#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/57/2005764.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_2005764_Fobs loop_ _publ_author_name 'Lubini, P.' 'Wouters, J.' _publ_section_title ; 6-Bromo-2H-3,1-benzoxazine-2,4(1H)-dione at 153K ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 3108 _journal_page_last 3110 _journal_volume 52 _journal_year 1996 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 24.9040 _cell_length_b 6.0290 _cell_length_c 5.1640 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file du1159sup2.hkl _[local]_cod_data_source_block br #BEGIN Tags that were not found in dictionaries: _shelx_title ' br in Pna2(1)' _shelx_refln_list_code 3 _shelx_f_calc_maximum 146.39 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, 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 6 0 0 87.5015 3.7359 -102.2576 0.0000 8 0 0 89.0199 3.3067 101.0874 0.0000 10 0 0 55.1056 2.0868 -62.3320 0.0000 12 0 0 68.0403 2.3248 74.0949 0.0000 14 0 0 96.4740 3.4835 -102.3493 -0.0001 16 0 0 16.6913 0.5888 18.2710 0.0000 18 0 0 10.2391 0.8655 9.5226 0.0000 20 0 0 35.1159 1.1684 37.5407 0.0001 22 0 0 3.3039 3.2840 -2.7100 0.0000 24 0 0 0.0000 2.5098 1.2511 0.0000 26 0 0 8.4619 2.0576 7.1914 0.0000 28 0 0 21.0309 0.7841 -23.3289 -0.0001 1 1 0 60.4699 0.7388 58.6673 0.0000 2 1 0 31.5137 1.4861 -29.4416 0.0000 3 1 0 52.9120 2.1988 -49.6917 0.0000 4 1 0 19.5336 0.9604 -19.5515 0.0000 5 1 0 37.6608 1.8277 37.7498 0.0000 6 1 0 6.8797 0.7063 -8.8491 0.0000 7 1 0 55.4552 3.4633 -54.5985 0.0000 8 1 0 51.6590 2.7538 -51.5808 0.0000 9 1 0 24.7625 2.0003 25.0169 0.0000 10 1 0 25.5193 1.8458 24.9084 -0.0001 11 1 0 55.3883 3.2190 -55.0864 -0.0001 12 1 0 11.2279 2.4042 -8.8137 0.0000 13 1 0 63.2965 2.1579 56.5185 0.0001 15 1 0 81.2177 4.3689 -74.5692 -0.0001 16 1 0 6.9814 1.4091 -6.2783 0.0000 17 1 0 61.7259 2.0619 62.1641 0.0002 18 1 0 31.1635 1.1564 31.0594 0.0000 19 1 0 53.4439 1.9016 -55.3742 -0.0001 20 1 0 11.6085 2.6509 -11.7157 0.0000 21 1 0 55.3682 1.1823 57.1378 0.0002 22 1 0 30.5007 0.6195 32.1512 0.0001 23 1 0 40.9459 1.9217 -41.3537 0.0000 24 1 0 9.6582 1.1660 -9.7195 0.0000 25 1 0 42.7785 0.6657 42.7838 0.0001 26 1 0 11.8290 1.0166 12.9146 0.0000 27 1 0 36.7211 1.2129 -38.9098 -0.0001 28 1 0 10.1382 1.2322 -10.6043 -0.0001 29 1 0 23.3323 0.8258 24.4449 0.0000 0 2 0 42.1399 1.3452 42.7732 0.0000 1 2 0 87.8850 2.6154 85.5522 0.0000 2 2 0 121.5444 4.3207 -116.6209 0.0000 3 2 0 46.7778 1.7543 -46.6262 0.0000 4 2 0 64.6178 2.7153 65.2818 0.0000 5 2 0 59.1931 2.3759 57.6394 0.0001 6 2 0 77.0914 2.8642 -75.8325 