#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/32/2203224.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_2203224_Fobs loop_ _publ_author_name 'Kazak, Canan' 'Ayg\"un, Muhittin' 'Turgut, G\"unseli' 'Odaba\,so\(glu, Mustafa' 'B\"uy\"ukg\"ung\"or, Orhan' 'Kahveci, Nermin' _publ_section_title ; 4-[(4-Chlorobenzylidene)amino]phenol ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o252 _journal_page_last o253 _journal_volume 60 _journal_year 2004 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.8661 _cell_length_b 12.7038 _cell_length_c 10.4104 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7109 _[local]_cod_data_source_file rn6011Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' can2' _shelx_refln_list_code 3 _shelx_f_calc_maximum 202.36 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -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 15.1649 0.3515 -15.0647 0.0000 4 0 0 90.2810 2.0498 85.7458 0.0000 6 0 0 30.1216 0.6932 -27.7202 0.0000 8 0 0 28.9096 0.6736 29.5428 0.0000 10 0 0 19.3471 0.4705 18.8612 0.0000 12 0 0 36.7755 0.8566 -34.7500 0.0000 14 0 0 31.3119 0.7427 -28.5370 0.0000 16 0 0 35.3428 0.8367 31.7102 0.0000 18 0 0 13.4343 0.4506 13.1053 0.0000 20 0 0 14.0170 0.4753 14.1970 0.0000 22 0 0 14.5174 0.5050 13.1323 0.0000 2 1 0 4.4107 0.1444 4.4095 0.0000 4 1 0 44.7150 1.0199 -43.5900 0.0000 6 1 0 29.5925 0.6833 30.0899 0.0000 8 1 0 7.8645 0.2625 6.4497 0.0000 10 1 0 9.4307 0.3021 -9.4025 0.0000 12 1 0 2.8996 0.4063 2.9430 0.0000 14 1 0 7.2240 0.3763 6.4584 0.0000 16 1 0 2.5400 1.0106 3.0618 0.0000 18 1 0 7.0117 0.3664 -7.0502 0.0000 20 1 0 21.5260 0.5793 -19.1090 0.0000 22 1 0 2.8459 1.3269 -1.7278 0.0000 0 2 0 30.6072 0.6983 -28.8137 0.0000 2 2 0 91.9860 2.0892 -90.6489 0.0000 4 2 0 345.3161 7.8323 -202.3559 0.0000 6 2 0 31.0260 0.7179 29.5809 0.0000 8 2 0 42.4401 0.9754 42.3900 0.0000 10 2 0 71.1485 1.6239 63.6541 0.0000 12 2 0 7.6611 0.3369 6.2514 0.0000 14 2 0 6.9445 0.2972 -6.7370 0.0000 16 2 0 3.2162 0.5448 -3.3916 0.0000 18 2 0 0.0000 0.0035 -0.1116 0.0000 20 2 0 18.4700 0.5347 -16.9569 0.0000 22 2 0 1.2281 2.1740 -2.0635 0.0000 2 3 0 101.3513 2.3023 -99.0471 0.0000 4 3 0 108.6180 2.4655 105.6888 0.0000 6 3 0 66.5474 1.5151 -62.2265 0.0000 8 3 0 