#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2300188.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_2300188_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 12.7620 _cell_length_b 10.0238 _cell_length_c 17.0902 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.4998 _[local]_cod_data_source_file db5028ls_15ksup4.hkl _[local]_cod_data_source_block ls_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 216.86 #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 12.7492 0.3446 -13.1783 0.0000 6 0 0 102.8344 4.2299 93.7080 0.0000 8 0 0 147.6011 1.4884 140.8710 0.0000 10 0 0 81.6369 1.0226 80.0294 0.0000 12 0 0 53.9429 0.3258 54.7693 0.0000 14 0 0 69.6509 0.5047 68.0348 0.0000 16 0 0 10.8316 0.4056 12.1042 0.0000 18 0 0 18.8742 0.6984 19.6806 0.0000 20 0 0 5.3877 0.8155 5.9253 0.0000 22 0 0 31.0743 0.4242 30.2124 0.0000 3 1 0 161.3270 1.0622 -148.0289 0.0000 5 1 0 80.1478 0.5482 -75.7451 0.0000 7 1 0 11.6070 0.3785 -10.4532 0.0000 9 1 0 10.1933 0.4310 -10.0927 0.0000 11 1 0 156.8422 2.8013 -147.5712 0.0000 13 1 0 49.8746 0.4405 -50.5095 0.0000 15 1 0 24.0190 0.1829 24.7455 0.0000 17 1 0 4.2777 1.0271 7.7211 0.0000 19 1 0 33.4935 0.3935 -32.8848 0.0000 21 1 0 39.6986 0.4427 -36.5981 0.0000 23 1 0 0.0000 1.7626 -3.3547 0.0000 2 2 0 42.9440 0.2046 -36.1028 0.0000 4 2 0 177.6551 2.7205 -164.0231 0.0000 6 2 0 34.7992 0.2525 -36.0397 0.0000 8 2 0 41.1864 0.3200 40.2862 0.0000 10 2 0 4.2228 1.0405 -4.0173 0.0000 12 2 0 31.7965 0.6909 -33.8261 0.0000 14 2 0 4.2917 5.5739 5.6770 0.0000 16 2 0 9.3264 0.4711 11.4978 0.0000 18 2 0 2.4703 1.7626 -4.9466 0.0000 20 2 0 26.9487 0.4891 -29.7470 0.0000 22 2 0 11.1410 0.3944 11.7318 0.0000 24 2 0 0.0000 1.7626 4.0508 0.0000 1 3 0 98.7219 0.3115 91.1837 0.0000 3 3 0 36.2867 0.2422 -33.7909 0.0000 5 3 0 32.8775 0.4009 31.8072 0.0000 7 3 0 84.6027 0.8309 81.3861 0.0000 9 3 0 128.7121 1.7068 126.2851 0.0000 11 3 0 10.4687 0.8394 -14.7480 0.0000 13 3 0 18.0329 0.4873 18.8457 0.0000 15 3 0 51.1961 0.3433 51.6761 0.0000 17 3 0 31.8383 4.1400 32.9593 0.0000 19 3 0 4.8943 0.8977 8.3355 0.0000 21 3 0 44.9058 0.4892 41.9420 0.0000 23 3 0 16.6287 0.2642 16.8509 0.0000 0 4 0 19.1443 0.2295 -15.6733 0.0000 2 4 0 26.8240 0.1638 -26.7627 0.0000 4 4 0 15.1247 0.5810 -18.5825 0.0000 6 4 0 27.4295 0.6407 -29.7924 0.0000 12 4 0 61.5504 0.2855 -61.2711 0.0000 14 4 0 40.3700 0.3265 -40.4154 0.0000 16 4 0 8.5300 0.5151 9.7604 0.0000 18 4 0 14.2341 1.5434 -16.9948 0.0000 20 4 0 54.4574 0.8875 -51.2148 0.0000 1 5 0 5.4827 0.8014 3.5900 0.0000 3 5 0 39.0963 0.5619 -36.7782 0.0000 5 5 0 67.8090 0.7127 -65.9708 