#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217840.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_2217840_Fobs loop_ _publ_author_name 'Overgaard, Jacob' 'Timco, Grigore A.' 'Larsen, Finn K.' _publ_section_title ; Tetrakis(\m-pivalato-\k^2^O:O')bis[(2-methylpyridine-\kN)iron(II)](Fe---Fe) ; _journal_coeditor_code WK2077 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m497 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 64.138 _cell_angle_beta 83.600 _cell_angle_gamma 72.090 _cell_length_a 9.5387 _cell_length_b 10.5403 _cell_length_c 10.5546 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.6390 _[local]_cod_data_source_file wk2077Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nyapicm in P-1' _shelx_refln_list_code 3 _shelx_F_calc_maximum 108.53 #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 78.3214 3.3152 83.9518 0.0000 2 0 0 22.0609 0.2324 -21.0117 0.0000 3 0 0 35.4398 0.2402 -32.9484 0.0000 4 0 0 3.7980 0.1597 4.4732 0.0000 5 0 0 21.3755 0.1689 20.7990 0.0000 6 0 0 5.8764 0.2906 5.5506 0.0000 7 0 0 0.8225 0.7050 -0.2522 0.0000 8 0 0 8.6082 0.1814 8.7848 0.0000 9 0 0 7.1766 0.4416 -7.4502 0.0000 10 0 0 10.0319 0.3708 -10.1166 0.0000 11 0 0 11.8918 0.3708 -12.8314 0.0000 12 0 0 6.4884 0.5450 -6.8450 0.0000 -12 1 0 0.3555 1.4640 -1.2573 0.0000 -11 1 0 1.4856 1.3486 1.4624 0.0000 -10 1 0 5.1952 0.5127 5.3337 0.0000 -9 1 0 4.0636 0.3834 3.6100 0.0000 -8 1 0 8.4469 0.1999 8.2435 0.0000 -7 1 0 20.4576 0.4966 21.0248 0.0000 -6 1 0 30.7921 0.3494 31.8274 0.0000 -5 1 0 13.5822 0.1542 14.7847 0.0000 -4 1 0 26.8138 0.3418 26.2050 0.0000 -3 1 0 30.0195 0.8949 29.9708 0.0000 -2 1 0 77.4007 3.2223 80.4860 0.0000 -1 1 0 0.9631 0.4769 0.5904 0.0000 1 1 0 39.8849 0.5205 40.6192 0.0000 2 1 0 20.2886 0.2075 21.0152 0.0000 3 1 0 13.6692 0.1061 12.9033 0.0000 4 1 0 10.6959 0.1828 -10.6131 0.0000 5 1 0 10.4372 0.1140 -10.0659 0.0000 6 1 0 4.2298 0.1714 -4.6478 0.0000 7 1 0 22.9420 0.1855 -23.3882 0.0000 8 1 0 6.4072 0.2159 -6.7217 0.0000 9 1 0 12.7174 0.2853 -13.0972 0.0000 10 1 0 16.2654 0.2937 -15.6095 0.0000 11 1 0 18.5638 0.3241 -18.9889 0.0000 12 1 0 12.5295 0.3995 -12.4604 0.0000 -11 2 0 6.8287 0.5784 7.1857 0.0000 -10 2 0 9.8485 0.3964 9.8177 0.0000 -9 2 0 10.8031 0.4230 10.5187 0.0000 -8 2 0 14.0474 0.2091 14.2828 0.0000 -7 2 0 4.9801 0.2867 5.1838 0.0000 -6 2 0 36.6486 0.4951 37.3483 0.0000 -5 2 0 59.2371 1.2887 58.5402 0.0000 -4 2 0 62.8142 3.9856 63.6439 0.0000 -3 2 0 13.3792 0.5750 13.8277 0.0000 -2 2 0 44.3967 0.2162 -45.1312 0.0000 -1 2 0 34.9267 0.1828 -34.7352 0.0000 0 2 0 9.0105 0.1478 8.6185 0.0000 1 2 0 10.6549 0.1164 -11.7092 0.0000 2 2 0 3.1906 0.1224 -3.5985 0.0000 3 2 0 22.3593 0.7723 -22.7557 0.0000 4 2 0 16.6795 0.2431 -15.8123 0.0000 5 2 0 25.1896 0.2686 -24.1397 0.0000 6 2 0 26.1856 0.2727 -26.0091 0.0000 7 2 0 36.5028 0.3677 -35.9282 0.0000 8 2 0 8.5646 0.2213 -8.7977 0.0000 9 2 0 10.1348 0.3444 -10.0799 0.0000 10 2 0 11.1534 0.3294 -10.7111 0.0000 11 2 0 13.3382 0.3306 -13.7027 0.0000 12 2 0 5.6137 0.5809 -5.6201 0.0000 -9 3 0 6.4625 0.5614 6.0053 0.0000 -8 3 0 17.0846 0.3011 16.6818 0.0000 -7 3 0 16.3956 0.2801 16.2484 0.0000 -6 3 0 16.4084 0.1777 16.9144 0.0000 -5 3 0 23.1594 0.6643 24.1142 0.0000 -4 3 0 6.3965 0.3734 7.1918 0.0000 -3 3 0 15.4348 0.2083 -15.2228 0.0000 -2 3 0 15.1233 0.1913 -16.1914 0.0000 -1 3 0 14.6358 0.1726 -15.6564 0.0000 0 3 0 15.3645 0.1584 -16.7325 0.0000 1 3 0 43.0615 0.2058 -43.8635 0.0000 2 3 0 20.5279 0.1589 -19.5485 0.0000 3 3 0 12.0592 0.2265 -12.9647 0.0000 4 3 0 32.2114 0.5724 -33.8654 0.0000 5 3 0 52.0962 0.5956 -50.2609 0.0000 6 3 0 33.7174 0.3636 -32.6471 0.0000 7 3 0 36.9567 0.3394 -35.9812 0.0000 8 3 0 6.5765 0.2760 -6.1797 0.0000 9 3 0 1.2896 1.1109 1.5496 0.0000 10 3 0 2.5794 0.8190 2.5200 0.0000 11 3 0 0.0000 1.2485 -0.9756 0.0000 12 3 0 7.5299 0.5001 -7.1956 0.0000 -10 4 0 8.1466 0.5750 8.2780 0.0000 -9 4 0 8.4463 0.4894 7.8680 0.0000 -8 4 0 11.7217 0.3644 12.2987 0.0000 -7 4 0 7.1139 0.4713 7.2136 0.0000 -6 4 0 15.8388 0.1957 -15.7571 0.0000 -5 4 0 23.6524 0.3524 -23.6570 0.0000 -4 4 0 10.0271 0.3160 -10.0601 0.0000 -3 4 0 11.0109 0.2669 -12.0828 0.0000 -2 4 0 18.6682 0.2042 -19.5266 0.0000 -1 4 0 15.1922 0.1935 -15.2919 0.0000 0 4 0 8.2668 0.2278 -8.5846 0.0000 1 4 0 30.3709 0.1784 -32.8659 0.0000 2 4 0 44.6870 0.8988 -45.2847 0.0000 3 4 0 40.0038 1.6756 -39.8512 0.0000 4 4 0 0.8131 0.5731 -0.7093 0.0000 5 4 0 21.6653 0.3944 -20.9418 0.0000 6 4 0 29.1372 0.8661 -28.0922 0.0000 7 4 0 25.8423 0.6362 -25.7117 0.0000 8 4 0 0.1257 0.8354 -0.7662 0.0000 9 4 0 12.6967 0.3039 13.0878 0.0000 10 4 0 0.0000 1.1679 -0.1754 0.0000 11 4 0 3.1479 0.8025 -3.4045 0.0000 12 4 0 2.9846 0.9387 3.2959 0.0000 -10 5 0 2.5599 1.3635 3.2996 0.0000 -9 5 0 6.1794 0.5723 -6.1025 0.0000 -8 5 0 7.0935 0.5374 -6.9077 0.0000 -7 5 0 3.7709 0.6699 -3.6999 0.0000 -6 5 0 7.6141 0.3281 -7.7185 0.0000 -5 5 0 12.2628 0.2247 -12.4205 0.0000 -4 5 0 25.9919 0.8119 -26.9560 0.0000 -3 5 0 23.2088 0.2375 -24.7516 0.0000 -2 5 0 14.1026 0.2443 -14.9199 0.0000 -1 5 0 31.7295 0.2157 -34.2668 0.0000 0 5 0 36.6732 0.2142 -38.2727 0.0000 1 5 0 33.4512 0.1991 -35.0682 0.0000 2 5 0 7.3611 0.3146 -8.0517 0.0000 3 5 0 2.7769 0.3972 -1.4947 0.0000 4 5 0 0.3918 0.6141 -0.7008 0.0000 5 5 0 3.8163 0.1746 4.0269 0.0000 6 5 0 1.7198 0.4230 1.7264 0.0000 7 5 0 0.0000 0.8293 0.1800 0.0000 8 5 0 2.4180 0.4813 -2.0722 0.0000 9 5 0 4.5217 0.4774 4.5237 0.0000 10 5 0 11.4810 0.3360 11.0768 0.0000 11 5 0 15.0362 0.3329 15.3292 0.0000 12 5 0 13.5318 0.3903 13.5435 0.0000 -9 6 0 12.1161 0.4738 -11.5858 0.0000 -8 6 0 11.5003 0.4233 -10.9845 0.0000 -7 6 0 3.7280 0.7638 -3.6678 0.0000 -6 6 0 10.2730 0.2886 -10.4794 0.0000 -5 6 0 6.0429 0.3523 -6.2739 0.0000 -4 6 0 8.0894 0.2989 -8.4927 0.0000 -3 6 0 24.8278 0.6937 -26.2220 0.0000 -2 6 0 17.3448 0.1986 -17.9131 0.0000 -1 6 0 25.5918 0.2279 -27.5330 0.0000 0 6 0 24.1490 0.2149 -25.4373 0.0000 1 6 0 9.2462 0.5538 -9.0837 0.0000 2 6 0 10.7720 0.1823 -10.7429 0.0000 3 6 0 13.8189 0.2082 14.0708 0.0000 4 6 0 25.9412 0.4719 25.2501 0.0000 5 6 0 20.5629 0.5320 20.6250 0.0000 6 6 0 7.9284 0.2433 7.8292 0.0000 7 6 0 1.9414 0.5937 1.2702 0.0000 8 6 0 16.5408 0.1923 16.3331 0.0000 9 6 0 26.9387 0.2745 27.6669 0.0000 10 6 0 18.1550 0.2985 18.7949 0.0000 11 6 0 9.6793 0.4128 10.1273 0.0000 12 6 0 6.9018 0.5789 7.3901 0.0000 -8 7 0 10.9383 0.4913 -10.6053 0.0000 -7 7 0 5.8771 0.5939 -5.5028 0.0000 -6 7 0 6.0347 0.3679 -5.7005 0.0000 -5 7 0 10.9571 0.2829 -11.2538 0.0000 -4 7 0 8.5514 0.3057 -8.9757 0.0000 -3 7 0 9.0540 0.2798 -9.7162 0.0000 -2 7 0 1.5273 0.8397 1.8939 