#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:51:00 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181301 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/79/2237961.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_2237961_Fobs loop_ _publ_author_name 'Matviiuk, Tetiana' 'Baltas, Michel' 'Voitenko, Zoia' 'Gorichko, Marian' 'Lherbet, Christian' _publ_section_title ; 2-(9H-Fluoren-9-yl)-4-(4-fluoroanilino)-4-oxobutanoic acid ; _journal_coeditor_code MW2107 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o963 _journal_volume 69 _journal_year 2013 _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 90.494 _cell_angle_gamma 90.000 _cell_length_a 10.2048 _cell_length_b 18.5170 _cell_length_c 9.6164 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file mw2107Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m4 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.21 _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 2 0 0 1079.01 1086.34 24.33 o 3 0 0 1828.11 1834.01 38.96 o 4 0 0 2.63 13.41 8.83 o 5 0 0 83.38 57.93 16.18 o 6 0 0 158.61 115.15 25.20 o 7 0 0 2392.00 2349.10 86.31 o 8 0 0 1292.15 1304.74 69.05 o 9 0 0 187.37 199.47 43.55 o 10 0 0 625.39 602.23 69.68 o 11 0 0 276.48 253.10 53.24 o 12 0 0 185.30 498.18 124.24 o 1 1 0 967.98 937.91 14.88 o 2 1 0 4055.63 3923.24 48.32 o 3 1 0 14.98 15.92 5.23 o 4 1 0 38.63 43.37 8.16 o 5 1 0 1521.50 1508.74 60.28 o 6 1 0 161.51 216.94 19.21 o 7 1 0 664.17 705.15 56.46 o 8 1 0 30.87 44.40 20.32 o 9 1 0 98.54 120.28 44.64 o 10 1 0 9.67 19.79 23.46 o 11 1 0 69.16 119.70 36.43 o 12 1 0 19.96 12.90 47.02 o 1 2 0 3.32 -3.94 3.94 o 2 2 0 467.19 456.68 12.86 o 3 2 0 377.69 374.45 15.29 o 4 2 0 456.09 485.60 17.88 o 5 2 0 787.08 754.94 56.21 o 6 2 0 196.43 195.19 33.90 o 7 2 0 0.18 21.36 16.83 o 8 2 0 2.52 11.17 16.23 o 9 2 0 93.67 73.39 22.89 o 10 2 0 41.43 35.97 22.76 o 11 2 0 56.51 62.56 27.24 o 12 2 0 9.78 7.90 48.90 o 1 3 0 108.13 122.35 7.82 o 2 3 0 17187.85 16300.88 172.89 o 3 3 0 2839.58 2744.31 40.49 o 4 3 0 405.43 408.41 23.72 o 5 3 0 157.73 130.62 17.58 o 6 3 0 2764.72 2876.85 121.34 o 7 3 0 53.79 44.61 20.11 o 8 3 0 394.55 358.39 46.10 o 9 3 0 25.98 31.52 18.12 o 10 3 0 1.93 6.35 33.08 o 11 3 0 2.91 53.68 26.37 o 12 3 0 12.90 98.78 