#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/01/2300187.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_2300187_Fobs loop_ _publ_author_name 'Legrand, Vincent' 'Pillet, S\'ebastien' 'Weber, Hans-Peter' 'Souhassou, Mohamed' 'L\'etard, Jean-Fran\,cois' 'Guionneau, Philippe' 'Lecomte, Claude' _publ_section_title ; On the precision and accuracy of structural analysis of light-induced metastable states ; _journal_issue 6 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 1076 _journal_page_last 1088 _journal_volume 40 _journal_year 2007 _space_group_IT_number 60 _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.1847 _cell_length_b 9.9481 _cell_length_c 17.1354 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.4987 _[local]_cod_data_source_file db5028hs_15ksup3.hkl _[local]_cod_data_source_block hs_15k #BEGIN Tags that were not found in dictionaries: _shelx_title ' fephen in space group Pbcn' _shelx_refln_list_code 3 _shelx_f_calc_maximum 202.00 #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+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 4 0 0 1.4486 1.7704 -1.7777 0.0000 6 0 0 136.7199 1.1995 123.4740 0.0000 8 0 0 89.9855 0.8374 81.2990 0.0000 10 0 0 21.8783 0.6078 22.8393 0.0000 12 0 0 93.0330 0.8099 95.3855 0.0000 14 0 0 92.4114 1.7267 87.4775 0.0000 16 0 0 30.4022 0.2916 -29.1116 0.0000 18 0 0 6.4972 0.6822 8.7956 0.0000 20 0 0 41.6764 0.4254 37.2403 0.0000 22 0 0 19.1669 0.4625 18.0617 0.0000 24 0 0 17.4909 0.5068 16.9146 0.0000 3 1 0 197.2315 1.5731 -177.1220 0.0000 5 1 0 33.4540 2.6498 -29.7682 0.0000 7 1 0 20.0233 0.4427 23.1114 0.0000 9 1 0 59.0085 0.4507 -57.7933 0.0000 11 1 0 134.6036 1.4489 -129.3172 0.0000 13 1 0 7.0687 0.6270 9.4140 0.0000 15 1 0 3.5026 5.5984 -6.4470 0.0000 17 1 0 50.6116 0.4379 -49.6709 0.0000 21 1 0 0.0000 1.7704 1.3436 0.0000 23 1 0 8.6586 1.0238 -15.2227 0.0000 25 1 0 7.0746 1.2530 -13.7878 0.0000 2 2 0 73.5904 1.2648 -64.4972 0.0000 4 2 0 196.7175 1.2392 -177.5626 0.0000 6 2 0 14.1098 0.3141 13.6607 0.0000 8 2 0 5.4943 1.6134 -7.4265 0.0000 10 2 0 42.7146 0.7264 -42.4649 0.0000 12 2 0 13.8968 1.2758 17.6579 0.0000 14 2 0 33.7664 0.1313 35.3226 0.0000 16 2 0 32.6042 0.2719 -33.7023 0.0000 22 2 0 19.5281 0.4539 16.9366 0.0000 24 2 0 14.7739 