#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:30:06 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180786 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/17/2011728.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_2011728_Fobs loop_ _publ_author_name 'Pilati, Tullio' 'Metrangolo, Pierangelo' 'Resnati, Giuseppe' _publ_section_title ; 4,4'-Dibromo-2,2',3,3',5,5',6,6'-octafluorobiphenyl ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 113 _journal_page_last 114 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.309 _cell_angle_gamma 90.000 _cell_length_a 13.5489 _cell_length_b 7.4975 _cell_length_c 13.6783 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file na1487Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sir: ---- re3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 221.74 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 9771.47 10260.32 180.77 o 4 0 0 17001.62 17620.02 341.87 o 6 0 0 9297.00 9667.70 226.28 o 8 0 0 5699.40 5958.78 97.38 o 10 0 0 8.62 8.23 32.48 o 12 0 0 427.19 492.93 55.91 o 14 0 0 11.34 7.64 40.95 o 16 0 0 18.19 12.56 69.72 o 1 1 0 1041.00 1115.89 37.03 o 2 1 0 19805.68 19410.26 554.49 o 3 1 0 15316.10 15443.49 201.73 o 4 1 0 2724.45 2690.58 54.65 o 5 1 0 4256.55 4157.08 145.99 o 6 1 0 12.12 7.42 11.69 o 7 1 0 1903.13 1899.81 65.18 o 8 1 0 1548.01 1464.21 51.61 o 9 1 0 517.71 523.61 30.59 o 10 1 0 32.29 30.56 33.45 o 11 1 0 139.78 161.73 24.81 o 12 1 0 13.38 21.75 26.63 o 13 1 0 59.62 29.36 30.80 o 14 1 0 79.78 122.48 44.45 o 15 1 0 0.36 16.26 34.39 o 16 1 0 0.08 5.05 40.33 o 0 2 0 37887.95 37126.71 689.31 o 1 2 0 21648.80 21217.35 218.21 o 2 2 0 17434.25 17509.10 506.00 o 3 2 0 101.69 104.70 15.19 o 4 2 0 4547.18 4319.54 92.78 o 5 2 0 1073.86 1087.22 36.72 o 6 2 0 8676.69 8581.76 76.99 o 7 2 0 701.00 724.47 29.69 o 8 2 0 717.56 720.36 30.42 o 9 2 0 468.37 435.36 28.92 o 10 2 0 91.82 115.67 39.17 o 11 2 0 404.37 471.59 36.61 o 12 2 0 227.03 254.14 34.81 o 13 2 0 11.56 26.87 39.92 o 14 2 0 2.58 10.91 37.49 o 15 2 0 45.13 68.43 42.57 o 16 2 0 26.25 13.15 44.17 o 1 3 0 5198.49 5423.35 150.93 o 2 3 0 232.63 221.42 12.62 o 3 3 0 8194.23 8255.94 186.68 o 4 3 0 906.96 900.98 35.01 o 5 3 0 357.72 341.58 40.50 o 6 3 0 2.94 10.35 17.47 o 7 3 0 