0.0000 7 2 0 61.3107 2.8728 -60.7743 -0.0001 8 2 0 29.4643 1.8689 30.2540 0.0000 9 2 0 49.1711 2.6488 47.9997 0.0000 10 2 0 82.4377 4.2437 -83.1532 0.0000 11 2 0 57.0135 2.7958 -56.5811 -0.0001 12 2 0 23.3046 1.4305 23.5326 0.0000 13 2 0 19.7304 1.2929 20.8026 0.0000 14 2 0 35.0744 2.1665 -35.7711 0.0000 15 2 0 23.3955 1.1019 -24.2009 0.0000 16 2 0 44.9792 0.7622 43.2431 0.0000 17 2 0 3.9624 2.8457 3.2378 0.0000 18 2 0 18.6289 1.0035 -17.0995 0.0000 20 2 0 3.8615 3.2253 2.0014 -0.0001 21 2 0 11.2234 1.2075 9.7538 0.0002 22 2 0 3.7132 2.8219 -1.8761 0.0001 23 2 0 0.0000 2.7954 -5.1938 0.0000 24 2 0 6.3005 1.8177 5.3171 0.0000 25 2 0 0.0000 4.0161 1.2544 0.0001 26 2 0 12.1123 2.0503 9.8602 0.0001 27 2 0 19.2781 0.8805 19.7395 0.0000 28 2 0 3.4342 2.8837 -2.7507 -0.0001 1 3 0 54.2056 1.7504 50.2352 0.0000 2 3 0 18.5018 0.4365 17.0071 0.0000 3 3 0 17.0147 0.6901 -15.9459 0.0000 4 3 0 14.6719 0.4033 -14.9131 0.0000 5 3 0 1.6218 1.6151 2.5457 0.0000 6 3 0 34.2474 1.4936 33.3069 0.0000 7 3 0 12.6340 0.4683 -13.5745 0.0000 8 3 0 22.9436 1.0648 -23.8988 0.0000 9 3 0 9.8938 0.9686 10.9134 0.0000 10 3 0 22.4738 1.5915 22.0752 0.0000 11 3 0 38.4734 2.2662 -37.4315 -0.0001 12 3 0 67.4083 3.1275 -66.5777 0.0000 13 3 0 3.8171 2.8145 4.5805 0.0000 14 3 0 65.8724 3.9872 65.5735 0.0000 15 3 0 22.6510 2.0200 -24.0375 0.0000 16 3 0 36.9982 2.1924 -37.8343 0.0000 17 3 0 51.4908 3.6776 52.0863 0.0001 18 3 0 18.6534 1.2156 17.5981 0.0001 19 3 0 1.0830 2.7600 1.5782 0.0000 20 3 0 56.3111 1.3902 -51.1636 -0.0001 21 3 0 28.9628 2.9265 24.7839 0.0000 23 3 0 24.4358 1.6073 -20.8705 0.0000 24 3 0 42.0385 1.8878 -38.1461 0.0001 25 3 0 27.7048 0.9124 26.5356 0.0001 26 3 0 42.2363 1.6233 42.6987 0.0000 0 4 0 56.7992 2.0507 53.9127 0.0000 1 4 0 64.3018 1.9563 64.4905 0.0000 2 4 0 14.0070 0.7516 12.2747 0.0000 3 4 0 60.5238 2.1520 -57.9717 0.0000 4 4 0 12.1173 0.6906 12.4907 0.0000 5 4 0 63.6242 2.7874 63.9114 0.0000 6 4 0 4.1151 1.2033 -3.8741 0.0000 7 4 0 66.3913 2.8705 -65.2332 -0.0001 8 4 0 12.5074 0.5793 12.0002 0.0000 9 4 0 52.1364 3.0547 50.7100 0.0000 10 4 0 8.7500 0.7626 -8.5995 0.0000 11 4 0 34.8498 2.8156 -35.0371 -0.0001 12 4 0 10.3020 2.0700 10.0599 0.0000 13 4 0 53.7207 2.4722 53.2347 0.0001 14 4 0 13.5664 0.7018 -13.4570 0.0001 15 4 0 2.6573 2.4325 1.8684 0.0000 16 4 0 1.2955 3.6027 -0.3276 0.0000 17 4 0 19.0445 0.6916 19.7108 0.0001 18 4 0 6.3219 1.4622 6.4361 0.0000 19 4 0 19.8578 1.8079 -19.8148 0.0000 20 4 0 14.8264 0.9655 16.8152 0.0000 21 4 0 11.3199 2.1342 10.3136 0.0000 22 4 0 4.8938 2.8570 -2.6844 0.0000 23 4 0 5.9160 3.5590 -2.3844 