54.1588 1.2377 50.3126 0.0000 10 3 0 48.8706 1.1239 -47.7004 0.0000 12 3 0 34.6832 0.8120 -31.1786 0.0000 14 3 0 18.8802 0.4902 17.3883 0.0000 16 3 0 15.6919 0.4506 15.3837 0.0000 18 3 0 6.3037 0.3862 -5.9622 0.0000 20 3 0 9.5032 0.4952 -8.3602 0.0000 22 3 0 2.2193 1.6277 2.3837 0.0000 0 4 0 14.5695 0.3515 -13.5811 0.0000 2 4 0 27.2044 0.6288 -28.5404 0.0000 4 4 0 47.7572 1.0892 -45.8723 0.0000 6 4 0 33.6738 0.7773 31.1862 0.0000 8 4 0 115.5984 2.6239 -110.0193 0.0000 10 4 0 3.3249 0.3565 3.1302 0.0000 12 4 0 8.3413 0.3466 -7.3832 0.0000 14 4 0 30.6981 0.7327 -27.4084 0.0000 16 4 0 0.6009 1.3124 -0.0426 0.0000 18 4 0 2.1670 1.3862 -3.1941 0.0000 20 4 0 1.9020 1.5144 -1.1607 0.0000 22 4 0 2.3770 1.5694 -0.6065 0.0000 2 5 0 32.6314 0.7528 -33.4030 0.0000 4 5 0 2.7842 0.3080 -3.0504 0.0000 6 5 0 32.7463 0.7576 32.6744 0.0000 8 5 0 21.6734 0.5249 20.4710 0.0000 10 5 0 9.8160 0.3419 -10.2310 0.0000 12 5 0 13.7502 0.4011 -13.1437 0.0000 14 5 0 13.9704 0.4209 13.2385 0.0000 16 5 0 23.9822 0.5991 22.9803 0.0000 18 5 0 2.7371 1.0448 -2.3038 0.0000 20 5 0 5.5888 0.4606 -4.9646 0.0000 22 5 0 0.0000 0.0035 0.5824 0.0000 0 6 0 54.7424 1.2477 -54.2364 0.0000 2 6 0 14.6752 0.3713 15.3973 0.0000 4 6 0 121.4248 2.7577 115.4313 0.0000 6 6 0 31.7549 0.7377 28.6273 0.0000 8 6 0 9.5280 0.3222 -10.7053 0.0000 10 6 0 34.4012 0.8070 -32.3749 0.0000 12 6 0 59.8476 1.3714 56.9815 0.0000 14 6 0 11.8838 0.4060 -10.7809 0.0000 16 6 0 10.8827 0.4258 11.8201 0.0000 18 6 0 5.2286 0.4160 4.3537 0.0000 20 6 0 7.6031 0.3763 6.7810 0.0000 22 6 0 3.6854 0.7081 3.0012 0.0000 2 7 0 38.4975 0.8862 -37.7986 0.0000 4 7 0 8.6741 0.3020 7.7255 0.0000 6 7 0 8.2581 0.3169 8.8676 0.0000 8 7 0 10.6023 0.3417 -10.3340 0.0000 10 7 0 27.4809 0.6585 26.1436 0.0000 12 7 0 39.6456 0.9258 -38.1371 0.0000 14 7 0 10.7017 0.4010 9.9380 0.0000 16 7 0 7.2601 0.3664 -7.5076 0.0000 18 7 0 0.0000 0.0035 0.1853 0.0000 20 7 0 1.0359 2.3595 -1.8123 0.0000 0 8 0 49.5825 1.1388 -46.6667 0.0000 2 8 0 7.0530 0.2921 -6.4585 0.0000 4 8 0 35.6362 0.8269 38.5977 0.0000 6 8 0 44.9944 1.0397 44.6251 0.0000 8 8 0 56.8780 1.3071 -54.1568 0.0000 10 8 0 4.1014 0.3969 -4.2915 0.0000 12 8 0 10.9121 0.3962 10.3233 0.0000 14 8 0 7.4202 0.3319 6.6196 0.0000 16 8 0 3.0448 0.6834 -4.1324 0.0000 18 8 0 0.0000 0.0035 -0.3405 0.0000 20 8 0 2.7761 1.3070 -4.4332 0.0000 2 9 0 6.8056 0.3322 -6.8795 0.0000 4 9 0 1.6208 1.0694 -1.8991 0.0000 6 9 0 4.1592 0.3474 -4.8544 0.0000 8 9 0 3.1400 0.4852 -3.6102 0.0000 10 9 0 15.1593 0.4258 15.6174 0.0000 12 9 0 4.2285 0.4209 4.5836 0.0000 14 9 0 15.1358 0.4605 -14.9326 0.0000 16 9 0 4.1058 0.5645 3.1517 0.0000 18 9 0 3.0339 1.1738 -3.6963 0.0000 20 9 0 10.9152 0.4951 10.5687 0.0000 0 10 0 23.9999 0.5842 -24.4946 0.0000 2 10 0 42.8632 0.9951 -44.0560 0.0000 4 10 0 9.7444 0.3417 -9.7146 0.0000 6 10 0 4.4367 0.3467 -5.2466 0.0000 8 10 0 2.4174 0.5747 -2.5307 0.0000 10 10 0 11.4802 0.3912 -10.8225 0.0000 12 10 0 2.7376 0.6139 2.3957 0.0000 14 10 0 6.9089 0.3763 7.9220 0.0000 16 10 0 5.5416 0.4604 -5.1601 0.0000 18 10 0 8.3519 0.4011 -6.5808 0.0000 2 11 0 0.0000 0.0035 0.2199 0.0000 4 11 0 19.6880 0.5050 20.9477 0.0000 6 11 0 18.4912 0.4853 -19.8521 0.0000 8 11 0 6.9502 0.3071 -6.2820 0.0000 10 11 0 15.7267 0.4555 15.7958 0.0000 12 11 0 2.5231 0.6953 2.0448 0.0000 14 11 0 7.8401 0.3615 -7.1367 0.0000 16 11 0 0.0000 0.0035 -0.0827 0.0000 18 11 0 1.7316 1.6224 -0.3119 0.0000 0 12 0 66.1465 1.5150 64.2717 0.0000 2 12 0 12.8793 0.4109 12.5351 0.0000 4 12 0 0.0000 0.0035 0.0286 0.0000 6 12 0 2.4117 0.7031 3.1062 0.0000 8 12 0 8.4878 0.4110 8.2940 0.0000 10 12 0 8.5207 0.4406 -8.8672 0.0000 12 12 0 9.1985 0.4456 -8.4109 0.0000 14 12 0 1.9919 1.1090 -2.6390 0.0000 16 12 0 9.2832 0.3862 8.9949 0.0000 2 13 0 5.6995 0.3814 6.0654 0.0000 4 13 0 12.9104 0.4208 13.2171 0.0000 6 13 0 13.5016 0.4357 -13.8061 0.0000 8 13 0 6.5867 0.3566 -6.4959 0.0000 10 13 0 11.9898 0.4505 11.5785 0.0000 12 13 0 1.3862 1.4983 2.0527 0.0000 14 13 0 3.8963 0.5743 2.7430 0.0000 16 13 0 5.8800 0.4754 -5.3812 0.0000 0 14 0 3.8942 0.5161 3.3381 0.0000 2 14 0 8.6819 0.4406 8.4169 0.0000 4 14 0 24.9103 0.6288 -25.3556 0.0000 6 14 0 8.1917 0.3416 8.5753 0.0000 8 14 0 10.8961 0.4605 10.5898 0.0000 10 14 0 18.9634 0.5446 17.2047 0.0000 12 14 0 4.5908 0.5151 -4.3647 0.0000 14 14 0 7.6208 0.4060 6.1949 0.0000 2 15 0 1.6663 1.4083 1.5215 0.0000 4 15 0 12.7146 0.4604 12.0881 0.0000 6 15 0 9.8161 0.4703 -9.9646 0.0000 8 15 0 7.1097 0.4010 -6.7093 0.0000 10 15 0 0.0000 0.0035 1.0660 0.0000 12 15 