54.34 o 0 4 0 22563.66 21126.23 357.37 o 1 4 0 15438.61 15204.77 201.86 o 2 4 0 17692.14 17533.68 186.12 o 3 4 0 8345.81 8225.02 94.36 o 4 4 0 4394.28 4596.70 75.55 o 5 4 0 51.74 63.53 14.72 o 6 4 0 0.02 -5.08 13.39 o 7 4 0 35.36 51.28 14.41 o 8 4 0 15.05 31.55 17.11 o 9 4 0 4.17 -7.30 18.67 o 10 4 0 98.00 86.82 22.32 o 11 4 0 4.46 36.76 41.25 o 1 5 0 8730.86 8402.26 109.75 o 2 5 0 822.37 805.73 18.95 o 3 5 0 2477.71 2682.05 42.01 o 4 5 0 0.78 -3.43 10.26 o 5 5 0 149.22 126.78 23.05 o 6 5 0 4.39 15.90 14.92 o 7 5 0 224.17 236.98 42.97 o 8 5 0 225.99 179.86 27.57 o 9 5 0 16.00 35.89 24.93 o 10 5 0 99.06 72.42 28.16 o 11 5 0 18.21 49.34 24.76 o 0 6 0 116.54 124.12 17.69 o 1 6 0 773.56 764.34 25.36 o 2 6 0 1492.24 1475.52 31.15 o 3 6 0 29.77 38.49 10.63 o 4 6 0 7202.59 7331.85 112.08 o 5 6 0 110.39 63.68 15.36 o 6 6 0 104.18 138.91 26.02 o 7 6 0 7.31 16.26 16.29 o 8 6 0 1.01 4.07 17.87 o 9 6 0 54.14 28.49 16.41 o 10 6 0 0.80 2.31 28.19 o 11 6 0 95.74 96.33 24.13 o 1 7 0 3462.33 3391.48 59.52 o 2 7 0 250.37 246.20 14.08 o 3 7 0 107.26 119.13 13.01 o 4 7 0 381.93 442.87 21.27 o 5 7 0 202.38 198.16 17.99 o 6 7 0 3.71 -1.64 15.00 o 7 7 0 75.46 79.16 20.07 o 8 7 0 1063.88 1104.61 47.46 o 9 7 0 14.59 56.43 21.29 o 10 7 0 7.03 -7.35 19.55 o 11 7 0 33.47 33.61 27.13 o 0 8 0 893.51 927.45 46.86 o 1 8 0 475.04 444.97 18.94 o 2 8 0 826.57 786.38 25.43 o 3 8 0 318.11 298.15 17.06 o 4 8 0 202.80 233.89 17.31 o 5 8 0 0.26 5.59 13.76 o 6 8 0 126.05 107.57 23.11 o 7 8 0 19.66 11.23 17.22 o 8 8 0 11.25 -12.67 17.78 o 9 8 0 35.70 36.42 23.25 o 10 8 0 39.39 70.55 40.44 o 11 8 0 6.99 34.84 26.60 o 1 9 0 510.11 590.33 37.94 o 2 9 0 1962.39 2000.42 56.60 o 3 9 0 1398.58 1361.44 47.88 o 4 9 0 335.86 337.97 22.50 o 5 9 0 297.62 337.73 28.30 o 6 9 0 630.30 716.07 48.83 o 7 9 0 75.84 100.57 21.18 o 8 9 0 102.09 111.38 23.34 o 9 9 0 0.39 25.04 25.21 o 10 9 0 80.38 76.71 40.90 o 11 9 0 2.68 8.33 28.49 o 0 10 0 1457.21 1509.80 66.17 o 1 10 0 0.24 -1.09 9.87 o 2 10 0 846.08 914.62 31.39 o 3 10 0 95.45 125.92 14.92 o 4 10 0 186.30 187.07 19.31 o 5 10 0 3.39 25.47 17.16 o 6 10 0 711.12 704.03 41.64 o 7 10 0 77.77 89.96 24.61 o 8 10 0 62.34 74.28 25.82 o 9 10 0 24.46 22.05 37.92 o 10 10 0 35.04 29.95 35.19 o 1 11 0 1027.03 1041.49 34.70 o 2 11 0 6.17 