0.0000 24 4 0 2.0615 3.6669 2.0941 0.0000 1 5 0 6.1415 1.7581 -5.8839 0.0000 2 5 0 7.4524 0.8953 7.4250 0.0000 3 5 0 11.1293 0.6773 10.4819 0.0000 4 5 0 8.4088 0.8037 -7.8340 0.0000 5 5 0 3.0854 2.0415 -2.0719 0.0000 6 5 0 13.6554 1.3837 14.7774 0.0000 7 5 0 5.8022 1.1170 3.3200 0.0000 8 5 0 22.0973 0.5269 -22.2281 0.0000 9 5 0 9.2036 0.8590 -8.3897 0.0000 10 5 0 36.8714 2.0060 36.1920 0.0001 11 5 0 5.6947 1.5880 -4.7628 -0.0001 12 5 0 31.1969 1.2763 -31.6521 0.0000 13 5 0 18.1336 2.0170 -18.4994 0.0000 14 5 0 29.3879 0.6843 30.0108 0.0000 15 5 0 8.9627 1.0527 9.0078 0.0000 16 5 0 30.5828 1.8359 -30.3627 -0.0001 17 5 0 9.0487 1.4319 -8.8341 0.0000 18 5 0 30.9712 2.1223 32.3934 0.0000 19 5 0 4.1191 4.0398 -1.7156 0.0000 20 5 0 20.1198 0.8157 -19.8431 0.0000 21 5 0 13.7127 1.0996 -12.9439 0.0000 0 6 0 25.9420 1.2486 -26.3899 0.0000 1 6 0 24.3062 0.5693 23.8317 0.0000 2 6 0 26.1603 0.5617 25.6113 0.0000 3 6 0 46.9005 1.7382 -46.6066 0.0000 4 6 0 12.3673 0.7867 -12.2042 0.0000 5 6 0 26.6145 1.3084 26.6616 0.0000 6 6 0 10.5560 1.8795 10.8712 0.0000 7 6 0 14.0801 0.7573 -13.6098 0.0000 8 6 0 17.4548 1.2217 -17.4052 0.0000 9 6 0 29.1971 1.3221 28.9818 0.0000 10 6 0 0.2808 2.3928 -0.1867 0.0000 11 6 0 44.9318 1.8293 -45.2160 -0.0001 12 6 0 34.8753 2.4072 -35.5511 0.0000 13 6 0 2.3942 2.4671 1.6536 0.0000 14 6 0 5.7333 2.7072 4.7097 0.0000 15 6 0 11.5661 0.9323 -10.7910 0.0000 16 6 0 8.5759 1.2464 7.7753 0.0000 1 7 0 3.5623 2.7631 0.2020 0.0000 2 7 0 5.4207 1.7211 -5.0522 0.0000 3 7 0 13.2487 1.5688 12.5148 0.0000 4 7 0 14.1180 0.8274 -14.4958 0.0000 5 7 0 7.0214 1.3584 -6.6916 0.0000 6 7 0 0.0000 2.4838 1.6575 0.0000 2 0 1 9.4352 0.3838 2.7937 -9.8153 4 0 1 108.8267 0.2789 79.9414 -72.7692 6 0 1 64.4337 0.2866 41.3769 48.5562 8 0 1 47.8763 0.3600 -26.8057 -40.4774 10 0 1 45.9665 0.4452 26.8215 40.7849 12 0 1 76.9627 0.4819 -10.2199 -74.5210 14 0 1 60.4103 0.5892 -2.5606 56.4523 16 0 1 77.3700 0.6396 -21.4913 -69.0110 18 0 1 66.2754 0.5578 -12.3149 63.5651 20 0 1 66.5880 0.5553 -25.7977 -61.2669 22 0 1 46.6677 0.5715 13.1407 45.7340 24 0 1 52.7250 0.5853 -1.9454 -54.5698 26 0 1 29.3999 0.6831 1.7884 30.8941 28 0 1 42.0220 0.6631 -15.2534 -39.9288 0 1 1 43.9180 0.2650 -30.2739 -29.9293 1 1 1 95.5029 0.2676 14.2542 94.5614 2 1 1 43.8241 0.2744 33.6245 25.6610 3 1 1 115.7781 0.2929 21.6995 -112.7059 4 1 1 78.5488 0.2765 72.0087 -24.3184 5 1 1 146.4721 0.3395 55.2064 133.3128 6 1 1 107.9623 0.3157 50.9732 90.7741 7 1 1 56.4274 0.3264 -27.0324 -50.0073 8 1 1 17.0382 0.4504 -11.0416 -13.0290 9 1 1 77.0372 0.3582 18.5926 75.7415 10 1 1 