#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/38/2103840.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_2103840_Fobs loop_ _publ_author_name 'Bowes, Katharine F.' 'Ferguson, George' 'Lough, Alan J.' 'Glidewell, Christopher' _publ_section_title ; Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 100 _journal_page_last 117 _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 99.028 _cell_angle_gamma 90.000 _cell_length_a 11.5665 _cell_length_b 5.4392 _cell_length_c 14.3336 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.7712 _[local]_cod_data_source_file na0143IXsup10.hkl _[local]_cod_data_source_block IX #BEGIN Tags that were not found in dictionaries: _shelx_title ' kfb42 in P2(1)/n' _shelx_refln_list_code 3 _shelx_F_calc_maximum 136.06 #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 14.8769 0.9666 16.4714 0.0000 4 0 0 10.3377 0.4042 -8.3200 0.0000 6 0 0 5.3419 0.3508 -4.6602 0.0000 8 0 0 22.7193 1.1308 22.3462 0.0000 10 0 0 12.8220 0.6101 -12.2998 0.0000 12 0 0 2.7038 1.4798 -1.5242 0.0000 14 0 0 3.0612 1.8927 3.0362 0.0000 1 1 0 31.7413 1.6427 35.4662 0.0000 3 1 0 117.2021 2.7327 112.9874 0.0000 4 1 0 11.6018 0.2585 12.4115 0.0000 5 1 0 7.2193 0.3414 7.2686 0.0000 6 1 0 4.4765 0.2037 -3.6482 0.0000 7 1 0 17.2920 1.0120 -17.7527 0.0000 8 1 0 1.5350 1.0030 0.5859 0.0000 9 1 0 3.0050 0.5506 -3.0533 0.0000 10 1 0 8.6246 0.3207 8.8362 0.0000 11 1 0 5.2039 0.4457 5.7898 0.0000 12 1 0 7.7790 0.6552 7.3070 0.0000 13 1 0 3.3441 0.4638 2.6774 0.0000 0 2 0 23.8139 0.9427 -25.9793 0.0000 1 2 0 18.3070 0.4720 -18.4807 0.0000 2 2 0 33.5502 1.4265 35.5853 0.0000 3 2 0 24.3021 1.0231 -25.2094 0.0000 4 2 0 14.8651 0.4160 -14.9425 0.0000 5 2 0 15.6332 0.4847 15.8081 0.0000 6 2 0 33.5076 0.8414 32.6153 0.0000 7 2 0 23.7811 0.4752 23.3515 0.0000 8 2 0 15.5348 0.4257 -15.5161 0.0000 9 2 0 5.1999 0.4587 4.3747 0.0000 10 2 0 7.5828 0.4855 6.5582 0.0000 11 2 0 8.2921 0.4406 8.5630 0.0000 12 2 0 8.4236 0.5782 8.8393 0.0000 13 2 0 2.4583 2.1369 1.5522 0.0000 14 2 0 0.0000 1.8934 2.5581 0.0000 1 3 0 5.2296 0.6398 -5.1133 0.0000 2 3 0 28.3041 0.9878 28.9809 0.0000 3 3 0 13.4439 0.5778 -14.8095 0.0000 4 3 0 0.0000 1.0463 -0.2404 0.0000 5 3 0 11.3951 0.8690 -11.3992 0.0000 6 3 0 6.6805 0.3021 -6.6769 0.0000 7 3 0 4.8513 0.2983 -1.9677 0.0000 8 3 0 17.9049 0.4564 17.9411 0.0000 9 3 0 27.9732 0.5898 27.0406 0.0000 10 3 0 11.6718 0.6118 12.0596 0.0000 11 3 0 1.3954 1.6035 2.0003 0.0000 12 3 0 2.1091 1.2029 0.3437 0.0000 13 3 0 1.2747 1.8147 -0.4751 0.0000 0 4 0 2.6145 1.0591 2.8661 0.0000 1 4 0 