0.6000 -13.8501 0.0000 1 3 0 92.4450 0.2877 85.6677 0.0000 3 3 0 54.4539 0.5698 -51.4002 0.0000 5 3 0 76.1633 0.5238 74.2915 0.0000 7 3 0 110.4314 1.0837 105.8721 0.0000 11 3 0 23.1422 0.7661 -26.4875 0.0000 13 3 0 69.7666 1.1436 68.7934 0.0000 15 3 0 33.3170 0.2661 32.0431 0.0000 17 3 0 2.2248 1.7704 2.9553 0.0000 19 3 0 20.6997 0.2141 19.9163 0.0000 21 3 0 9.2747 0.4779 12.5044 0.0000 23 3 0 22.9118 0.3869 -19.3385 0.0000 0 4 0 23.7517 0.1866 28.8102 0.0000 2 4 0 21.7919 0.2034 -20.6148 0.0000 4 4 0 2.2629 1.7704 -3.3099 0.0000 6 4 0 38.0515 1.1648 38.2107 0.0000 8 4 0 31.0658 0.5707 33.3101 0.0000 12 4 0 0.7357 1.7704 0.1898 0.0000 14 4 0 16.2250 0.2732 20.2162 0.0000 16 4 0 0.0000 1.7704 -3.2012 0.0000 18 4 0 12.9958 1.0232 -16.3584 0.0000 22 4 0 23.4815 0.3775 19.5328 0.0000 1 5 0 54.9368 0.4034 -55.3421 0.0000 5 5 0 79.8880 0.7768 -78.2945 0.0000 7 5 0 11.6930 0.7581 15.0926 0.0000 11 5 0 88.6291 1.1502 -89.5882 0.0000 13 5 0 10.8599 0.4081 -12.6364 0.0000 15 5 0 31.2327 0.4257 -30.7727 0.0000 17 5 0 26.6694 0.9972 -26.6672 0.0000 19 5 0 0.0000 1.7704 1.4695 0.0000 21 5 0 3.5104 1.2626 -6.6440 0.0000 2 6 0 47.7576 0.4640 47.7959 0.0000 4 6 0 44.7973 0.5937 43.7413 0.0000 6 6 0 100.3403 1.1927 97.6729 0.0000 8 6 0 61.0540 0.9438 60.4245 0.0000 10 6 0 2.2693 5.5984 3.9896 0.0000 12 6 0 48.6185 0.8205 48.6224 0.0000 14 6 0 52.7472 0.5042 49.5849 0.0000 18 6 0 21.1904 0.6275 21.3198 0.0000 20 6 0 31.5078 0.4220 28.3006 0.0000 22 6 0 6.5595 0.6757 9.0344 0.0000 1 7 0 21.5373 0.2058 -18.9945 0.0000 3 7 0 50.9331 0.6092 -52.5860 0.0000 5 7 0 16.6047 0.8008 20.6724 0.0000 7 7 0 3.5396 3.0663 8.7816 0.0000 9 7 0 10.0020 0.8863 -11.6086 0.0000 11 7 0 43.7199 0.4055 -46.6261 0.0000 13 7 0 15.8342 0.2799 17.7249 0.0000 15 7 0 6.1308 0.7230 -7.5466 0.0000 23 7 0 6.1283 0.7233 -8.4984 0.0000 2 8 0 51.8645 0.6837 -56.1622 0.0000 4 8 0 89.0395 1.1449 -90.3873 0.0000 6 8 0 14.7185 0.9034 -16.0486 0.0000 8 8 0 22.4659 0.5919 -24.8330 0.0000 10 8 0 22.5533 0.3931 -23.7373 0.0000 12 8 0 0.0000 1.7704 2.8155 0.0000 14 8 0 9.3126 0.9519 12.2678 0.0000 20 8 0 2.4590 1.7704 -5.1253 0.0000 22 8 0 9.3050 0.4763 -9.1054 0.0000 3 9 0 0.0000 1.7704 -1.0088 0.0000 5 9 0 32.3849 0.6843 34.9972 0.0000 7 9 0 0.0000 2.5037 0.8435 0.0000 9 9 0 