 o -4 7 1 28.58 25.45 0.50 o -3 7 1 108.85 95.94 1.05 o -2 7 1 224.19 226.53 2.50 o -1 7 1 0.34 -0.17 0.27 o 0 7 1 138.28 147.68 1.91 o 1 7 1 20.88 19.60 0.37 o 2 7 1 229.73 236.60 1.92 o 3 7 1 205.69 206.28 2.07 o 4 7 1 404.12 403.82 3.48 o 5 7 1 0.85 0.78 0.30 o 6 7 1 25.43 25.18 0.83 o -6 8 1 5.78 7.25 1.66 o -5 8 1 6.26 7.67 0.43 o -4 8 1 0.30 0.22 0.28 o -3 8 1 5.22 4.99 0.36 o -2 8 1 13.21 16.87 0.60 o -1 8 1 21.03 24.85 0.89 o 0 8 1 58.87 51.03 1.31 o 1 8 1 1291.99 1176.88 12.15 o 2 8 1 174.21 149.02 1.78 o 3 8 1 27.07 30.58 0.78 o 4 8 1 88.20 82.61 1.15 o 5 8 1 48.16 56.05 0.95 o 6 8 1 30.01 34.55 2.29 o -5 9 1 32.64 31.05 1.33 o -4 9 1 0.42 0.53 0.38 o -3 9 1 2.19 0.75 0.36 o -2 9 1 2.54 1.80 0.54 o -1 9 1 2.49 1.44 0.48 o 0 9 1 97.21 77.92 1.40 o 1 9 1 91.32 87.94 1.32 o 2 9 1 350.83 326.51 2.89 o 3 9 1 69.64 81.35 1.21 o 4 9 1 13.32 13.38 0.62 o 5 9 1 23.41 24.18 1.48 o -4 10 1 11.94 13.52 0.79 o -3 10 1 18.84 22.56 0.81 o -2 10 1 18.65 21.31 0.83 o -1 10 1 82.43 83.45 1.42 o 0 10 1 0.79 0.92 0.58 o 1 10 1 8.85 8.14 0.64 o 2 10 1 8.32 7.80 0.58 o 3 10 1 43.55 42.27 1.05 o 4 10 1 3.67 3.68 0.70 o -3 11 1 5.44 9.15 0.99 o -2 11 1 21.62 28.87 0.93 o -1 11 1 2.57 1.41 0.59 o 1 11 1 31.11 28.28 1.08 o 2 11 1 1.27 0.42 0.53 o 3 11 1 19.45 22.96 1.05 o -2 12 1 9.35 14.72 1.71 o -1 12 1 5.72 8.23 1.18 o 1 12 1 18.07 24.86 2.06 o 2 12 1 4.18 7.46 1.45 o -7 0 2 9.50 10.21 0.49 o -6 0 2 1010.50 976.81 12.64 o -5 0 2 425.15 386.45 5.10 o -4 0 2 198.32 190.45 1.76 o -3 0 2 70.01 62.06 0.57 o -2 0 2 772.01 849.13 4.87 o -1 0 2 360.10 383.01 3.47 o 0 0 2 4.77 1.93 0.19 o 1 0 2 300.52 296.93 1.96 o 2 0 2 53.91 49.21 0.62 o 3 0 2 268.06 310.80 5.11 o 4 0 2 4.51 4.59 0.27 o 5 0 2 27.53 29.97 0.72 o 6 0 2 284.50 283.78 4.00 o 7 0 2 399.41 409.54 5.66 o -7 1 2 3.51 2.51 0.26 o -6 1 2 224.36 211.46 2.08 o -5 1 2 81.19 86.64 0.93 o -4 1 2 7.50 6.74 0.19 o -3 1 2 760.46 823.36 4.70 o -2 1 2 628.97 625.70 6.71 o -1 1 2 417.86 398.88 4.17 o 0 1 2 123.43 118.41 0.53 o 1 1 2 579.75 580.52 5.24 o 2 1 2 53.58 53.09 0.44 o 3 1 2 351.67 359.63 2.08 o 4 1 2 218.76 232.32 1.59 o 5 1 2 1.59 1.00 0.31 o 6 1 2 20.99 20.37 0.48 o 7 1 2 67.22 63.71 0.93 o -7 2 2 5.03 4.40 0.40 o -6 2 2 26.56 23.39 0.41 o -5 2 2 285.08 288.79 2.43 o -4 2 2 387.63 390.46 2.18 o -3 2 2 242.43 246.42 1.63 o -2 2 2 1107.07 1175.10 9.61 o -1 2 2 9.08 14.71 0.16 o 0 2 2 10.55 8.24 0.11 o 1 2 2 0.07 0.47 0.07 o 2 2 2 16.36 21.54 0.30 o 3 2 2 235.51 