#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/28/2212847.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_2212847_Fobs loop_ _publ_author_name 'Carton, Anne' 'Mesbah, Adel' 'Perrin, Lo\"ic' 'Fran\,cois, Michel' _publ_section_title ; Poly[nickel(II)-\m~2~-benzene-1,4-dicarboxylato-\m~2~-piperazine] ; _journal_coeditor_code DN2128 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m948 _journal_page_last m949 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.611 _cell_angle_gamma 90.000 _cell_length_a 19.1100 _cell_length_b 6.8140 _cell_length_c 10.3190 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.7007 _[local]_cod_data_source_file dn2128Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sir: ---- NipepTERE' _shelx_refln_list_code 3 _shelx_f_calc_maximum 191.64 #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' '-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 4 0 0 113.3515 0.8920 113.3830 0.0000 6 0 0 26.5802 0.4096 27.6875 0.0000 8 0 0 50.1166 0.6518 51.9953 0.0000 10 0 0 109.0031 1.1559 108.1413 0.0000 12 0 0 43.2105 0.6120 43.7183 0.0000 14 0 0 51.4003 0.7566 51.1946 0.0000 16 0 0 99.4284 1.0169 98.7426 0.0000 18 0 0 91.7748 1.2203 90.7613 0.0000 20 0 0 51.8409 1.0802 51.5554 0.0000 22 0 0 21.6026 1.0801 21.6637 0.0000 24 0 0 6.0190 4.4495 6.4809 0.0000 1 1 0 68.1853 0.3878 82.3433 0.0000 3 1 0 51.2817 0.3640 -51.4540 0.0000 7 1 0 38.2959 0.3656 40.3062 0.0000 9 1 0 82.5392 0.6219 82.3228 0.0000 11 1 0 30.6832 0.3549 30.3152 0.0000 13 1 0 12.8972 0.3618 -12.9105 0.0000 15 1 0 4.6243 1.0091 4.3753 0.0000 17 1 0 41.4217 0.5257 41.6665 0.0000 19 1 0 26.0567 0.5373 25.7975 0.0000 21 1 0 15.3477 0.8108 14.9906 0.0000 23 1 0 1.4510 3.3165 2.3039 0.0000 25 1 0 13.6604 2.0496 11.9017 0.0000 0 2 0 5.4190 0.2870 6.3224 0.0000 2 2 0 63.9972 0.4375 60.3836 0.0000 4 2 0 114.1086 0.8861 -110.6831 0.0000 6 2 0 103.2341 0.8890 -98.1311 0.0000 8 2 0 46.9980 0.4303 -45.9337 0.0000 10 2 0 58.4817 0.5054 -56.9378 0.0000 12 2 0 40.2279 0.4640 -40.4378 0.0000 14 2 0 34.8218 0.4914 -34.7532 0.0000 16 2 0 1.6231 2.0975 -1.7357 0.0000 18 2 0 13.1416 0.5918 13.0735 0.0000 20 2 0 6.6250 1.4087 -6.6413 0.0000 22 2 0 21.5894 0.9366 -21.5756 0.0000 24 2 0 16.6170 1.4977 -18.8905 0.0000 