#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/88/2218897.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_2218897_Fobs loop_ _publ_author_name 'Nawaz, H.' 'Akhter, Zareen' 'Bolte, Michael' 'Butt, M .S.' 'Siddiqi, Humaira M.' _publ_section_title ; 1,1,1,3,3,3-Hexafluoro-2,2-bis[4-(4-nitrophenoxy)phenyl]propane ; _journal_coeditor_code BQ2089 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1537 _journal_volume 64 _journal_year 2008 _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 98.248 _cell_angle_gamma 90.000 _cell_length_a 25.5230 _cell_length_b 10.5530 _cell_length_c 9.3869 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.8218 _[local]_cod_data_source_file bq2089Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' za11 in P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 212.35 _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 5 0 0 19417.58 17436.83 1249.07 o 6 0 0 8236.77 7128.66 721.73 o 7 0 0 4855.36 4386.25 74.95 o 8 0 0 4.08 3678.13 2154.85 o 9 0 0 2.84 -11.30 26.02 o 10 0 0 534.04 464.49 31.26 o 11 0 0 437.63 468.65 54.07 o 12 0 0 1204.07 1151.31 40.90 o 13 0 0 286.74 324.98 49.84 o 14 0 0 3.71 6.91 33.27 o 15 0 0 0.04 -16.04 26.09 o 16 0 0 1581.85 1672.36 40.06 o 17 0 0 68.81 84.38 37.87 o 18 0 0 7.25 33.92 47.55 o 19 0 0 598.65 552.87 31.44 o 20 0 0 704.53 666.72 32.33 o 21 0 0 47.13 93.23 31.85 o 22 0 0 4245.84 4178.28 92.44 o 23 0 0 5454.72 5432.24 157.96 o 24 0 0 155.39 137.92 32.98 o 25 0 0 12.87 77.65 26.57 o 26 0 0 769.65 736.50 35.74 o 27 0 0 0.41 8.15 32.59 o 28 0 0 895.99 905.95 39.82 o 29 0 0 4.81 16.88 55.12 o 30 0 0 878.14 862.13 40.55 o 4 1 0 12.55 23.65 18.23 o 5 1 0 16107.05 14827.73 454.15 o 6 1 0 5025.19 4475.26 56.18 o 7 1 0 477.71 410.79 23.34 o 8 1 0 313.63 295.72 22.89 o 9 1 0 427.14 378.59 22.74 o 10 1 0 4099.55 3828.40 103.92 o 11 1 0 307.36 217.41 125.78 o 12 1 0 443.98 400.96 22.33 o 13 1 0 0.00 -15.68 18.33 o 14 1 0 334.11 390.63 24.27 o 15 1 0 217.20 182.47 18.29 o 16 1 0 661.93 668.34 27.21 o 17 1 0 1041.50 1057.78 27.15 o 18 1 0 44.18 34.81 19.43 o 19 1 0 18.26 23.52 19.52 o 20 1 0 430.39 395.94 21.10 o 21 1 0 601.05 595.76 23.51 o 22 1 0 19.71 39.14 17.11 o 23 1 0 233.74 238.32 21.10 o 24 1 0 47.06 65.82 22.86 o 25 1 0 8.59 -0.65 21.28 o 26 1 0 85.47 105.10 20.80 o 27 1 0 508.29 