#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/99/2209992.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_2209992_Fobs loop_ _publ_author_name 'Rodr\'iguez de Barbar\'in, Cecilia' 'Bern\`es, Sylvain' 'Macossay, Javier' 'Cassidy, Patrick E.' _publ_section_title ; 4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)bis(benzoyl chloride) ; _journal_coeditor_code SA2010 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3602 _journal_page_last o3603 _journal_volume 62 _journal_year 2006 _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 98.120 _cell_angle_gamma 90.000 _cell_length_a 19.3380 _cell_length_b 12.2990 _cell_length_c 14.6770 _exptl_crystal_F_000 1712.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file sa2010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\MTY\MACOSAY\6FDAC\6FDAC in C2/c SIN abs. corr. FINAL JOB' _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.37 _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 13074.01 12375.00 99.57 o 4 0 0 3866.25 4210.42 85.42 o 6 0 0 14128.00 12095.49 163.77 o 8 0 0 1083.11 795.58 27.80 o 10 0 0 1774.97 1685.69 50.04 o 12 0 0 1796.31 1815.08 51.56 o 14 0 0 3379.15 3715.58 106.65 o 16 0 0 6091.72 6244.37 128.39 o 18 0 0 930.74 839.56 36.39 o 20 0 0 26.36 29.32 32.35 o 22 0 0 59.10 135.97 36.90 o 3 1 0 7955.23 7058.92 73.54 o 5 1 0 108.89 133.54 10.01 o 7 1 0 936.79 1013.44 23.59 o 9 1 0 3616.03 3317.05 73.07 o 11 1 0 4768.45 4891.35 129.90 o 13 1 0 15.62 6.46 27.04 o 15 1 0 750.05 658.51 23.58 o 17 1 0 127.94 109.05 17.33 o 19 1 0 293.89 318.28 40.18 o 21 1 0 1.50 -11.47 26.54 o 23 1 0 1.48 -19.36 26.12 o 0 2 0 71.18 4.55 7.08 o 2 2 0 29634.78 27977.32 205.72 o 4 2 0 8748.86 8596.74 130.91 o 6 2 0 866.45 858.26 26.28 o 8 2 0 25049.07 26556.50 264.35 o 10 2 0 5895.41 6037.13 133.44 o 12 2 0 49.31 41.95 18.70 o 14 2 0 36.19 -6.57 20.72 o 16 2 0 1686.33 1629.58 49.03 o 18 2 0 73.67 91.99 23.25 o 20 2 0 373.67 332.08 43.97 o 22 2 0 2.30 -14.66 31.34 o 1 3 0 32.92 55.15 9.86 o 3 3 0 18.54 33.36 12.64 o 5 3 0 5606.28 4933.22 112.21 o 7 3 0 9345.81 10252.10 166.80 o 9 3 0 331.93 310.85 20.72 o 11 3 0 7484.14 7246.17 148.60 o 13 3 0 119.83 81.88 23.25 o 15 3 0 951.40 926.50 36.39 o 17 3 0 435.80 419.02 30.33 o 19 3 0 5.28 -30.83 30.83 o 21 3 0 1.52 52.06 36.90 o 0 4 0 2416.34 2156.26 81.88 o 2 4 0 1728.80 1596.22 50.55 o 4 4 0 3181.40 3106.01 95.53 o 6 4 0 2422.22 2693.56 91.99 o 8 4 0 979.41 1057.41 38.41 o 10 4 0 40.13 79.86 18.70 o 12 4 0 4274.80 4356.50 122.83 o 14 4 0 1988.92 2019.79 54.59 o 16 4 0 976.73 1051.34 37.91 o 18 4 0 7.09 -13.65 19.71 o 20 4 0 286.66 361.90 43.47 o 22 4 0 3.81 1.01 41.45 o 1 5 0 9925.55 9277.23 116.51 o 3 5 0 2441.97 2473.18 90.48 o 5 5 0 6.06 18.70 