1 3 0 68.5914 0.5216 -69.4515 0.0000 5 3 0 96.7207 0.8524 -95.5128 0.0000 7 3 0 8.2512 0.5656 -10.4646 0.0000 9 3 0 33.1369 0.3755 -34.5899 0.0000 11 3 0 31.3214 0.4966 -31.5077 0.0000 13 3 0 33.1927 0.5624 -33.0896 0.0000 15 3 0 30.5669 0.5089 -28.4934 0.0000 17 3 0 36.0369 0.5611 -35.1859 0.0000 19 3 0 16.0646 0.7746 -16.9096 0.0000 21 3 0 34.6807 0.7625 -34.9741 0.0000 23 3 0 19.6489 1.1875 -19.3012 0.0000 0 4 0 85.3032 0.8753 -83.5567 0.0000 2 4 0 62.7116 0.5209 -61.4263 0.0000 4 4 0 51.8073 0.4804 -54.1534 0.0000 6 4 0 57.5569 0.5405 -56.1108 0.0000 8 4 0 49.4986 0.5342 -49.2003 0.0000 10 4 0 48.1390 0.6463 -47.8785 0.0000 12 4 0 53.2644 0.7593 -54.2397 0.0000 14 4 0 31.3201 0.5960 -30.7841 0.0000 16 4 0 42.4097 0.6602 -41.9478 0.0000 18 4 0 27.2165 0.6858 -27.8875 0.0000 20 4 0 13.2220 1.0588 -13.5125 0.0000 22 4 0 23.9920 1.1022 -23.8801 0.0000 1 5 0 26.6431 0.3503 -27.9541 0.0000 3 5 0 18.7188 0.3324 -19.3001 0.0000 5 5 0 22.4236 0.3468 22.3408 0.0000 7 5 0 11.3034 0.5505 -10.7486 0.0000 9 5 0 8.8596 0.7023 8.5838 0.0000 11 5 0 2.2559 2.0975 0.6788 0.0000 13 5 0 13.6406 0.6842 15.0271 0.0000 15 5 0 3.2694 2.5689 1.8678 0.0000 17 5 0 15.1322 0.9251 -14.8786 0.0000 19 5 0 17.5300 1.0648 -18.5562 0.0000 21 5 0 11.6021 1.8770 -10.5355 0.0000 0 6 0 43.0509 0.7226 43.9758 0.0000 2 6 0 31.0513 0.4508 30.4742 0.0000 4 6 0 66.4717 0.6786 65.7917 0.0000 6 6 0 62.2089 0.6251 61.6003 0.0000 8 6 0 47.7834 0.6185 47.0186 0.0000 10 6 0 38.4563 0.6472 37.7669 0.0000 12 6 0 44.3930 0.7358 44.0420 0.0000 14 6 0 30.9239 0.7042 29.8107 0.0000 16 6 0 29.5984 0.7883 29.3925 0.0000 18 6 0 22.8466 1.0213 22.1539 0.0000 20 6 0 17.7421 2.0165 18.2254 0.0000 1 7 0 10.2673 0.9090 9.7238 0.0000 3 7 0 21.8838 0.6397 21.7517 0.0000 5 7 0 36.3063 0.6855 36.9317 0.0000 7 7 0 43.2325 0.7916 43.3703 0.0000 9 7 0 27.5167 0.7914 26.8336 0.0000 11 7 0 38.7397 1.0038 38.9239 0.0000 13 7 0 26.1101 1.0723 26.1764 0.0000 15 7 0 15.0488 1.7572 14.3322 0.0000 17 7 0 14.6527 1.9108 13.9371 0.0000 0 8 0 0.0000 3.4783 -0.4461 0.0000 2 8 0 7.5207 1.6546 7.6065 0.0000 4 8 0 2.5483 2.9663 0.6577 0.0000 6 8 0 9.3983 1.6551 8.3202 0.0000 8 8 0 5.2806 2.6511 -6.3222 0.0000 10 8 0 0.0000 3.6330 -0.0512 0.0000 12 8 0 0.0000 3.6330 1.8066 0.0000 