509.70 27.06 o 28 1 0 56.73 79.29 30.32 o 29 1 0 71.61 108.06 27.25 o 30 1 0 3.44 6.88 25.73 o 0 2 0 6127.90 5952.48 222.36 o 1 2 0 3011.83 2980.36 53.39 o 2 2 0 15575.68 16004.74 136.67 o 3 2 0 32866.77 35801.47 378.87 o 4 2 0 2707.78 2486.22 60.00 o 5 2 0 1.29 -5.62 28.65 o 6 2 0 4.33 23.64 28.67 o 7 2 0 3666.01 3440.81 49.57 o 8 2 0 7211.25 7255.37 99.76 o 9 2 0 0.18 -35.14 41.60 o 10 2 0 3009.70 2980.26 45.05 o 11 2 0 419.83 424.23 47.56 o 12 2 0 5014.51 5019.95 75.15 o 13 2 0 2369.41 2462.03 53.56 o 14 2 0 1969.37 1798.27 70.33 o 15 2 0 80.80 41.34 20.82 o 16 2 0 13.80 28.95 23.13 o 17 2 0 945.05 1005.60 25.16 o 18 2 0 751.44 755.14 27.07 o 19 2 0 31.26 42.65 17.80 o 20 2 0 3.02 -0.08 27.07 o 21 2 0 194.93 191.63 26.30 o 22 2 0 13.65 34.25 24.66 o 23 2 0 0.75 18.59 34.21 o 24 2 0 189.93 167.74 31.21 o 25 2 0 0.33 -5.42 26.94 o 26 2 0 225.99 198.00 24.82 o 27 2 0 66.76 25.50 25.79 o 28 2 0 271.52 269.45 25.05 o 29 2 0 112.40 90.39 31.63 o 30 2 0 20.55 59.70 31.84 o 1 3 0 10718.75 10891.62 148.13 o 2 3 0 2457.00 2454.39 41.84 o 3 3 0 2314.94 2313.26 47.69 o 4 3 0 1225.27 1116.74 38.03 o 5 3 0 163.33 142.05 34.36 o 6 3 0 375.95 353.75 30.53 o 7 3 0 2009.64 1934.11 46.71 o 8 3 0 76.83 73.52 24.79 o 9 3 0 725.84 753.99 28.92 o 10 3 0 1907.04 1972.67 79.88 o 11 3 0 762.54 768.03 30.99 o 12 3 0 1703.45 1783.55 32.38 o 13 3 0 6554.12 6841.08 55.46 o 14 3 0 196.62 217.74 78.77 o 15 3 0 800.76 826.56 32.89 o 16 3 0 284.37 304.77 33.27 o 17 3 0 184.49 196.27 25.14 o 18 3 0 1.62 19.44 21.24 o 19 3 0 150.18 201.72 36.50 o 20 3 0 121.73 119.50 24.33 o 21 3 0 280.74 309.07 26.94 o 22 3 0 102.62 93.79 23.41 o 23 3 0 6.05 17.56 28.04 o 24 3 0 1.63 18.37 30.31 o 25 3 0 102.31 110.58 24.41 o 26 3 0 6.33 39.27 32.29 o 27 3 0 15.76 45.82 26.17 o 28 3 0 33.60 -0.32 31.96 o 29 3 0 6.49 -2.57 23.29 o 0 4 0 12040.70 12609.82 433.90 o 1 4 0 5047.42 4978.43 116.17 o 2 4 0 6231.57 6486.03 58.76 o 3 4 0 19.87 39.89 17.57 o 4 4 0 762.72 803.42 27.46 o 5 4 0 1025.68 976.71 27.69 o 6 4 0 323.43 346.51 24.50 o 7 4 0 2829.82 3159.56 46.03 o 8 4 0 0.72 13.12 29.98 o 9 4 0 442.48 486.44 34.72 o 10 4 0 3071.99 3236.84 79.88 o 11 4 0 1357.50 1449.82 34.09 o 12 4 0 322.78 324.51 26.56 o 13 4 0 267.47 299.99 21.19 o 14 4 0 401.11 413.65 23.45 o 15 4 0 731.80 716.33 25.99 o 16 4 0 71.42 80.61 