8.27 11.55 o 3 11 0 183.50 203.70 19.79 o 4 11 0 25.88 14.38 13.41 o 5 11 0 173.17 179.24 19.34 o 6 11 0 6.91 2.99 30.11 o 7 11 0 525.58 524.61 40.79 o 8 11 0 3.95 -28.33 28.33 o 9 11 0 56.36 -5.85 28.78 o 10 11 0 3.29 7.06 32.68 o 0 12 0 1536.63 1626.16 74.74 o 1 12 0 0.63 3.95 15.68 o 2 12 0 38.33 51.20 16.99 o 3 12 0 197.63 219.69 20.88 o 4 12 0 40.69 64.93 18.73 o 5 12 0 406.06 420.20 28.46 o 6 12 0 2.76 -17.33 17.33 o 7 12 0 311.35 344.74 53.25 o 8 12 0 36.30 57.10 40.36 o 9 12 0 0.37 8.96 31.88 o 10 12 0 2.42 -19.66 32.09 o 1 13 0 166.95 174.57 24.08 o 2 13 0 167.57 159.46 21.05 o 3 13 0 14.73 22.18 25.42 o 4 13 0 28.37 13.03 18.90 o 5 13 0 3.52 7.38 15.15 o 6 13 0 627.17 709.36 55.87 o 7 13 0 75.58 41.11 34.57 o 8 13 0 108.78 157.76 39.78 o 9 13 0 17.63 -10.26 30.71 o 0 14 0 297.15 279.49 41.25 o 1 14 0 163.05 226.86 27.32 o 2 14 0 35.73 9.06 17.12 o 3 14 0 121.47 151.90 23.08 o 4 14 0 889.26 858.44 56.34 o 5 14 0 0.03 -12.49 19.49 o 6 14 0 145.16 153.72 36.49 o 7 14 0 12.89 2.34 29.76 o 8 14 0 5.15 -6.63 30.92 o 9 14 0 3.24 11.09 33.91 o 1 15 0 394.52 507.59 37.04 o 2 15 0 247.62 268.06 27.17 o 3 15 0 327.70 344.37 25.37 o 4 15 0 0.19 -19.09 19.09 o 5 15 0 3.78 -2.13 27.34 o 6 15 0 3.13 12.99 29.15 o 7 15 0 111.34 67.08 35.72 o 8 15 0 1.51 -29.41 29.41 o 0 16 0 156.55 191.51 42.44 o 1 16 0 12.93 34.98 22.95 o 2 16 0 1370.47 1463.56 52.65 o 3 16 0 178.22 139.40 26.74 o 4 16 0 55.59 63.71 24.13 o 5 16 0 27.35 1.65 33.35 o 6 16 0 8.31 -24.60 43.51 o 7 16 0 0.03 -3.36 44.03 o 8 16 0 26.11 -31.61 31.61 o 1 17 0 40.49 48.90 22.32 o 2 17 0 0.10 -23.95 23.95 o 3 17 0 42.27 69.58 24.51 o 4 17 0 212.65 225.00 40.73 o 5 17 0 1.97 5.15 29.95 o 6 17 0 5.36 -11.96 30.30 o 7 17 0 0.09 -40.13 41.31 o 0 18 0 627.83 552.67 65.98 o 1 18 0 323.07 329.55 57.17 o 2 18 0 9.42 26.03 28.11 o 3 18 0 376.68 391.02 55.12 o 4 18 0 0.16 43.06 42.24 o 5 18 0 61.38 27.97 56.06 o 6 18 0 12.08 -32.76 55.78 o 7 18 0 231.79 289.21 76.52 o 1 19 0 208.81 172.16 105.99 o 2 19 0 304.21 413.77 49.39 o 3 19 0 38.34 -14.70 29.58 o 4 19 0 26.44 28.12 64.66 o 5 19 0 389.34 410.48 52.47 o 6 19 0 40.08 33.10 35.95 o 0 20 0 113.27 271.90 94.01 o 1 20 0 8.61 -38.53 38.53 o 2 20 0 79.12 62.79 41.00 o 3 20 0 16.07 -27.60 35.65 o 4 20 0 38.15 47.35 36.29 o 5 