234.86 1.38 o 4 2 2 55.51 56.62 0.60 o 5 2 2 194.55 205.07 1.83 o 6 2 2 104.28 102.85 1.25 o 7 2 2 16.79 17.43 0.54 o -7 3 2 5.47 5.02 0.40 o -6 3 2 11.29 11.36 0.32 o -5 3 2 180.71 179.90 1.60 o -4 3 2 485.34 471.87 3.28 o -3 3 2 30.20 29.07 0.29 o -2 3 2 19.04 18.41 0.22 o -1 3 2 0.39 1.35 0.08 o 0 3 2 2034.22 2067.02 12.17 o 1 3 2 1125.85 1140.97 8.43 o 2 3 2 17.85 18.42 0.23 o 3 3 2 14.08 17.42 0.31 o 4 3 2 66.49 69.03 0.71 o 5 3 2 364.04 366.25 3.12 o 6 3 2 32.01 31.64 0.61 o 7 3 2 3.16 3.36 0.40 o -7 4 2 21.19 23.87 0.76 o -6 4 2 0.03 0.54 0.21 o -5 4 2 4.20 3.23 0.22 o -4 4 2 51.77 50.44 0.61 o -3 4 2 100.14 88.58 0.75 o -2 4 2 51.56 48.09 0.37 o -1 4 2 39.12 40.92 0.34 o 0 4 2 371.00 381.58 2.57 o 1 4 2 332.82 351.25 1.65 o 2 4 2 69.57 63.21 0.59 o 3 4 2 27.36 26.17 0.39 o 4 4 2 25.13 23.90 0.42 o 5 4 2 20.41 20.48 0.50 o 6 4 2 1.01 0.63 0.32 o 7 4 2 0.27 -0.33 0.98 o -6 5 2 5.81 6.72 0.32 o -5 5 2 324.95 307.86 2.66 o -4 5 2 274.67 252.62 2.20 o -3 5 2 18.89 18.26 0.34 o -2 5 2 467.66 464.23 2.07 o -1 5 2 398.18 429.11 2.69 o 0 5 2 64.22 57.15 0.46 o 1 5 2 63.08 58.08 0.44 o 2 5 2 139.28 143.25 0.85 o 3 5 2 256.68 257.60 1.89 o 4 5 2 82.11 80.88 0.89 o 5 5 2 202.38 200.10 1.86 o 6 5 2 114.68 111.42 1.21 o -6 6 2 4.93 3.76 0.32 o -5 6 2 2.55 1.91 0.33 o -4 6 2 109.45 115.75 1.16 o -3 6 2 151.14 145.60 1.28 o -2 6 2 41.85 44.10 0.59 o -1 6 2 31.61 29.28 0.38 o 0 6 2 444.75 442.41 3.40 o 1 6 2 425.28 422.10 2.26 o 2 6 2 15.86 16.76 0.37 o 3 6 2 7.43 7.28 0.30 o 4 6 2 89.46 90.57 1.01 o 5 6 2 65.12 66.20 0.97 o 6 6 2 0.00 0.09 0.34 o -6 7 2 21.13 25.65 0.56 o -5 7 2 38.54 39.18 0.63 o -4 7 2 73.96 71.88 0.86 o -3 7 2 532.23 504.11 3.65 o -2 7 2 63.52 53.50 0.65 o -1 7 2 633.91 565.39 3.16 o 0 7 2 0.03 0.38 0.23 o 1 7 2 9.71 9.19 0.35 o 2 7 2 413.12 385.49 2.86 o 3 7 2 27.43 25.95 0.53 o 4 7 2 246.64 241.54 2.22 o 5 7 2 46.39 44.08 0.77 o 6 7 2 20.28 19.88 1.02 o -6 8 2 18.94 19.23 1.76 o -5 8 2 12.12 12.42 0.49 o -4 8 2 1.06 0.42 0.28 o -3 8 2 113.61 113.24 1.20 o -2 8 2 645.08 563.64 4.11 o -1 8 2 465.72 458.06 4.42 o 0 8 2 326.59 321.57 4.72 o 1 8 2 470.03 463.55 6.39 o 2 8 2 183.37 194.18 2.42 o 3 8 2 564.62 530.65 4.15 o 4 8 2 85.65 88.49 1.22 o 5 8 2 4.99 4.86 0.47 o -5 9 2 8.80 8.90 1.58 o -4 9 2 0.11 0.08 0.35 o -3 9 2 32.66 24.55 0.94 o -2 9 2 196.69 180.07 2.10 o -1 9 2 93.02 88.37 1.68 o 0 9 2 141.81 138.04 1.85 o 1 9 2 95.80 98.90 1.30 o 2 9 2 71.33 67.64 1.07 o 3 9 2 124.78 114.17 1.53 