#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200737.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_2200737_Fobs loop_ _publ_author_name 'Pavkovic, Stephen F.' 'Nelson, Derek W.' 'Owens, James R.' _publ_section_title ; 1,1,1,3,3,3-Hexafluoro-2-(4-nitrophenyl)-N-phenylisopropylamine ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o941 _journal_page_last o942 _journal_volume 57 _journal_year 2001 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.900 _cell_angle_gamma 90.000 _cell_length_a 16.9035 _cell_length_b 10.1824 _cell_length_c 17.9710 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.7569 _[local]_cod_data_source_file om6049Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' OM6049 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 405.12 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, 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 0 412.39 508.56 41.82 o 4 0 0 24518.75 24028.00 1711.14 o 6 0 0 1149.57 1460.28 148.25 o 8 0 0 20831.89 22760.52 1631.92 o 10 0 0 6499.63 6650.40 529.78 o 12 0 0 4250.54 4333.32 366.38 o 14 0 0 31.42 95.74 164.63 o 16 0 0 83.24 79.98 138.95 o 18 0 0 277.47 303.90 122.61 o 20 0 0 121.29 39.70 137.20 o 1 1 0 34.40 19.34 15.33 o 3 1 0 945.47 844.38 49.77 o 5 1 0 6135.37 6532.35 333.65 o 7 1 0 4126.16 4331.08 225.53 o 9 1 0 2856.51 3021.67 160.62 o 11 1 0 79.80 64.28 49.70 o 13 1 0 38.34 53.97 52.56 o 15 1 0 4.82 38.97 61.59 o 17 1 0 162.78 164.78 51.08 o 19 1 0 2.51 -60.68 91.81 o 21 1 0 1.36 35.66 77.16 o 0 2 0 164119.27 163529.80 5821.25 o 2 2 0 4523.77 4370.12 224.30 o 4 2 0 1674.24 1582.54 85.93 o 6 2 0 77.52 76.71 27.46 o 8 2 0 7543.68 7811.61 401.46 o 10 2 0 2671.10 2527.29 142.36 o 12 2 0 1153.60 1136.99 80.39 o 14 2 0 83.79 58.01 54.17 o 16 2 0 36.00 82.00 62.41 o 18 2 0 50.04 102.55 67.96 o 20 2 0 3.45 16.35 68.59 o 1 3 0 15735.87 15293.38 772.94 o 3 3 0 4346.36 4367.39 226.95 o 5 3 0 862.88 920.25 54.33 o 7 3 0 1244.69 1189.08 73.22 o 9 3 0 3330.98 3275.81 290.30 o 11 3 0 1004.26 994.98 76.81 o 13 3 0 1060.63 867.24 126.77 o 15 3 0 188.14 167.93 68.76 o 17 3 0 37.01 32.64 55.48 o 19 3 0 14.88 75.80 70.29 o 21 3 0 16.82 27.44 87.84 o 0 4 0 11154.74 11839.00 850.22 o 2 4 0 1541.78 1537.99 86.14 o 4 4 0 49.74 3.32 66.97 o 6 4 0 1014.10 937.24 64.32 o 8 4 0 18.34 29.64 