#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:05:32 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180822 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/53/2015399.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_2015399_Fobs loop_ _publ_author_name 'Dra\P)-S-methyl-1-(4-oxidopent-3-en-4-ylidene-\kO)thiosemicarbazido-\k^2^N^1^,N^4^]nickel(II) ; _journal_coeditor_code AV3009 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m319 _journal_page_last m322 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.810 _cell_angle_beta 73.560 _cell_angle_gamma 68.260 _cell_length_a 11.9740 _cell_length_b 12.5310 _cell_length_c 20.8270 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.8115 _cod_data_source_file av3009Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k7pat97 in P -1' _shelx_refln_list_code 3 _shelx_f_calc_maximum 244.29 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 1 0 0 125.6687 0.3696 -121.4296 0.0000 2 0 0 51.7442 0.5477 -49.6447 0.0000 3 0 0 80.9144 0.6702 -80.8658 0.0000 4 0 0 48.1253 0.8157 46.8133 0.0000 5 0 0 51.5701 0.9302 -50.3896 0.0000 6 0 0 7.7412 1.3552 8.3239 0.0000 7 0 0 33.2869 1.3242 32.2163 0.0000 8 0 0 37.1314 1.4787 -38.6072 0.0000 9 0 0 8.7545 1.7395 -10.0300 0.0000 10 0 0 12.4103 1.4793 13.0787 0.0000 11 0 0 17.5346 1.2545 18.8231 0.0000 12 0 0 12.5112 1.5756 -10.5246 0.0000 13 0 0 7.7033 5.4910 6.6210 0.0000 -12 1 0 7.0311 5.0601 0.1454 0.0000 -11 1 0 0.0000 5.3586 7.3596 0.0000 -10 1 0 37.0645 1.7119 -36.1620 0.0000 -9 1 0 10.3131 1.6243 -11.2238 0.0000 -8 1 0 0.0000 4.8549 10.0208 0.0000 -7 1 0 62.3453 1.1887 62.4378 0.0000 -6 1 0 7.9591 1.3500 5.6184 0.0000 -5 1 0 25.4031 1.2056 23.3463 0.0000 -4 1 0 77.0045 0.8273 -74.3823 0.0000 -3 1 0 48.9873 0.7685 49.0913 0.0000 -2 1 0 188.5065 0.5879 182.9941 0.0000 -1 1 0 125.8406 0.4679 121.3122 0.0000 0 1 0 51.5285 0.2624 -52.6778 0.0000 1 1 0 106.1553 0.3825 -100.5323 0.0000 2 1 0 40.4016 0.5507 -39.4263 0.0000 3 1 0 99.5360 0.6307 -96.9340 0.0000 4 1 0 4.3597 1.8047 -3.6854 0.0000 5 1 0 9.3036 0.9275 -9.3448 0.0000 6 1 0 56.8591 1.0058 56.4906 0.0000 7 1 0 71.3720 1.0739 -71.3449 0.0000 8 1 0 50.6197 1.2468 49.8927 0.0000 9 1 0 18.2962 0.9710 18.1401 0.0000 10 1 0 21.8668 0.9286 21.1428 0.0000 11 1 0 22.6609 1.4934 -22.3675 0.0000 12 1 0 5.1202 3.4864 -0.9309 0.0000 13 1 0 21.0025 1.2528 -18.7574 0.0000 -12 2 0 3.6581 5.7099 -4.3330 0.0000 -11 2 0 18.4586 1.2008 -17.9490 0.0000 -10 2 0 11.2814 1.6123 -9.8741 0.0000 -9 2 0 25.9097 1.5641 24.2831 0.0000 -8 2 0 50.9401 1.3386 52.0394 0.0000 -7 2 0 6.4080 2.1124 -7.1815 0.0000 -6 2 0 11.7909 1.0763 -11.5512 0.0000 -5 2 0 23.7462 1.2790 23.3918 0.0000 -4 2 0 108.6324 0.8769 -103.1002 0.0000 -3 2 0 54.9880 0.8185 53.1711 0.0000 -2 2 0 9.2242 0.7979 -9.5350 0.0000 -1 2 0 78.8711 0.5889 -76.9642 0.0000 0 2 0 199.9457 0.3536 -203.4668 0.0000 1 2 0 103.9212 0.4901 101.0174 0.0000 2 2 0 123.4912 0.5440 -119.1616 0.0000 3 2 0 24.7583 0.8577 23.0973 0.0000 4 2 0 15.0771 0.8473 15.3442 0.0000 5 2 0 3.9850 1.9319 -3.8837 0.0000 6 2 0 33.5005 1.0405 -33.1760 0.0000 7 2 0 26.0428 1.3059 26.2352 0.0000 8 2 0 46.7117 1.2406 46.2324 0.0000 9 2 0 8.5710 1.7767 -8.7045 0.0000 10 2 0 30.2328 1.6566 -29.6488 0.0000 11 2 0 30.4978 1.5812 -29.2697 0.0000 12 2 0 6.7230 5.0423 7.1910 0.0000 13 2 0 5.8337 5.4472 -1.4514 0.0000 -11 3 0 11.9476 1.7561 -12.9511 0.0000 -10 3 0 20.6247 1.3988 21.2543 0.0000 -9 3 0 0.0000 4.9040 -1.7377 0.0000 -8 3 0 5.1855 3.0346 -5.1475 0.0000 -7 3 0 14.8545 1.0878 -14.8817 0.0000 -6 3 0 20.9468 1.1551 -19.0374 0.0000 -5 3 0 17.2773 0.9842 -18.1635 0.0000 -4 3 0 27.7671 1.1426 26.9344 0.0000 -3 3 0 4.2858 3.5863 1.9198 0.0000 -2 3 0 85.6301 0.7815 -86.0942 0.0000 -1 3 0 109.7455 0.6900 -109.0413 0.0000 0 3 0 35.6603 0.5057 -35.2689 0.0000 1 3 0 164.4806 0.5931 162.1206 0.0000 2 3 0 23.7683 0.8222 -23.3315 0.0000 3 3 0 8.6584 0.8599 -8.8193 0.0000 4 3 0 104.3964 0.7601 -101.5148 0.0000 5 3 0 7.7347 1.0500 7.8904 0.0000 6 3 0 3.9319 3.8518 -3.4070 0.0000 7 3 0 62.2877 1.0730 62.4832 0.0000 8 3 0 64.4458 1.1592 -66.0135 0.0000 9 3 0 21.9008 1.2362 20.8439 0.0000 10 3 0 37.2620 1.5121 -38.0150 0.0000 11 3 0 1.7724 4.8426 6.5783 0.0000 12 3 0 6.6457 5.2172 -5.5275 0.0000 13 3 0 25.7420 1.3113 25.0261 0.0000 -11 4 0 0.0000 5.6942 3.1819 0.0000 -10 4 0 2.8133 5.2057 4.4313 0.0000 -9 4 0 22.0290 1.4248 -21.6926 0.0000 -8 4 0 11.5020 1.5226 -12.3908 0.0000 -7 4 0 12.4263 1.2595 13.0567 0.0000 -6 4 0 4.2292 4.6984 7.6609 0.0000 -5 4 0 5.4221 2.2313 3.7965 0.0000 -4 4 0 8.3192 1.2915 7.9603 0.0000 -3 4 0 108.0681 0.9277 -106.9720 0.0000 -2 4 0 21.4965 1.1767 21.7245 0.0000 -1 4 0 20.0858 1.1330 22.8226 0.0000 0 4 0 94.9563 0.5223 94.0368 0.0000 