0.0000 7 5 0 30.6251 0.5739 33.0242 0.0000 11 5 0 32.6913 0.6720 -33.8482 0.0000 13 5 0 27.6455 0.1589 -30.7548 0.0000 15 5 0 11.4170 3.8484 -13.8138 0.0000 17 5 0 3.5104 5.5739 -3.8476 0.0000 19 5 0 6.1057 0.7196 -7.7614 0.0000 21 5 0 0.0000 1.7626 -7.0644 0.0000 0 6 0 192.8514 4.3287 180.3539 0.0000 2 6 0 47.8911 0.4587 47.6600 0.0000 4 6 0 39.1975 0.5605 34.9171 0.0000 6 6 0 53.1785 0.7436 51.6290 0.0000 8 6 0 55.1222 0.8768 56.1699 0.0000 10 6 0 43.6335 3.4236 46.5811 0.0000 12 6 0 45.0455 0.5852 45.0280 0.0000 14 6 0 30.9752 0.1418 30.1291 0.0000 16 6 0 30.0553 1.0233 29.6015 0.0000 18 6 0 26.3329 0.3337 25.3150 0.0000 20 6 0 6.5038 0.6756 7.1425 0.0000 22 6 0 9.2763 0.4736 12.1455 0.0000 1 7 0 100.1309 0.4827 -96.4682 0.0000 3 7 0 67.9629 0.7758 -67.3956 0.0000 5 7 0 53.4310 0.7401 -53.2637 0.0000 7 7 0 72.7502 1.0871 -70.5509 0.0000 9 7 0 32.1008 0.2737 -30.3526 0.0000 11 7 0 58.9797 0.5215 -60.0359 0.0000 13 7 0 20.4105 0.2153 -21.1396 0.0000 15 7 0 19.3524 0.2270 -19.0776 0.0000 17 7 0 21.6481 0.2030 21.7009 0.0000 19 7 0 20.4720 0.4292 -21.8561 0.0000 21 7 0 29.9554 0.2933 -27.7107 0.0000 2 8 0 28.6126 0.6142 29.9109 0.0000 4 8 0 10.2124 0.8605 10.0027 0.0000 6 8 0 3.3542 1.3099 -3.7647 0.0000 8 8 0 12.8865 0.3410 12.7025 0.0000 10 8 0 21.7027 0.2024 22.1196 0.0000 12 8 0 11.1098 0.3955 11.8872 0.0000 14 8 0 20.3805 0.2156 21.2711 0.0000 16 8 0 5.4952 0.7995 -5.7067 0.0000 18 8 0 11.1209 0.3951 12.1400 0.0000 22 8 0 0.0000 1.7626 3.1232 0.0000 3 9 0 19.4308 1.1306 21.1683 0.0000 5 9 0 38.5169 0.9126 40.9643 0.0000 7 9 0 26.4775 3.3188 -29.6591 0.0000 9 9 0 37.7860 0.2326 38.9610 0.0000 11 9 0 10.8134 1.2190 11.5364 0.0000 17 9 0 0.0000 1.7626 5.5175 0.0000 19 9 0 2.4321 1.7626 3.6615 0.0000 21 9 0 2.3121 1.7626 1.8069 0.0000 2 10 0 44.0881 0.2990 -43.8297 0.0000 4 10 0 43.0347 0.3063 43.0490 0.0000 6 10 0 25.6740 0.3423 -27.8605 0.0000 8 10 0 5.0798 0.8649 -5.7381 0.0000 10 10 0 23.7894 0.3694 -23.3978 0.0000 12 10 0 36.8232 0.3580 -36.0845 0.0000 14 10 0 12.5488 0.3501 -13.1308 0.0000 1 11 0 17.1812 0.2557 16.9209 0.0000 3 11 0 15.4420 0.2845 -15.7613 0.0000 5 11 0 1.0765 1.7626 0.3890 0.0000 7 11 0 3.3310 1.3190 -4.6043 0.0000 9 11 0 11.3178 0.3882 11.4874 0.0000 11 11 0 27.9382 0.4718 32.6624 0.0000 13 11 0 30.5779 0.4311 28.1805 0.0000 15 11 0 19.2791 0.4558 -22.6364 0.0000 0 12 0 39.0966 0.3371 -39.9435 0.0000 2 12 0 12.4610 0.3526 -13.5969 0.0000 4 12 0 45.5513 0.3858 45.1392 0.0000 6 12 0 22.8448 0.3847 25.6306 0.0000 8 12 0 4.9853 0.8813 -6.1360 0.0000 10 12 0 2.4849 1.7626 3.7014 0.0000 12 12 0 0.0000 1.7626 -2.5347 0.0000 