0 5.0548 0.5100 -4.1422 0.0000 0 16 0 0.1608 14.0100 -2.0126 0.0000 2 16 0 7.3411 0.3961 -6.4863 0.0000 4 16 0 5.9258 0.4704 -6.3221 0.0000 6 16 0 10.8976 0.4753 -10.0343 0.0000 8 16 0 2.1662 1.5507 3.0739 0.0000 10 16 0 2.6318 1.3321 -3.3042 0.0000 2 17 0 3.4744 0.7084 -2.6933 0.0000 4 17 0 6.3329 0.4604 5.7744 0.0000 6 17 0 3.3449 0.7331 -2.3747 0.0000 1 1 1 17.3941 0.4011 17.7029 0.0000 2 1 1 7.0493 0.1903 -5.8914 0.0000 3 1 1 38.7381 0.8862 -35.6741 0.0000 4 1 1 132.9551 3.0151 122.3097 0.0000 5 1 1 15.5538 0.3764 14.5005 0.0000 6 1 1 81.2699 1.8467 -77.3879 0.0000 7 1 1 21.8721 0.5199 -21.7030 0.0000 8 1 1 25.8714 0.6090 -23.6753 0.0000 9 1 1 19.1452 0.4655 -17.9622 0.0000 10 1 1 35.3999 0.8219 33.5616 0.0000 11 1 1 9.0143 0.3268 9.1087 0.0000 12 1 1 5.9013 0.2776 6.0405 0.0000 13 1 1 8.1522 0.3468 7.2545 0.0000 14 1 1 7.7199 0.3615 -7.9302 0.0000 15 1 1 1.7679 1.2855 2.6355 0.0000 16 1 1 14.5366 0.4357 -13.6351 0.0000 17 1 1 16.2639 0.4654 -16.0880 0.0000 18 1 1 0.0000 0.0035 -3.7954 0.0000 19 1 1 1.9387 1.4694 -1.0718 0.0000 20 1 1 9.2234 0.3763 8.2009 0.0000 21 1 1 3.1712 0.8121 3.2434 0.0000 22 1 1 0.0000 0.0035 1.7649 0.0000 23 1 1 8.1322 0.4555 7.4806 0.0000 0 2 1 23.8406 0.5498 -26.2167 0.0000 1 2 1 38.8398 0.8862 41.9500 0.0000 2 2 1 73.3304 1.6635 72.3305 0.0000 3 2 1 154.9432 3.5151 146.7227 0.0000 4 2 1 300.5273 6.8124 -178.0699 0.0000 5 2 1 6.4033 0.2477 -7.0145 0.0000 6 2 1 10.1117 0.2823 9.6273 0.0000 7 2 1 15.7082 0.3912 -15.9231 0.0000 8 2 1 1.7400 0.4810 3.2113 0.0000 9 2 1 23.6648 0.5644 22.1159 0.0000 10 2 1 11.8509 0.3417 11.2933 0.0000 11 2 1 13.4688 0.3813 13.6005 0.0000 12 2 1 41.6857 0.9654 -39.7889 0.0000 13 2 1 6.4027 0.3268 -6.3815 0.0000 14 2 1 5.0759 0.3369 -4.9814 0.0000 15 2 1 9.2686 0.3862 -8.5147 0.0000 16 2 1 3.5368 0.5053 3.6755 0.0000 17 2 1 5.8113 0.3565 -5.9027 0.0000 18 2 1 1.3495 1.4248 2.3438 0.0000 19 2 1 1.4399 1.4241 0.3465 0.0000 20 2 1 4.5365 0.5793 -3.4208 0.0000 21 2 1 7.0435 0.4555 -6.6500 0.0000 22 2 1 1.4105 2.0444 -2.8595 0.0000 23 2 1 6.0038 0.5347 5.9713 0.0000 1 3 1 14.1355 0.3416 14.8015 0.0000 2 3 1 22.6170 0.5248 -22.4803 0.0000 3 3 1 10.0013 0.2624 -9.0002 0.0000 4 3 1 30.2008 0.6981 27.6802 0.0000 5 3 1 30.1725 0.6981 28.0176 0.0000 6 