36.3187 0.3661 36.3429 0.0000 11 9 0 16.5295 0.2681 17.2017 0.0000 13 9 0 38.3959 0.3463 35.6353 0.0000 15 9 0 20.7221 0.4278 19.8703 0.0000 17 9 0 2.4399 1.7704 -5.1496 0.0000 19 9 0 6.0251 0.7356 7.1622 0.0000 21 9 0 2.4562 1.7704 6.4070 0.0000 2 10 0 0.0000 1.7704 -1.0206 0.0000 4 10 0 36.2811 0.2443 36.2362 0.0000 6 10 0 6.6154 0.6700 7.9032 0.0000 8 10 0 23.7504 0.7465 26.2020 0.0000 10 10 0 0.0000 1.7704 -3.7309 0.0000 1 11 0 0.0000 1.7704 2.0330 0.0000 3 11 0 49.5694 0.3577 -50.0392 0.0000 5 11 0 59.7318 0.4452 -58.6250 0.0000 7 11 0 28.8199 0.3076 -29.0874 0.0000 9 11 0 48.1743 0.6440 -46.7772 0.0000 11 11 0 11.8741 0.3733 -13.4173 0.0000 15 11 0 35.4551 0.5001 -31.7319 0.0000 0 12 0 0.0000 1.7704 -0.3577 0.0000 2 12 0 15.5547 0.2850 16.7407 0.0000 4 12 0 34.6564 0.2558 34.2227 0.0000 6 12 0 42.6644 0.3117 40.9287 0.0000 8 12 0 25.4871 1.3912 28.8640 0.0000 10 12 0 0.0000 1.7704 -1.5525 0.0000 14 12 0 23.1621 0.3827 20.9246 0.0000 1 13 0 17.3365 0.5113 18.0896 0.0000 3 13 0 16.4155 0.2700 -16.1250 0.0000 5 13 0 11.9988 0.3694 11.6529 0.0000 7 13 0 14.5849 0.3039 14.1801 0.0000 9 13 0 0.0000 1.7704 1.5442 0.0000 11 13 0 2.5019 1.7704 7.3463 0.0000 13 13 0 0.0000 2.5037 15.4375 0.0000 0 14 0 36.2317 0.3670 -34.8418 0.0000 4 14 0 33.8931 0.3923 -32.0253 0.0000 6 14 0 5.3026 0.8359 -5.0963 0.0000 10 14 0 28.9310 0.4596 -29.8172 0.0000 12 14 0 12.4347 0.7129 -13.1225 0.0000 14 14 0 0.0000 1.7704 -5.4729 0.0000 1 15 0 9.9385 0.4460 10.1940 0.0000 3 15 0 0.0000 1.7704 4.7200 0.0000 5 15 0 14.1180 0.3140 14.4602 0.0000 11 15 0 4.3175 2.0532 9.9732 0.0000 13 15 0 3.4955 1.2680 5.9195 0.0000 0 16 0 22.0985 0.2006 20.8492 0.0000 2 16 0 0.0000 1.7704 1.4566 0.0000 4 16 0 19.8619 0.2232 18.9788 0.0000 12 16 0 7.5004 0.5910 -9.0083 0.0000 1 17 0 2.2322 1.7704 3.0182 0.0000 3 17 0 17.9712 0.2466 -16.0971 0.0000 0 18 0 13.6897 0.3238 -11.7434 0.0000 2 18 0 0.0000 1.7704 3.5629 0.0000 1 19 0 22.2398 1.3951 19.8974 0.0000 3 1 1 104.3221 0.4674 91.2570 0.0000 4 1 1 20.0293 0.2213 -19.8523 0.0000 5 1 1 124.4619 0.4986 110.0312 0.0000 6 1 1 20.3398 0.2179 -19.8243 0.0000 7 1 1 46.6796 0.2849 44.3167 0.0000 8 1 1 9.6964 0.4571 -10.6360 0.0000 9 1 1 40.6675 0.4360 39.1183 0.0000 10 1 1 24.6582 0.7190 -26.3301 0.0000 11 1 1 20.9760 