#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014492.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_2014492_Fobs loop_ _publ_author_name 'Spencer, Elinor C.' 'Baby Mariyatra, M.' 'Howard, Judith A. K.' 'Panchanatheswaran, K.' _publ_section_title ; The 2:1 adducts of (benzoylmethylene)triphenylphosphorane with fumaric and terephthalic acids ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o839 _journal_page_last o842 _journal_volume 60 _journal_year 2004 _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 102.500 _cell_angle_gamma 90.000 _cell_length_a 13.0883 _cell_length_b 9.7883 _cell_length_c 17.9970 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7692 _[local]_cod_data_source_file gd1343Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 03ecs016 in P2(1)/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 194.73 #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 34.6065 1.2443 35.3262 0.0000 2 0 0 3.4877 0.1951 4.3045 0.0000 3 0 0 28.6310 0.5944 28.2149 0.0000 4 0 0 37.1105 0.7658 35.4063 0.0000 5 0 0 18.9200 0.5173 18.7960 0.0000 6 0 0 54.4152 1.3711 53.7238 0.0000 7 0 0 59.8945 1.5084 57.6044 0.0000 8 0 0 67.0223 1.6843 65.0646 0.0000 9 0 0 16.3554 0.5081 -17.5976 0.0000 10 0 0 5.0192 0.5836 -5.5736 0.0000 11 0 0 4.6679 0.9921 -5.5490 0.0000 12 0 0 22.5564 0.6674 22.1299 0.0000 13 0 0 11.6459 0.8181 11.4665 0.0000 14 0 0 0.7993 1.7991 2.3935 0.0000 15 0 0 17.0820 0.9317 -15.6089 0.0000 16 0 0 18.7077 0.9887 -18.0003 0.0000 1 1 0 84.0424 0.9880 -86.0499 0.0000 2 1 0 60.9299 0.8129 -61.4761 0.0000 3 1 0 5.9569 0.1741 5.3698 0.0000 4 1 0 65.7671 0.9592 66.0328 0.0000 5 1 0 4.2763 0.2839 5.0844 0.0000 6 1 0 18.3263 0.3665 -17.9998 0.0000 7 1 0 26.8442 0.5072 26.2860 0.0000 8 1 0 59.4594 1.0613 -58.1440 0.0000 9 1 0 23.9332 0.4191 -23.8825 0.0000 10 1 0 28.5831 0.4901 27.5921 0.0000 11 1 0 16.8304 0.3435 17.4115 0.0000 12 1 0 9.4544 0.4073 9.7850 0.0000 13 1 0 4.5602 0.6287 5.7006 0.0000 14 1 0 8.7101 0.6295 -9.0231 0.0000 15 1 0 8.0263 0.6913 -8.2530 0.0000 16 1 0 8.3516 1.6093 8.5221 0.0000 0 2 0 39.7975 0.9989 -40.3209 0.0000 1 2 0 165.1053 2.3774 -168.7052 0.0000 2 2 0 20.6406 0.3439 21.1012 0.0000 3 2 0 15.5735 0.2822 -15.0018 0.0000 4 2 0 3.9514 0.2378 -3.5620 0.0000 5 2 0 45.8702 0.7338 44.4745 0.0000 6 2 0 54.0011 0.8622 -52.9266 0.0000 7 2 0 64.6827 1.0287 -63.2180 0.0000 8 2 0 1.8997 0.6252 1.9123 0.0000 9 2 0 30.0430 0.5080 30.7824 0.0000 10 2 0 12.6445 0.2977 13.2270 0.0000 11 2 0 1.0589 1.0542 -0.8829 0.0000 12 2 0 15.9722 0.3425 -16.1932 0.0000 13 2 0 6.4836 0.4225 -6.7152 