3 1 41.3399 0.9506 -37.3557 0.0000 7 3 1 13.9820 0.3614 -13.1969 0.0000 8 3 1 29.8329 0.6981 -27.6344 0.0000 9 3 1 1.1836 1.0532 -1.7919 0.0000 10 3 1 22.9472 0.5545 21.1227 0.0000 11 3 1 2.6114 0.4852 2.3144 0.0000 12 3 1 6.9614 0.2773 6.9732 0.0000 13 3 1 13.7857 0.3961 12.6604 0.0000 14 3 1 2.1144 1.0050 2.0181 0.0000 15 3 1 0.0000 0.0035 0.9368 0.0000 16 3 1 10.3724 0.3911 10.0478 0.0000 17 3 1 3.8647 0.5050 4.3512 0.0000 18 3 1 8.2618 0.3515 -7.8491 0.0000 19 3 1 3.2941 0.6981 -3.6510 0.0000 20 3 1 9.4064 0.3862 8.6289 0.0000 21 3 1 0.0000 0.0035 -0.6259 0.0000 22 3 1 0.0000 0.0035 -1.2548 0.0000 23 3 1 0.0000 0.0035 -0.7377 0.0000 0 4 1 96.0183 2.1785 100.2960 0.0000 1 4 1 56.9527 1.2971 60.3918 0.0000 2 4 1 21.2002 0.5000 21.2417 0.0000 3 4 1 39.4654 0.9061 41.5193 0.0000 4 4 1 47.7222 1.0893 -47.4194 0.0000 5 4 1 39.5856 0.9110 -36.6466 0.0000 6 4 1 57.0124 1.3021 -51.3655 0.0000 7 4 1 90.4549 2.0546 -82.5120 0.0000 8 4 1 104.1770 2.3665 98.2725 0.0000 9 4 1 14.5627 0.3911 14.4634 0.0000 10 4 1 9.2328 0.3319 -8.8842 0.0000 11 4 1 5.1558 0.2975 5.4299 0.0000 12 4 1 0.0000 0.0035 -2.0399 0.0000 13 4 1 16.8422 0.4505 15.6215 0.0000 14 4 1 14.3365 0.4209 -14.3632 0.0000 15 4 1 6.1937 0.3566 -6.1955 0.0000 16 4 1 11.1561 0.4110 11.1613 0.0000 17 4 1 10.4673 0.4109 10.3601 0.0000 18 4 1 3.7982 0.5897 3.8306 0.0000 19 4 1 0.9471 2.2020 -1.4269 0.0000 20 4 1 0.9235 2.5135 0.9143 0.0000 21 4 1 2.3629 1.4358 -1.7599 0.0000 22 4 1 1.9555 1.6050 -2.1196 0.0000 23 4 1 0.0000 0.0035 -0.3828 0.0000 1 5 1 17.9406 0.4307 -17.1462 0.0000 2 5 1 39.5281 0.9061 -40.7983 0.0000 3 5 1 13.2459 0.3367 12.5104 0.0000 4 5 1 29.4939 0.6832 27.3845 0.0000 5 5 1 2.7448 0.2939 1.5030 0.0000 6 5 1 14.7757 0.3764 15.1458 0.0000 7 5 1 22.1243 0.5297 21.2003 0.0000 8 5 1 12.8791 0.3614 -12.3868 0.0000 9 5 1 6.6566 0.3467 -5.7566 0.0000 10 5 1 24.6436 0.5941 22.0916 0.0000 11 5 1 0.0000 0.0035 0.2455 0.0000 12 5 1 37.8290 0.8813 -35.2620 0.0000 13 5 1 4.3013 0.4457 -4.6334 0.0000 14 5 1 19.4842 0.5100 19.0093 0.0000 15 5 1 6.8229 0.3367 -6.6390 0.0000 16 5 1 1.3989 1.3290 0.3739 0.0000 17 5 1 14.1953 0.4456 13.6338 0.0000 18 5 1 3.4853 0.6241 -3.2346 0.0000 19 5 1 2.7305 1.1041 -2.2535 0.0000 20 5 1 4.7012 0.5100 -4.9226 0.0000 