609.44 622.16 28.55 o 8 3 0 106.41 97.55 20.44 o 9 3 0 1265.08 1234.21 92.86 o 10 3 0 1.70 13.57 36.19 o 11 3 0 0.86 5.55 39.99 o 12 3 0 10.66 5.53 39.06 o 13 3 0 145.11 104.09 36.63 o 14 3 0 1.17 3.74 38.66 o 15 3 0 2.68 10.00 38.82 o 0 4 0 418.84 435.97 24.91 o 1 4 0 2592.54 2442.96 37.27 o 2 4 0 14961.52 14345.06 118.94 o 3 4 0 2041.27 1990.46 63.92 o 4 4 0 6508.44 6461.53 116.36 o 5 4 0 823.26 855.00 29.56 o 6 4 0 64.39 48.44 16.27 o 7 4 0 593.33 628.35 30.15 o 8 4 0 261.42 292.55 26.89 o 9 4 0 127.55 142.11 35.25 o 10 4 0 416.54 394.53 36.13 o 11 4 0 60.93 63.36 27.94 o 12 4 0 0.25 0.23 32.93 o 13 4 0 18.55 59.74 36.21 o 14 4 0 4.22 12.58 39.68 o 15 4 0 51.84 119.25 72.21 o 1 5 0 96.16 82.90 16.37 o 2 5 0 128.10 131.75 17.72 o 3 5 0 1.15 4.21 18.87 o 4 5 0 619.32 578.08 27.07 o 5 5 0 34.89 42.51 17.84 o 6 5 0 62.14 95.60 28.90 o 7 5 0 69.40 81.40 21.35 o 8 5 0 58.20 54.70 26.32 o 9 5 0 64.92 106.31 28.47 o 10 5 0 127.77 139.13 30.59 o 11 5 0 1.74 11.61 30.88 o 12 5 0 7.89 6.20 35.30 o 13 5 0 5.88 17.26 40.95 o 14 5 0 8.21 12.97 40.52 o 0 6 0 296.01 242.56 24.48 o 1 6 0 338.24 371.57 25.37 o 2 6 0 1245.36 1151.21 37.35 o 3 6 0 928.58 875.45 74.26 o 4 6 0 4700.47 4764.63 71.86 o 5 6 0 14.18 29.08 23.01 o 6 6 0 161.56 122.30 35.91 o 7 6 0 0.26 1.08 22.13 o 8 6 0 63.15 30.09 27.72 o 9 6 0 17.43 31.66 44.77 o 10 6 0 86.82 60.58 38.24 o 11 6 0 30.25 20.40 43.11 o 12 6 0 0.05 -1.03 32.17 o 13 6 0 8.13 16.44 32.45 o 1 7 0 94.86 63.05 21.72 o 2 7 0 622.58 577.37 33.50 o 3 7 0 104.40 93.16 53.93 o 4 7 0 114.56 133.91 25.52 o 5 7 0 212.26 215.68 29.59 o 6 7 0 359.64 306.02 31.28 o 7 7 0 158.25 173.16 47.01 o 8 7 0 4.53 15.06 39.30 o 9 7 0 42.81 56.00 30.35 o 10 7 0 4.31 11.09 44.83 o 11 7 0 8.48 19.42 36.51 o 0 8 0 329.36 356.96 33.73 o 1 8 0 23.00 32.59 24.15 o 2 8 0 220.63 227.49 58.34 o 3 8 0 12.98 9.27 26.42 o 4 8 0 135.56 112.02 31.92 o 5 8 0 240.45 269.48 38.34 o 6 8 0 55.00 73.70 26.73 o 7 8 0 0.46 5.04 34.26 o 8 8 0 16.33 30.57 38.64 o 9 8 0 3.82 10.21 39.84 o 1 9 0 0.32 2.83 28.16 o 2 9 0 2.08 5.46 29.35 o 3 9 0 6.54 7.15 33.63 o 4 9 0 0.37 1.61 35.06 o 5 9 0 2.56 9.53 36.00 o 6 9 0 0.41 -6.95 55.26 o -15 0 1 3.91 8.62 46.74 o -13 0 1 192.37 210.70 52.39 o -11 0 1 69.47 64.91 46.21 o -9 0 1 2.44 3.02 22.64 