0.0000 14 2 0 6.2743 0.9671 6.7798 0.0000 15 2 0 9.4373 0.7501 9.7084 0.0000 16 2 0 7.2803 0.7547 8.4047 0.0000 1 3 0 43.3281 0.7726 43.0218 0.0000 2 3 0 24.5037 0.4062 24.7964 0.0000 3 3 0 30.3588 0.4957 -31.1500 0.0000 4 3 0 8.2642 0.2260 -9.0558 0.0000 5 3 0 16.4750 0.2825 16.0853 0.0000 6 3 0 76.4570 1.1171 -73.1901 0.0000 7 3 0 17.7066 0.4402 18.5319 0.0000 8 3 0 6.3473 0.2861 7.2732 0.0000 9 3 0 12.9401 0.2964 13.2230 0.0000 10 3 0 17.9939 0.3556 -18.1353 0.0000 11 3 0 25.4488 0.4547 -25.6064 0.0000 12 3 0 5.0057 0.7021 5.4454 0.0000 13 3 0 10.8064 0.6256 12.1230 0.0000 14 3 0 1.7361 1.6585 -2.3445 0.0000 15 3 0 8.0203 0.7127 9.1604 0.0000 16 3 0 3.1716 1.7664 2.4710 0.0000 0 4 0 30.9104 1.1331 30.6508 0.0000 1 4 0 43.8539 0.7857 43.7143 0.0000 2 4 0 3.0834 0.4572 -3.2429 0.0000 3 4 0 4.6624 0.3032 4.6237 0.0000 4 4 0 1.5681 0.7003 -2.4646 0.0000 5 4 0 27.7940 0.4681 27.7924 0.0000 6 4 0 39.1219 0.5879 -36.8964 0.0000 7 4 0 22.6476 0.3711 22.3866 0.0000 8 4 0 7.7643 0.2884 7.9797 0.0000 9 4 0 34.0428 0.5723 33.5405 0.0000 10 4 0 7.1407 0.3329 6.7942 0.0000 11 4 0 24.2176 0.4428 24.4186 0.0000 12 4 0 6.4890 0.4360 7.7081 0.0000 13 4 0 8.9053 0.5362 9.6523 0.0000 14 4 0 2.0386 1.4527 -3.3097 0.0000 15 4 0 4.8513 0.9857 4.6902 0.0000 1 5 0 4.0044 0.3603 4.5769 0.0000 2 5 0 0.1666 0.9496 -1.1486 0.0000 3 5 0 38.5083 0.7011 36.1112 0.0000 4 5 0 0.0000 0.8874 -0.2391 0.0000 5 5 0 38.4614 0.6295 36.5061 0.0000 6 5 0 0.0000 0.9543 -0.4062 0.0000 7 5 0 14.3904 0.2876 14.0326 0.0000 8 5 0 4.1604 0.3881 -4.3925 0.0000 9 5 0 10.2042 0.3097 10.4716 0.0000 10 5 0 13.4802 0.3326 13.3664 0.0000 11 5 0 2.2671 0.8442 2.5382 0.0000 12 5 0 6.3517 0.4473 6.8001 0.0000 13 5 0 15.8266 0.4210 15.9632 0.0000 14 5 0 4.8019 0.6685 -7.1790 0.0000 15 5 0 5.0456 0.9679 -6.0608 0.0000 0 6 0 44.0661 1.5951 41.8267 0.0000 1 6 0 4.6074 0.5146 6.1756 0.0000 2 6 0 26.3983 0.5066 -25.7344 0.0000 3 6 0 11.6112 0.3775 -11.9727 0.0000 4 6 0 9.2072 0.3081 9.0761 0.0000 5 6 0 21.4936 0.3930 21.2680 0.0000 6 6 0 21.8028 0.4000 -21.8379 0.0000 7 6 0 20.2141 0.3919 20.6084 0.0000 8 6 0 21.1465 0.3699 -21.4447 0.0000 9 6 0 25.2796 0.4233 -25.4523 0.0000 10 6 0 6.6202 0.3757 -6.5151 0.0000 11 6 0 29.0786 0.5183 -29.2704 0.0000 12 6 0 1.8333 1.3239 -1.6119 0.0000 13 6 0 6.0053 0.5092 7.2776 0.0000 14 6 0 9.4206 0.6540 -9.8813 0.0000 1 7 0 8.3438 0.3535 -9.1007 0.0000 2 7 0 3.5238 0.6229 -4.3889 0.0000 3 7 0 15.9445 0.3720 15.9936 0.0000 4 7 0 12.7669 0.3400 12.2741 0.0000 5 7 0 10.6738 0.3405 10.3388 0.0000 6 7 0 19.7646 0.3822 -20.2341 0.0000 7 7 0 1.9376 0.8829 -3.6978 0.0000 8 7 0 15.8660 0.3238 -16.3830 0.0000 9 7 0 1.1941 1.1136 1.8750 0.0000 10 7 0 9.7476 0.4102 10.3810 0.0000 11 7 0 2.3796 0.9534 2.1014 0.0000 12 7 0 11.1748 0.5328 11.9702 0.0000 13 7 0 9.6780 0.5823 9.6912 0.0000 0 8 0 22.2931 0.6418 -24.1519 0.0000 1 8 0 14.3944 0.4771 -15.0501 0.0000 2 8 0 14.4624 0.5303 14.4179 0.0000 3 8 0 10.0087 0.8506 -9.8943 0.0000 4 8 0 5.9117 0.3907 6.4479 0.0000 5 8 0 0.9837 1.1656 -3.1679 0.0000 6 8 0 26.6965 0.5360 -27.8784 0.0000 7 8 0 0.0000 1.3400 -0.0520 0.0000 8 8 0 11.1704 0.3778 11.3783 0.0000 9 8 0 0.0000 1.1474 -0.9538 0.0000 10 8 0 26.2558 0.4796 26.2657 0.0000 11 8 0 13.6825 0.3769 -14.7152 0.0000 12 8 0 5.7364 0.5807 6.8238 0.0000 1 9 0 18.8292 1.0016 19.5292 0.0000 2 9 0 16.3771 0.6147 17.1295 0.0000 3 9 0 16.0772 0.7900 -17.6464 0.0000 4 9 0 10.3817 0.8314 -11.1124 0.0000 5 9 0 5.1981 0.4768 -5.6758 0.0000 6 9 0 22.7435 0.5506 -22.9400 0.0000 7 9 0 2.3675 1.0223 3.2976 0.0000 8 9 0 12.3312 0.3927 12.5846 0.0000 9 9 0 7.0602 0.4347 7.4566 0.0000 10 9 0 21.7573 0.4092 -21.2382 0.0000 11 9 0 15.6091 0.4348 -15.9688 0.0000 0 10 0 0.0000 1.7298 -1.6313 0.0000 1 10 0 3.5623 1.0422 2.9384 0.0000 2 10 0 8.0327 0.6341 -7.2531 0.0000 3 10 0 14.1841 0.5890 -13.0703 0.0000 4 10 0 7.5356 0.6181 -7.5274 0.0000 5 10 0 0.0000 1.5440 -0.9767 0.0000 6 10 0 9.1143 0.6147 9.8175 0.0000 7 10 0 6.7017 0.7883 6.5590 0.0000 8 10 0 7.1100 0.5868 -7.6807 0.0000 9 10 0 16.8535 0.4671 -16.4577 0.0000 10 10 0 7.2882 0.5328 -8.2345 0.0000 1 11 0 3.2236 1.3664 -4.2751 0.0000 2 11 0 8.5257 0.6538 -8.5771 0.0000 3 11 0 2.1389 1.5689 1.3096 0.0000 4 11 0 15.5858 0.8555 15.7910 0.0000 5 11 0 23.7570 2.4595 22.4337 0.0000 6 11 0 15.1713 0.6466 14.3933 0.0000 7 11 0 11.7637 0.6508 -10.2158 0.0000 8 11 0 14.1512 0.6569 -13.5827 0.0000 0 12 0 22.8654 1.0638 -23.2370 0.0000 1 12 0 10.2830 0.6345 -9.8039 0.0000 2 12 0 3.6210 1.1070 -3.5303 0.0000 3 12 0 14.7775 1.0104 13.8008 0.0000 4 12 0 1.3745 1.6388 -1.0637 0.0000 5 12 0 5.1972 1.0344 5.8710 0.0000 -16 1 1 18.5965 0.6972 -17.0718 0.0000 -15 1 1 13.9157 0.6384 13.5112 0.0000 -14 1 1 4.4788 0.8487 -4.4276 0.0000 -13 1 1 15.4164 0.5494 -15.9419 0.0000 -12 1 1 17.2013 0.3554 17.6820 0.0000 -11 1 1 0.8415 1.0450 -0.8984 0.0000 -10 1 1 5.7232 0.3274 -5.2416 0.0000 -9 1 1 13.4732 0.2891 -13.7895 0.0000 -8 1 1 11.4926 0.3423 -11.2438 0.0000 -7 1 1 10.8984 0.2508 -11.5451 0.0000 -6 1 1 5.2771 0.2528 -5.5570 0.0000 -5 1 1 7.9735 0.2143 8.9678 0.0000 -4 1 1 72.5999 1.1465 -71.7568 0.0000 -3 1 1 71.6618 1.0426 71.2048 0.0000 -2 1 1 36.6111 0.4373 37.6720 0.0000 -1 1 1 