3.5306 0.7866 -4.6797 0.0000 2 4 0 26.7120 0.6741 -27.0052 0.0000 3 4 0 4.7951 0.6198 4.5697 0.0000 4 4 0 3.6104 1.9395 -3.3213 0.0000 5 4 0 13.0212 0.5394 13.5486 0.0000 6 4 0 0.5318 1.5195 2.8926 0.0000 7 4 0 3.5641 0.4262 -1.4953 0.0000 8 4 0 6.4859 0.5476 7.1437 0.0000 9 4 0 1.8969 0.7366 0.9455 0.0000 10 4 0 3.3981 0.4149 -3.8780 0.0000 11 4 0 0.3580 1.5257 1.5712 0.0000 12 4 0 8.4545 0.9514 8.9931 0.0000 1 5 0 11.8804 0.5179 -12.3644 0.0000 2 5 0 4.7195 1.4601 -4.4585 0.0000 3 5 0 6.7295 0.5531 6.5418 0.0000 4 5 0 5.2733 0.9713 -4.5283 0.0000 5 5 0 6.0464 0.4069 -6.0963 0.0000 6 5 0 6.3063 0.4685 6.6967 0.0000 7 5 0 3.1428 0.5616 -1.8950 0.0000 8 5 0 2.2308 0.6907 2.3276 0.0000 9 5 0 2.0829 1.0314 -2.2925 0.0000 10 5 0 2.4224 1.9645 -4.5741 0.0000 0 6 0 8.6502 0.9275 9.8653 0.0000 1 6 0 3.1085 0.9725 -3.0733 0.0000 2 6 0 0.0000 1.5018 -0.1485 0.0000 3 6 0 2.0228 1.3971 -2.4357 0.0000 4 6 0 5.7683 0.6447 -6.3503 0.0000 5 6 0 4.4669 0.7930 -3.9373 0.0000 6 6 0 2.4095 1.4581 -1.1298 0.0000 7 6 0 3.3933 1.2373 -3.6284 0.0000 -13 0 1 13.0416 1.2504 12.2275 0.0000 -11 0 1 5.7438 0.5017 5.8436 0.0000 -9 0 1 4.2694 0.5658 -3.7613 0.0000 -7 0 1 8.8995 0.3023 -9.3625 0.0000 -5 0 1 33.8506 1.4300 34.8532 0.0000 -3 0 1 77.5520 5.0154 75.7915 0.0000 3 0 1 21.7432 0.6124 -21.3914 0.0000 5 0 1 30.9116 0.9614 32.2161 0.0000 7 0 1 9.4246 0.7802 9.6259 0.0000 9 0 1 14.3396 0.3471 -14.1006 0.0000 11 0 1 2.6188 1.3385 3.0052 0.0000 13 0 1 9.8148 1.1175 9.2193 0.0000 -14 1 1 11.0949 1.5185 11.0119 0.0000 -13 1 1 8.6539 0.6582 -9.0622 0.0000 -12 1 1 2.9554 0.4610 -1.9572 0.0000 -11 1 1 13.4573 0.5668 12.9829 0.0000 -10 1 1 5.8824 1.8763 4.7567 0.0000 -9 1 1 2.9992 0.6408 3.3821 0.0000 -8 1 1 17.7213 0.4940 17.8210 0.0000 -7 1 1 5.1487 0.3031 5.3327 0.0000 -6 1 1 2.5672 0.3317 1.8761 0.0000 -5 1 1 7.5217 0.2674 7.4981 0.0000 -4 1 1 4.5696 0.2970 -4.1669 0.0000 -3 1 1 140.2442 3.1054 136.0576 0.0000 -1 1 1 28.0073 1.3740 -30.8564 0.0000 0 1 1 30.2533 0.8113 33.8078 0.0000 2 1 1 18.2782 0.7230 -18.9374 0.0000 3 1 1 71.8516 2.6031 -74.0996 0.0000 4 1 1 6.1695 0.3150 -5.6445 0.0000 5 1 1 42.5178 1.0438 43.9535 0.0000 6 1 1 8.0446 0.2286 -7.6137 0.0000 7 1 1 13.0558 0.2627 -13.0445 0.0000 8 1 1 14.9683 0.3839 14.6133 0.0000 9 1 1 6.5581 0.8115 6.1037 0.0000 10 1 1 8.3021 0.5230 9.1319 0.0000 11 1 1 4.2793 1.9822 1.5255 0.0000 12 1 1 3.6222 0.7136 -3.8166 0.0000 13 1 1 5.3656 0.3151 4.9991 0.0000 14 1 1 0.0000 1.9089 -1.6961 0.0000 -14 2 1 3.0722 1.4639 -2.3774 0.0000 -13 2 1 3.4510 0.7160 2.5211 0.0000 -12 2 1 5.4576 