13.65 o 7 5 0 1240.67 1439.02 47.51 o 9 5 0 1790.30 1541.13 47.01 o 11 5 0 1151.62 1099.87 35.89 o 13 5 0 2283.41 2399.89 92.50 o 15 5 0 18.34 -13.14 21.73 o 17 5 0 575.95 536.29 31.34 o 19 5 0 119.04 117.77 40.94 o 21 5 0 0.15 20.72 37.91 o 0 6 0 390.56 356.85 22.75 o 2 6 0 16.54 -14.15 14.15 o 4 6 0 7295.61 7528.22 152.14 o 6 6 0 391.97 299.73 22.24 o 8 6 0 17.26 -16.17 17.69 o 10 6 0 2162.58 2093.08 56.11 o 12 6 0 268.06 289.62 27.29 o 14 6 0 37.18 16.17 21.23 o 16 6 0 20.14 39.43 21.73 o 18 6 0 242.07 181.46 37.91 o 20 6 0 33.29 -13.14 35.89 o 1 7 0 2755.54 2639.23 161.74 o 3 7 0 128.36 128.39 19.21 o 5 7 0 1707.23 1542.64 49.53 o 7 7 0 1418.43 1503.72 46.00 o 9 7 0 3999.67 4021.89 109.18 o 11 7 0 501.67 563.58 31.84 o 13 7 0 75.54 102.61 23.76 o 15 7 0 3.47 -0.51 20.72 o 17 7 0 6.92 79.36 31.84 o 19 7 0 38.22 -10.61 35.38 o 0 8 0 603.65 657.59 30.83 o 2 8 0 326.50 258.79 24.26 o 4 8 0 1662.84 1498.67 46.50 o 6 8 0 4429.75 4663.31 123.84 o 8 8 0 787.80 840.06 36.39 o 10 8 0 3.02 -5.56 21.73 o 12 8 0 15.88 11.12 20.22 o 14 8 0 200.94 196.62 25.78 o 16 8 0 0.07 4.04 31.34 o 18 8 0 158.60 163.26 64.19 o 1 9 0 425.27 467.05 20.73 o 3 9 0 1006.46 1075.10 37.91 o 5 9 0 783.22 865.34 35.38 o 7 9 0 3277.00 3201.54 100.08 o 9 9 0 12.07 -14.15 22.24 o 11 9 0 477.58 519.10 30.33 o 13 9 0 19.87 21.73 20.72 o 15 9 0 11.34 36.39 35.38 o 17 9 0 0.01 33.87 30.33 o 0 10 0 363.33 204.20 28.31 o 2 10 0 20.30 -19.21 19.21 o 4 10 0 195.74 209.26 26.28 o 6 10 0 184.08 171.85 26.28 o 8 10 0 133.59 166.80 25.78 o 10 10 0 41.50 11.12 20.22 o 12 10 0 579.86 556.50 47.01 o 14 10 0 103.88 110.69 46.50 o 16 10 0 116.02 157.70 42.96 o 1 11 0 102.49 66.72 22.24 o 3 11 0 492.00 444.29 29.82 o 5 11 0 330.24 325.51 27.29 o 7 11 0 30.38 11.63 20.72 o 9 11 0 379.27 260.81 39.93 o 11 11 0 6.74 10.11 35.38 o 13 11 0 85.65 112.21 36.39 o 15 11 0 76.64 140.01 38.92 o 0 12 0 244.06 87.95 25.27 o 2 12 0 148.87 70.26 23.25 o 4 12 0 8.45 33.87 18.70 o 6 12 0 46.42 41.95 32.35 o 8 12 0 87.29 51.05 35.89 o 10 12 0 79.57 68.24 35.89 o 12 12 0 48.72 42.46 40.94 o 1 13 0 7.46 6.75 39.17 o 3 13 0 271.23 235.04 41.95 o 5 13 0 93.54 117.27 37.40 o 7 13 0 2.67 77.33 33.87 o 9 13 0 1.10 -30.33 36.90 o 11 13 0 52.66 79.36 40.44 o 0 14 0 51.29 36.90 35.38 o 2 14 0 149.39 24.26 36.90 o 4 14 0 46.36 98.56 46.00 o 6 14 0 17.41 -18.70 42.46 o -23 1 1 14.14 -3.67 28.31 o -21 1 1 387.77 332.21 31.59 o -19 1 1 19.91 9.87 31.59 o -17 1 1 2298.89 2207.73 56.82 o -15 1 1 7886.36 7338.43 100.24 o -13 1 1 290.58 193.07 16.97 o -11 1 1 2234.98 2113.01 48.90 o -9 1 1 138.42 120.08 11.25 o -7 1 1 44.27 20.69 12.38 o -5 1 1 10528.54 9439.63 97.21 o -3 1 1 15420.38 15055.01 194.09 o -1 1 1 2049.78 1775.69 26.49 o 1 1 1 17920.06 