o 4 9 2 11.74 9.01 0.57 o 5 9 2 0.05 0.29 0.87 o -4 10 2 43.92 46.04 1.45 o -3 10 2 11.32 6.46 0.62 o -2 10 2 4.99 3.57 0.62 o -1 10 2 104.33 100.69 1.53 o 0 10 2 10.68 8.21 0.78 o 1 10 2 23.88 21.67 0.89 o 2 10 2 91.22 89.64 1.44 o 3 10 2 11.74 9.76 0.64 o 4 10 2 1.82 0.53 0.56 o -3 11 2 29.39 37.39 3.33 o -2 11 2 9.14 11.92 0.85 o -1 11 2 37.73 37.70 1.00 o 1 11 2 73.58 86.60 1.96 o 2 11 2 45.62 49.91 1.50 o 3 11 2 4.82 6.80 0.77 o -2 12 2 25.89 32.90 3.29 o -1 12 2 0.00 0.36 1.13 o 1 12 2 96.94 109.09 35.04 o 2 12 2 1.54 2.69 1.39 o -7 1 3 0.02 0.23 0.26 o -6 1 3 13.92 15.48 0.38 o -5 1 3 15.52 11.35 0.25 o -4 1 3 110.18 110.49 0.75 o -3 1 3 30.22 25.93 0.21 o -2 1 3 711.54 670.32 4.29 o -1 1 3 25.03 28.44 0.22 o 0 1 3 4097.52 3676.00 31.56 o 1 1 3 285.14 271.45 1.66 o 2 1 3 238.60 238.99 1.40 o 3 1 3 1067.28 1117.10 7.32 o 4 1 3 162.87 184.66 2.20 o 5 1 3 66.10 70.27 1.13 o 6 1 3 26.31 26.56 0.61 o 7 1 3 70.72 72.55 1.02 o -7 2 3 95.88 101.84 1.27 o -6 2 3 30.34 27.64 0.51 o -5 2 3 251.58 231.82 2.13 o -4 2 3 24.70 21.76 0.30 o -3 2 3 13.98 12.48 0.14 o -2 2 3 197.57 196.68 1.18 o -1 2 3 399.58 425.24 2.28 o 0 2 3 916.45 878.15 3.54 o 1 2 3 899.36 962.86 3.49 o 2 2 3 44.80 44.82 0.43 o 3 2 3 82.34 81.67 0.62 o 4 2 3 0.00 0.23 0.18 o 5 2 3 16.09 17.31 0.47 o 6 2 3 202.36 205.73 2.16 o 7 2 3 3.63 2.90 0.41 o -7 3 3 35.99 40.50 0.71 o -6 3 3 31.97 28.56 0.55 o -5 3 3 45.99 49.04 0.62 o -4 3 3 39.40 33.63 0.39 o -3 3 3 0.00 0.23 0.09 o -2 3 3 385.64 387.96 1.64 o -1 3 3 431.27 438.34 2.63 o 0 3 3 51.57 51.77 0.41 o 1 3 3 5.57 6.05 0.14 o 2 3 3 264.24 249.36 1.51 o 3 3 3 910.13 891.67 5.37 o 4 3 3 61.76 62.26 0.80 o 5 3 3 4.43 3.84 0.27 o 6 3 3 56.29 59.87 0.88 o 7 3 3 4.46 5.40 0.75 o -7 4 3 0.78 0.09 0.41 o -6 4 3 7.83 9.96 0.40 o -5 4 3 258.09 243.02 2.11 o -4 4 3 0.95 1.85 0.16 o -3 4 3 84.31 81.66 0.70 o -2 4 3 6.70 11.76 0.17 o -1 4 3 153.49 155.57 0.84 o 0 4 3 868.26 978.94 6.21 o 1 4 3 16.28 13.60 0.19 o 2 4 3 341.91 391.28 2.68 o 3 4 3 185.29 188.67 1.46 o 4 4 3 9.22 11.10 0.34 o 5 4 3 446.54 461.50 3.90 o 6 4 3 0.01 -0.24 0.34 o 7 4 3 1.13 1.15 1.02 o -6 5 3 0.03 0.12 0.30 o -5 5 3 19.63 20.86 0.49 o -4 5 3 381.05 362.03 3.05 o -3 5 3 279.28 253.09 1.90 o -2 5 3 118.52 109.55 0.74 o -1 5 3 813.15 912.31 4.99 o 0 5 3 209.27 225.65 1.28 o 1 5 3 236.30 243.83 1.69 o 2 5 3 42.75 49.63 0.53 o 3 5 3 355.76 382.54 3.37 o 4 5 3 48.42 44.44 0.66 o 5 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