35.55 o 10 4 0 803.88 745.99 60.22 o 12 4 0 0.99 -19.23 77.52 o 14 4 0 18.56 120.61 63.88 o 16 4 0 4.80 10.58 84.36 o 18 4 0 158.33 284.73 74.41 o 20 4 0 20.26 44.80 84.03 o 1 5 0 15.62 44.50 34.41 o 3 5 0 7880.43 8533.96 437.47 o 5 5 0 3506.34 3524.34 188.58 o 7 5 0 5.64 -2.48 44.53 o 9 5 0 712.83 645.07 63.58 o 11 5 0 182.14 175.45 60.47 o 13 5 0 343.41 366.44 71.50 o 15 5 0 20.95 70.53 73.12 o 17 5 0 0.60 -50.12 88.08 o 19 5 0 82.22 82.59 86.48 o 0 6 0 2236.53 2671.34 217.35 o 2 6 0 4544.22 4539.35 239.42 o 4 6 0 1881.35 1728.67 104.14 o 6 6 0 0.15 49.77 83.35 o 8 6 0 424.57 420.94 61.58 o 10 6 0 154.91 133.28 50.47 o 12 6 0 44.19 66.72 59.47 o 14 6 0 37.65 0.21 72.88 o 16 6 0 127.90 137.45 89.06 o 18 6 0 86.18 116.98 83.16 o 1 7 0 0.01 45.14 45.07 o 3 7 0 1.92 -40.27 56.74 o 5 7 0 72.85 88.19 51.30 o 7 7 0 7.38 -21.30 76.76 o 9 7 0 263.87 300.51 67.69 o 11 7 0 6.18 -24.73 72.29 o 13 7 0 22.80 -5.69 64.89 o 15 7 0 3.87 -46.22 87.55 o 17 7 0 4.91 -11.23 89.25 o 0 8 0 1104.41 1176.12 139.64 o 2 8 0 538.39 494.13 69.79 o 4 8 0 417.94 441.74 135.48 o 6 8 0 38.85 83.84 53.24 o 8 8 0 161.75 94.98 88.74 o 10 8 0 175.09 183.93 71.68 o 12 8 0 134.54 149.72 86.55 o 14 8 0 12.84 29.40 71.16 o 16 8 0 3.65 74.13 79.58 o 1 9 0 2738.82 2702.95 168.18 o 3 9 0 1378.51 1228.55 98.02 o 5 9 0 705.54 772.23 84.49 o 7 9 0 408.10 548.84 75.47 o 9 9 0 1.58 -9.25 75.67 o 11 9 0 61.25 -18.50 89.56 o 13 9 0 49.80 11.25 90.94 o 15 9 0 6.68 35.49 88.43 o 0 10 0 149.80 209.01 102.46 o 2 10 0 370.01 374.08 79.66 o 4 10 0 30.66 121.97 74.58 o 6 10 0 102.82 111.79 77.71 o 8 10 0 2.23 51.93 76.54 o 10 10 0 3.35 6.60 81.10 o 12 10 0 1.29 -26.76 89.59 o 14 10 0 20.45 22.59 91.63 o 1 11 0 10.39 35.81 93.24 o 3 11 0 168.44 246.38 67.80 o 5 11 0 165.33 178.91 80.59 o 7 11 0 108.35 132.03 85.70 o 9 11 0 203.89 234.40 89.02 o 11 11 0 0.40 -51.19 105.92 o 0 12 0 5.65 -169.88 169.88 o 2 12 0 4.21 -24.69 93.06 o 4 12 0 87.14 122.96 90.77 o 6 12 0 2.06 2.26 84.56 o 8 12 0 37.19 10.59 93.37 o 1 13 0 9.77 84.80 94.26 o 3 13 0 4.67 -28.44 103.71 o 5 13 0 4.71 35.34 113.25 o -21 1 1 21.18 49.23 80.53 o -19 1 1 1.55 -30.11 80.38 o -17 1 1 119.82 118.95 49.57 o -15 1 1 1.08 -71.92 71.92 o -13 1 1 202.87 83.71 62.75 o -11 1 1 184.58 187.31 41.17 o -9 1 1 9039.88 9458.10 485.35 o -7 1 1 48464.58 