0.0000 -1 7 0 7.2927 0.2915 7.0819 0.0000 0 7 0 4.6627 0.2885 -4.8403 0.0000 1 7 0 9.9210 0.3403 11.2661 0.0000 2 7 0 10.3060 0.2516 10.5843 0.0000 3 7 0 14.8724 0.4690 14.6894 0.0000 4 7 0 16.2702 0.4618 15.7660 0.0000 5 7 0 16.0650 0.4520 16.4971 0.0000 6 7 0 26.3551 1.1362 26.4240 0.0000 7 7 0 24.2439 0.2482 23.5105 0.0000 8 7 0 13.5159 0.4383 13.6716 0.0000 9 7 0 13.6932 0.3220 14.1388 0.0000 10 7 0 9.3640 0.3924 9.4671 0.0000 11 7 0 6.0184 0.5189 6.1898 0.0000 -6 8 0 8.7024 0.3825 -8.7641 0.0000 -5 8 0 5.4929 0.4055 -5.9039 0.0000 -4 8 0 0.0000 1.0819 0.5600 0.0000 -3 8 0 11.1473 0.4079 11.9120 0.0000 -2 8 0 15.1786 0.4690 15.9529 0.0000 -1 8 0 12.3263 0.3484 12.7026 0.0000 0 8 0 6.0521 0.3531 5.6709 0.0000 1 8 0 18.1429 0.6392 18.6617 0.0000 2 8 0 19.4730 0.6772 20.3301 0.0000 3 8 0 21.3958 0.5748 22.2295 0.0000 4 8 0 22.6608 0.2229 22.6848 0.0000 5 8 0 17.6887 0.5193 17.4904 0.0000 6 8 0 18.3119 1.1073 18.2609 0.0000 7 8 0 12.8424 0.3147 12.9204 0.0000 8 8 0 0.6211 0.9986 0.3808 0.0000 9 8 0 0.0000 1.2089 -0.1874 0.0000 10 8 0 3.2436 0.7929 -3.1685 0.0000 11 8 0 2.4769 1.0940 -1.8989 0.0000 -6 9 0 3.3418 1.0582 4.0723 0.0000 -5 9 0 6.8477 0.3888 6.5755 0.0000 -4 9 0 7.1296 0.5701 7.7533 0.0000 -3 9 0 8.9497 0.3374 9.0487 0.0000 -2 9 0 13.5330 0.4615 13.8052 0.0000 -1 9 0 15.7942 0.5234 16.2839 0.0000 0 9 0 11.1179 0.3739 12.0205 0.0000 1 9 0 16.4120 0.6926 17.4668 0.0000 2 9 0 15.1240 0.5488 15.4303 0.0000 3 9 0 12.8621 0.4548 12.9530 0.0000 4 9 0 13.0990 0.4004 13.8626 0.0000 5 9 0 5.2574 0.3210 5.7734 0.0000 6 9 0 4.7792 0.3567 4.2615 0.0000 7 9 0 5.0394 0.4921 5.0926 0.0000 8 9 0 8.6895 0.4387 -8.1068 0.0000 9 9 0 10.7447 0.3804 -11.1723 0.0000 10 9 0 12.0715 0.3843 -12.5833 0.0000 -6 10 0 7.3128 0.6343 7.6661 0.0000 -5 10 0 5.8952 0.6856 5.1782 0.0000 -4 10 0 7.7746 0.7089 7.7132 0.0000 -3 10 0 14.2367 0.4904 14.4809 0.0000 -2 10 0 15.0548 0.5720 14.6432 0.0000 -1 10 0 7.9110 0.3730 8.0375 0.0000 0 10 0 2.2577 0.7732 1.7720 0.0000 1 10 0 7.4203 0.2762 7.6277 0.0000 2 10 0 9.5719 0.3792 9.7507 0.0000 3 10 0 0.0000 0.9244 0.5614 0.0000 4 10 0 5.1910 0.3468 -4.9867 0.0000 5 10 0 7.2897 0.3471 -6.8376 0.0000 6 10 0 10.2287 0.4894 -10.2212 