0.5062 -5.9650 0.0000 -11 2 1 16.6310 0.7768 16.4590 0.0000 -10 2 1 6.8670 0.4427 -6.9905 0.0000 -9 2 1 10.5849 0.5825 -10.9396 0.0000 -8 2 1 18.0916 0.7042 17.8801 0.0000 -7 2 1 3.3819 0.3405 3.3096 0.0000 -6 2 1 56.8375 0.9764 56.3946 0.0000 -5 2 1 47.0368 1.0931 47.6055 0.0000 -4 2 1 17.6775 0.3869 18.1206 0.0000 -3 2 1 6.8396 0.2513 -7.1928 0.0000 -2 2 1 3.0222 0.6197 -4.0255 0.0000 -1 2 1 10.6052 0.4657 -10.6613 0.0000 0 2 1 7.9248 0.5521 9.0282 0.0000 1 2 1 19.7848 0.8685 21.0885 0.0000 2 2 1 10.4801 0.5730 11.5393 0.0000 3 2 1 2.8050 0.5157 3.2609 0.0000 4 2 1 9.7839 0.2760 -8.6345 0.0000 5 2 1 17.8905 0.5686 -19.1237 0.0000 6 2 1 24.4785 0.4513 -25.5409 0.0000 7 2 1 6.5705 0.3381 6.7345 0.0000 8 2 1 11.0191 0.3605 11.1462 0.0000 9 2 1 11.3855 0.4240 11.6589 0.0000 10 2 1 9.9901 0.3922 9.4365 0.0000 11 2 1 5.9683 0.7108 6.2371 0.0000 12 2 1 11.6118 0.7092 11.3451 0.0000 13 2 1 7.0156 1.2413 -6.7695 0.0000 -13 3 1 2.7085 1.0072 -2.7938 0.0000 -12 3 1 2.0080 1.2736 -1.8448 0.0000 -11 3 1 6.6362 0.5647 -6.9119 0.0000 -10 3 1 7.2155 0.4861 -7.5637 0.0000 -9 3 1 14.7932 0.5141 14.5979 0.0000 -8 3 1 16.5647 0.5650 17.1154 0.0000 -7 3 1 4.3981 0.5186 4.2129 0.0000 -6 3 1 4.9872 1.2134 -5.5892 0.0000 -5 3 1 21.6204 0.6516 20.8199 0.0000 -4 3 1 18.5944 0.5777 19.0577 0.0000 -3 3 1 5.8353 0.4143 -5.2675 0.0000 -2 3 1 20.3129 1.2487 21.3880 0.0000 -1 3 1 27.7755 1.5319 28.2957 0.0000 0 3 1 23.7555 0.8403 -24.3170 0.0000 1 3 1 15.1430 0.6595 -14.7271 0.0000 2 3 1 12.1968 0.4155 -13.1836 0.0000 3 3 1 11.4668 0.4287 11.2564 0.0000 4 3 1 15.0725 0.5648 15.5486 0.0000 5 3 1 10.7285 0.4258 -10.8882 0.0000 6 3 1 12.6198 0.2940 12.7337 0.0000 7 3 1 21.4983 0.4820 21.1472 0.0000 8 3 1 4.0040 0.2884 -2.2052 0.0000 9 3 1 1.9927 1.2430 2.3786 0.0000 10 3 1 3.7689 0.5396 -2.3725 0.0000 11 3 1 3.2562 0.9704 3.7331 0.0000 12 3 1 1.9121 1.7004 0.3041 0.0000 13 3 1 3.5353 1.0750 2.7823 0.0000 -12 4 1 3.7908 0.8021 3.2155 0.0000 -11 4 1 0.0000 1.6225 -1.7697 0.0000 -10 4 1 1.5043 0.9259 -1.4047 0.0000 -9 4 1 0.4422 0.9761 0.1115 0.0000 -8 4 1 1.9348 0.6517 -1.9164 0.0000 -7 4 1 3.6559 0.4660 -0.0613 0.0000 -6 4 1 5.0031 0.4464 -4.6542 0.0000 -5 4 1 3.6762 0.5499 4.4390 0.0000 -4 4 1 3.5313 0.5850 3.4396 0.0000 -3 4 1 5.6060 0.4378 -6.0823 0.0000 -2 4 1 5.8529 0.5202 4.8359 0.0000 -1 4 1 12.7064 0.4969 12.2204 0.0000 0 4 1 5.8603 0.4824 5.4194 0.0000 1 4 1 11.5325 0.4898 12.0155 0.0000 2 4 1 2.7780 0.9568 -0.7449 0.0000 3 4 1 12.5620 0.4013 -12.2688 0.0000 4 4 1 9.7198 0.5258 8.3135 0.0000 5 4 1 3.8418 0.9728 -1.7984 0.0000 