o -7 0 1 6077.81 6227.11 90.24 o -5 0 1 49166.48 51065.93 627.36 o -3 0 1 30891.83 31629.91 369.37 o 1 0 1 3692.91 3606.95 92.69 o 3 0 1 37046.20 37228.53 445.11 o 5 0 1 2660.72 2830.45 79.31 o 7 0 1 7772.35 7991.70 107.04 o 9 0 1 1039.13 1021.11 53.15 o 11 0 1 8.50 4.77 32.62 o 13 0 1 125.78 227.73 57.36 o 15 0 1 74.03 58.53 55.36 o -16 1 1 0.64 -6.51 41.46 o -15 1 1 4.06 10.01 32.74 o -14 1 1 35.61 59.77 31.88 o -13 1 1 58.15 31.91 32.82 o -12 1 1 3.57 12.00 23.50 o -11 1 1 84.22 140.30 51.37 o -10 1 1 1599.43 1543.09 45.22 o -9 1 1 340.49 333.71 26.89 o -8 1 1 2248.82 2350.81 45.39 o -7 1 1 12757.07 12739.72 130.28 o -6 1 1 2589.45 2599.93 51.24 o -5 1 1 16729.49 16940.03 264.93 o -4 1 1 3624.84 3738.74 107.02 o -3 1 1 3795.91 3925.15 69.42 o -2 1 1 167.82 183.99 7.95 o -1 1 1 494.78 525.09 31.15 o 0 1 1 246.39 261.88 5.49 o 1 1 1 5049.27 4892.05 89.85 o 2 1 1 475.99 522.43 28.04 o 3 1 1 853.27 882.35 17.65 o 4 1 1 20.39 19.27 9.34 o 5 1 1 2990.45 3116.27 109.01 o 6 1 1 462.95 472.55 22.70 o 7 1 1 1831.85 1932.43 40.85 o 8 1 1 174.94 180.65 21.73 o 9 1 1 236.62 239.55 25.57 o 10 1 1 15.61 26.15 25.68 o 11 1 1 0.30 1.76 22.71 o 12 1 1 5.54 12.61 28.82 o 13 1 1 57.64 86.86 32.82 o 14 1 1 4.65 15.09 41.03 o 15 1 1 2.19 11.65 40.52 o 16 1 1 2.36 4.49 41.62 o -16 2 1 18.93 7.26 31.89 o -15 2 1 0.09 -2.85 33.12 o -14 2 1 26.81 20.43 35.78 o -13 2 1 53.95 65.76 37.76 o -12 2 1 280.62 277.29 34.07 o -11 2 1 4.04 -9.07 22.71 o -10 2 1 119.11 113.67 40.03 o -9 2 1 22.12 40.64 19.46 o -8 2 1 576.74 616.55 45.59 o -7 2 1 139.68 116.70 17.86 o -6 2 1 1984.19 2028.22 36.45 o -5 2 1 775.30 790.00 32.03 o -4 2 1 3838.70 4039.76 74.06 o -3 2 1 3569.65 3558.09 108.30 o -2 2 1 8450.83 8677.55 153.54 o -1 2 1 9881.27 10272.45 157.25 o 0 2 1 4348.01 4296.83 82.44 o 1 2 1 43218.18 42307.09 1235.11 o 2 2 1 4697.31 4573.20 79.28 o 3 2 1 7458.10 7616.41 267.76 o 4 2 1 3295.99 3267.80 183.41 o 5 2 1 801.46 846.85 51.86 o 6 2 1 3147.53 3286.38 135.97 o 7 2 1 3738.93 3820.87 103.07 o 8 2 1 48.29 61.17 26.02 o 9 2 1 1206.36 1189.81 104.50 o 10 2 1 344.22 391.84 37.92 o 11 2 1 2.96 6.64 35.14 o 12 2 1 15.43 16.93 26.93 o 13 2 1 72.95 70.57 33.16 o 14 2 1 5.40 8.59 36.88 o 15 2 1 19.99 12.75 43.09 o -16 3 1 35.30 13.73 43.06 o -15 3 