#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/13/2011397.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_2011397_Fobs loop_ _publ_author_name 'Pink, Maren' 'Britton, Doyle' 'Noland, Wayland E.' 'Pinnow, Matthew J.' _publ_section_title ; 2,4,6-Trichlorophenylisonitrile and 2,4,6-trichlorobenzonitrile ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1271 _journal_page_last 1273 _journal_volume 56 _journal_year 2000 _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 90.975 _cell_angle_gamma 90.000 _cell_length_a 3.8742 _cell_length_b 15.8897 _cell_length_c 12.9067 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file bk1548nitrilesup3.hkl _[local]_cod_data_source_block nitrile #BEGIN Tags that were not found in dictionaries: _shelx_title ' 00119m in P2(1)/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 160.87 #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_meas _refln_F_sigma _refln_A_calc _refln_B_calc 1 0 0 25.3034 0.5838 -23.8024 0.0000 2 0 0 73.1903 0.4793 -71.9087 0.0000 3 0 0 14.2395 0.2752 -14.1838 0.0000 4 0 0 35.4706 0.5525 34.1772 0.0000 5 0 0 0.0000 1.9545 -2.2017 0.0000 1 1 0 45.3895 0.2130 43.9712 0.0000 2 1 0 11.3333 0.1250 11.2589 0.0000 3 1 0 1.6536 0.5951 -1.2627 0.0000 4 1 0 4.5646 0.5500 -3.8199 0.0000 5 1 0 7.6734 0.7731 -6.9983 0.0000 0 2 0 1.0213 0.1877 -0.4537 0.0000 1 2 0 30.9289 0.1434 -30.1598 0.0000 2 2 0 23.6894 0.1158 -24.0064 0.0000 3 2 0 9.5594 0.2789 9.3319 0.0000 4 2 0 10.0403 0.5365 10.1862 0.0000 5 2 0 1.8011 1.8380 -2.4880 0.0000 1 3 0 74.7098 0.1987 -75.0196 0.0000 2 3 0 1.0210 0.6062 -1.7150 0.0000 3 3 0 24.7977 0.2346 24.6189 0.0000 4 3 0 7.7744 0.4514 8.3233 0.0000 0 4 0 25.5203 0.2603 -25.6990 0.0000 1 4 0 18.9860 0.1539 -19.2659 0.0000 2 4 0 1.6561 0.6834 1.2554 0.0000 3 4 0 3.7406 0.3108 3.5490 0.0000 4 4 0 1.5727 1.3134 -2.3126 0.0000 1 5 0 34.1185 0.1913 -34.2395 0.0000 2 5 0 23.5536 0.2099 -23.0329 0.0000 3 5 0 18.8915 0.1976 18.9836 0.0000 4 5 0 3.9533 0.6523 4.4147 0.0000 0 6 0 63.9071 0.4859 63.1593 0.0000 1 6 0 41.8652 0.3798 40.4036 0.0000 2 6 0 14.0554 0.1885 -13.9455 0.0000 3 6 0 10.5009 0.1971 -10.0584 0.0000 4 6 0 4.6553 0.4318 5.5658 0.0000 1 7 0 51.2446 0.3527 49.7039 0.0000 2 7 0 11.4790 0.1885 11.9467 0.0000 3 7 0 10.1275 0.2010 -10.3679 0.0000 4 7 0 15.2221 0.2693 -14.7868 0.0000 0 8 0 21.0002 0.1462 -20.3934 0.0000 1 8 0 10.6879 0.1800 -11.1987 0.0000 2 8 0 17.0936 0.1655 -16.6036 0.0000 3 8 0 12.0391 0.2926 11.9510 0.0000 4 8 0 7.4877 0.2938 7.3341 0.0000 1 9 0 40.1803 0.2694 -40.0114 0.0000 2 9 0 1.8014 0.5424 1.4219 0.0000 3 9 0 8.3520 0.2679 8.5464 0.0000 4 9 0 7.4768 0.3260 7.3509 0.0000 0 10 0 42.7405 0.4372 43.5513 0.0000 1 10 0 1.3730 0.6636 -0.4250 0.0000 2 10 0 34.3120 0.2084 -34.3396 0.0000 3 10 0 6.9332 0.3603 -7.0500 0.0000 4 10 0 11.4180 0.2875 11.1587 0.0000 1 11 0 43.1022 0.2824 -42.9065 0.0000 2 11 0 4.3199 0.3282 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26.3964 0.2350 -27.4800 0.0000 2 6 1 33.0728 0.1777 -33.2105 0.0000 3 6 1 7.7262 0.3263 7.5968 0.0000 4 6 1 9.1781 0.3200 9.3539 0.0000 -4 7 1 12.8374 0.2389 13.0356 0.0000 -3 7 1 13.5849 0.2078 13.6514 0.0000 -2 7 1 34.6565 0.1796 -34.2520 0.0000 -1 7 1 11.3912 0.1252 -11.6316 0.0000 0 7 1 43.3063 0.2015 42.6723 0.0000 1 7 1 25.7667 0.1342 25.5613 0.0000 2 7 1 8.5777 0.1788 8.0987 0.0000 3 7 1 21.4600 0.3628 -21.1768 0.0000 4 7 1 5.1969 0.4105 5.2989 0.0000 -4 8 1 3.1628 0.5901 3.1525 0.0000 -3 8 1 17.1883 0.2074 -17.4615 0.0000 -2 8 1 19.7344 0.1675 -19.5532 0.0000 -1 8 1 26.7979 0.2215 28.2685 0.0000 0 8 1 29.3129 0.2763 29.7543 0.0000 1 8 1 48.0199 0.2650 -47.9380 0.0000 2 8 1 14.1681 0.1748 -14.9370 0.0000 3 8 1 25.4891 0.2514 25.9479 0.0000 4 8 1 3.9179 0.5559 3.7223 0.0000 -4 9 1 1.9028 1.3176 -1.5480 0.0000 -3 9 1 9.6988 0.2153 9.7535 0.0000 -2 9 1 5.1973 0.2313 -5.0149 0.0000 -1 9 1 27.5808 0.1371 -28.0157 0.0000 0 9 1 35.0489 0.2269 -35.0829 0.0000 1 9 1 9.5441 0.1862 10.1553 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