1 4 0 24.7020 0.9521 24.0156 0.0000 2 4 0 20.9918 1.0116 -20.6003 0.0000 3 4 0 121.5863 0.7383 -117.1445 0.0000 4 4 0 4.2355 3.3357 -2.9423 0.0000 5 4 0 34.5668 0.9790 31.0657 0.0000 6 4 0 56.2843 0.9860 55.2593 0.0000 7 4 0 9.7189 1.2535 -8.8224 0.0000 8 4 0 20.6718 1.2851 -20.7559 0.0000 9 4 0 5.2663 2.7471 -6.1369 0.0000 10 4 0 18.0359 1.2759 -17.0088 0.0000 11 4 0 29.6329 1.5132 27.2259 0.0000 12 4 0 3.2539 5.2000 -5.0759 0.0000 13 4 0 0.0000 3.7733 2.0424 0.0000 14 4 0 16.5840 1.4743 -17.0468 0.0000 -10 5 0 26.9639 1.6190 -25.3423 0.0000 -9 5 0 0.0000 5.0006 0.7811 0.0000 -8 5 0 9.6340 1.8266 9.8310 0.0000 -7 5 0 15.8765 1.1670 15.9495 0.0000 -6 5 0 19.6206 1.1599 18.0101 0.0000 -5 5 0 19.4586 1.1956 -18.0286 0.0000 -4 5 0 36.6189 1.3030 -36.8890 0.0000 -3 5 0 0.0000 3.9891 -2.3028 0.0000 -2 5 0 62.3177 0.9653 62.7631 0.0000 -1 5 0 61.4760 0.9055 60.1775 0.0000 0 5 0 52.4421 0.6136 -52.4495 0.0000 1 5 0 23.7734 1.0605 -24.5617 0.0000 2 5 0 15.5518 0.9411 13.5124 0.0000 3 5 0 23.9270 1.0890 -24.1740 0.0000 4 5 0 88.5669 0.8568 86.5145 0.0000 5 5 0 23.7014 1.1815 -22.7941 0.0000 6 5 0 26.3308 1.2916 24.9833 0.0000 7 5 0 27.2116 1.2809 -26.5191 0.0000 8 5 0 45.9775 1.2605 46.7341 0.0000 9 5 0 22.8997 1.2413 -23.3182 0.0000 10 5 0 46.4643 1.4821 44.1713 0.0000 11 5 0 25.9766 1.4754 -24.9686 0.0000 12 5 0 21.3215 1.1507 -23.4552 0.0000 13 5 0 12.0088 1.6697 -9.3096 0.0000 14 5 0 15.5668 1.5272 15.5242 0.0000 -9 6 0 21.1634 1.2672 21.5669 0.0000 -8 6 0 0.0000 5.0304 0.3637 0.0000 -7 6 0 18.7785 1.0948 18.5315 0.0000 -6 6 0 10.1669 1.6060 -10.1998 0.0000 -5 6 0 23.2260 1.1765 -22.3996 0.0000 -4 6 0 9.5213 1.4928 9.7723 0.0000 -3 6 0 30.8088 1.3291 32.9044 0.0000 -2 6 0 3.8284 4.1436 5.4900 0.0000 -1 6 0 3.6535 2.6115 -3.0758 0.0000 0 6 0 13.8887 0.5212 -13.8298 0.0000 1 6 0 6.8743 1.2184 7.5530 0.0000 2 6 0 5.6505 1.4224 6.7446 0.0000 3 6 0 61.0878 0.9404 58.5008 0.0000 4 6 0 33.0668 1.0388 -32.1150 0.0000 5 6 0 29.7336 1.2292 -31.6366 0.0000 6 6 0 5.5881 4.1652 5.4716 0.0000 7 6 0 36.7977 1.2599 34.6554 0.0000 8 6 0 23.9497 1.3812 23.2666 0.0000 9 6 0 3.2132 4.8856 -9.3925 0.0000 10 6 0 9.4150 1.9320 -12.0162 0.0000 11 6 0 37.0315 1.6449 -38.1549 0.0000 12 6 0 21.9085 1.2087 23.3239 0.0000 13 6 0 0.0000 5.2000 0.4896 0.0000 14 6 0 23.9614 1.5147 22.3489 0.0000 -9 7 0 0.0000 5.8240 -2.4905 0.0000 -8 7 0 