20 0 36.15 79.36 39.93 o 1 21 0 7.65 -28.75 44.54 o 2 21 0 1.57 15.48 49.69 o 3 21 0 312.92 318.31 74.61 o 0 22 0 126.54 106.04 86.34 o -12 1 1 15.85 35.46 45.84 o -11 1 1 271.37 236.47 62.64 o -10 1 1 31.71 49.66 22.92 o -9 1 1 1257.81 1270.60 58.87 o -8 1 1 109.17 138.16 26.06 o -7 1 1 912.04 918.95 44.00 o -6 1 1 6.38 -1.10 14.63 o -5 1 1 60.81 71.89 11.85 o -4 1 1 40.55 59.69 9.98 o -3 1 1 45.43 34.43 10.06 o -2 1 1 9242.53 8777.13 101.23 o -1 1 1 3826.54 3591.92 43.64 o 0 1 1 4591.75 4367.69 61.84 o 2 1 1 4849.44 4567.32 66.97 o 3 1 1 814.03 786.56 21.50 o 4 1 1 190.64 222.23 15.68 o 5 1 1 1011.57 1126.82 36.67 o 6 1 1 20.58 24.70 16.80 o 7 1 1 189.42 200.60 22.14 o 8 1 1 159.35 162.86 25.40 o 9 1 1 182.87 120.23 25.07 o 10 1 1 19.64 9.55 42.51 o 11 1 1 20.30 54.11 20.90 o 12 1 1 22.76 89.60 26.57 o -12 2 1 7.41 84.83 52.00 o -11 2 1 74.13 106.17 51.70 o -10 2 1 15.67 24.65 22.35 o -9 2 1 99.71 88.16 41.30 o -8 2 1 960.16 917.11 48.52 o -7 2 1 7.34 -4.83 13.30 o -6 2 1 339.11 401.11 47.24 o -5 2 1 158.24 168.89 27.42 o -4 2 1 1596.27 1612.05 30.65 o -3 2 1 144.54 126.26 10.20 o -2 2 1 177.51 162.15 8.56 o -1 2 1 2736.99 2695.26 33.31 o 0 2 1 2076.60 1973.68 29.68 o 1 2 1 199.99 185.20 7.60 o 2 2 1 14425.64 13615.72 158.95 o 3 2 1 35.21 31.26 8.28 o 4 2 1 232.73 228.03 16.60 o 5 2 1 267.17 329.48 23.30 o 6 2 1 658.67 644.35 32.45 o 7 2 1 0.71 4.88 16.94 o 8 2 1 1214.10 1088.01 46.26 o 9 2 1 320.59 277.60 30.62 o 10 2 1 519.45 507.72 43.27 o 11 2 1 96.57 110.16 23.24 o 12 2 1 8.63 64.47 35.93 o -11 3 1 160.44 128.65 91.08 o -10 3 1 13.35 13.85 21.54 o -9 3 1 26.64 52.39 21.40 o -8 3 1 16.02 20.00 17.85 o -7 3 1 39.40 49.29 17.10 o -6 3 1 924.14 1040.74 36.95 o -5 3 1 64.40 105.12 13.68 o -4 3 1 1789.52 1929.44 34.97 o -3 3 1 2691.92 2601.33 40.78 o -2 3 1 12623.37 12161.42 211.61 o -1 3 1 455.51 466.07 12.60 o 0 3 1 837.12 858.75 16.12 o 1 3 1 7996.37 7624.39 116.44 o 2 3 1 5142.68 4924.71 62.81 o 3 3 1 2215.01 2109.99 39.84 o 4 3 1 739.15 746.99 26.02 o 5 3 1 185.65 214.07 20.15 o 6 3 1 2200.45 2257.98 103.79 o 7 3 1 186.66 180.21 24.04 o 8 3 1 280.06 299.16 29.47 o 9 3 1 2.28 -10.43 17.52 o 10 3 1 0.00 39.89 23.20 o 11 3 1 1.94 35.53 21.53 o -11 4 1 185.33 196.79 44.16 o -10 4 1 2.06 3.91 32.06 o -9 4 1 3.75 