50793.13 2565.00 o -5 1 1 50722.84 49571.95 2495.69 o -3 1 1 24585.21 22197.21 1611.59 o -1 1 1 10115.12 10453.36 525.92 o 1 1 1 25343.17 25362.95 1272.79 o 3 1 1 43591.65 41835.75 2102.20 o 5 1 1 5809.59 5685.73 291.73 o 7 1 1 7458.90 7503.17 384.43 o 9 1 1 2353.37 2711.33 145.68 o 11 1 1 4036.31 3871.97 212.30 o 13 1 1 920.69 1040.63 79.38 o 15 1 1 11.10 12.68 58.14 o 17 1 1 2.08 -29.70 60.02 o 19 1 1 8.08 -6.18 78.42 o 21 1 1 6.00 -10.09 90.68 o -20 2 1 2.80 -27.23 82.75 o -18 2 1 23.07 40.33 68.91 o -16 2 1 213.53 164.11 68.40 o -14 2 1 284.27 540.32 56.35 o -12 2 1 274.17 298.41 62.04 o -10 2 1 344.41 340.16 46.63 o -8 2 1 1243.53 1144.03 71.78 o -6 2 1 7265.87 6976.30 357.57 o -4 2 1 285.11 260.11 31.25 o -2 2 1 0.16 36.06 17.28 o 0 2 1 2037.25 1978.01 104.19 o 2 2 1 1963.19 1871.21 99.93 o 4 2 1 33102.24 32608.35 1644.56 o 6 2 1 407.84 475.44 36.84 o 8 2 1 11687.67 11824.84 604.49 o 10 2 1 1.09 5.23 40.09 o 12 2 1 89.60 75.04 47.17 o 14 2 1 153.40 142.28 59.12 o 16 2 1 412.57 302.30 71.41 o 18 2 1 7.43 -12.38 77.45 o 20 2 1 16.69 61.76 73.05 o -21 3 1 1.44 -31.52 97.74 o -19 3 1 102.19 163.02 75.09 o -17 3 1 35.95 -17.09 65.02 o -15 3 1 88.08 109.31 65.21 o -13 3 1 2.76 -51.37 65.65 o -11 3 1 712.53 592.87 74.47 o -9 3 1 32.27 48.79 25.25 o -7 3 1 1046.85 986.38 62.05 o -5 3 1 914.32 799.59 50.31 o -3 3 1 4153.55 3645.72 190.08 o -1 3 1 98.27 94.97 36.93 o 1 3 1 7069.46 6819.73 347.23 o 3 3 1 214.73 229.54 34.89 o 5 3 1 4725.86 4838.03 249.37 o 7 3 1 381.51 452.09 42.69 o 9 3 1 3.19 -26.28 43.37 o 11 3 1 73.80 21.82 53.70 o 13 3 1 2108.77 2088.05 129.90 o 15 3 1 19.56 22.00 61.36 o 17 3 1 79.32 168.92 45.34 o 19 3 1 2.02 23.66 83.77 o -20 4 1 0.18 -24.42 86.28 o -18 4 1 24.96 55.85 76.18 o -16 4 1 1229.46 1036.87 103.82 o -14 4 1 291.77 283.14 62.99 o -12 4 1 694.25 723.92 67.08 o -10 4 1 1.77 18.54 46.39 o -8 4 1 754.19 707.86 58.59 o -6 4 1 11778.60 13047.55 666.29 o -4 4 1 22205.92 22376.65 1133.83 o -2 4 1 8.62 -8.12 29.81 o 0 4 1 646.75 583.73 41.39 o 2 4 1 3775.31 4096.10 212.81 o 4 4 1 2115.04 2186.50 118.26 o 6 4 1 39.49 103.69 36.16 o 8 4 1 14.62 32.46 33.59 o 10 4 1 0.48 20.38 43.40 o 12 4 1 1530.21 1517.85 104.75 o 14 4 1 14.27 -11.10 71.92 o 16 4 1 142.86 -16.58 86.64 o 18 4 1 9.71 28.07 75.09 o 20 4 1 4.93 22.15 81.07 o -19 5 1 