27.42 o 17 4 0 74.31 117.22 28.70 o 18 4 0 802.69 894.11 33.18 o 19 4 0 16.00 18.46 20.12 o 20 4 0 1.32 6.64 24.76 o 21 4 0 216.33 186.23 22.50 o 22 4 0 144.99 121.18 38.92 o 23 4 0 39.36 30.31 26.46 o 24 4 0 186.59 218.20 32.05 o 25 4 0 106.60 112.16 24.11 o 26 4 0 29.01 19.73 32.08 o 27 4 0 4.43 24.20 30.69 o 28 4 0 221.43 273.08 24.34 o 29 4 0 227.90 226.63 32.14 o 1 5 0 9955.59 10417.22 177.47 o 2 5 0 1516.02 1611.39 31.65 o 3 5 0 1088.68 1051.54 27.91 o 4 5 0 0.16 19.70 19.81 o 5 5 0 274.80 265.92 25.07 o 6 5 0 4006.85 4184.99 82.17 o 7 5 0 895.27 894.72 31.89 o 8 5 0 618.60 603.33 52.55 o 9 5 0 3118.93 3212.29 132.89 o 10 5 0 40.99 55.42 48.11 o 11 5 0 137.19 172.12 39.12 o 12 5 0 795.39 822.24 30.07 o 13 5 0 53.89 61.43 32.80 o 14 5 0 7.84 7.74 22.80 o 15 5 0 757.09 756.17 28.50 o 16 5 0 138.03 162.08 21.71 o 17 5 0 27.07 58.00 28.12 o 18 5 0 20.11 52.83 27.90 o 19 5 0 69.88 63.74 22.64 o 20 5 0 59.26 51.75 28.95 o 21 5 0 244.63 229.51 29.72 o 22 5 0 479.74 462.30 29.56 o 23 5 0 192.48 133.18 32.01 o 24 5 0 251.48 241.20 28.90 o 25 5 0 2.19 -4.70 29.57 o 26 5 0 88.71 82.93 28.46 o 27 5 0 20.52 22.56 27.37 o 28 5 0 27.35 32.78 31.77 o 0 6 0 4130.78 4253.86 60.12 o 1 6 0 906.07 827.37 23.67 o 2 6 0 3432.50 3453.04 90.38 o 3 6 0 1858.22 2043.04 34.55 o 4 6 0 2528.95 2766.26 38.61 o 5 6 0 555.89 587.66 29.56 o 6 6 0 1949.86 2065.23 39.06 o 7 6 0 164.98 175.94 23.99 o 8 6 0 173.97 171.74 21.94 o 9 6 0 23.65 25.12 21.99 o 10 6 0 112.88 91.09 21.43 o 11 6 0 695.33 726.47 61.86 o 12 6 0 92.82 91.64 23.51 o 13 6 0 19.80 41.76 25.74 o 14 6 0 5.37 24.95 25.97 o 15 6 0 13.62 51.29 32.87 o 16 6 0 94.15 108.13 23.96 o 17 6 0 1.01 -15.96 27.71 o 18 6 0 122.90 120.47 23.37 o 19 6 0 211.95 167.34 26.70 o 20 6 0 7.58 17.02 25.82 o 21 6 0 11.75 8.21 24.14 o 22 6 0 237.27 242.60 29.71 o 23 6 0 41.66 51.21 41.82 o 24 6 0 3.14 13.83 33.01 o 25 6 0 51.09 94.48 30.68 o 26 6 0 186.10 189.23 31.51 o 27 6 0 0.04 -3.78 24.87 o 1 7 0 17.29 18.47 17.30 o 2 7 0 835.05 784.98 25.98 o 3 7 0 293.22 333.37 22.81 o 4 7 0 1658.75 1721.92 37.43 o 5 7 0 169.45 178.11 28.44 o 6 7 0 82.87 73.83 24.44 o 7 7 0 0.51 0.83 24.29 o 8 7 0 2128.55 2115.70 36.40 o 9 7 0 190.72 211.03 25.06 o 10 7 0 112.24 100.43 20.59 o 11 7 0 829.52 849.56 34.03 o 12 7 0 1592.64 1572.59 51.40 o 13 7 0 234.36 234.98 