0.0000 7 10 0 6.0258 0.4954 -5.3718 0.0000 8 10 0 7.1960 0.5553 -7.0931 0.0000 9 10 0 2.2871 1.1647 -3.3857 0.0000 -6 11 0 5.7474 0.8790 5.2658 0.0000 -5 11 0 5.8432 0.7781 5.3862 0.0000 -4 11 0 6.8613 0.6359 6.6007 0.0000 -3 11 0 7.1710 0.5892 7.5654 0.0000 -2 11 0 7.9461 0.7369 8.1537 0.0000 -1 11 0 2.2145 0.9745 2.7186 0.0000 0 11 0 5.4165 0.3357 -5.4145 0.0000 1 11 0 3.7833 0.4304 -3.6882 0.0000 2 11 0 1.2933 1.0144 -1.1924 0.0000 3 11 0 6.0977 0.3564 -5.9186 0.0000 4 11 0 15.6112 0.2441 -15.6661 0.0000 5 11 0 13.6831 0.2549 -14.1870 0.0000 6 11 0 7.4040 0.4049 -8.1228 0.0000 7 11 0 3.0141 0.9447 -2.9244 0.0000 8 11 0 9.9304 0.4902 -9.1243 0.0000 -4 12 0 0.0000 1.7191 -0.1108 0.0000 -3 12 0 0.0000 1.6418 -0.7440 0.0000 -2 12 0 0.0000 1.5916 -0.6972 0.0000 -1 12 0 0.0000 1.5607 0.5569 0.0000 0 12 0 7.0016 0.4756 -6.8751 0.0000 1 12 0 10.7840 0.2775 -10.4648 0.0000 2 12 0 10.1843 0.3358 -9.9918 0.0000 3 12 0 7.2047 0.4211 -7.3442 0.0000 4 12 0 7.8364 0.3934 -7.6727 0.0000 5 12 0 8.9312 0.3617 -9.5237 0.0000 6 12 0 8.1526 0.4119 -8.3600 0.0000 7 12 0 5.2898 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0.4766 -11.0996 0.0000 -2 -12 1 8.3737 0.5869 -8.1528 0.0000 -1 -12 1 4.2572 0.8738 -4.3123 0.0000 0 -12 1 5.9138 0.4887 -5.8075 0.0000 1 -12 1 3.0481 1.2355 -2.8809 0.0000 2 -12 1 2.6684 1.4974 1.4353 0.0000 3 -12 1 0.5697 1.7001 1.8905 0.0000 -9 -11 1 8.6967 0.6126 -7.6521 0.0000 -8 -11 1 6.2361 0.5892 -6.2040 0.0000 -7 -11 1 2.3941 1.2277 -3.3494 0.0000 -6 -11 1 9.7032 0.3540 -9.9408 0.0000 -5 -11 1 15.9691 0.7636 -16.4012 0.0000 -4 -11 1 12.3890 0.2775 -12.0712 0.0000 -3 -11 1 5.2973 0.4122 -4.8289 0.0000 -2 -11 1 0.0000 1.1438 0.7079 0.0000 -1 -11 1 3.7152 0.4689 3.8736 0.0000 0 -11 1 2.0600 0.8308 1.7742 0.0000 1 -11 1 3.5132 0.5413 3.0486 0.0000 2 -11 1 6.3115 0.6258 6.3421 0.0000 3 -11 1 6.7499 0.6532 6.4037 0.0000 4 -11 1 7.2934 0.6360 6.6444 0.0000 5 -11 1 4.4787 1.0357 3.8311 0.0000 -9 -10 1 4.6637 0.4791 -4.5269 0.0000 -8 -10 1 7.7390 0.5519 -7.8011 0.0000 -7 -10 1 5.7721 0.5252 -5.0996 0.0000 -6 -10 1 3.5359 0.5417 -2.6194 0.0000 -5 -10 1 7.0491 0.3822 -7.3260 0.0000 -4 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