14 12 0 7.4772 0.5876 12.7212 0.0000 1 13 0 10.9500 0.4012 -12.1661 0.0000 3 13 0 22.0845 0.5968 -21.8646 0.0000 5 13 0 11.8465 0.3709 -12.8279 0.0000 7 13 0 32.7102 0.4030 -32.4834 0.0000 9 13 0 29.9421 0.4402 -29.5999 0.0000 11 13 0 2.3950 1.7626 -5.2188 0.0000 13 13 0 9.5707 0.4591 10.9685 0.0000 0 14 0 9.5176 0.4616 9.7671 0.0000 2 14 0 36.1445 3.0390 35.3799 0.0000 4 14 0 43.4566 0.4044 41.9049 0.0000 6 14 0 15.2410 0.2883 15.3702 0.0000 8 14 0 15.2739 0.2877 14.0051 0.0000 12 14 0 20.4728 0.4292 22.9343 0.0000 14 14 0 20.3252 0.4323 17.9616 0.0000 1 15 0 19.1266 0.6891 -18.7432 0.0000 3 15 0 0.0000 1.7626 3.9317 0.0000 5 15 0 0.0000 1.7626 2.2193 0.0000 9 15 0 20.2403 0.4342 -22.8882 0.0000 0 16 0 23.3268 0.3767 -24.3889 0.0000 2 16 0 12.8949 0.3407 -13.1127 0.0000 4 16 0 11.9318 0.3682 12.4972 0.0000 10 16 0 8.9439 0.4912 -10.7723 0.0000 1 17 0 7.7329 0.5682 7.8754 0.0000 3 17 0 10.9598 0.4009 11.4754 0.0000 13 17 0 32.0564 0.4112 27.8854 0.0000 0 18 0 28.6013 0.3072 -27.3832 0.0000 2 18 0 17.2382 0.5098 -16.3693 0.0000 1 19 0 0.0000 1.7626 0.6048 0.0000 3 1 1 110.6276 0.3972 98.8303 0.0000 4 1 1 19.9417 0.2203 -19.0087 0.0000 5 1 1 117.1502 0.4501 107.3726 0.0000 6 1 1 23.5158 0.1868 -21.9166 0.0000 7 1 1 46.8909 0.2811 45.4860 0.0000 8 1 1 8.2674 0.5314 -9.2966 0.0000 9 1 1 45.2158 0.3887 45.2687 0.0000 10 1 1 8.2666 0.5315 -9.4149 0.0000 11 1 1 0.0000 2.4927 -3.4279 0.0000 12 1 1 7.4781 0.5875 -8.6337 0.0000 13 1 1 32.5323 0.4052 33.9030 0.0000 14 1 1 9.9704 0.8813 11.3681 0.0000 15 1 1 18.2252 0.2411 20.1526 0.0000 16 1 1 12.2117 0.3598 -12.5031 0.0000 17 1 1 25.7230 0.5124 26.8828 0.0000 18 1 1 8.6347 0.5088 -10.1196 0.0000 19 1 1 0.0000 5.5739 2.2099 0.0000 20 1 1 0.0000 1.7626 1.4826 0.0000 21 1 1 4.8404 0.9077 6.0165 0.0000 22 1 1 0.0000 1.7626 -2.7375 0.0000 24 1 1 6.1059 0.7196 6.2306 0.0000 0 2 1 81.3934 0.7557 -74.4734 0.0000 1 2 1 2.4735 5.5739 -1.6798 0.0000 2 2 1 3.6493 1.2040 2.7404 0.0000 3 2 1 103.3797 0.3825 -90.7085 0.0000 4 2 1 57.0085 0.4624 -53.4551 0.0000 5 2 1 32.2121 0.2728 30.1132 0.0000 6 2 1 167.2166 0.6832 -148.4167 0.0000 7 2 1 12.7094 0.3457 14.3922 0.0000 8 2 1 76.8928 0.5143 -72.6020 0.0000 9 2 1 24.6759 0.3561 -27.1557 0.0000 10 2 1 8.3426 0.5267 10.4002 0.0000 11 2 1 15.7649 0.8361 18.4596 0.0000 12 2 1 58.1744 0.6042 -56.1636 0.0000 13 2 1 0.0000 1.7626 0.4639 0.0000 14 2 1 33.3503 0.1317 -33.2805 0.0000 15 2 1 9.6535 0.9103 9.9035 0.0000 16 2 1 18.3679 0.2392 -19.3633 0.0000 17 2 1 6.5940 0.6663 -7.4140 0.0000 18 2 1 29.7339 0.1478 -30.0644 0.0000 19 2 1 4.3168 5.5739 -4.7543 0.0000 20 2 1 