6 4 1 26.2481 0.8588 26.1749 0.0000 7 4 1 9.2737 0.5221 9.0507 0.0000 8 4 1 0.8373 0.9990 0.0827 0.0000 9 4 1 2.2077 0.5031 2.0721 0.0000 10 4 1 3.4468 0.7343 3.1197 0.0000 11 4 1 0.0000 1.7602 -1.5774 0.0000 12 4 1 2.5997 1.8130 -3.1341 0.0000 -10 5 1 3.0223 0.6159 -2.3878 0.0000 -9 5 1 4.5542 0.4872 -4.8017 0.0000 -8 5 1 7.4478 0.4340 -7.4609 0.0000 -7 5 1 2.4959 0.9473 -1.9672 0.0000 -6 5 1 3.3363 0.7799 -3.1569 0.0000 -5 5 1 5.7134 0.8058 -6.0984 0.0000 -4 5 1 3.8962 0.5886 -2.5016 0.0000 -3 5 1 2.0680 1.0568 2.3138 0.0000 -2 5 1 11.9031 0.5705 12.2820 0.0000 -1 5 1 14.5734 0.4978 -14.3978 0.0000 0 5 1 1.1914 1.4272 -0.9079 0.0000 1 5 1 9.0803 0.4365 8.6104 0.0000 2 5 1 3.3355 0.9496 -0.1620 0.0000 3 5 1 20.1648 0.8685 20.4235 0.0000 4 5 1 5.0954 0.7102 4.8438 0.0000 5 5 1 11.2768 0.6116 11.2362 0.0000 6 5 1 6.3519 0.5202 -6.7709 0.0000 7 5 1 3.2743 0.4542 -3.3553 0.0000 8 5 1 0.0000 0.9271 -0.5017 0.0000 9 5 1 5.2148 0.3916 5.3209 0.0000 10 5 1 1.9675 1.6641 3.4352 0.0000 -7 6 1 5.5314 1.0404 -5.8456 0.0000 -6 6 1 0.0000 1.5066 -0.3481 0.0000 -5 6 1 3.3425 1.0630 2.9600 0.0000 -4 6 1 9.9145 0.5311 -9.2878 0.0000 -3 6 1 2.8421 1.1499 1.8450 0.0000 -2 6 1 3.9176 0.7637 -3.5487 0.0000 -1 6 1 7.8035 1.3223 -7.4755 0.0000 0 6 1 7.4318 0.7809 6.9847 0.0000 1 6 1 6.8860 0.7259 5.9307 0.0000 2 6 1 2.1982 1.4443 1.0462 0.0000 3 6 1 2.9284 1.0894 -0.7442 0.0000 4 6 1 3.7311 0.8632 3.6424 0.0000 5 6 1 0.9598 1.3704 -0.5507 0.0000 6 6 1 2.8355 1.3883 3.7308 0.0000 7 6 1 2.0462 1.7625 -2.4144 0.0000 0 7 1 2.0846 1.9325 1.0015 0.0000 1 7 1 2.6913 1.2667 -3.6623 0.0000 -12 0 2 1.6739 1.1870 -1.4314 0.0000 -10 0 2 1.8991 0.6211 0.8186 0.0000 -8 0 2 13.3326 0.3817 13.2826 0.0000 -6 0 2 17.7150 0.3941 -18.7208 0.0000 -4 0 2 55.1299 1.7324 55.8389 0.0000 -2 0 2 35.2881 1.3383 37.5883 0.0000 0 0 2 76.8783 2.5646 77.4348 0.0000 4 0 2 10.6149 0.3334 -9.6345 0.0000 6 0 2 28.9771 0.9140 -30.0346 0.0000 8 0 2 4.9073 0.7208 1.6401 0.0000 10 0 2 22.5357 1.2855 -21.6493 0.0000 12 0 2 2.0016 1.4153 -2.4751 0.0000 14 0 2 4.5905 1.0808 -3.3269 0.0000 -14 1 2 5.6489 1.5586 -6.0704 0.0000 -13 1 2 3.9551 0.4079 4.2945 0.0000 -12 1 2 5.5501 0.3853 5.9888 0.0000 -11 1 2 7.6158 0.3414 -7.6570 0.0000 -10 1 2 8.8853 0.3693 -9.3764 0.0000 -9 1 2 4.9292 0.3603 -5.3055 0.0000 -8 1 2 4.1614 0.3118 3.5258 0.0000 -7 1 2 14.5824 0.3788 15.0461 0.0000 -6 1 2 25.1762 0.7093 24.5936 0.0000 -5 1 2 30.6033 0.6570 31.5895 0.0000 -4 1 2 31.5103 0.7430 31.7452 0.0000 -3 1 2 32.5319 0.8395 32.3776 0.0000 -2 1 2 4.5686 0.2544 -3.3881 0.0000 2 1 