14 8 0 2.7175 4.0618 2.0523 0.0000 1 9 0 21.4876 1.2306 -21.7722 0.0000 3 9 0 14.7919 1.7877 -13.3808 0.0000 5 9 0 3.8033 3.6330 -3.7176 0.0000 7 9 0 1.6476 4.0618 0.5417 0.0000 9 9 0 0.0000 4.1950 2.5362 0.0000 -25 1 1 21.9264 1.4188 23.1246 0.0000 -23 1 1 12.1334 1.1538 13.2907 0.0000 -21 1 1 19.2863 0.8065 20.2877 0.0000 -19 1 1 48.0250 0.6154 48.3202 0.0000 -17 1 1 26.4966 0.4696 26.8556 0.0000 -15 1 1 61.5662 0.5811 62.1668 0.0000 -13 1 1 40.3550 0.4625 40.6909 0.0000 -11 1 1 65.2214 0.5485 64.9423 0.0000 -9 1 1 105.1610 0.7692 102.6179 0.0000 -7 1 1 67.4099 0.5538 68.4151 0.0000 -5 1 1 59.8722 0.4936 61.7899 0.0000 -3 1 1 147.5309 0.8646 151.4238 0.0000 -1 1 1 17.5499 0.1773 21.2378 0.0000 1 1 1 188.6703 1.1872 191.6023 0.0000 5 1 1 80.1726 0.6403 79.5109 0.0000 7 1 1 139.1099 0.9616 133.4188 0.0000 9 1 1 76.5221 0.5895 77.1562 0.0000 11 1 1 93.8375 0.7625 92.5296 0.0000 13 1 1 34.1761 0.4096 35.1557 0.0000 15 1 1 41.8624 0.5574 41.5706 0.0000 17 1 1 30.1399 0.5161 29.9478 0.0000 19 1 1 38.9765 0.7184 39.0637 0.0000 21 1 1 21.3964 0.7270 22.2065 0.0000 23 1 1 30.4886 1.0204 30.3916 0.0000 -24 2 1 27.3195 1.0249 27.0090 0.0000 -22 2 1 3.7216 2.7748 4.1573 0.0000 -20 2 1 31.1650 0.6488 30.3649 0.0000 -18 2 1 17.1708 0.5435 17.2359 0.0000 -16 2 1 40.2010 0.5417 39.5478 0.0000 -14 2 1 55.0750 0.5931 54.5383 0.0000 -12 2 1 63.5333 0.6366 63.0724 0.0000 -10 2 1 110.4333 0.8874 109.8063 0.0000 -8 2 1 93.9687 0.8277 94.2082 0.0000 -6 2 1 0.0517 1.0488 0.0409 0.0000 -4 2 1 9.2812 0.1676 10.4564 0.0000 -2 2 1 5.6101 0.2773 6.7552 0.0000 0 2 1 59.8854 0.4156 59.6116 0.0000 2 2 1 162.2790 0.9777 159.8457 0.0000 4 2 1 36.5065 0.3409 37.0948 0.0000 6 2 1 126.0166 1.0492 123.0748 0.0000 8 2 1 68.4958 0.6132 69.7054 0.0000 10 2 1 48.2994 0.4831 49.1094 0.0000 12 2 1 20.2431 0.3842 19.9437 0.0000 14 2 1 11.2853 0.5513 12.6060 0.0000 16 2 1 21.3135 0.5109 20.3641 0.0000 18 2 1 44.4551 0.6648 44.0676 0.0000 20 2 1 28.2023 0.7170 28.7428 0.0000 22 2 1 18.0600 1.1197 18.0650 0.0000 24 2 1 20.4154 1.6000 20.2908 0.0000 -23 3 1 4.4725 3.3165 -6.5020 0.0000 -21 3 1 5.0447 1.8500 5.5261 0.0000 -19 3 1 8.2905 1.3134 7.1242 0.0000 -17 3 1 20.9289 0.5946 21.1895 0.0000 -15 3 1 14.3049 0.6524 15.0880 0.0000 -13 3 1 10.7745 