20.4830 7.0787 -23.5865 0.0000 21 2 1 5.5732 1.5767 7.1946 0.0000 22 2 1 10.7508 1.2261 -11.5427 0.0000 23 2 1 0.0000 1.7626 0.9383 0.0000 24 2 1 6.9432 1.2656 -8.2817 0.0000 25 2 1 0.0000 1.7626 1.9531 0.0000 1 3 1 3.3379 5.5739 3.8715 0.0000 2 3 1 34.9837 0.2512 -31.7983 0.0000 3 3 1 7.7821 0.5646 -6.1396 0.0000 4 3 1 28.0915 0.1564 -27.7680 0.0000 5 3 1 54.0295 0.3253 49.9260 0.0000 6 3 1 59.9272 0.3666 56.6349 0.0000 7 3 1 42.2833 0.5196 41.7602 0.0000 8 3 1 2.4927 1.7626 -4.3020 0.0000 9 3 1 6.0144 2.1916 6.6531 0.0000 10 3 1 4.9783 0.8826 -6.3506 0.0000 11 3 1 7.8568 1.1184 10.7904 0.0000 12 3 1 10.8654 0.8087 11.7389 0.0000 13 3 1 10.8353 0.4055 11.5768 0.0000 14 3 1 21.2957 0.2063 21.6630 0.0000 15 3 1 28.6214 0.1535 28.7637 0.0000 16 3 1 8.6349 0.5088 -9.0780 0.0000 17 3 1 25.8901 0.1697 26.4965 0.0000 18 3 1 16.5331 0.2658 -16.5220 0.0000 19 3 1 15.7528 0.2789 16.8182 0.0000 20 3 1 5.5738 0.7883 7.0751 0.0000 21 3 1 7.4621 1.7664 -9.1592 0.0000 22 3 1 2.4854 1.7626 2.0372 0.0000 23 3 1 7.4548 0.5894 8.2960 0.0000 24 3 1 0.0000 1.7626 2.0116 0.0000 0 4 1 60.5636 0.2902 58.5973 0.0000 1 4 1 58.8814 0.3731 -55.1279 0.0000 2 4 1 11.2721 1.1694 -10.3032 0.0000 3 4 1 17.4456 0.2519 -18.3695 0.0000 4 4 1 5.8851 0.7466 5.1426 0.0000 5 4 1 62.2664 0.4234 57.4560 0.0000 6 4 1 16.4352 0.2673 -14.8625 0.0000 7 4 1 19.3058 0.2276 19.6142 0.0000 8 4 1 47.5860 0.7387 46.5462 0.0000 10 4 1 23.1931 0.1894 21.3099 0.0000 11 4 1 22.7081 0.1935 -22.9740 0.0000 12 4 1 21.5552 0.2038 22.8109 0.0000 13 4 1 15.5643 0.2823 16.5492 0.0000 14 4 1 12.4027 0.3543 13.8424 0.0000 15 4 1 19.7840 0.2221 19.0844 0.0000 16 4 1 6.0183 0.7301 8.1627 0.0000 17 4 1 13.6508 0.3219 -13.4204 0.0000 18 4 1 19.1185 0.6894 20.7104 0.0000 19 4 1 0.0000 1.7626 -0.9319 0.0000 20 4 1 4.2812 1.0263 7.0075 0.0000 21 4 1 0.0000 1.7626 0.4686 0.0000 22 4 1 8.2143 0.5349 8.3204 0.0000 1 5 1 66.0147 0.4659 -61.2059 0.0000 2 5 1 42.3714 0.2074 -41.7655 0.0000 3 5 1 76.5810 0.4016 -70.3485 0.0000 4 5 1 8.9876 0.4889 -8.7131 0.0000 5 5 1 23.0567 0.3811 -25.1082 0.0000 6 5 1 51.4455 0.6832 50.9554 0.0000 7 5 1 29.1610 0.6027 -30.3176 0.0000 8 5 1 14.5348 0.6046 -15.2171 0.0000 10 5 1 44.7271 0.1965 -45.5216 0.0000 11 5 1 31.8681 0.1379 -29.7332 0.0000 12 5 1 10.5756 0.8309 12.6655 0.0000 13 5 1 56.6673 0.2326 -56.5722 0.0000 14 5 1 12.9462 0.3394 13.3125 0.0000 15 5 1 38.2267 0.2299 -37.7451 0.0000 16 5 1 9.9707 0.4407 -10.4047 0.0000 17 5 1 4.7494 5.5739 -6.4811 0.0000 18 5 1 13.8746 0.3167 -13.2856 0.0000 19 5 1 20.2985 0.2165 -20.8471 0.0000 20 5 1 7.0503 0.6232 7.8492 0.0000 21 5 1 