28.49 o 14 7 0 55.05 47.39 22.17 o 15 7 0 251.71 263.99 23.92 o 16 7 0 5.12 34.91 19.09 o 17 7 0 13.82 -7.96 22.24 o 18 7 0 2.84 33.26 31.15 o 19 7 0 31.24 57.41 27.23 o 20 7 0 404.21 426.96 28.97 o 21 7 0 12.94 53.98 31.35 o 22 7 0 18.97 30.87 26.17 o 23 7 0 58.80 110.38 26.53 o 24 7 0 3.62 21.91 29.72 o 25 7 0 33.59 39.51 35.86 o 0 8 0 378.68 383.37 37.38 o 1 8 0 156.43 123.50 21.74 o 2 8 0 426.48 472.08 23.92 o 3 8 0 173.93 173.95 24.87 o 4 8 0 796.50 757.25 31.71 o 5 8 0 83.43 98.65 21.44 o 6 8 0 7.27 20.51 25.43 o 7 8 0 4999.93 5069.87 136.08 o 8 8 0 1567.85 1476.69 35.54 o 9 8 0 136.30 162.77 27.08 o 10 8 0 90.75 79.62 25.63 o 11 8 0 66.95 79.36 32.69 o 12 8 0 300.64 284.71 31.09 o 13 8 0 702.81 667.82 33.54 o 14 8 0 1092.46 1156.82 36.79 o 15 8 0 850.68 848.42 35.14 o 16 8 0 80.96 97.61 23.68 o 17 8 0 177.53 174.56 28.03 o 18 8 0 7.49 26.95 24.00 o 19 8 0 421.62 432.52 27.10 o 20 8 0 97.97 97.89 25.18 o 21 8 0 13.69 33.79 29.51 o 22 8 0 11.50 32.62 24.77 o 23 8 0 88.88 73.02 24.96 o 24 8 0 0.83 32.23 64.81 o 1 9 0 693.83 624.34 31.75 o 2 9 0 0.16 -2.21 21.23 o 3 9 0 193.30 213.07 21.80 o 4 9 0 5.68 -14.56 28.78 o 5 9 0 53.98 67.96 25.95 o 6 9 0 2285.88 2238.32 43.39 o 7 9 0 2.00 -5.73 25.97 o 8 9 0 519.05 503.50 28.32 o 9 9 0 0.09 13.64 24.93 o 10 9 0 147.17 189.98 29.97 o 11 9 0 114.94 113.21 29.35 o 12 9 0 20.36 40.47 29.96 o 13 9 0 36.82 38.76 23.64 o 14 9 0 9.23 17.61 24.03 o 15 9 0 185.67 154.88 28.08 o 16 9 0 461.36 417.05 29.47 o 17 9 0 599.05 594.82 28.18 o 18 9 0 54.23 53.13 21.68 o 19 9 0 0.95 -0.64 34.83 o 20 9 0 0.25 36.58 24.72 o 21 9 0 10.88 44.44 30.90 o 0 10 0 59.31 39.31 31.33 o 1 10 0 174.46 170.07 23.86 o 2 10 0 5.25 13.87 20.03 o 3 10 0 168.19 158.70 24.76 o 4 10 0 573.11 545.01 45.00 o 5 10 0 1.11 15.77 26.51 o 6 10 0 235.33 227.36 27.16 o 7 10 0 71.44 97.51 26.74 o 8 10 0 85.50 91.56 26.76 o 9 10 0 116.43 128.87 30.82 o 10 10 0 77.49 72.07 27.08 o 11 10 0 1.12 -2.14 24.49 o 12 10 0 102.70 81.47 31.59 o 13 10 0 110.50 118.25 31.19 o 14 10 0 157.27 176.82 26.24 o 15 10 0 156.82 188.55 29.91 o 16 10 0 61.98 64.79 26.73 o 17 10 0 14.46 3.91 22.67 o 18 10 0 2.93 7.39 30.72 o 19 10 0 27.00 49.84 28.81 o 1 11 0 52.88 32.24 25.59 o 2 11 0 54.39 58.05 28.56 o 3 11 0 12.55 22.70 32.87 o 4 11 0 0.02 -23.58 24.76 o 5 11 0 7.32 39.82 22.10 o 6 