51.7454 0.5526 -52.6674 0.0000 0 1 1 35.3240 0.5092 -36.2882 0.0000 1 1 1 10.1005 0.1551 10.2178 0.0000 2 1 1 62.6572 0.9032 62.3674 0.0000 3 1 1 39.8841 0.5405 -38.2904 0.0000 4 1 1 16.4021 0.2854 -16.5447 0.0000 5 1 1 7.3534 0.2317 6.8165 0.0000 6 1 1 15.0712 0.3188 14.4393 0.0000 7 1 1 17.4434 0.3599 15.9370 0.0000 8 1 1 7.1702 0.2814 7.6871 0.0000 9 1 1 7.7161 0.2936 -7.3995 0.0000 10 1 1 6.8757 0.3288 7.4661 0.0000 11 1 1 7.2288 0.4667 -8.0866 0.0000 12 1 1 9.7608 0.3580 -10.1791 0.0000 13 1 1 4.6400 0.6120 4.0132 0.0000 14 1 1 28.9912 0.6855 -29.1194 0.0000 15 1 1 10.0587 0.6667 9.6229 0.0000 16 1 1 10.8224 0.7060 10.0086 0.0000 -16 2 1 6.4969 0.7804 -5.7647 0.0000 -15 2 1 13.3119 0.6518 -12.9316 0.0000 -14 2 1 2.1968 1.5669 2.6225 0.0000 -13 2 1 1.0762 1.2249 1.6717 0.0000 -12 2 1 10.9680 0.3115 11.4679 0.0000 -11 2 1 16.3314 0.3420 -16.1499 0.0000 -10 2 1 0.5370 1.0210 -0.7876 0.0000 -9 2 1 47.1868 0.7630 -47.3035 0.0000 -8 2 1 31.3925 0.5242 30.3315 0.0000 -7 2 1 6.0656 0.2596 -6.7485 0.0000 -6 2 1 0.9912 1.0302 0.7820 0.0000 -5 2 1 38.2062 0.6166 39.0164 0.0000 -4 2 1 16.7545 0.2742 16.6376 0.0000 -3 2 1 119.5174 1.8816 -121.1130 0.0000 -2 2 1 94.7094 1.3652 93.7992 0.0000 -1 2 1 99.1920 1.4288 99.8369 0.0000 0 2 1 52.9106 0.9379 54.3476 0.0000 1 2 1 23.1038 0.3452 -23.7027 0.0000 2 2 1 102.2840 1.6112 102.2684 0.0000 3 2 1 84.4390 1.3313 -83.4453 0.0000 4 2 1 21.5747 0.3367 20.1942 0.0000 5 2 1 0.0000 0.8231 0.1315 0.0000 6 2 1 35.9493 0.6075 34.4476 0.0000 7 2 1 36.2747 0.5922 36.0459 0.0000 8 2 1 10.6189 0.3422 -10.9746 0.0000 9 2 1 18.2377 0.3594 -18.2133 0.0000 10 2 1 5.2390 0.6038 -5.4987 0.0000 11 2 1 24.7773 0.4428 -25.4218 0.0000 12 2 1 2.4286 0.8571 3.1868 0.0000 13 2 1 7.6697 0.4692 -8.3770 0.0000 14 2 1 6.6219 0.5356 7.1998 0.0000 15 2 1 4.1460 1.0836 5.2321 0.0000 16 2 1 14.5351 0.8954 -13.9348 0.0000 -16 3 1 7.5556 0.7323 -7.2077 0.0000 -15 3 1 1.2553 1.7913 1.4582 0.0000 -14 3 1 8.6650 0.7448 9.1122 0.0000 -13 3 1 13.4630 0.4648 14.2785 0.0000 -12 3 1 14.9388 0.3405 15.1137 0.0000 -11 3 1 10.7901 0.3119 -11.0110 0.0000 -10 3 1 2.7920 0.6209 -3.9057 0.0000 -9 3 1 31.0705 0.5256 -30.9098 0.0000 -8 3 1 2.1703 0.7413 2.9753 0.0000 -7 3 1 32.8600 0.5448 32.3590 0.0000 -6 3 1 21.7085 0.3509 21.4274 0.0000 -5 3 1 69.5914 1.0163 -68.9147 0.0000 -4 3 1 13.3864 0.2663 -14.9873 0.0000 -3 3 1 85.2079 1.3452 81.8390 0.0000 -2 3 1 6.5384 0.2078 -6.4319 0.0000 -1 3 1 27.1871 0.4972 -26.6321 0.0000 0 3 1 50.8165 0.9016 -48.7859 0.0000 1 3 1 82.2588 1.2976 -82.6145 0.0000 2 3 1 4.5848 0.2801 3.7448 0.0000 3 3 1 86.8915 