1 4.85 20.68 35.67 o -14 3 1 15.68 15.19 42.14 o -13 3 1 42.84 76.31 39.92 o -12 3 1 8.29 11.32 27.55 o -11 3 1 36.12 81.92 28.06 o -10 3 1 119.55 137.53 26.82 o -9 3 1 703.96 724.86 36.08 o -8 3 1 1695.48 1760.80 45.06 o -7 3 1 456.57 479.07 25.28 o -6 3 1 4.64 3.89 12.48 o -5 3 1 4231.73 4030.38 126.34 o -4 3 1 11696.47 11375.61 163.84 o -3 3 1 3473.70 3363.50 65.41 o -2 3 1 574.25 572.20 16.89 o -1 3 1 62.19 49.58 9.39 o 0 3 1 2766.77 2811.88 65.59 o 1 3 1 1474.69 1400.24 27.35 o 2 3 1 436.09 421.94 15.54 o 3 3 1 624.08 588.68 18.60 o 4 3 1 1501.32 1525.28 31.16 o 5 3 1 1322.47 1282.88 32.32 o 6 3 1 134.94 201.66 34.96 o 7 3 1 352.17 384.72 27.01 o 8 3 1 1449.69 1380.99 41.89 o 9 3 1 5.88 9.15 25.38 o 10 3 1 4.66 8.21 29.45 o 11 3 1 4.87 17.64 27.04 o 12 3 1 64.20 78.65 31.80 o 13 3 1 2.10 8.83 33.29 o 14 3 1 1.85 10.11 38.94 o 15 3 1 6.67 6.76 40.59 o -15 4 1 12.97 23.38 52.73 o -14 4 1 21.85 15.44 38.36 o -13 4 1 0.85 -1.01 40.90 o -12 4 1 75.30 86.40 54.75 o -11 4 1 41.57 63.37 29.52 o -10 4 1 26.23 37.72 43.12 o -9 4 1 208.62 185.70 28.32 o -8 4 1 30.04 46.42 19.78 o -7 4 1 1517.76 1501.92 40.55 o -6 4 1 266.97 257.48 21.86 o -5 4 1 732.59 728.42 58.65 o -4 4 1 141.17 141.32 17.90 o -3 4 1 3512.18 3464.19 59.25 o -2 4 1 45.68 62.13 12.70 o -1 4 1 3414.79 3438.67 43.02 o 0 4 1 3244.45 3253.71 55.98 o 1 4 1 1602.81 1525.17 30.17 o 2 4 1 1290.17 1316.57 29.59 o 3 4 1 1750.26 1718.36 35.03 o 4 4 1 629.73 621.48 28.47 o 5 4 1 3934.20 3822.19 163.95 o 6 4 1 453.84 480.84 28.16 o 7 4 1 271.49 269.93 25.91 o 8 4 1 23.38 12.40 21.05 o 9 4 1 363.17 392.88 36.57 o 10 4 1 285.01 229.85 35.21 o 11 4 1 424.68 411.97 77.50 o 12 4 1 16.95 12.00 33.49 o 13 4 1 9.70 16.40 34.29 o 14 4 1 2.07 7.54 39.42 o -14 5 1 0.44 1.37 41.65 o -13 5 1 28.75 40.53 33.33 o -12 5 1 17.23 29.62 33.40 o -11 5 1 74.33 79.76 75.40 o -10 5 1 0.44 3.71 35.20 o -9 5 1 325.39 362.81 31.31 o -8 5 1 93.28 120.07 26.34 o -7 5 1 42.84 18.33 23.97 o -6 5 1 106.21 102.89 21.00 o -5 5 1 244.81 260.20 23.20 o -4 5 1 30.81 10.86 17.21 o -3 5 1 3192.04 3103.98 147.09 o -2 5 1 12.22 26.10 15.08 o -1 5 1 371.31 355.77 21.21 o 0 5 1 150.55 149.40 12.24 o 1 5 1 335.15 324.27 21.60 o 2 5 1 272.09 261.07 21.19 o 3 5 1 1151.72 1149.91 41.88 o 4 5 1 331.59 352.01 