#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:45:19 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180802 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/33/2013318.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_2013318_Fobs loop_ _publ_author_name 'Damodharan, Lakshminarasimhan' 'Pattabhi, Vasantha' 'Behera, Manoranjan' 'Kotha, Sambasivarao' _publ_section_title ; Ethyl 2-formamido-2-(4-iodobenzyl)-3-(4-iodophenyl)propionate and ethyl 2-(3-bromobenzyl)-3-(3-bromophenyl)-2-formamidopropionate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o216 _journal_page_last o218 _journal_volume 59 _journal_year 2003 _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 92.976 _cell_angle_gamma 90.000 _cell_length_a 13.9824 _cell_length_b 8.9225 _cell_length_c 16.5327 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.7522 _cod_data_source_file na1593Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' VASANTA in P2(1)/n' _shelx_refln_list_code 3 _shelx_f_calc_maximum 447.35 #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_meas _refln_F_sigma _refln_A_calc _refln_B_calc 2 0 0 194.6258 2.6642 -187.0750 0.0000 4 0 0 15.8523 0.3257 15.7278 0.0000 6 0 0 14.2933 0.3758 -11.5010 0.0000 8 0 0 138.5838 1.6964 133.1285 0.0000 10 0 0 106.2632 1.3669 -108.0694 0.0000 12 0 0 32.2438 0.7749 34.2829 0.0000 14 0 0 52.1434 0.8460 51.5200 0.0000 16 0 0 9.8784 1.6162 -8.7256 0.0000 1 1 0 41.3769 0.3786 -38.3618 0.0000 2 1 0 146.0341 1.3067 135.1020 0.0000 3 1 0 102.1812 0.8406 100.1922 0.0000 4 1 0 62.7506 0.5378 -61.7646 0.0000 5 1 0 10.1808 0.3503 -11.3404 0.0000 6 1 0 55.3869 0.5277 -53.8089 0.0000 7 1 0 7.5004 0.3681 -7.4240 0.0000 8 1 0 42.6236 0.4222 44.1072 0.0000 9 1 0 46.2541 0.4773 -43.3879 0.0000 10 1 0 63.6455 0.6984 61.6518 0.0000 11 1 0 51.9192 0.5377 51.4459 0.0000 12 1 0 16.1873 0.4477 -16.8421 0.0000 13 1 0 21.5088 0.4475 -22.3209 0.0000 14 1 0 7.4849 0.6944 8.0077 0.0000 15 1 0 3.7325 1.2715 -3.2706 0.0000 16 1 0 16.6885 0.6930 16.8865 0.0000 17 1 0 5.7217 1.2197 4.8943 0.0000 18 1 0 3.8621 2.7888 -0.6363 0.0000 0 2 0 85.2011 2.3236 -83.6554 0.0000 1 2 0 278.4178 2.4900 -266.6263 0.0000 2 2 0 229.2479 1.9472 -212.6423 0.0000 3 2 0 4.9448 0.6161 5.2169 0.0000 4 2 0 137.0892 1.1193 130.5349 0.0000 5 2 0 87.5793 0.7742 87.2491 0.0000 6 2 0 135.5460 1.0686 -126.8465 0.0000 7 2 0 28.4401 0.3361 25.3601 0.0000 8 2 0 25.5795 0.3909 26.8941 0.0000 9 2 0 81.3210 0.8617 -81.2407 0.0000 10 2 0 16.6128 0.4141 -16.1338 0.0000 11 2 0 23.7917 0.4244 26.7159 0.0000 12 2 0 1.0447 1.7112 -0.3234 