29.3225 0.8990 -28.0495 0.0000 0 6 1 58.0857 0.4538 56.8059 0.0000 1 6 1 59.9784 0.3663 -57.1877 0.0000 2 6 1 77.0815 0.3420 73.0503 0.0000 3 6 1 24.4193 0.3599 -25.0703 0.0000 4 6 1 2.3225 1.7626 4.3331 0.0000 5 6 1 43.9568 0.3998 44.6250 0.0000 6 6 1 53.1900 0.4956 52.4776 0.0000 7 6 1 24.2926 0.5426 24.8042 0.0000 8 6 1 53.1830 0.5783 53.2567 0.0000 9 6 1 32.7832 0.1340 -32.1706 0.0000 10 6 1 22.5037 0.1952 22.8861 0.0000 11 6 1 35.3385 0.1243 -35.9461 0.0000 12 6 1 3.3383 1.3162 4.3044 0.0000 13 6 1 15.3613 0.2860 15.3755 0.0000 14 6 1 16.8330 0.2610 17.5788 0.0000 15 6 1 16.9039 0.2599 15.9271 0.0000 16 6 1 9.5389 0.9212 10.7333 0.0000 17 6 1 2.4730 5.5739 2.3489 0.0000 18 6 1 0.0000 1.7626 0.9673 0.0000 19 6 1 0.0000 5.5739 -3.1917 0.0000 20 6 1 13.6119 0.9684 14.0333 0.0000 21 6 1 11.6889 0.3759 10.8954 0.0000 22 6 1 0.0000 1.7626 4.2357 0.0000 1 7 1 3.8209 2.2998 1.5915 0.0000 2 7 1 49.5364 0.4435 -49.2375 0.0000 3 7 1 10.2724 0.8554 10.8052 0.0000 4 7 1 15.9611 0.5505 16.7083 0.0000 5 7 1 8.6294 0.5092 9.8808 0.0000 6 7 1 18.3084 0.7199 20.6673 0.0000 7 7 1 27.0670 0.9740 28.8872 0.0000 8 7 1 0.0000 2.4927 3.4377 0.0000 9 7 1 22.0021 0.1997 21.8497 0.0000 10 7 1 44.5869 0.1971 -44.7503 0.0000 11 7 1 8.2639 0.5317 -9.8303 0.0000 12 7 1 8.9874 0.9777 9.5787 0.0000 13 7 1 9.6504 0.4553 -10.9495 0.0000 14 7 1 29.4902 0.1490 29.9347 0.0000 15 7 1 3.5061 1.2531 6.0082 0.0000 16 7 1 20.8554 0.2107 -20.9987 0.0000 17 7 1 30.6257 0.5739 30.2905 0.0000 18 7 1 16.1501 0.5441 -15.9395 0.0000 19 7 1 9.6528 1.3655 -12.2222 0.0000 20 7 1 0.0000 1.7626 -2.0454 0.0000 21 7 1 0.0000 1.7626 1.2936 0.0000 22 7 1 11.4191 0.3848 10.3837 0.0000 2 8 1 39.0182 0.4504 -42.0773 0.0000 3 8 1 32.6883 0.4032 -34.4288 0.0000 4 8 1 79.6325 0.7724 -79.4687 0.0000 5 8 1 37.5530 0.2340 37.9634 0.0000 6 8 1 97.6580 0.5849 -95.3572 0.0000 7 8 1 35.4254 0.2481 36.5407 0.0000 8 8 1 16.2268 0.2708 -17.6153 0.0000 9 8 1 17.9700 0.2445 -18.9732 0.0000 10 8 1 14.7345 0.2982 -13.4925 0.0000 11 8 1 9.3207 0.9428 -9.5364 0.0000 12 8 1 39.4074 0.2230 -37.9003 0.0000 13 8 1 18.6490 0.2356 18.2467 0.0000 14 8 1 11.7984 0.3724 -12.3894 0.0000 15 8 1 13.4205 0.3274 13.2598 0.0000 16 8 1 2.0236 5.5739 -2.3286 0.0000 17 8 1 0.0000 1.7626 0.1580 0.0000 18 8 1 29.8564 0.4415 -29.1626 0.0000 19 8 1 13.8772 0.9498 -13.6381 0.0000 20 8 1 13.5385 0.3245 -13.3142 0.0000 21 8 1 7.8796 0.5576 8.9609 0.0000 22 8 1 0.0000 1.7626 -1.4667 0.0000 23 8 1 0.0000 1.7626 1.2872 0.0000 2 9 1 41.3311 0.2126 -41.2656 0.0000 3 9 1 11.4946 0.3822 12.0380 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