14.87 19.42 o -8 4 1 311.83 282.08 28.05 o -7 4 1 109.64 129.34 27.05 o -6 4 1 231.73 230.63 21.99 o -5 4 1 195.19 186.69 18.74 o -4 4 1 3905.83 3876.25 61.67 o -3 4 1 3327.24 3308.83 48.54 o -2 4 1 11209.84 10940.54 132.65 o -1 4 1 3243.01 3138.14 42.18 o 0 4 1 369.33 383.36 18.03 o 1 4 1 6626.73 6375.06 98.42 o 2 4 1 1789.47 1681.35 32.19 o 3 4 1 1988.44 1974.93 34.67 o 4 4 1 1751.69 1879.81 60.61 o 5 4 1 336.52 318.22 20.59 o 6 4 1 20.20 32.02 15.92 o 7 4 1 4.43 22.23 19.65 o 8 4 1 1299.01 1241.62 55.03 o 9 4 1 4.89 14.46 20.05 o 10 4 1 30.89 16.28 19.30 o 11 4 1 18.35 20.74 38.14 o -11 5 1 71.71 57.22 37.24 o -10 5 1 452.69 439.87 36.95 o -9 5 1 0.01 -0.29 23.88 o -8 5 1 34.37 41.58 19.28 o -7 5 1 40.67 16.68 16.40 o -6 5 1 537.00 547.96 42.63 o -5 5 1 12.80 5.26 12.54 o -4 5 1 1.20 2.27 10.66 o -3 5 1 392.77 405.16 16.42 o -2 5 1 302.00 318.06 13.60 o -1 5 1 455.08 428.92 16.97 o 0 5 1 408.83 364.60 18.43 o 1 5 1 3951.47 3778.08 89.62 o 2 5 1 13512.55 13388.77 193.30 o 3 5 1 146.31 171.89 11.45 o 4 5 1 1721.41 1662.59 34.31 o 5 5 1 2.75 -2.48 11.33 o 6 5 1 427.76 459.16 32.31 o 7 5 1 174.37 206.55 24.32 o 8 5 1 53.82 26.77 19.77 o 9 5 1 4.83 24.39 20.86 o 10 5 1 55.27 42.63 25.82 o 11 5 1 74.29 109.45 25.24 o -11 6 1 66.10 66.76 69.09 o -10 6 1 0.11 22.08 23.55 o -9 6 1 199.43 191.51 29.09 o -8 6 1 201.64 215.15 26.56 o -7 6 1 38.07 36.79 18.11 o -6 6 1 412.30 379.22 28.45 o -5 6 1 961.69 988.12 38.90 o -4 6 1 4187.24 4170.09 78.44 o -3 6 1 48.61 45.78 14.17 o -2 6 1 3.30 -3.56 8.54 o -1 6 1 1281.07 1207.24 26.43 o 0 6 1 530.13 528.75 17.65 o 1 6 1 165.87 183.33 12.48 o 2 6 1 505.68 503.36 14.62 o 3 6 1 2165.80 2196.03 43.80 o 4 6 1 1789.26 1737.70 36.84 o 5 6 1 1972.62 2109.36 49.17 o 6 6 1 244.88 257.39 23.00 o 7 6 1 0.08 -5.97 15.74 o 8 6 1 170.41 233.97 27.07 o 9 6 1 299.47 304.41 31.20 o 10 6 1 15.40 15.21 25.17 o 11 6 1 12.42 -8.68 29.36 o -11 7 1 38.66 139.62 53.26 o -10 7 1 58.06 39.39 24.90 o -9 7 1 50.60 49.96 21.88 o -8 7 1 7.01 15.07 18.67 o -7 7 1 0.01 15.62 16.86 o -6 7 1 471.23 532.59 33.94 o -5 7 1 4149.33 4092.58 98.21 o -4 7 1 1200.02 1112.21 32.43 o -3 7 1 270.60 307.28 20.35 o -2 7 1 1237.16 1253.33 40.84 o -1 7 1 44.75 56.25 10.84 o 0 7 1 639.18 600.98 19.21 o 1 7 1 102.80 136.04 10.59 o 2 7 