49.11 26.67 83.72 o -17 5 1 32.76 9.47 79.32 o -15 5 1 1003.45 924.14 95.09 o -13 5 1 50.56 150.41 54.28 o -11 5 1 6556.13 5959.18 325.19 o -9 5 1 1345.85 1157.51 83.29 o -7 5 1 1705.55 1923.51 128.77 o -5 5 1 176.54 184.72 42.13 o -3 5 1 3673.18 4219.22 219.45 o -1 5 1 5592.80 5579.49 287.96 o 1 5 1 711.94 960.13 60.07 o 3 5 1 3686.01 4160.60 217.16 o 5 5 1 773.01 665.37 67.92 o 7 5 1 1064.40 1096.25 80.66 o 9 5 1 1547.18 1457.28 95.04 o 11 5 1 2203.30 2269.45 176.86 o 13 5 1 18.01 8.47 66.59 o 15 5 1 107.82 170.27 77.65 o 17 5 1 24.98 109.50 67.46 o 19 5 1 24.94 59.55 82.78 o -18 6 1 8.67 55.95 78.34 o -16 6 1 108.74 140.40 76.04 o -14 6 1 173.57 190.10 74.24 o -12 6 1 118.13 150.29 59.67 o -10 6 1 284.89 397.56 60.99 o -8 6 1 1.89 -21.49 56.38 o -6 6 1 11.14 31.23 47.53 o -4 6 1 2428.45 2300.43 129.75 o -2 6 1 191.04 253.86 45.27 o 0 6 1 84.07 48.65 42.25 o 2 6 1 221.74 195.55 44.38 o 4 6 1 18.85 55.53 38.46 o 6 6 1 2216.60 2009.08 124.77 o 8 6 1 1393.14 1379.70 96.96 o 10 6 1 90.89 106.04 55.65 o 12 6 1 71.84 71.17 70.36 o 14 6 1 305.42 357.35 75.20 o 16 6 1 51.66 -1.62 88.75 o 18 6 1 10.49 110.44 73.48 o -17 7 1 4.74 11.35 87.84 o -15 7 1 0.26 -92.37 92.37 o -13 7 1 87.85 -6.45 74.19 o -11 7 1 239.63 149.10 70.68 o -9 7 1 389.76 464.17 63.54 o -7 7 1 438.04 430.78 84.68 o -5 7 1 820.98 916.08 87.92 o -3 7 1 441.74 495.27 66.21 o -1 7 1 1536.76 1487.62 96.91 o 1 7 1 570.50 680.16 82.79 o 3 7 1 103.57 90.27 46.06 o 5 7 1 1.06 40.64 48.89 o 7 7 1 112.63 117.01 57.13 o 9 7 1 510.23 607.89 69.86 o 11 7 1 634.38 626.30 73.67 o 13 7 1 119.99 85.94 82.61 o 15 7 1 16.32 32.54 74.41 o 17 7 1 8.05 26.19 92.82 o -16 8 1 1.06 -2.02 86.66 o -14 8 1 9.92 69.63 65.62 o -12 8 1 564.57 599.00 89.86 o -10 8 1 61.43 26.41 65.11 o -8 8 1 105.92 154.52 50.26 o -6 8 1 493.86 538.48 129.50 o -4 8 1 486.36 497.86 68.23 o -2 8 1 740.78 627.69 71.86 o 0 8 1 141.35 215.49 51.75 o 2 8 1 18.84 -26.74 62.39 o 4 8 1 216.19 128.55 64.27 o 6 8 1 577.85 499.21 65.29 o 8 8 1 52.15 35.23 57.33 o 10 8 1 589.70 577.82 81.14 o 12 8 1 26.33 -14.21 81.61 o 14 8 1 61.46 50.06 75.00 o 16 8 1 28.31 79.55 75.97 o -15 9 1 27.00 -121.12 121.12 o -13 9 1 30.79 -28.72 85.93 o -11 9 1 2.91 16.25 68.90 o -9 9 1 2.68 2.30 68.57 o -7 9 1 131.60 53.86 79.50 o -5 9 1 1006.64 987.92 88.50 o -3 9 1 477.42 