39.2008 0.3869 -25.2640 27.0908 11 1 1 68.8067 0.3984 4.3127 -68.2014 12 1 1 11.1559 0.6152 -8.9866 4.7556 13 1 1 37.5873 0.4241 -1.9200 39.3088 14 1 1 35.2292 0.4681 20.3865 29.1064 15 1 1 46.5810 0.4827 -7.9242 -47.2581 16 1 1 9.7147 0.9478 6.3064 -7.0105 17 1 1 32.0165 0.6239 -1.1301 30.2601 18 1 1 16.7125 0.8917 -9.3613 11.6186 19 1 1 26.8443 0.8486 -8.3523 -22.8493 21 1 1 3.7360 3.1564 0.8714 3.0419 22 1 1 11.2741 1.3176 -1.5925 -10.2761 23 1 1 10.2626 1.3594 2.5447 9.5105 24 1 1 5.0665 2.2893 2.9358 3.5509 25 1 1 2.5807 2.8549 3.0794 4.0388 26 1 1 5.4465 2.1378 -1.4242 4.5079 27 1 1 11.8630 1.1112 8.2897 3.7326 28 1 1 6.8452 1.7665 -0.2652 5.3184 1 2 1 6.6468 0.4882 4.7829 4.6388 2 2 1 7.8310 0.4555 -6.8457 5.5676 3 2 1 15.5330 0.3414 -6.3065 13.9137 4 2 1 18.5022 0.4349 9.8243 13.2630 5 2 1 18.7682 0.3406 -10.8949 -14.8592 6 2 1 69.9378 0.3327 16.9938 64.6409 7 2 1 29.9558 0.3375 22.5416 17.5040 8 2 1 30.7501 0.3523 -0.3290 -31.3647 9 2 1 54.5722 0.3689 3.0794 -51.9654 10 2 1 33.9254 0.3726 5.3313 34.1117 11 2 1 29.9830 0.3915 -8.2023 28.8119 12 2 1 44.4895 0.4385 -24.4725 -36.7043 13 2 1 42.6455 0.4156 -15.5284 -39.7146 14 2 1 35.8290 0.4482 4.4297 36.3909 15 2 1 33.0502 0.4791 0.5573 33.0720 16 2 1 38.6060 0.4928 -0.5011 -39.3993 17 2 1 36.4734 0.5326 -3.8850 -37.0177 18 2 1 42.3662 0.5451 6.9579 42.3700 19 2 1 38.1549 0.6051 12.6026 36.4822 20 2 1 52.3612 0.6208 -6.1946 -51.1261 21 2 1 35.0824 0.7399 -18.9788 -27.2879 22 2 1 51.2159 0.7817 9.4498 45.5154 25 2 1 29.8808 0.9615 3.9429 -27.7416 26 2 1 43.6245 0.8051 22.0385 34.0213 27 2 1 23.2970 0.9585 8.9829 20.6827 28 2 1 25.2991 0.9196 3.3705 -25.1835 0 3 1 68.6267 0.3600 -18.2535 -65.7944 1 3 1 38.8478 0.3314 3.4775 39.7206 2 3 1 65.7683 0.3525 -3.4906 64.7734 3 3 1 46.5399 0.3698 1.8398 -43.6152 4 3 1 89.5590 0.3655 -33.9205 -81.6973 5 3 1 42.4001 0.3852 25.2241 33.3082 6 3 1 41.9860 0.3597 0.7228 41.8982 7 3 1 30.8685 0.3766 -5.4757 -31.1051 8 3 1 74.3848 0.4026 -6.2925 -71.8858 9 3 1 20.6861 0.4418 -1.9505 20.8187 10 3 1 47.0470 0.4313 -1.3397 46.6251 11 3 1 34.2930 0.4170 -13.1576 -32.4341 12 3 1 39.5719 0.4264 -4.5173 -39.1299 13 3 1 26.7185 0.4689 -10.4823 24.9314 14 3 1 20.7719 0.5419 3.5832 20.5820 15 3 1 19.9598 0.5642 -14.3465 -13.7109 16 3 1 33.1283 0.5212 -14.0677 -30.6232 17 3 1 14.9867 0.7357 -9.1450 12.2526 18 3 1 14.7442 0.7566 10.7917 9.6284 19 3 1 17.8280 0.7495 -10.1052 -15.1223 20 3 1 12.5173 0.9457 12.0204 -4.6616 21 3 1 0.0000 2.6997 2.4954 0.9123 22 3 1 18.3851 0.9239 -9.6364 14.5682 23 3 1 10.6356 1.4344 10.6508 -0.6155 24 3 1 3.2503 3.2446 