17155.36 230.60 o 3 1 1 37565.60 34647.16 155.94 o 5 1 1 13949.37 13566.40 117.76 o 7 1 1 33745.77 31490.89 195.86 o 9 1 1 141.80 111.95 12.33 o 11 1 1 2131.38 2028.42 47.22 o 13 1 1 637.19 680.11 51.30 o 15 1 1 63.28 65.94 16.26 o 17 1 1 2354.76 2334.12 123.58 o 19 1 1 290.61 239.60 17.87 o 21 1 1 8.72 49.88 24.12 o -22 2 1 13.82 55.09 34.37 o -20 2 1 449.02 564.59 47.51 o -18 2 1 658.66 753.63 34.37 o -16 2 1 1489.11 1518.38 47.51 o -14 2 1 506.57 562.06 30.33 o -12 2 1 192.64 237.56 21.23 o -10 2 1 6217.42 5569.08 128.39 o -8 2 1 4515.42 4828.09 117.27 o -6 2 1 1010.98 1100.37 36.39 o -4 2 1 51119.13 48728.70 309.34 o -2 2 1 70249.70 65253.97 316.92 o 0 2 1 3539.03 2971.60 48.79 o 2 2 1 3.51 10.61 9.60 o 4 2 1 52509.57 49229.09 309.34 o 6 2 1 907.14 859.78 27.80 o 8 2 1 103.82 190.56 17.69 o 10 2 1 0.99 3.03 15.67 o 12 2 1 1645.33 1675.58 49.53 o 14 2 1 33.96 48.52 21.73 o 16 2 1 192.86 166.29 25.78 o 18 2 1 41.40 123.84 22.75 o 20 2 1 19.28 -26.79 30.33 o 22 2 1 73.99 100.08 40.44 o -21 3 1 22.02 -7.58 37.91 o -19 3 1 199.08 146.08 38.92 o -17 3 1 359.69 325.01 27.80 o -15 3 1 172.93 183.48 25.78 o -13 3 1 282.73 254.24 26.79 o -11 3 1 1883.62 1928.81 81.88 o -9 3 1 2241.14 2471.66 89.97 o -7 3 1 10818.18 11049.71 169.33 o -5 3 1 12637.63 12613.07 172.86 o -3 3 1 45035.73 43855.62 309.84 o -1 3 1 1059.93 1014.63 27.55 o 1 3 1 26.95 18.55 13.90 o 3 3 1 2932.92 2735.01 86.43 o 5 3 1 1029.53 899.71 26.79 o 7 3 1 9352.21 8026.09 151.64 o 9 3 1 16098.42 16593.01 213.81 o 11 3 1 941.85 948.74 31.84 o 13 3 1 2169.76 2129.47 59.64 o 15 3 1 51.74 39.93 21.73 o 17 3 1 0.02 -18.20 20.72 o 19 3 1 16.71 75.31 32.85 o 21 3 1 162.35 78.35 41.95 o -22 4 1 43.23 52.57 37.40 o -20 4 1 226.55 235.54 40.44 o -18 4 1 428.88 472.60 30.33 o -16 4 1 47.14 51.56 21.73 o -14 4 1 182.01 173.88 25.78 o -12 4 1 1067.65 1140.81 36.90 o -10 4 1 3613.23 3815.16 109.68 o -8 4 1 507.07 352.30 21.73 o -6 4 1 0.66 42.96 13.65 o -4 4 1 12179.39 10538.19 165.28 o -2 4 1 11279.57 11144.73 169.33 o 0 4 1 5570.01 5049.27 81.13 o 2 4 1 13386.98 12346.19 175.90 o 4 4 1 206.68 166.29 15.67 o 6 4 1 4541.49 4546.55 119.29 o 8 4 1 8601.52 9096.13 163.77 o 10 4 1 2763.55 3190.92 105.13 o 12 4 1 2067.14 2115.83 59.14 o 14 4 1 2740.60 2684.97 89.47 o 16 4 1 232.63 234.53 25.78 o 18 4 1 27.47 52.57 20.72 o 20 4 1 41.90 7.58 36.39 o -21 5 1 94.39 64.70 36.90 o -19 5 1 13.88 -31.84 31.84 o -17 5 1 1.68 8.59 21.23 o -15 5 1 453.08 507.47 31.34 o -13 5 1 17.27 22.75 22.24 o -11 5 1 46.73 64.19 20.72 o -9 5 1 3490.01 3269.78 110.69 o -7 5 1 861.68 914.87 30.83 o -5 5 1 34.43 22.75 14.15 o -3 5 1 1063.44 867.86 34.37 o -1 5 1 7992.50 7261.99 113.73 o 1 5 1 2199.49 2486.81 120.80 o 3 5 1 4422.25 4045.14 123.33 o 5 5 