0.7218 11.2677 0.0000 -11 3 1 32.7661 0.5222 32.7799 0.0000 -9 3 1 42.0598 0.4808 40.9338 0.0000 -7 3 1 32.0184 0.3886 32.1645 0.0000 -5 3 1 10.4158 0.2987 -9.2463 0.0000 -3 3 1 14.6428 0.2125 -13.7821 0.0000 -1 3 1 22.7518 0.2051 23.3726 0.0000 1 3 1 7.0319 0.2212 6.9871 0.0000 3 3 1 22.8977 0.2717 23.6999 0.0000 5 3 1 8.1831 0.3802 -6.3167 0.0000 7 3 1 40.7161 0.4966 41.3679 0.0000 9 3 1 57.9251 0.6445 56.4279 0.0000 11 3 1 19.3204 0.4831 18.7314 0.0000 13 3 1 11.4948 0.5413 12.7189 0.0000 15 3 1 19.5063 0.5582 -20.1017 0.0000 17 3 1 0.0000 2.5689 2.4034 0.0000 19 3 1 8.2717 1.3163 8.5661 0.0000 21 3 1 3.2747 3.1463 4.7783 0.0000 23 3 1 14.6437 1.9120 15.1833 0.0000 -22 4 1 9.4915 1.6388 -11.0704 0.0000 -20 4 1 37.7793 0.6999 -36.9278 0.0000 -18 4 1 20.2352 0.6918 -20.8563 0.0000 -16 4 1 22.9497 0.7456 -22.3416 0.0000 -14 4 1 18.8750 0.5769 -18.4754 0.0000 -12 4 1 2.0248 2.0975 -2.4901 0.0000 -10 4 1 10.5083 0.7401 -10.5502 0.0000 -8 4 1 23.7722 0.4580 -23.3953 0.0000 -6 4 1 32.2729 0.3856 -33.5205 0.0000 -4 4 1 86.5980 0.6826 -86.1574 0.0000 -2 4 1 59.2082 0.4992 -58.1174 0.0000 0 4 1 28.5000 0.3275 -28.1839 0.0000 2 4 1 36.0951 0.3878 -36.3962 0.0000 4 4 1 26.8300 0.3479 23.7496 0.0000 6 4 1 36.1818 0.3869 -35.5012 0.0000 8 4 1 4.2000 1.1111 4.0189 0.0000 10 4 1 27.9294 0.5569 -26.7038 0.0000 12 4 1 29.7287 0.5756 -28.0406 0.0000 14 4 1 37.4915 0.6223 -38.4313 0.0000 16 4 1 25.6054 0.7290 -24.9897 0.0000 18 4 1 9.2291 1.3483 -10.9139 0.0000 20 4 1 3.9424 2.9663 -3.2335 0.0000 22 4 1 0.0000 3.9241 -1.5539 0.0000 -21 5 1 33.8690 1.0104 -33.5315 0.0000 -19 5 1 39.6254 0.8244 -39.2003 0.0000 -17 5 1 31.6830 0.7855 -31.2837 0.0000 -15 5 1 40.5972 0.7663 -40.0077 0.0000 -13 5 1 26.3529 0.7083 -24.2501 0.0000 -11 5 1 47.0686 0.6940 -45.6677 0.0000 -9 5 1 51.1726 0.6079 -50.0443 0.0000 -7 5 1 54.4042 0.5718 -54.8099 0.0000 -5 5 1 57.3996 0.5691 -57.9140 0.0000 -3 5 1 96.9816 0.7699 -94.9840 0.0000 -1 5 1 69.9825 0.6001 -68.7612 0.0000 1 5 1 73.6265 0.6127 -72.5499 0.0000 3 5 1 50.6760 0.4911 -50.1580 0.0000 5 5 1 39.4951 0.4332 -39.2387 0.0000 7 5 1 67.1069 0.6490 -66.9715 0.0000 9 5 1 45.6236 0.5796 -45.4513 0.0000 11 5 1 37.9881 0.6142 -37.1454 0.0000 13 5 1 51.3636 0.7268 -52.5144 0.0000 15 5 1 