0.0000 5.2115 0.8871 0.0000 -7 7 0 0.0000 4.9040 2.5317 0.0000 -6 7 0 17.1181 1.1763 -15.8687 0.0000 -5 7 0 16.2524 1.1608 16.7044 0.0000 -4 7 0 6.5396 5.0719 12.7683 0.0000 -3 7 0 0.0000 4.5889 -2.7154 0.0000 -2 7 0 32.9865 1.3029 -33.6463 0.0000 -1 7 0 18.2251 1.0259 18.5802 0.0000 0 7 0 2.9384 2.5748 2.9515 0.0000 1 7 0 56.7413 1.0258 58.9813 0.0000 2 7 0 3.3082 2.6000 -2.7654 0.0000 3 7 0 24.7044 1.2602 -24.6369 0.0000 4 7 0 95.4014 0.9923 -95.8256 0.0000 5 7 0 11.6738 1.0364 11.6110 0.0000 6 7 0 26.1987 1.3240 25.6849 0.0000 7 7 0 11.1252 1.2700 11.5458 0.0000 8 7 0 0.0000 4.4229 2.3401 0.0000 9 7 0 0.0877 4.6920 -0.0215 0.0000 10 7 0 9.8129 1.7588 -9.4512 0.0000 11 7 0 17.8024 1.2071 18.7604 0.0000 12 7 0 6.9254 2.8219 8.6424 0.0000 13 7 0 7.3044 5.2115 6.9826 0.0000 14 7 0 2.0667 5.6573 -1.2716 0.0000 -8 8 0 8.8837 2.5046 8.0349 0.0000 -7 8 0 20.4526 1.2037 -20.5976 0.0000 -6 8 0 36.1674 1.7731 36.4059 0.0000 -5 8 0 0.0000 5.2572 2.7455 0.0000 -4 8 0 28.0070 1.4953 -29.2250 0.0000 -3 8 0 32.3864 1.5491 -32.0269 0.0000 -2 8 0 35.0053 1.4139 34.5018 0.0000 -1 8 0 13.7047 1.0433 13.3788 0.0000 0 8 0 9.0704 0.9695 8.0124 0.0000 1 8 0 6.0369 4.1762 -4.3999 0.0000 2 8 0 13.5753 1.0034 -15.3718 0.0000 3 8 0 42.0803 1.1781 -43.0278 0.0000 4 8 0 15.4278 0.9651 13.7067 0.0000 5 8 0 29.1525 1.3930 29.6662 0.0000 6 8 0 5.9077 4.1100 -3.5825 0.0000 7 8 0 24.7640 1.3495 23.5857 0.0000 8 8 0 5.4358 2.5992 6.8588 0.0000 9 8 0 3.6897 4.8426 -5.4822 0.0000 10 8 0 7.2883 2.3216 -6.8122 0.0000 11 8 0 11.2710 1.7564 12.7086 0.0000 12 8 0 3.9144 5.1827 -1.1292 0.0000 13 8 0 6.4619 5.4855 -8.8157 0.0000 -7 9 0 16.1013 1.4870 14.9638 0.0000 -6 9 0 3.4388 5.1769 -1.5427 0.0000 -5 9 0 27.6284 1.5341 -26.0135 0.0000 -4 9 0 5.2073 3.1032 3.7535 0.0000 -3 9 0 1.5541 4.8917 -0.7207 0.0000 -2 9 0 1.5438 4.9161 4.5061 0.0000 -1 9 0 4.5846 4.7427 -5.1714 0.0000 0 9 0 27.8628 1.0300 28.7351 0.0000 1 9 0 38.9670 1.3374 -39.6582 0.0000 2 9 0 2.2104 4.4094 -1.5560 0.0000 3 9 0 5.5353 2.2162 -0.5892 0.0000 4 9 0 42.9316 1.3124 43.7362 0.0000 5 9 0 8.2764 1.6253 -8.7522 0.0000 6 9 0 2.1055 4.5758 0.1213 0.0000 7 9 0 7.7626 1.8964 -8.4115 0.0000 8 9 0 11.6130 1.3550 -12.2376 0.0000 9 9 0 20.2424 1.0532 19.5039 0.0000 10 9 0 6.9939 5.6149 -13.6239 0.0000 11 9 0 20.2303 1.0831 -20.5431 0.0000 12 9 0 12.8244 1.6426 -13.7426 0.0000 13 9 0 0.0000 