1 2912.41 3048.30 61.77 o 3 7 1 1597.63 1633.71 32.00 o 4 7 1 1697.56 1745.45 52.51 o 5 7 1 286.40 309.26 19.77 o 6 7 1 62.96 52.68 27.71 o 7 7 1 11.90 31.21 17.83 o 8 7 1 401.88 502.55 35.25 o 9 7 1 4.63 22.54 23.73 o 10 7 1 27.46 50.82 30.36 o 11 7 1 66.29 90.75 57.39 o -11 8 1 51.31 136.81 51.56 o -10 8 1 7.50 8.82 23.85 o -9 8 1 4.03 7.19 20.38 o -8 8 1 696.80 709.70 71.01 o -7 8 1 429.98 442.29 35.05 o -6 8 1 730.82 742.36 38.17 o -5 8 1 592.71 631.04 31.43 o -4 8 1 286.75 268.13 21.62 o -3 8 1 1380.69 1322.73 37.57 o -2 8 1 883.97 859.14 26.61 o -1 8 1 1349.36 1339.00 36.97 o 0 8 1 1298.44 1293.64 30.16 o 1 8 1 40.89 48.20 9.01 o 2 8 1 5818.26 5893.84 145.16 o 3 8 1 562.87 569.07 18.14 o 4 8 1 721.57 738.29 25.75 o 5 8 1 416.35 447.15 26.14 o 6 8 1 8.03 -1.38 14.45 o 7 8 1 359.45 409.90 73.85 o 8 8 1 689.02 699.43 56.59 o 9 8 1 295.66 320.22 36.57 o 10 8 1 366.50 413.19 43.38 o 11 8 1 16.61 45.65 34.19 o -11 9 1 2.30 47.38 48.47 o -10 9 1 32.71 14.02 24.01 o -9 9 1 201.58 218.21 32.51 o -8 9 1 28.27 27.26 17.75 o -7 9 1 1381.49 1357.44 52.25 o -6 9 1 1700.42 1711.76 51.95 o -5 9 1 70.08 37.69 16.34 o -4 9 1 126.74 121.57 17.85 o -3 9 1 0.05 -2.49 12.37 o -2 9 1 45.68 52.08 15.74 o -1 9 1 638.40 636.28 28.54 o 0 9 1 500.63 535.09 29.20 o 1 9 1 522.40 514.42 19.36 o 2 9 1 2887.81 2733.68 75.63 o 3 9 1 5964.10 5888.66 97.19 o 4 9 1 521.96 527.09 28.20 o 5 9 1 18.06 0.06 22.23 o 6 9 1 650.89 693.12 40.00 o 7 9 1 1.70 -4.19 19.12 o 8 9 1 29.35 37.02 23.26 o 9 9 1 105.03 128.38 28.53 o 10 9 1 7.23 11.17 31.02 o 11 9 1 0.08 -38.91 43.22 o -10 10 1 7.50 20.15 25.56 o -9 10 1 181.15 206.70 32.56 o -8 10 1 116.35 114.91 22.69 o -7 10 1 338.36 296.28 32.99 o -6 10 1 5.16 10.92 18.73 o -5 10 1 72.86 68.79 18.06 o -4 10 1 22.98 25.66 14.59 o -3 10 1 1401.56 1492.82 42.69 o -2 10 1 4.41 5.61 18.38 o -1 10 1 1.09 -2.72 14.46 o 0 10 1 1943.19 1896.42 47.01 o 1 10 1 89.99 77.71 12.54 o 2 10 1 147.86 120.35 18.85 o 3 10 1 560.18 639.25 26.88 o 4 10 1 1111.15 1061.42 27.31 o 5 10 1 47.36 35.77 13.19 o 6 10 1 353.32 346.25 26.52 o 7 10 1 0.53 -5.76 19.63 o 8 10 1 292.16 293.73 35.37 o 9 10 1 117.22 141.50 38.21 o 10 10 1 6.65 -23.99 31.26 o -10 11 1 18.28 -13.01 55.08 o -9 11 1 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