1.1366 0.1448 25 3 1 9.5182 2.2104 7.2279 1.4153 1 4 1 11.0200 0.5785 -10.9234 -2.5191 2 4 1 8.6406 0.7280 8.2964 -1.5627 3 4 1 11.0989 0.5571 10.2232 3.1988 4 4 1 12.4133 0.5382 11.3024 -4.4187 5 4 1 11.5796 0.5907 4.4520 -11.3727 6 4 1 10.8145 0.6001 2.9537 9.9729 7 4 1 36.2573 0.4126 7.3083 35.8401 8 4 1 7.6196 0.8115 0.2546 6.1045 9 4 1 36.0726 0.4312 -15.4582 -33.2897 10 4 1 15.3019 0.5738 13.3840 -3.9616 11 4 1 50.2100 0.4401 -2.5181 49.9363 12 4 1 16.2682 0.5924 0.0925 -16.3773 13 4 1 25.1979 0.5250 5.6417 -24.7207 14 4 1 16.6462 0.6326 -16.2518 2.2573 15 4 1 39.1701 0.5117 16.1256 35.9187 16 4 1 18.6633 0.6441 -16.3716 -9.0268 17 4 1 45.2293 0.5402 -6.2638 -45.5179 18 4 1 2.1149 2.4917 1.1020 -1.9687 19 4 1 39.1953 0.5990 15.7246 35.5010 20 4 1 5.2810 1.9636 2.5619 -5.8685 21 4 1 36.0801 0.6635 -1.5992 -35.9211 22 4 1 2.4166 2.8798 1.8723 3.9473 23 4 1 33.6114 0.7779 7.6314 32.9573 24 4 1 12.4493 1.2769 -7.2165 -7.8542 0 5 1 42.9661 0.4509 -8.4514 -42.9155 1 5 1 13.5006 0.6499 -2.1964 -12.8610 2 5 1 48.5110 0.4425 12.3549 46.7933 3 5 1 13.9291 0.6499 -5.0379 13.1062 4 5 1 36.2646 0.4547 -3.4754 -36.4974 5 5 1 9.4958 0.7938 4.9470 6.7041 6 5 1 63.0980 0.4665 12.4859 60.9982 7 5 1 32.3571 0.4836 24.0333 20.5020 8 5 1 43.8189 0.4646 3.0360 -44.5716 9 5 1 15.3594 0.6323 15.9022 -0.6649 10 5 1 24.0692 0.5391 1.7042 22.4557 11 5 1 4.5008 1.6290 -1.6745 2.2317 12 5 1 22.6847 0.5890 -9.0104 -20.3993 13 5 1 11.6126 0.8213 -3.3763 -10.7000 14 5 1 30.6516 0.5667 8.4417 29.4023 15 5 1 0.0000 2.3888 0.3291 -0.7468 16 5 1 17.1375 0.7571 0.6611 -17.0180 17 5 1 5.7459 1.6754 4.5772 -1.4624 18 5 1 18.0311 0.7834 4.3553 16.4004 19 5 1 3.8402 2.6063 4.6476 -2.5319 20 5 1 7.1626 1.4895 -1.6639 -6.3475 1 6 1 7.8332 1.0337 4.8455 -3.8227 2 6 1 3.3125 2.3928 1.0166 -3.0600 3 6 1 6.4207 1.2773 0.2005 6.5468 4 6 1 10.4792 0.8799 -1.2607 10.6395 5 6 1 6.8251 1.2424 -4.7602 -4.3235 6 6 1 13.4635 0.7576 11.4244 -7.1495 7 6 1 9.6720 0.9275 3.9665 8.7303 8 6 1 17.5747 0.6626 16.6914 6.7716 9 6 1 26.8141 0.5761 -4.3590 -26.3321 10 6 1 13.1634 0.8120 -5.6976 -11.3634 11 6 1 9.9499 0.9975 2.3845 10.2726 12 6 1 14.2186 0.8081 -4.2362 14.5300 13 6 1 21.3207 0.6886 -2.0466 -21.9800 14 6 1 8.2044 1.1966 -1.9879 -7.6681 15 6 1 19.5981 0.7580 -6.0020 18.9378 0 7 1 22.8431 0.6754 6.6597 -21.5969 1 7 1 18.4319 0.7333 6.1396 -17.5873 2 7 1 15.2511 0.8486 7.4542 11.7318 3 7 1 24.7709 0.6588 10.7612 22.2733 4 7 1 17.2821 0.7675 -7.0166 -15.8085 0 0 2 94.1678 0.3344 68.8697 -59.9238 2 0 2 104.5542 0.3377 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