5.1711 -0.8099 0.0000 -6 10 0 14.8791 1.6830 -15.9799 0.0000 -5 10 0 11.1296 1.9080 13.1971 0.0000 -4 10 0 0.0000 5.0660 -4.5224 0.0000 -3 10 0 0.0000 4.7364 -0.2187 0.0000 -2 10 0 9.6895 1.8249 -8.7749 0.0000 -1 10 0 13.0811 1.3258 12.3292 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0.0000 8 11 0 6.1891 4.8795 5.7013 0.0000 9 11 0 15.3119 1.2045 -13.2454 0.0000 10 11 0 7.0532 2.6269 7.4479 0.0000 11 11 0 0.0000 5.2458 -0.2202 0.0000 12 11 0 13.9990 1.5532 14.6977 0.0000 13 11 0 4.7709 5.7099 8.3959 0.0000 -3 12 0 0.0000 5.5073 -3.3322 0.0000 -2 12 0 0.0000 5.1188 -1.8583 0.0000 -1 12 0 13.2635 1.6074 14.1770 0.0000 0 12 0 9.2558 1.5182 10.4785 0.0000 1 12 0 0.0000 5.0660 -4.5530 0.0000 2 12 0 26.4606 1.3109 -25.3729 0.0000 3 12 0 5.6765 2.8913 5.8408 0.0000 4 12 0 14.1306 1.3172 -13.5881 0.0000 5 12 0 25.2127 1.5033 25.2803 0.0000 6 12 0 7.7999 2.0825 4.8693 0.0000 7 12 0 11.9571 1.5566 12.3432 0.0000 8 12 0 4.4816 5.1596 -3.6087 0.0000 9 12 0 18.7380 1.1829 17.4956 0.0000 10 12 0 0.0000 5.3138 5.4427 0.0000 11 12 0 0.0000 5.5828 1.2023 0.0000 12 12 0 9.3648 2.1953 -5.5649 0.0000 -2 13 0 15.0247 1.5260 12.6506 0.0000 -1 13 0 0.0000 5.7099 -5.7489 0.0000 0 13 0 10.8370 1.4042 11.3242 0.0000 1 13 0 25.2260 1.4052 -24.2939 0.0000 2 13 0 19.7404 1.1786 20.5383 0.0000 3 13 0 7.0968 2.4438 -6.2323 0.0000 4 13 0 18.4558 1.1689 17.4933 0.0000 5 13 0 6.7399 2.7867 7.9764 0.0000 6 13 0 0.0000 4.9344 -0.9093 0.0000 7 13 0 11.4120 1.7644 12.3408 0.0000 8 13 0 1.3279 3.6851 4.1318 0.0000 9 13 0 7.6870 5.4362 9.9235 0.0000 10 13 0 8.1781 6.0111 -13.0642 0.0000 11 13 0 0.0000 5.4417 -3.8155 0.0000 0 14 0 10.6106 2.0252 9.6782 0.0000 1 14 0 7.5193 2.8016 6.7183 0.0000 2 14 0 0.0000 5.2401 2.5586 0.0000 3 14 0 3.5480 3.6196 -1.9834 0.0000 4 14 0 4.0040 5.3363 7.0425 0.0000 5 14 0 21.1277 1.1773 -21.4891 0.0000 6 14 0 12.6862 1.6205 10.8800 0.0000 7 14 0 7.1801 2.7101 3.6113 0.0000 8 14 0 11.1778 1.8392 9.0530 0.0000 9 14 0 23.3482 1.2682 -23.4357 0.0000 10 14 0 0.0000 5.6467 5.8159 0.0000 3 15 0 0.0000 5.4362 -1.0060 0.0000 4 15 0 13.4850 1.8006 -13.8591 0.0000 5 15 0 0.0000 5.8650 8.3399 0.0000 6 15 0 2.2729 5.3530 -0.3959 0.0000 7 15 0 7.9028 5.6149 -4.7502 0.0000 8 15 0 4.7224 5.3698 -2.4015 0.0000 -8 -15 1 17.5062 1.5271 -17.2001 0.0000 -7 -15 1 3.8603 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