11 0 297.40 231.67 25.67 o 7 11 0 132.41 131.45 23.17 o 8 11 0 31.53 46.71 23.62 o 9 11 0 7.96 13.71 28.48 o 10 11 0 1.76 27.67 28.84 o 11 11 0 68.33 113.92 29.42 o 12 11 0 21.90 28.83 32.83 o 13 11 0 38.28 69.53 29.26 o 14 11 0 3.18 15.29 27.59 o 15 11 0 3.23 3.11 27.52 o 0 12 0 19.66 30.77 34.37 o 1 12 0 0.57 7.56 27.83 o 2 12 0 19.25 21.74 35.38 o 3 12 0 31.35 60.72 29.91 o 4 12 0 44.94 61.89 39.04 o 5 12 0 0.40 22.97 30.62 o 6 12 0 324.80 333.97 36.01 o 7 12 0 0.29 10.47 35.74 o 8 12 0 0.05 -12.38 35.39 o 9 12 0 8.91 9.71 31.42 o 10 12 0 2.55 24.22 32.14 o -30 1 1 5.10 36.59 30.76 o -29 1 1 21.83 35.71 23.40 o -28 1 1 126.92 123.27 21.24 o -27 1 1 22.52 36.44 31.33 o -26 1 1 768.27 712.61 29.54 o -25 1 1 504.68 484.82 27.13 o -24 1 1 15.11 18.85 25.99 o -23 1 1 106.36 111.96 28.94 o -22 1 1 605.57 621.15 28.51 o -21 1 1 77.29 41.23 21.87 o -20 1 1 115.52 105.57 21.03 o -19 1 1 6.25 -4.00 20.96 o -18 1 1 1626.80 1693.48 39.51 o -17 1 1 21.24 26.95 19.39 o -16 1 1 81.92 72.75 17.52 o -15 1 1 401.94 382.05 26.78 o -14 1 1 1675.23 1669.87 57.37 o -13 1 1 2173.06 2262.44 51.13 o -12 1 1 163.57 120.40 16.71 o -11 1 1 532.44 588.45 28.07 o -10 1 1 45.73 7.28 20.38 o -9 1 1 88.52 -18.15 46.04 o -8 1 1 3212.78 3152.87 196.13 o -7 1 1 8284.74 7942.56 345.35 o -6 1 1 14717.12 13048.76 423.30 o -5 1 1 6662.30 5828.43 100.95 o 2 1 1 549.90 519.90 48.59 o 3 1 1 15699.12 15794.75 445.81 o 4 1 1 3904.50 3685.38 207.95 o 5 1 1 1380.95 1290.43 111.63 o 6 1 1 3699.34 3455.27 104.25 o 7 1 1 872.89 799.71 104.37 o 8 1 1 248.52 221.07 19.81 o 9 1 1 1570.18 1526.67 32.67 o 10 1 1 2040.22 2013.91 57.88 o 11 1 1 2253.17 2307.74 31.64 o 12 1 1 1494.79 1459.90 27.15 o 13 1 1 1068.55 1091.67 38.06 o 14 1 1 672.06 646.50 21.99 o 15 1 1 50.78 52.71 17.59 o 16 1 1 1.23 14.53 16.09 o 17 1 1 0.85 19.67 25.39 o 18 1 1 32.14 23.88 17.63 o 19 1 1 340.41 328.43 27.08 o 20 1 1 1.00 45.54 18.62 o 21 1 1 230.00 239.93 25.77 o 22 1 1 65.76 85.88 22.27 o 23 1 1 349.76 383.05 22.99 o 24 1 1 1.76 -21.00 21.00 o 25 1 1 92.03 74.76 24.58 o 26 1 1 103.64 105.84 23.52 o 27 1 1 303.76 298.56 24.05 o 28 1 1 48.88 29.53 28.77 o 29 1 1 981.98 1001.45 34.24 o 30 1 1 57.12 33.45 43.33 o -30 2 1 2.82 1.52 31.21 o -29 2 1 20.49 89.60 30.91 o -28 2 1 24.94 17.41 33.66 o -27 2 1 2.99 18.69 22.15 o -26 2 1 20.79 