24.17 o 5 5 1 13.77 11.59 16.19 o 6 5 1 18.87 8.64 20.99 o 7 5 1 0.54 5.23 20.67 o 8 5 1 113.23 83.88 24.32 o 9 5 1 200.03 245.45 31.70 o 10 5 1 1.20 4.09 35.03 o 11 5 1 5.70 10.34 32.14 o 12 5 1 15.58 5.83 39.65 o 13 5 1 8.07 5.19 44.24 o -13 6 1 0.22 58.02 43.58 o -12 6 1 0.04 -5.33 31.97 o -11 6 1 4.20 14.37 35.95 o -10 6 1 7.85 11.15 36.68 o -9 6 1 74.97 73.01 27.95 o -8 6 1 93.83 77.84 25.86 o -7 6 1 144.27 198.64 27.18 o -6 6 1 667.47 683.37 40.37 o -5 6 1 58.52 43.03 44.53 o -4 6 1 623.79 545.87 33.53 o -3 6 1 70.72 40.30 20.87 o -2 6 1 371.00 330.16 34.24 o -1 6 1 3764.22 3845.95 106.27 o 0 6 1 91.40 101.75 14.28 o 1 6 1 692.36 622.96 29.31 o 2 6 1 264.69 349.87 65.50 o 3 6 1 473.52 407.05 71.18 o 4 6 1 32.83 20.13 19.90 o 5 6 1 717.94 705.74 34.89 o 6 6 1 56.86 56.24 23.68 o 7 6 1 78.83 55.30 28.67 o 8 6 1 29.98 93.92 28.10 o 9 6 1 53.27 73.60 44.84 o 10 6 1 12.42 29.19 36.46 o 11 6 1 111.67 100.36 36.47 o 12 6 1 6.90 14.09 49.32 o -11 7 1 46.83 2.81 33.93 o -10 7 1 79.86 44.30 38.90 o -9 7 1 246.38 214.47 35.10 o -8 7 1 18.94 6.50 27.29 o -7 7 1 11.34 16.93 28.96 o -6 7 1 93.47 77.56 27.13 o -5 7 1 38.00 53.64 25.82 o -4 7 1 40.49 11.87 23.75 o -3 7 1 676.96 671.64 38.94 o -2 7 1 71.87 93.29 22.56 o -1 7 1 887.30 841.40 57.21 o 0 7 1 10.93 24.03 14.52 o 1 7 1 2.08 8.47 18.87 o 2 7 1 228.30 197.95 26.44 o 3 7 1 12.99 16.60 21.08 o 4 7 1 7.23 21.13 25.39 o 5 7 1 53.62 64.12 27.87 o 6 7 1 50.08 52.45 30.75 o 7 7 1 26.02 62.06 28.00 o 8 7 1 1.25 3.11 26.41 o 9 7 1 9.57 18.06 34.65 o 10 7 1 0.13 4.44 48.52 o 11 7 1 1.67 17.75 32.42 o -9 8 1 8.47 4.47 35.06 o -8 8 1 109.44 66.79 35.58 o -7 8 1 17.69 37.32 31.85 o -6 8 1 73.48 43.71 34.58 o -5 8 1 52.49 60.89 27.56 o -4 8 1 12.07 20.24 33.75 o -3 8 1 150.33 174.66 31.35 o -2 8 1 28.54 53.89 39.03 o -1 8 1 72.26 122.53 25.68 o 0 8 1 0.88 8.63 27.83 o 1 8 1 26.05 6.50 29.26 o 2 8 1 4.55 15.43 31.36 o 3 8 1 110.07 139.12 65.64 o 4 8 1 0.35 4.91 27.82 o 5 8 1 108.88 124.52 68.14 o 6 8 1 13.34 35.85 51.68 o 7 8 1 37.93 25.25 38.95 o 8 8 1 4.49 8.05 31.66 o 9 8 1 21.04 10.25 32.15 o -6 9 1 1.32 8.19 38.59 o -5 9 1 17.10 11.48 33.73 o -4 9 1 0.50 1.55 29.83 o -3 9 1 21.64 39.77 28.98 o -2 9 1 18.62 21.73 33.78 o -1 9 1 40.17 50.64 29.67 o 0 9 1 1.71 7.73 21.29 