21 5 1 2.6918 1.2131 -2.6765 0.0000 22 5 1 3.1294 1.1536 3.3195 0.0000 0 6 1 25.5836 0.5991 26.8613 0.0000 1 6 1 13.4100 0.3466 -11.3312 0.0000 2 6 1 0.7750 0.8507 -1.0333 0.0000 3 6 1 28.2081 0.6585 29.0616 0.0000 4 6 1 14.3142 0.3714 -15.3951 0.0000 5 6 1 23.2869 0.5545 -22.4238 0.0000 6 6 1 14.5715 0.3813 -12.5690 0.0000 7 6 1 21.6193 0.5248 -20.4496 0.0000 8 6 1 24.4237 0.5842 23.3288 0.0000 9 6 1 4.3269 0.3268 -4.9018 0.0000 10 6 1 24.0488 0.5842 23.9414 0.0000 11 6 1 9.3525 0.3565 9.2512 0.0000 12 6 1 10.9044 0.3763 -10.1897 0.0000 13 6 1 5.4189 0.3515 5.2112 0.0000 14 6 1 3.8499 0.4808 3.7176 0.0000 15 6 1 2.7074 0.6491 -2.3221 0.0000 16 6 1 5.3352 0.4109 -5.8319 0.0000 17 6 1 0.0000 0.0035 0.8805 0.0000 18 6 1 6.8221 0.3813 7.1110 0.0000 19 6 1 2.1578 1.4124 0.9331 0.0000 20 6 1 2.3408 1.2928 0.9432 0.0000 21 6 1 0.8226 3.0667 2.1656 0.0000 22 6 1 2.6777 1.4112 -3.1580 0.0000 1 7 1 2.1212 0.3882 1.5274 0.0000 2 7 1 25.4247 0.5992 -25.7992 0.0000 3 7 1 1.2543 0.9196 0.9401 0.0000 4 7 1 1.7149 0.7061 -1.6826 0.0000 5 7 1 8.4451 0.3022 -8.2259 0.0000 6 7 1 35.5489 0.8269 34.4543 0.0000 7 7 1 10.0463 0.3367 10.8592 0.0000 8 7 1 9.0603 0.3318 8.4700 0.0000 9 7 1 8.9404 0.3467 -8.3899 0.0000 10 7 1 7.9684 0.3766 -9.0349 0.0000 11 7 1 1.5247 1.1989 -1.2378 0.0000 12 7 1 18.4439 0.4852 -17.6708 0.0000 13 7 1 17.2751 0.4753 -17.2362 0.0000 14 7 1 2.4408 1.0408 -3.7564 0.0000 15 7 1 5.8533 0.3664 -5.7876 0.0000 16 7 1 15.2342 0.4654 15.5383 0.0000 17 7 1 12.2871 0.4505 11.8172 0.0000 18 7 1 10.8555 0.4555 -10.4924 0.0000 19 7 1 0.3337 5.3387 -0.0170 0.0000 20 7 1 2.2677 1.5056 -3.8213 0.0000 21 7 1 3.6088 0.6784 -3.3500 0.0000 0 8 1 52.1433 1.1932 -48.3924 0.0000 1 8 1 6.0560 0.3020 -5.9192 0.0000 2 8 1 29.8299 0.6981 28.6966 0.0000 3 8 1 6.3713 0.2971 6.4233 0.0000 4 8 1 10.5709 0.3218 10.8860 0.0000 5 8 1 33.0995 0.7723 33.6896 0.0000 6 8 1 27.1728 0.6486 -27.9974 0.0000 7 8 1 41.4455 0.9605 39.8530 0.0000 8 8 1 12.5700 0.3763 -12.7662 0.0000 9 8 1 8.8494 0.3565 -9.4135 0.0000 10 8 1 14.2656 0.4109 -13.7350 0.0000 11 8 1 10.2292 0.3812 10.2562 0.0000 12 8 1 1.7050 1.2488 -0.5516 0.0000 13 8 1 12.4485 0.4159 -13.0273 0.0000 14 8 1 1.5648 1.3384 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