2 88.0388 2.4513 90.3432 0.0000 3 1 2 17.7123 0.7385 18.6981 0.0000 4 1 2 8.3602 0.3652 6.9201 0.0000 5 1 2 3.2014 0.3085 -2.4532 0.0000 6 1 2 12.1481 0.4410 -12.6180 0.0000 7 1 2 22.5302 0.6327 -22.0576 0.0000 8 1 2 5.1466 0.3754 -5.2144 0.0000 9 1 2 9.9631 0.5574 -10.6444 0.0000 10 1 2 12.2807 0.4852 11.7592 0.0000 11 1 2 2.6831 0.5576 -2.9645 0.0000 12 1 2 2.2479 1.7991 2.6632 0.0000 13 1 2 8.3739 0.3306 -7.9975 0.0000 14 1 2 6.0596 1.3182 -5.9905 0.0000 -14 2 2 6.2488 0.4663 6.5907 0.0000 -13 2 2 2.3540 0.9989 -1.4918 0.0000 -12 2 2 7.6103 0.4980 -8.1129 0.0000 -11 2 2 2.7862 1.4303 -0.6383 0.0000 -10 2 2 8.9007 0.3165 8.7658 0.0000 -9 2 2 10.9616 0.3294 11.1408 0.0000 -8 2 2 1.2812 1.2352 -0.0053 0.0000 -7 2 2 2.9598 0.3709 -1.2866 0.0000 -6 2 2 36.2146 0.8501 36.0614 0.0000 -5 2 2 15.2595 0.3867 15.0685 0.0000 -4 2 2 9.1026 0.4638 -8.1794 0.0000 -3 2 2 17.9620 0.4548 18.0697 0.0000 -2 2 2 17.7687 0.4530 -16.7753 0.0000 -1 2 2 54.4347 1.2569 55.4318 0.0000 0 2 2 27.3123 0.8093 -29.4106 0.0000 1 2 2 8.9758 0.3666 9.3819 0.0000 2 2 2 25.0632 1.1943 27.1216 0.0000 3 2 2 10.0731 0.6108 -9.3470 0.0000 4 2 2 25.3176 0.5485 -24.9698 0.0000 5 2 2 27.7112 0.6629 28.3933 0.0000 6 2 2 27.5297 0.5498 27.4299 0.0000 7 2 2 12.6881 0.3805 13.2469 0.0000 8 2 2 6.7146 0.4868 -5.5065 0.0000 9 2 2 2.7303 0.7790 2.3200 0.0000 10 2 2 5.2820 0.5305 -5.0795 0.0000 11 2 2 10.2493 0.9891 -10.1425 0.0000 12 2 2 3.4274 0.7840 -2.4067 0.0000 13 2 2 1.9260 1.9916 0.0253 0.0000 -13 3 2 2.2681 1.3608 2.1449 0.0000 -12 3 2 3.1361 0.7296 -2.4638 0.0000 -11 3 2 6.2153 0.5195 7.0825 0.0000 -10 3 2 4.6810 0.4841 4.7799 0.0000 -9 3 2 9.1113 0.4325 8.6068 0.0000 -8 3 2 9.6673 0.5801 8.3207 0.0000 -7 3 2 16.2960 0.3706 16.6318 0.0000 -6 3 2 5.7618 0.4916 5.5780 0.0000 -5 3 2 19.4242 0.4324 -19.5245 0.0000 -4 3 2 3.3203 0.6169 1.1472 0.0000 -3 3 2 19.4649 0.4888 -19.2758 0.0000 -2 3 2 12.4992 0.3488 12.0248 0.0000 -1 3 2 5.0365 0.7945 -3.5640 0.0000 0 3 2 20.4072 0.8304 20.3434 0.0000 1 3 2 11.6325 0.7344 -11.4652 0.0000 2 3 2 14.7762 0.4930 14.9107 0.0000 3 3 2 0.0000 1.2406 -1.3118 0.0000 4 3 2 14.7205 0.5083 15.9085 0.0000 5 3 2 10.7184 0.4479 9.9962 0.0000 6 3 2 6.4952 0.4498 7.0608 0.0000 7 3 2 9.7101 0.2944 8.9807 0.0000 8 3 2 5.4536 0.4396 4.9060 0.0000 9 3 2 19.8733 1.2603 20.0915 0.0000 10 3 2 4.0728 1.2084 -2.9368 0.0000 11 3 2 5.0914 0.7593 -5.7697 0.0000 12 3 2 2.9886 1.3030 -1.0672 0.0000 13 3 2 2.6188 2.0072 -3.2134 0.0000 -12 4 2 5.8493 1.2301 5.5217 0.0000 -11 4 2 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