0.0000 13 2 0 29.7781 0.5114 28.3230 0.0000 14 2 0 23.2584 0.5470 -24.5170 0.0000 15 2 0 24.1372 0.6121 -23.8220 0.0000 16 2 0 4.5751 1.5455 4.8972 0.0000 17 2 0 5.3323 1.0686 -5.0801 0.0000 18 2 0 4.1458 1.9828 1.0034 0.0000 1 3 0 39.0094 0.3779 38.3503 0.0000 2 3 0 94.7885 0.7595 91.5433 0.0000 3 3 0 76.5058 0.6283 -73.4345 0.0000 4 3 0 73.0796 0.6054 -72.3390 0.0000 5 3 0 48.3803 0.4431 -47.8541 0.0000 6 3 0 18.3116 0.2972 -16.6034 0.0000 7 3 0 99.3624 0.8856 100.0899 0.0000 8 3 0 2.3510 1.6716 2.2640 0.0000 9 3 0 33.2142 0.4212 -34.5920 0.0000 10 3 0 20.4504 0.4195 20.9265 0.0000 11 3 0 10.1766 0.4867 -10.0094 0.0000 12 3 0 40.8098 0.5203 -41.3866 0.0000 13 3 0 3.4224 1.3493 -1.7550 0.0000 14 3 0 2.9890 1.5866 3.0089 0.0000 15 3 0 23.1865 0.6296 22.1402 0.0000 16 3 0 4.2805 1.5973 4.0095 0.0000 17 3 0 15.2956 1.2182 -13.6048 0.0000 0 4 0 2.1995 1.2933 -1.3996 0.0000 1 4 0 32.4090 0.3250 -29.8808 0.0000 2 4 0 58.8829 0.5116 -56.7758 0.0000 3 4 0 79.6467 0.7600 75.8634 0.0000 4 4 0 177.3952 1.3886 169.3570 0.0000 5 4 0 137.7625 1.0919 -129.9150 0.0000 6 4 0 86.6370 0.7571 -86.2854 0.0000 7 4 0 53.5867 0.5523 52.1807 0.0000 8 4 0 16.2836 0.3978 15.6226 0.0000 9 4 0 25.4584 0.4509 26.3294 0.0000 10 4 0 24.5926 0.4379 26.6808 0.0000 11 4 0 14.1578 0.5020 -13.2554 0.0000 12 4 0 24.1207 0.5439 22.8903 0.0000 13 4 0 4.3752 1.2536 -3.1437 0.0000 14 4 0 29.4650 0.7144 -29.3602 0.0000 15 4 0 4.2856 1.4598 3.8243 0.0000 16 4 0 4.6345 1.5698 2.9740 0.0000 1 5 0 8.7446 0.3230 8.6052 0.0000 2 5 0 36.7657 0.3893 -36.7363 0.0000 3 5 0 23.5827 0.3291 -23.1824 0.0000 4 5 0 16.1814 0.3864 15.7174 0.0000 5 5 0 6.0712 0.5437 -6.0901 0.0000 6 5 0 83.2652 0.7796 84.2375 0.0000 7 5 0 26.1949 0.4857 26.5163 0.0000 8 5 0 72.5331 0.7950 -75.8825 0.0000 9 5 0 7.0027 0.7329 6.7552 0.0000 10 5 0 5.1879 0.9351 6.0973 0.0000 11 5 0 10.8026 0.6271 -11.0768 0.0000 12 5 0 12.7464 0.6086 12.0795 0.0000 13 5 0 1.1324 2.0851 -0.1134 0.0000 14 5 0 15.6231 0.7032 16.0175 0.0000 15 5 0 4.6715 1.4548 3.7235 0.0000 16 5 0 16.6247 1.9021 -18.7366 0.0000 0 6 0 48.3398 2.0608 49.7004 0.0000 1 6 0 6.7182 0.8806 -5.7699 0.0000 2 6 0 20.2840 0.4317 -20.1132 0.0000 3 6 0 94.6116 1.2180 89.9506 0.0000 4 6 0 16.7073 0.4392 -18.1539 0.0000 5 6 0 83.3012 0.9371 -83.7434 0.0000 6 6 0 14.7203 0.5069 14.5619 0.0000 7 6 0 20.6799 0.5493 20.0132 0.0000 8 6 0 26.0374 0.5613 25.5740 0.0000 9 6 0 15.5990 0.5782 16.0430 0.0000 10 6 0 42.6396 0.6958 -43.8480 0.0000 11 6 0 11.0089 0.6277 -11.1518 0.0000 12 6 0 8.9097 0.6944 8.2750 0.0000 13 6 0 14.6015 0.7275 -15.2649 0.0000 