356.95 80.72 o -1 9 1 1325.56 1188.96 86.54 o 1 9 1 118.81 158.29 65.56 o 3 9 1 363.62 455.34 67.84 o 5 9 1 689.45 552.69 95.34 o 7 9 1 0.24 79.85 67.57 o 9 9 1 88.81 111.58 93.12 o 11 9 1 32.87 93.96 64.14 o 13 9 1 0.40 -23.90 90.92 o 15 9 1 1.53 22.42 83.91 o -14 10 1 50.46 105.61 90.64 o -12 10 1 144.11 106.52 93.13 o -10 10 1 1.42 23.46 69.07 o -8 10 1 79.68 118.17 63.99 o -6 10 1 28.03 -19.25 81.35 o -4 10 1 535.68 480.89 76.70 o -2 10 1 14.60 56.55 59.37 o 0 10 1 704.52 659.16 77.53 o 2 10 1 64.02 103.40 70.02 o 4 10 1 365.38 394.72 76.23 o 6 10 1 12.69 -50.30 88.00 o 8 10 1 39.88 -18.20 85.53 o 10 10 1 25.46 55.73 72.97 o 12 10 1 9.13 54.87 86.98 o 14 10 1 131.53 137.08 101.90 o -11 11 1 0.00 -48.67 99.68 o -9 11 1 47.23 145.19 68.98 o -7 11 1 25.57 35.03 79.88 o -5 11 1 131.13 167.04 73.86 o -3 11 1 21.49 54.78 78.85 o -1 11 1 0.00 104.64 83.19 o 1 11 1 166.18 153.48 79.59 o 3 11 1 1.40 51.90 69.99 o 5 11 1 164.31 144.52 87.64 o 7 11 1 41.21 132.03 72.85 o 9 11 1 323.11 420.73 91.86 o 11 11 1 226.55 286.06 100.57 o -8 12 1 10.08 2.96 88.99 o -6 12 1 19.19 22.73 139.82 o -4 12 1 0.01 -15.69 85.35 o -2 12 1 37.22 26.87 78.18 o 0 12 1 7.57 -38.84 87.29 o 2 12 1 26.73 -45.80 92.36 o 4 12 1 8.82 0.31 88.43 o 6 12 1 0.93 -89.11 101.82 o 8 12 1 26.05 8.48 86.90 o -5 13 1 57.23 185.25 87.19 o -3 13 1 68.21 178.13 103.19 o -1 13 1 80.44 34.51 110.56 o 1 13 1 487.63 701.52 116.77 o 3 13 1 7.42 47.38 87.10 o 5 13 1 57.67 115.20 93.61 o -20 0 2 0.10 54.58 97.78 o -18 0 2 4.18 -13.72 106.83 o -16 0 2 318.08 436.17 86.12 o -14 0 2 1154.87 950.58 114.22 o -12 0 2 61.56 86.40 67.72 o -10 0 2 712.61 582.72 72.44 o -8 0 2 23463.97 25087.58 1797.41 o -6 0 2 310.59 257.87 45.27 o -4 0 2 10784.79 10210.26 731.65 o -2 0 2 33824.78 34261.60 1102.21 o 0 0 2 7521.26 7886.97 561.89 o 2 0 2 11031.20 11155.24 797.38 o 4 0 2 64239.14 62678.17 4459.26 o 6 0 2 8551.22 8528.48 615.42 o 8 0 2 6575.57 7859.03 569.97 o 10 0 2 153.45 168.15 66.27 o 12 0 2 31.77 102.16 55.17 o 14 0 2 157.34 115.89 86.41 o 16 0 2 178.97 246.38 86.99 o 18 0 2 155.13 180.99 92.54 o 20 0 2 5.43 82.31 91.07 o -21 1 2 1.34 109.26 56.80 o -19 1 2 75.02 83.66 70.49 o -17 1 2 67.97 94.80 49.81 o -15 1 2 0.50 43.82 43.62 o -13 1 2 372.44 294.39 59.99 o -11 1 2 1414.34 1353.42 89.89 o -9 1 2 3882.47 