1 1558.53 1438.01 45.49 o 7 5 1 775.94 880.50 31.84 o 9 5 1 711.77 702.07 27.80 o 11 5 1 1111.52 1223.70 41.45 o 13 5 1 435.15 466.03 32.85 o 15 5 1 278.73 226.44 26.28 o 17 5 1 246.60 190.56 24.77 o 19 5 1 140.76 206.22 36.90 o 21 5 1 71.98 58.63 38.92 o -20 6 1 33.33 14.15 35.38 o -18 6 1 8.92 -29.82 29.82 o -16 6 1 47.37 23.76 22.75 o -14 6 1 0.15 3.03 21.23 o -12 6 1 737.94 812.77 33.87 o -10 6 1 2.94 -17.69 21.23 o -8 6 1 502.54 472.09 27.29 o -6 6 1 1577.07 1508.27 49.03 o -4 6 1 6256.57 5905.71 138.49 o -2 6 1 570.63 449.85 23.76 o 0 6 1 11557.68 11971.37 136.80 o 2 6 1 473.78 464.51 23.76 o 4 6 1 551.81 537.80 24.77 o 6 6 1 3110.89 3205.58 114.74 o 8 6 1 443.18 466.53 27.29 o 10 6 1 803.73 963.39 34.88 o 12 6 1 158.24 183.98 25.78 o 14 6 1 1012.10 932.06 37.40 o 16 6 1 2665.89 2632.90 77.84 o 18 6 1 321.91 298.22 41.95 o 20 6 1 50.49 131.92 38.41 o -19 7 1 39.79 138.49 59.64 o -17 7 1 61.94 68.74 31.84 o -15 7 1 70.17 81.88 23.25 o -13 7 1 7.95 27.29 21.23 o -11 7 1 863.65 994.23 36.90 o -9 7 1 685.43 839.56 33.87 o -5 7 1 743.83 695.50 28.81 o -3 7 1 53.83 28.81 16.68 o -1 7 1 4628.95 4550.14 90.42 o 1 7 1 272.70 336.45 30.83 o 3 7 1 33.85 82.39 18.20 o 5 7 1 4250.73 3968.31 115.75 o 7 7 1 2968.90 3185.87 101.09 o 9 7 1 266.57 256.26 26.28 o 11 7 1 222.97 275.47 27.29 o 13 7 1 245.11 220.88 26.79 o 15 7 1 114.58 67.73 21.73 o 17 7 1 70.32 125.86 36.39 o 19 7 1 89.40 111.71 41.95 o -18 8 1 1.47 -5.05 35.89 o -16 8 1 89.39 60.65 33.87 o -14 8 1 140.46 145.06 26.28 o -12 8 1 1051.86 1149.40 38.92 o -10 8 1 344.27 351.29 29.32 o -8 8 1 17.91 0.00 21.73 o -6 8 1 1041.45 1090.77 36.90 o -4 8 1 3189.88 3398.67 110.69 o -2 8 1 312.63 236.55 23.25 o 0 8 1 209.98 118.51 15.67 o 2 8 1 3724.02 3781.80 116.76 o 4 8 1 476.74 374.04 26.79 o 6 8 1 1727.64 1546.69 49.03 o 8 8 1 7514.54 8405.68 154.16 o 10 8 1 10.90 25.78 21.73 o 12 8 1 152.19 130.91 24.26 o 14 8 1 92.09 155.17 23.76 o 16 8 1 217.46 295.69 40.44 o 18 8 1 11.96 34.37 32.85 o -17 9 1 158.75 161.74 38.41 o -15 9 1 0.07 15.16 33.87 o -13 9 1 0.13 -6.07 21.23 o -11 9 1 263.90 345.73 27.29 o -9 9 1 1586.49 1503.22 47.01 o -7 9 1 97.88 83.40 23.76 o -5 9 1 482.92 567.62 30.83 o -3 9 1 117.14 170.34 23.76 o -1 9 1 148.42 96.64 15.54 o 1 9 1 48.52 29.67 17.69 o 3 9 1 563.59 544.37 32.35 o 5 9 1 923.81 970.47 36.39 o 7 9 1 0.13 -7.58 22.75 o 9 9 1 1817.42 2032.43 77.84 o 11 9 1 38.24 58.13 21.23 o 13 9 1 479.36 468.05 30.33 o 15 9 1 63.70 115.24 34.88 o 17 9 1 1.00 26.28 32.35 o -16 10 1 18.77 12.13 33.36 o -14 10 1 162.30 109.18 41.45 o -12 10 1 285.85 263.85 41.45 o -10 10 1 194.85 206.73 25.27 o -8 10 1 78.58 54.59 21.23 o -6 10 1 0.05 36.90 19.71 o -4 10 1 939.52 920.43 37.91 o -2 10 1 260.72 169.83 25.78 o 0 