14 6 0 7.4893 1.0066 7.3009 0.0000 15 6 0 10.8192 1.0136 9.7813 0.0000 1 7 0 21.0676 0.4820 -22.9243 0.0000 2 7 0 4.9096 0.8663 6.5910 0.0000 3 7 0 46.5377 0.6946 46.4486 0.0000 4 7 0 29.1610 0.6466 -32.2007 0.0000 5 7 0 5.3544 1.1674 6.2048 0.0000 6 7 0 11.5925 0.6798 13.3977 0.0000 7 7 0 51.0592 0.8257 -52.7944 0.0000 8 7 0 3.7298 1.4183 2.9192 0.0000 9 7 0 5.5783 1.0264 5.3361 0.0000 10 7 0 7.1904 0.8533 8.0932 0.0000 11 7 0 22.7166 0.6780 23.2226 0.0000 12 7 0 10.6405 0.9273 -11.1817 0.0000 13 7 0 11.0907 0.8871 -9.8742 0.0000 14 7 0 9.0558 1.2913 6.7358 0.0000 0 8 0 10.9499 1.0618 10.4526 0.0000 1 8 0 48.4410 0.6739 -48.3018 0.0000 2 8 0 0.0000 1.8645 3.9412 0.0000 3 8 0 9.9071 0.7670 9.0363 0.0000 4 8 0 19.1804 0.6990 -19.5420 0.0000 5 8 0 9.7450 0.8725 9.0895 0.0000 6 8 0 7.0054 1.0161 -6.1399 0.0000 7 8 0 7.6529 0.9654 8.1158 0.0000 8 8 0 15.7652 0.7386 16.6630 0.0000 9 8 0 24.9572 0.7315 -25.7825 0.0000 10 8 0 14.8445 0.7570 -13.3905 0.0000 11 8 0 13.1118 0.7848 12.9717 0.0000 12 8 0 3.3676 2.4819 1.0783 0.0000 13 8 0 9.1330 2.4086 7.8167 0.0000 1 9 0 3.3027 1.6523 2.9614 0.0000 2 9 0 18.9250 0.7211 18.9479 0.0000 3 9 0 8.0404 0.9152 -7.5692 0.0000 4 9 0 6.2355 1.1219 -5.4814 0.0000 5 9 0 11.1072 0.8404 11.4612 0.0000 6 9 0 5.2270 1.2272 -3.7023 0.0000 7 9 0 5.6426 1.1670 -2.9382 0.0000 8 9 0 4.9764 1.3294 -4.7870 0.0000 9 9 0 6.2218 1.0809 5.7261 0.0000 10 9 0 16.0379 0.7681 17.0395 0.0000 11 9 0 2.7763 3.4155 -5.2148 0.0000 0 10 0 22.5853 1.1092 -24.6098 0.0000 1 10 0 10.1580 0.9633 -7.2380 0.0000 2 10 0 8.8618 1.0692 9.4946 0.0000 3 10 0 1.6856 2.6488 -1.3816 0.0000 4 10 0 13.5011 0.8229 12.9696 0.0000 5 10 0 7.1792 1.0756 6.4273 0.0000 6 10 0 10.5084 0.8528 -8.6784 0.0000 7 10 0 6.4948 1.3159 3.8525 0.0000 8 10 0 5.2983 1.3812 -4.5652 0.0000 9 10 0 11.7189 1.5251 -9.9711 0.0000 1 11 0 4.7561 1.6073 -1.0207 0.0000 2 11 0 6.4227 1.3482 -6.4235 0.0000 3 11 0 6.9046 1.1694 -6.1074 0.0000 4 11 0 4.3647 2.4573 1.0394 0.0000 5 11 0 4.6590 2.1836 -0.8191 0.0000 6 11 0 4.1449 3.5550 1.9808 0.0000 -17 0 1 19.7104 1.3900 -17.5911 0.0000 -15 0 1 16.0074 0.7013 15.0710 0.0000 -13 0 1 34.4411 0.6886 36.7580 0.0000 -11 0 1 83.2122 1.1128 -81.6990 0.0000 -9 0 1 10.0671 0.7380 -11.9308 0.0000 -7 0 1 60.5132 0.7438 60.3994 0.0000 -5 0 1 125.8281 1.4016 121.9743 0.0000 -3 0 1 202.3861 2.4358 -190.8534 0.0000 -1 0 1 141.5718 2.1390 142.4808 0.0000 1 0 1 13.2881 0.2469 -10.8517 0.0000 3 0 1 8.8957 0.2765 -12.2814 0.0000 5 0 1 133.0590 1.8422 -123.9542 0.0000 7 0 1 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