50.16 21.99 o -25 2 1 9.72 22.55 23.70 o -24 2 1 21.31 53.20 27.47 o -23 2 1 249.79 270.57 26.69 o -22 2 1 81.49 106.85 29.25 o -21 2 1 403.81 340.98 23.72 o -20 2 1 525.94 498.17 26.80 o -19 2 1 19.04 19.94 24.53 o -18 2 1 0.10 -8.27 28.23 o -17 2 1 824.76 812.17 26.43 o -16 2 1 1.21 30.99 26.16 o -15 2 1 20.04 -20.72 24.10 o -14 2 1 1003.89 1052.54 26.87 o -13 2 1 90.85 83.08 22.59 o -12 2 1 696.49 778.40 28.39 o -11 2 1 48.56 33.88 21.25 o -10 2 1 6631.45 6639.80 234.11 o -9 2 1 80.01 53.11 30.33 o -8 2 1 1055.96 978.60 37.80 o -7 2 1 9038.08 8468.26 92.28 o -6 2 1 905.26 801.62 40.01 o -5 2 1 146.16 146.22 36.43 o -4 2 1 779.52 743.34 40.91 o -3 2 1 2111.18 1807.94 64.17 o -2 2 1 79.99 57.01 17.43 o -1 2 1 556.19 536.40 26.75 o 0 2 1 104.46 96.10 18.77 o 1 2 1 28.15 50.64 18.97 o 2 2 1 3882.87 3764.58 77.07 o 3 2 1 5892.21 5783.21 83.27 o 4 2 1 38.89 23.91 25.12 o 5 2 1 2638.20 2540.84 42.81 o 6 2 1 23.99 19.19 21.40 o 7 2 1 498.98 468.21 23.68 o 8 2 1 2483.26 2319.68 58.40 o 9 2 1 905.20 823.03 24.88 o 10 2 1 5738.17 5998.03 108.17 o 11 2 1 656.30 662.23 24.41 o 12 2 1 804.96 740.50 27.73 o 13 2 1 3648.48 3818.81 39.58 o 14 2 1 53.48 10.54 26.54 o 15 2 1 1012.20 973.29 25.19 o 16 2 1 225.28 221.09 22.38 o 17 2 1 1.04 5.10 18.51 o 18 2 1 98.70 122.82 17.31 o 19 2 1 108.09 108.68 20.54 o 20 2 1 668.62 687.76 21.65 o 21 2 1 59.47 87.80 24.23 o 22 2 1 57.45 66.87 17.99 o 23 2 1 0.76 -12.44 28.31 o 24 2 1 49.68 84.70 27.57 o 25 2 1 0.96 52.64 28.42 o 26 2 1 16.05 -6.04 28.23 o 27 2 1 72.52 60.12 25.26 o 28 2 1 93.02 92.98 34.54 o 29 2 1 44.62 91.20 35.17 o -30 3 1 156.10 162.94 37.50 o -29 3 1 14.29 34.10 25.48 o -28 3 1 23.11 56.18 29.98 o -27 3 1 409.14 390.45 26.99 o -26 3 1 1.44 -26.86 26.86 o -25 3 1 400.00 411.64 32.72 o -24 3 1 26.04 50.90 34.73 o -23 3 1 0.77 8.93 22.17 o -22 3 1 19.25 -13.45 20.21 o -21 3 1 29.07 38.09 20.17 o -20 3 1 147.96 180.62 26.38 o -19 3 1 127.48 177.07 29.17 o -18 3 1 145.69 141.91 25.22 o -17 3 1 150.06 49.23 43.62 o -16 3 1 4363.65 4663.34 65.34 o -15 3 1 109.54 96.26 21.84 o -14 3 1 121.23 124.29 22.16 o -13 3 1 749.81 751.73 25.28 o -12 3 1 6.32 38.51 32.13 o -11 3 1 14690.15 15543.70 261.03 o -10 3 1 1323.85 1315.79 183.67 o -9 3 1 230.89 219.98 26.89 o -8 3 1 362.37 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