0.6339 22.5695 0.0000 12 1 1 18.9022 0.2345 -21.1618 0.0000 13 1 1 31.3938 0.1412 32.6506 0.0000 14 1 1 4.3364 5.5984 -5.5225 0.0000 15 1 1 11.5841 1.1479 12.2649 0.0000 16 1 1 0.0000 1.7704 -1.3857 0.0000 18 1 1 6.1326 0.7228 9.1024 0.0000 19 1 1 13.8394 0.3203 13.6691 0.0000 20 1 1 0.0000 1.7704 -0.0948 0.0000 21 1 1 20.5899 1.2916 19.6645 0.0000 22 1 1 6.6240 1.3383 -8.0279 0.0000 24 1 1 0.0000 1.7704 -1.4165 0.0000 25 1 1 11.4417 3.0991 14.3297 0.0000 0 2 1 59.7089 0.2969 -55.9462 0.0000 1 2 1 15.0215 1.4753 15.9500 0.0000 2 2 1 19.4943 0.2274 17.5678 0.0000 3 2 1 95.1720 0.3260 -81.5077 0.0000 4 2 1 43.7069 0.3042 -41.4008 0.0000 5 2 1 7.0798 0.6261 6.9021 0.0000 6 2 1 161.0865 0.6604 -142.3040 0.0000 7 2 1 10.3227 0.4294 -9.9465 0.0000 8 2 1 74.6898 0.5341 -70.5034 0.0000 9 2 1 2.4975 1.7704 -1.5940 0.0000 10 2 1 2.3901 1.7704 7.3160 0.0000 11 2 1 51.7960 0.5134 52.9781 0.0000 12 2 1 58.1427 0.2287 -59.7156 0.0000 13 2 1 0.0000 5.5984 -1.9424 0.0000 14 2 1 17.6138 0.2516 -18.7366 0.0000 15 2 1 2.5030 5.5984 -4.0330 0.0000 16 2 1 27.7158 0.3198 -29.2891 0.0000 17 2 1 9.3678 0.4731 -10.2657 0.0000 19 2 1 6.1324 2.8911 7.4124 0.0000 20 2 1 13.2032 0.3357 -16.3136 0.0000 21 2 1 14.3824 0.9245 14.6598 0.0000 22 2 1 2.4135 1.7704 -4.2767 0.0000 23 2 1 0.0000 1.7704 1.5919 0.0000 24 2 1 4.9515 0.8952 -6.8662 0.0000 25 2 1 2.5035 1.7704 3.3067 0.0000 26 2 1 7.8751 1.1257 -8.2350 0.0000 1 3 1 19.7073 0.2249 -19.4634 0.0000 2 3 1 19.5525 0.2267 -16.8685 0.0000 3 3 1 34.1387 0.2597 -33.2160 0.0000 4 3 1 10.9127 0.4062 -12.5718 0.0000 5 3 1 42.7787 0.5181 38.0890 0.0000 6 3 1 68.9755 0.3213 62.2017 0.0000 7 3 1 0.0000 1.7704 -2.7920 0.0000 8 3 1 7.0798 0.6261 -8.8917 0.0000 9 3 1 8.2956 0.5343 -12.1604 0.0000 10 3 1 3.5407 2.5037 4.0623 0.0000 11 3 1 3.5275 1.2565 5.6470 0.0000 12 3 1 2.5019 5.5984 4.3011 0.0000 13 3 1 0.0000 1.7704 -2.6444 0.0000 14 3 1 4.3360 5.5984 -5.7098 0.0000 15 3 1 2.4969 1.7704 -5.1724 0.0000 16 3 1 0.0000 5.5984 2.4984 0.0000 17 3 1 2.2249 1.7704 -0.7545 0.0000 18 3 1 9.6960 0.4571 9.8057 0.0000 19 3 1 3.5361 1.2535 5.3105 0.0000 20 3 1 6.1327 0.7227 6.6151 0.0000 21 3 1 8.6703 1.5336 -10.3209 0.0000 22 3 1 10.3224 0.8588 -9.6833 0.0000 24 3 1 2.5021 1.7704 -0.7595 0.0000 0 4 1 72.1016 1.2295 