o 1 9 1 50.11 30.09 33.17 o 2 9 1 0.68 5.39 35.64 o 3 9 1 23.64 21.32 29.90 o 4 9 1 8.95 14.59 30.88 o 5 9 1 0.97 6.09 36.74 o -16 0 2 52.93 77.66 49.66 o -14 0 2 43.38 14.70 40.66 o -12 0 2 5605.05 5484.80 125.59 o -10 0 2 49.82 41.44 33.11 o -8 0 2 3904.82 4015.22 78.64 o -6 0 2 1364.58 1355.34 38.27 o -4 0 2 29479.50 30597.08 415.63 o -2 0 2 4652.51 4809.97 122.79 o 0 0 2 244.29 244.37 6.75 o 2 0 2 1414.10 1435.24 36.06 o 4 0 2 12775.91 13363.84 328.70 o 6 0 2 378.45 431.90 32.44 o 8 0 2 0.56 -9.79 23.96 o 10 0 2 922.05 816.25 56.02 o 12 0 2 335.54 426.09 52.40 o 14 0 2 23.05 49.18 59.26 o -17 1 2 5.95 32.90 38.67 o -16 1 2 29.07 14.24 35.56 o -15 1 2 168.11 161.66 69.41 o -14 1 2 88.29 44.79 31.97 o -13 1 2 14.76 22.35 27.25 o -12 1 2 858.84 865.66 44.78 o -11 1 2 221.31 223.46 30.46 o -10 1 2 4201.65 4273.87 67.38 o -9 1 2 22.78 24.40 22.40 o -8 1 2 381.25 376.54 43.13 o -7 1 2 18.94 10.43 24.60 o -6 1 2 1288.11 1274.94 43.11 o -5 1 2 137.96 141.97 11.82 o -4 1 2 38921.14 39260.68 1323.42 o -3 1 2 1969.47 2137.99 94.55 o -2 1 2 2563.90 2652.68 115.05 o -1 1 2 166.59 201.57 31.51 o 0 1 2 39.60 48.19 4.75 o 1 1 2 5043.25 5106.06 107.11 o 2 1 2 27787.97 26871.04 482.04 o 3 1 2 1207.16 1210.99 23.97 o 4 1 2 1354.09 1308.50 24.66 o 5 1 2 122.29 158.80 16.84 o 6 1 2 3.99 26.82 12.96 o 7 1 2 1929.86 1915.01 41.64 o 8 1 2 4477.15 4429.46 65.16 o 9 1 2 223.87 249.36 28.57 o 10 1 2 102.50 108.67 32.75 o 11 1 2 163.39 88.64 33.90 o 12 1 2 26.57 29.03 27.52 o 13 1 2 18.20 19.09 42.65 o 14 1 2 36.18 73.80 35.68 o 15 1 2 0.09 3.86 43.78 o -16 2 2 5.21 3.00 40.56 o -15 2 2 24.35 18.93 36.08 o -14 2 2 87.68 65.67 30.61 o -13 2 2 655.69 589.14 57.27 o -12 2 2 1130.46 1039.42 46.57 o -11 2 2 1369.58 1363.78 47.81 o -10 2 2 586.51 581.11 32.95 o -9 2 2 85.66 106.73 22.82 o -8 2 2 26.37 67.13 47.23 o -7 2 2 1048.89 1082.65 71.70 o -6 2 2 1515.63 1480.98 50.82 o -5 2 2 569.04 588.05 31.37 o -4 2 2 587.92 602.63 17.60 o -3 2 2 3471.95 3670.73 267.88 o -2 2 2 1163.99 1266.97 45.49 o -1 2 2 12555.04 12816.26 211.59 o 0 2 2 2280.80 2352.93 32.61 o 1 2 2 3298.97 3474.28 63.48 o 2 2 2 7.47 23.67 7.86 o 3 2 2 4926.94 5195.44 158.62 o 4 2 2 5935.24 6267.38 248.32 o 5 2 2 963.91 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