1.3710 -85.4108 0.0000 4 3 1 25.4380 0.4260 -24.8191 0.0000 5 3 1 29.3332 0.4863 -28.0378 0.0000 6 3 1 42.1760 0.6287 43.5417 0.0000 7 3 1 3.2556 0.4037 -2.6987 0.0000 8 3 1 39.7104 0.6496 -38.2760 0.0000 9 3 1 22.8040 0.4092 -23.4320 0.0000 10 3 1 19.4291 0.3738 -19.8148 0.0000 11 3 1 5.8435 0.4430 -5.9963 0.0000 12 3 1 3.1435 0.6730 4.0181 0.0000 13 3 1 1.8331 1.4072 -0.3674 0.0000 14 3 1 0.0000 1.3719 -0.8091 0.0000 15 3 1 5.9711 0.8004 6.4422 0.0000 -15 4 1 10.0070 0.6710 9.0867 0.0000 -14 4 1 11.8302 0.7415 12.4535 0.0000 -13 4 1 0.0000 1.2973 0.8564 0.0000 -12 4 1 3.5009 0.5831 4.0962 0.0000 -11 4 1 8.2918 0.3334 -8.7902 0.0000 -10 4 1 54.8776 0.8873 53.9579 0.0000 -9 4 1 58.5829 0.9417 58.6706 0.0000 -8 4 1 22.2655 0.4026 23.5222 0.0000 -7 4 1 7.1093 0.2493 7.4843 0.0000 -6 4 1 24.5713 0.3932 -25.2750 0.0000 -5 4 1 8.6553 0.2553 -9.1447 0.0000 -4 4 1 36.3446 0.5928 33.3893 0.0000 -3 4 1 26.8009 0.4478 25.9759 0.0000 -2 4 1 65.5135 1.1598 66.0805 0.0000 -1 4 1 30.7988 0.6504 -29.9271 0.0000 0 4 1 28.1013 0.5180 -29.2047 0.0000 1 4 1 37.5704 0.8223 36.7760 0.0000 2 4 1 27.8385 0.4611 -27.3886 0.0000 3 4 1 27.3422 0.4564 -25.2420 0.0000 4 4 1 56.8619 0.9069 56.2131 0.0000 5 4 1 37.2368 0.6081 -34.9346 0.0000 6 4 1 8.2971 0.2377 -8.5467 0.0000 7 4 1 2.3399 0.5082 -3.3560 0.0000 8 4 1 36.8056 0.6095 -36.3319 0.0000 9 4 1 33.4717 0.5639 32.9036 0.0000 10 4 1 46.8115 0.7652 46.1013 0.0000 11 4 1 12.3763 0.4296 13.1739 0.0000 12 4 1 1.4017 1.2451 -1.1061 0.0000 13 4 1 7.2774 0.7607 7.8690 0.0000 14 4 1 8.4026 0.4966 -8.5151 0.0000 15 4 1 5.2805 0.8747 -4.9810 0.0000 -15 5 1 0.0000 1.8109 0.4189 0.0000 -14 5 1 14.7770 0.5471 -13.9574 0.0000 -13 5 1 23.2636 0.5055 -23.5097 0.0000 -12 5 1 0.0000 1.1915 0.0065 0.0000 -11 5 1 22.4050 0.4259 22.8111 0.0000 -10 5 1 39.4753 0.6581 39.0948 0.0000 -9 5 1 22.1978 0.4126 -22.2512 0.0000 -8 5 1 2.8058 0.5007 2.4390 0.0000 -7 5 1 11.1498 0.2679 -11.4255 0.0000 -6 5 1 15.3748 0.3317 -17.0380 0.0000 -5 5 1 8.4729 0.2654 8.8425 0.0000 -4 5 1 21.6776 0.3840 23.1784 0.0000 -3 5 1 21.0857 0.4177 22.7894 0.0000 -2 5 1 13.8043 0.3166 13.4011 0.0000 -1 5 1 41.1807 0.8577 -40.5885 0.0000 0 5 1 11.5312 0.4635 -12.9460 0.0000 1 5 1 20.8856 0.4806 20.4399 0.0000 2 5 1 54.8561 0.9796 53.9592 0.0000 3 5 1 7.4022 0.2535 7.8184 0.0000 4 5 1 20.7856 0.3731 19.5000 0.0000 5 5 1 13.2993 0.3553 -14.4489 0.0000 6 5 1 20.2547 0.3734 -21.2444 0.0000 7 5 1 0.0000 0.9329 -0.7214 0.0000 8 5 1 18.9970 0.3371 20.5432 0.0000 9 5 1 21.1649 0.4005 21.8380 0.0000 10 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