72.0461 0.0000 1 4 1 57.5835 0.2309 -54.5456 0.0000 2 4 1 17.8665 0.2481 20.6591 0.0000 3 4 1 0.0000 5.5984 -0.0270 0.0000 4 4 1 48.2640 0.2755 47.4887 0.0000 5 4 1 34.4181 0.2576 31.7294 0.0000 6 4 1 7.2664 0.6100 11.3664 0.0000 7 4 1 9.3676 0.4732 -11.1163 0.0000 8 4 1 61.1575 0.5798 60.2861 0.0000 11 4 1 0.0000 1.7704 -3.2828 0.0000 12 4 1 66.5738 0.2663 68.2636 0.0000 13 4 1 0.0000 1.7704 -0.8633 0.0000 14 4 1 29.4253 0.1506 28.9813 0.0000 15 4 1 20.1843 0.2196 -20.6790 0.0000 16 4 1 8.4833 0.5225 9.1527 0.0000 17 4 1 9.3678 0.4731 -9.8632 0.0000 18 4 1 13.8601 0.3198 16.4719 0.0000 19 4 1 0.0000 1.7704 3.2929 0.0000 20 4 1 17.4434 0.2541 16.7564 0.0000 21 4 1 4.3362 2.0444 -7.6249 0.0000 22 4 1 4.1934 1.0570 5.1243 0.0000 23 4 1 2.5018 1.7704 -1.0010 0.0000 1 5 1 63.0522 0.3515 -60.3385 0.0000 2 5 1 23.0802 0.1920 -23.3470 0.0000 3 5 1 54.1635 0.3273 -49.7657 0.0000 4 5 1 14.3813 0.3082 15.9425 0.0000 5 5 1 5.4044 0.8201 -7.6675 0.0000 6 5 1 21.0951 0.4202 21.1791 0.0000 7 5 1 19.4699 0.4553 -20.0459 0.0000 8 5 1 23.4846 0.3775 -24.1827 0.0000 10 5 1 2.5036 5.5984 3.5954 0.0000 11 5 1 11.1223 0.3985 -15.8357 0.0000 12 5 1 30.7644 0.2881 32.0014 0.0000 13 5 1 20.8933 0.2121 -21.5417 0.0000 14 5 1 4.3354 5.5984 -5.5690 0.0000 15 5 1 14.1062 0.3142 -16.4301 0.0000 17 5 1 0.0000 1.7704 1.9824 0.0000 18 5 1 4.3349 1.0225 5.8830 0.0000 19 5 1 2.3998 1.7704 -3.8649 0.0000 20 5 1 0.0000 1.7704 1.1138 0.0000 21 5 1 10.8863 0.4072 -14.2729 0.0000 22 5 1 0.0000 1.7704 -3.0594 0.0000 0 6 1 17.3334 0.5114 -22.4960 0.0000 1 6 1 34.8702 0.3813 -33.7030 0.0000 2 6 1 7.0436 0.6293 -10.3198 0.0000 3 6 1 3.5380 1.2528 -3.3341 0.0000 4 6 1 37.4545 0.5917 -38.7039 0.0000 5 6 1 45.4105 0.5856 44.9577 0.0000 6 6 1 0.0000 1.7704 -0.5745 0.0000 7 6 1 6.1320 1.4456 -6.9464 0.0000 8 6 1 27.0698 0.6550 -30.8191 0.0000 9 6 1 19.8703 0.6692 -21.5230 0.0000 10 6 1 32.9147 0.1347 -33.4753 0.0000 11 6 1 6.6206 0.6695 7.2180 0.0000 12 6 1 0.0000 1.7704 -7.5623 0.0000 13 6 1 15.4331 1.4360 15.3116 0.0000 14 6 1 2.4866 1.7704 -5.5687 0.0000 15 6 1 0.0000 5.5984 2.9297 0.0000 16 6 1 35.6621 0.2486 -33.8062 0.0000 17 6 1 12.0070 0.3691 12.1087 0.0000 18 6 1 0.0000 1.7704 -2.5130 0.0000 19 6 1 6.6227 1.3385 8.0833 0.0000 20 6 1 3.5141 1.2613 -3.7118 