4147.47 217.39 o -7 1 2 1006.18 986.37 60.66 o -5 1 2 818.48 853.23 51.13 o -3 1 2 2587.61 2366.84 142.82 o -1 1 2 5014.13 4393.35 225.01 o 1 1 2 6535.89 5878.30 299.72 o 3 1 2 2755.76 2826.91 147.51 o 5 1 2 499.15 442.85 37.81 o 7 1 2 370.12 443.74 39.02 o 9 1 2 32.73 19.71 39.15 o 11 1 2 665.19 700.11 65.71 o 13 1 2 0.34 7.73 51.57 o 15 1 2 80.65 86.03 61.41 o 17 1 2 1.19 22.06 71.72 o 19 1 2 19.56 2.21 81.90 o -20 2 2 3.19 9.55 82.93 o -18 2 2 0.03 -30.42 73.14 o -16 2 2 33.33 88.86 60.25 o -14 2 2 629.48 650.35 63.81 o -12 2 2 132.12 199.58 46.06 o -10 2 2 0.00 7.72 43.20 o -8 2 2 299.70 294.95 35.53 o -6 2 2 1543.94 1678.85 91.31 o -4 2 2 3088.55 3156.39 164.35 o -2 2 2 1098.56 1168.64 65.07 o 0 2 2 1380.28 1448.04 78.02 o 2 2 2 9558.25 9141.96 463.50 o 4 2 2 3821.90 3799.27 196.22 o 6 2 2 3050.45 3232.78 169.37 o 8 2 2 10.77 -33.36 41.89 o 10 2 2 0.33 -8.57 42.41 o 12 2 2 155.60 258.60 47.22 o 14 2 2 13.44 40.67 53.91 o 16 2 2 214.85 249.41 70.03 o 18 2 2 0.00 -19.39 75.75 o 20 2 2 24.15 80.79 76.94 o -21 3 2 9.61 -53.50 96.04 o -19 3 2 16.43 70.23 76.33 o -17 3 2 16.51 35.07 57.53 o -15 3 2 465.14 465.41 73.72 o -13 3 2 3011.65 2751.36 164.32 o -11 3 2 6.26 15.64 41.09 o -9 3 2 2041.73 1925.32 90.24 o -7 3 2 2219.16 2257.40 122.17 o -5 3 2 6.62 25.88 24.87 o -3 3 2 191.69 169.75 26.77 o -1 3 2 2421.21 2396.72 125.70 o 1 3 2 2225.80 2222.43 118.49 o 3 3 2 63.03 112.94 23.25 o 5 3 2 2970.69 3008.25 157.65 o 7 3 2 2893.53 3103.24 166.63 o 9 3 2 1069.78 1123.15 78.15 o 11 3 2 351.83 321.41 48.80 o 13 3 2 105.52 147.03 57.21 o 15 3 2 12.33 4.08 63.11 o 17 3 2 81.78 53.19 57.11 o 19 3 2 18.43 24.41 85.87 o -20 4 2 51.70 56.66 76.93 o -18 4 2 46.76 69.26 73.39 o -16 4 2 1634.86 1385.79 117.39 o -14 4 2 19.14 -8.64 70.38 o -12 4 2 278.46 271.71 60.87 o -10 4 2 2006.39 1995.63 117.40 o -8 4 2 1033.46 1097.02 73.24 o -6 4 2 453.70 426.08 44.25 o -4 4 2 94.51 140.86 31.82 o -2 4 2 4025.69 3951.56 205.93 o 0 4 2 3996.88 3965.38 205.69 o 2 4 2 1196.14 1384.92 80.69 o 4 4 2 8524.11 8582.34 438.88 o 6 4 2 1518.89 1445.53 87.74 o 8 4 2 57.36 38.95 47.14 o 10 4 2 40.32 38.63 46.56 o 12 4 2 247.07 295.04 62.03 o 14 4 2 385.48 424.18 75.14 o 16 4 2 91.34 84.93 69.63 o 18 4 2 43.17 38.02 81.96 o 20 4 2 20.52 6.63 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