44.3216 0.6668 -42.9813 0.0000 17 5 1 42.6849 0.7653 -42.6629 0.0000 19 5 1 34.3694 0.8599 -33.4164 0.0000 21 5 1 7.5067 2.9010 -7.4123 0.0000 -20 6 1 17.4246 1.7854 -16.1697 0.0000 -18 6 1 16.0888 1.1602 -16.3852 0.0000 -16 6 1 12.7921 1.0944 -13.8364 0.0000 -14 6 1 7.7393 1.4069 -8.0381 0.0000 -12 6 1 18.2292 0.6826 -18.4872 0.0000 -10 6 1 36.3490 0.5563 -36.7803 0.0000 -8 6 1 23.9740 0.4542 -24.4086 0.0000 -6 6 1 9.2902 0.6697 -9.7877 0.0000 -4 6 1 12.8689 0.4835 -12.6813 0.0000 -2 6 1 39.9022 0.4678 -39.1266 0.0000 0 6 1 35.1847 0.4863 -35.2809 0.0000 2 6 1 20.8080 0.4485 -21.5915 0.0000 4 6 1 14.5935 0.5329 -15.3291 0.0000 6 6 1 14.9982 0.5186 -14.6849 0.0000 8 6 1 44.4015 0.5956 -43.9933 0.0000 10 6 1 3.7783 2.0584 -3.7711 0.0000 12 6 1 11.3089 1.1004 -12.0770 0.0000 14 6 1 15.5195 0.9021 -14.2919 0.0000 16 6 1 19.8348 1.1763 -19.4129 0.0000 18 6 1 28.7717 1.0813 -29.0524 0.0000 -17 7 1 0.0000 4.0618 -0.4585 0.0000 -15 7 1 23.7373 1.3761 22.6691 0.0000 -13 7 1 20.7219 0.9008 19.9582 0.0000 -11 7 1 16.2372 0.8622 16.7403 0.0000 -9 7 1 2.8219 2.5689 3.1652 0.0000 -7 7 1 26.4021 0.7070 25.6073 0.0000 -5 7 1 21.9748 0.5663 22.4513 0.0000 -3 7 1 20.3857 0.6104 20.9242 0.0000 -1 7 1 3.1152 2.3451 -3.3554 0.0000 1 7 1 24.1906 0.5787 24.7208 0.0000 3 7 1 38.0146 0.6138 37.0193 0.0000 5 7 1 31.0957 0.6503 30.2465 0.0000 7 7 1 7.7550 1.2035 7.5541 0.0000 9 7 1 0.0000 2.7748 -1.0284 0.0000 11 7 1 15.4909 1.2050 16.2960 0.0000 13 7 1 20.4545 1.1407 21.0553 0.0000 15 7 1 17.1932 1.1761 16.4114 0.0000 17 7 1 0.0000 4.9191 3.8698 0.0000 -14 8 1 26.6950 1.3402 25.1678 0.0000 -12 8 1 11.2424 2.2138 12.1884 0.0000 -10 8 1 6.6299 2.8154 5.5520 0.0000 -8 8 1 15.6158 1.0957 16.0087 0.0000 -6 8 1 41.5548 0.8235 40.3419 0.0000 -4 8 1 44.8262 0.8328 44.6835 0.0000 -2 8 1 29.9772 0.7264 29.6651 0.0000 0 8 1 11.2552 1.1056 10.6061 0.0000 2 8 1 31.4073 0.9410 31.3550 0.0000 4 8 1 26.6407 0.9926 24.4528 0.0000 6 8 1 13.8489 1.2355 13.9779 0.0000 8 8 1 14.9161 1.3557 14.4916 0.0000 10 8 1 12.8088 1.7001 12.7048 0.0000 12 8 1 35.1660 1.3712 34.5563 0.0000 -9 9 1 15.4293 1.8147 13.4020 0.0000 -7 9 1 14.7831 1.7888 14.9213 0.0000 -5 9 1 31.1058 1.4002 30.7407 0.0000 -3 9 1 21.1039 1.1056 21.6491 0.0000 -1 9 1 10.3681 1.6503 11.2357 