0.0000 21 6 1 3.5397 1.2522 -4.6665 0.0000 22 6 1 8.2950 2.1374 -10.5339 0.0000 1 7 1 42.8393 0.4139 47.2055 0.0000 2 7 1 29.1945 0.3036 -30.7537 0.0000 3 7 1 69.1045 0.5773 70.4585 0.0000 4 7 1 24.2727 0.3652 25.3754 0.0000 5 7 1 83.5150 0.7430 83.3950 0.0000 6 7 1 6.1303 0.7230 -8.5061 0.0000 7 7 1 60.8469 0.6556 60.2017 0.0000 8 7 1 30.9664 0.5725 -32.0829 0.0000 9 7 1 31.4717 0.5633 31.3932 0.0000 10 7 1 24.5307 0.1807 -25.3553 0.0000 11 7 1 14.2153 0.3118 14.9138 0.0000 12 7 1 14.5952 0.3037 14.6051 0.0000 13 7 1 15.4707 0.2865 15.8387 0.0000 14 7 1 0.0000 5.5984 -1.4894 0.0000 15 7 1 14.4591 0.3065 14.4960 0.0000 16 7 1 19.3924 0.2286 -18.9153 0.0000 17 7 1 49.9118 0.2664 46.0772 0.0000 18 7 1 17.1630 1.0330 17.7467 0.0000 19 7 1 14.7119 0.6026 14.0953 0.0000 20 7 1 6.1327 0.7227 -6.2898 0.0000 21 7 1 23.6899 1.1226 20.2583 0.0000 22 7 1 7.5095 0.5902 -7.6755 0.0000 23 7 1 7.4413 0.5956 8.4689 0.0000 2 8 1 19.8163 0.4473 -21.7128 0.0000 3 8 1 13.0086 0.6814 -14.9267 0.0000 4 8 1 28.4947 0.4667 -28.3536 0.0000 5 8 1 28.3223 0.3130 29.7661 0.0000 6 8 1 69.5042 0.3826 -68.0840 0.0000 7 8 1 20.7966 0.2131 -21.5658 0.0000 8 8 1 16.9328 0.5235 -18.1930 0.0000 9 8 1 19.0646 0.2325 -20.1636 0.0000 10 8 1 13.1809 0.3363 -14.8190 0.0000 11 8 1 27.3102 0.3246 28.1111 0.0000 12 8 1 23.9854 0.1848 -25.0659 0.0000 13 8 1 7.5101 0.5902 8.3768 0.0000 14 8 1 2.4800 1.7704 -7.4515 0.0000 15 8 1 10.9098 0.4063 -11.5983 0.0000 16 8 1 20.3073 0.4365 -19.8912 0.0000 17 8 1 6.1326 1.4455 -6.8654 0.0000 18 8 1 20.7706 0.4268 -19.3723 0.0000 19 8 1 0.0000 1.7704 3.2118 0.0000 20 8 1 3.5237 1.2579 -7.4552 0.0000 21 8 1 0.0000 1.7704 -1.0493 0.0000 23 8 1 0.0000 1.7704 1.5574 0.0000 2 9 1 16.2188 0.2733 -15.9384 0.0000 3 9 1 40.9590 0.2164 -41.6642 0.0000 4 9 1 8.6706 1.0224 11.6099 0.0000 5 9 1 23.1909 0.5734 25.6818 0.0000 6 9 1 48.3527 0.6417 50.2626 0.0000 7 9 1 11.7016 0.7576 12.0727 0.0000 8 9 1 17.3417 0.2556 -18.1525 0.0000 9 9 1 14.9826 0.8875 -17.4174 0.0000 10 9 1 0.0000 1.7704 -1.4472 0.0000 11 9 1 6.5892 0.6727 -11.4572 0.0000 12 9 1 9.6912 0.4574 10.2688 0.0000 14 9 1 0.0000 1.7704 -3.8367 0.0000 15 9 1 0.0000 1.7704 -0.4094 0.0000 16 9 1 0.0000 1.7704 3.9091 0.0000 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