10 1 192.09 104.86 20.98 o 2 10 1 0.23 -10.61 19.71 o 4 10 1 210.00 197.63 25.78 o 6 10 1 414.09 311.36 28.31 o 8 10 1 373.62 415.48 31.84 o 10 10 1 2.75 -19.21 19.21 o 12 10 1 15.49 -47.01 52.57 o 14 10 1 0.62 -36.90 52.06 o 16 10 1 11.29 -19.71 31.34 o -15 11 1 1.82 11.12 33.87 o -13 11 1 4.58 3.54 33.87 o -11 11 1 5.45 63.69 34.88 o -9 11 1 307.57 402.85 27.29 o -7 11 1 62.08 28.31 21.23 o -5 11 1 74.95 89.47 22.75 o -3 11 1 240.40 221.89 25.27 o -1 11 1 144.77 153.36 23.76 o 1 11 1 192.30 162.54 17.11 o 3 11 1 186.70 207.24 25.78 o 5 11 1 66.65 74.30 22.24 o 7 11 1 1.08 -19.71 19.71 o 9 11 1 68.38 79.36 33.36 o 11 11 1 25.71 25.27 31.34 o 13 11 1 23.16 -11.63 38.41 o 15 11 1 2.99 34.37 35.38 o -12 12 1 6.94 -4.55 34.37 o -10 12 1 10.52 -24.77 34.88 o -8 12 1 73.31 46.00 31.84 o -6 12 1 119.21 95.53 37.91 o -4 12 1 280.47 235.04 26.79 o -2 12 1 465.65 291.65 28.81 o 0 12 1 704.81 673.08 24.84 o 2 12 1 7.48 -9.10 18.20 o 4 12 1 143.83 181.46 22.75 o 6 12 1 2.73 -36.39 37.40 o 8 12 1 44.68 59.14 38.41 o 10 12 1 4.40 -34.37 34.37 o 12 12 1 5.02 57.62 40.94 o -11 13 1 3.12 22.75 32.35 o -9 13 1 0.02 18.70 32.85 o -7 13 1 7.18 25.78 32.35 o -5 13 1 45.81 58.13 31.34 o -3 13 1 76.86 139.51 36.90 o -1 13 1 126.02 110.02 80.37 o 1 13 1 25.42 -20.68 20.89 o 3 13 1 59.77 19.71 30.33 o 5 13 1 113.67 85.93 34.88 o 7 13 1 100.19 49.03 34.88 o 9 13 1 66.13 7.08 36.39 o -6 14 1 1.83 20.22 35.38 o -4 14 1 40.69 27.29 35.89 o -2 14 1 23.90 52.57 31.84 o 0 14 1 1.88 28.15 46.75 o 2 14 1 12.47 12.13 29.82 o 4 14 1 8.62 -31.34 31.34 o 6 14 1 40.48 40.94 39.43 o -22 0 2 158.69 216.84 41.45 o -20 0 2 10.88 37.40 39.43 o -18 0 2 128.66 124.34 23.25 o -16 0 2 11044.81 11030.50 167.81 o -14 0 2 10.93 -1.52 18.20 o -12 0 2 11570.38 11140.18 175.39 o -10 0 2 577.02 625.25 25.27 o -8 0 2 2705.03 2664.24 88.45 o -6 0 2 27034.17 25930.24 235.04 o -4 0 2 15095.41 14603.55 155.17 o 0 0 2 13659.16 13654.83 272.69 o 4 0 2 3677.67 3337.51 85.93 o 6 0 2 158.68 156.18 15.16 o 8 0 2 15777.92 15210.59 201.68 o 10 0 2 19723.44 19397.77 227.96 o 12 0 2 1622.12 1402.63 47.01 o 14 0 2 1863.43 1736.23 49.03 o 16 0 2 2997.59 3027.66 92.50 o 18 0 2 24.58 5.05 21.23 o 20 0 2 192.19 178.93 39.93 o 22 0 2 287.16 297.21 57.12 o -23 1 2 5.57 -23.36 23.36 o -21 1 2 93.78 125.65 26.02 o -19 1 2 1285.69 1261.70 29.30 o -17 1 2 7300.49 7285.82 109.68 o -15 1 2 1179.62 1175.32 34.88 o -13 1 2 99.93 99.09 14.65 o -11 1 2 1003.13 1005.14 21.93 o -9 1 2 3711.85 3948.54 76.84 o -7 1 2 5824.21 5829.32 85.96 o -5 1 2 763.61 695.28 19.46 o -3 1 2 5769.14 5410.87 97.05 o -1 1 2 11.93 13.39 4.29 o 1 1 2 15186.38 13992.44 372.27 o 3 1 2 2737.06 2473.49 62.42 o 5 1 2 18.18 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