0.0000 1 9 1 18.6134 1.5042 18.0872 0.0000 3 9 1 28.9424 1.2899 28.0431 0.0000 5 9 1 15.0474 1.8607 15.2119 0.0000 7 9 1 10.9020 2.4256 11.7899 0.0000 -26 0 2 9.6524 4.6734 -11.8957 0.0000 -24 0 2 20.8255 1.1951 -20.3591 0.0000 -22 0 2 32.6539 1.0956 -33.5535 0.0000 -20 0 2 34.0382 0.9597 -34.5260 0.0000 -18 0 2 71.9612 0.9727 -71.7730 0.0000 -16 0 2 24.7247 0.6291 24.1944 0.0000 -14 0 2 20.2284 0.5383 -19.8024 0.0000 -12 0 2 44.4798 0.6295 -45.5629 0.0000 -10 0 2 103.1473 1.0858 -103.2843 0.0000 -8 0 2 129.7581 1.3067 -126.9502 0.0000 -6 0 2 29.4138 0.3173 -27.4032 0.0000 -4 0 2 43.3357 0.4307 -48.7465 0.0000 -2 0 2 143.4446 0.9759 -143.2641 0.0000 0 0 2 21.2178 0.2199 -23.5800 0.0000 2 0 2 13.3819 0.2325 -13.3546 0.0000 4 0 2 32.6615 0.4762 -34.8966 0.0000 6 0 2 88.4915 0.8965 -88.4974 0.0000 8 0 2 165.6892 1.6617 -162.2627 0.0000 10 0 2 53.6695 0.7536 -54.4212 0.0000 12 0 2 40.0468 0.7380 -39.2879 0.0000 14 0 2 22.4040 0.6943 -22.2621 0.0000 16 0 2 56.2288 0.9406 -55.3728 0.0000 18 0 2 27.0131 0.8637 -25.5797 0.0000 20 0 2 31.7736 1.1260 -31.9475 0.0000 22 0 2 19.1198 1.9525 -18.7493 0.0000 24 0 2 28.9824 2.7372 -29.4508 0.0000 -25 1 2 11.5869 1.7452 -12.9167 0.0000 -23 1 2 23.0951 0.8756 -23.4834 0.0000 -21 1 2 27.5617 0.7337 -27.7458 0.0000 -19 1 2 50.7698 0.6128 -50.4357 0.0000 -17 1 2 20.5844 0.4534 -20.4316 0.0000 -15 1 2 15.2975 0.4067 14.9934 0.0000 -13 1 2 21.4547 0.3625 -22.7709 0.0000 -11 1 2 48.6063 0.4480 -50.3936 0.0000 -9 1 2 90.5728 0.6526 -88.7853 0.0000 -7 1 2 55.9286 0.4450 -54.3306 0.0000 -5 1 2 66.7443 0.4428 -68.5301 0.0000 -3 1 2 163.2896 0.9335 -165.6639 0.0000 -1 1 2 182.4978 1.2018 -184.7776 0.0000 1 1 2 4.7273 0.3290 -4.8908 0.0000 3 1 2 43.5529 0.3572 40.8217 0.0000 5 1 2 50.1602 0.3721 45.9597 0.0000 7 1 2 47.8430 0.3901 -48.1336 0.0000 9 1 2 67.0530 0.5336 -66.8530 0.0000 11 1 2 42.0415 0.4810 -42.5210 0.0000 13 1 2 50.0478 0.4973 -50.0887 0.0000 15 1 2 59.2051 0.6831 -59.7054 0.0000 17 1 2 36.6202 0.6371 -36.3725 0.0000 19 1 2 5.2949 2.0564 -4.8328 0.0000 21 1 2 8.3789 1.8564 9.0013 0.0000 23 1 2 3.0288 3.6330 6.2308 0.0000 -26 2 2 4.5267 4.5714 2.9857 0.0000 -24 2 2 16.1337 1.5426 15.9882 0.0000 -22 2 2 9.0739 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