#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218178.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_2218178_Fobs loop_ _publ_author_name 'Jerzykiewcz, Lucjan B.' 'Utko, J\'ozef' 'Sobota, Piotr' _publ_section_title ; cis-Dichloridobis[2-(hydroxymethyl)tetrahydrofuran-\k^2^O,O']manganese(II) ; _journal_coeditor_code KP2165 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m657 _journal_page_last m658 _journal_volume 64 _journal_year 2008 _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 100.240 _cell_angle_gamma 90.000 _cell_length_a 17.4630 _cell_length_b 6.1710 _cell_length_c 13.1590 _exptl_crystal_F_000 684.00 _reflns_d_resolution_high 0.7448 _[local]_cod_data_source_file kp2165Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Jerzykiewicz_ACE_1 in C2/c' _shelx_refln_list_code 3 _shelx_F_calc_maximum 248.00 #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 0 133.8425 0.4502 -139.1856 0.0000 6 0 0 25.0144 0.7242 -27.5224 0.0000 8 0 0 5.8370 1.9167 -3.1408 0.0000 10 0 0 94.9573 0.9644 100.0624 0.0000 12 0 0 120.9791 0.8473 120.0569 0.0000 14 0 0 14.9623 0.6454 14.5491 0.0000 16 0 0 5.8469 1.6266 2.7461 0.0000 18 0 0 46.6446 1.4906 46.5332 0.0000 20 0 0 54.7029 0.9216 53.4189 0.0000 22 0 0 33.2625 0.7651 34.8925 0.0000 3 1 0 22.3378 0.3383 -22.1093 0.0000 5 1 0 106.0969 1.9666 -107.1061 0.0000 7 1 0 62.2157 0.8977 -61.7962 0.0000 9 1 0 17.1736 0.4495 15.2736 0.0000 11 1 0 7.1316 0.8352 -7.0232 0.0000 13 1 0 37.5569 0.5383 -36.5259 0.0000 15 1 0 61.7570 0.7643 -61.8522 0.0000 17 1 0 59.6846 0.9971 -60.8555 0.0000 19 1 0 12.5034 0.9894 -12.2560 0.0000 21 1 0 4.8141 2.2580 -3.3795 0.0000 0 2 0 19.4310 0.5729 -19.9622 0.0000 2 2 0 4.7036 0.7863 -3.4011 0.0000 4 2 0 64.5087 0.3460 62.6678 0.0000 6 2 0 53.1439 0.2686 50.9010 0.0000 8 2 0 14.6425 0.3211 14.0394 0.0000 10 2 0 4.2609 0.9595 -0.9227 0.0000 12 2 0 24.7702 0.4126 -25.6202 0.0000 14 2 0 7.5546 0.8508 -7.9115 0.0000 16 2 0 39.7555 0.4050 41.1301 0.0000 18 2 0 20.6989 0.5567 20.8526 0.0000 20 2 0 5.5401 1.7629 3.3340 0.0000 22 2 0 16.8747 1.3124 16.6530 0.0000 1 3 0 15.0970 0.6265 -15.5352 0.0000 3 3 0 50.3257 0.5800 50.5452 0.0000 5 3 0 34.0422 0.6638 36.3826 0.0000 7 3 0 46.8883 0.6680 48.3205 0.0000 9 3 0 6.6294 0.7023 3.7151 0.0000 11 3 0 22.9147 0.3879 -23.2895 0.0000 13 3 0 41.9823 0.6186 42.9938 0.0000 15 3 0 49.2063 1.1205 48.6843 0.0000 17 3 0 2.6831 2.3671 0.7850 0.0000 19 3 0 7.3982 1.3565 -5.3685 0.0000 21 3 0 10.9644 1.4430 -9.0172 0.0000 0 4 0 104.7485 2.0844 -107.3896 0.0000 2 4 0 84.9756 0.9748 -86.0111 0.0000 4 4 0 12.2790 0.4265 13.3998 0.0000 6 4 0 23.4396 0.3297 23.2265 0.0000 8 4 0 80.8778 0.7894 -81.4374 0.0000 10 4 0 86.7318 0.9147 -87.3088 0.0000 12 4 0 33.4718 0.4836 -34.6708 0.0000 14 4 0 9.5993 0.9436 -10.3331 0.0000 16 4 0 14.6954 0.9982 13.3684 0.0000 18 4 0 18.3292 0.7753 -17.9989 0.0000 20 4 0 62.8069 0.5623 -60.6501 0.0000 1 5 0 43.4041 0.3253 43.9880 0.0000 3 5 0 51.4899 0.6638 51.5243 0.0000 5 5 0 47.8568 0.5391 47.7236 0.0000 7 5 0 56.9456 0.5659 56.4280 0.0000 9 5 0 29.6115 0.4239 29.4943 0.0000 11 5 0 3.6808 1.8336 -1.5557 0.0000 13 5 0 27.0972 0.6048 27.3775 0.0000 15 5 0 47.9100 0.9126 47.5562 0.0000 17 5 0 38.6055 0.5640 38.2744 0.0000 0 6 0 18.1400 0.9440 -18.3050 0.0000 2 6 0 31.9139 0.4369 -32.4844 0.0000 4 6 0 41.6662 0.5171 -40.9898 0.0000 6 6 0 37.8002 0.6110 -37.1236 0.0000 8 6 0 16.6383 0.6651 -16.1442 0.0000 10 6 0 14.5845 0.6429 14.4408 0.0000 12 6 0 3.0151 2.3550 -0.9725 0.0000 14 6 0 35.1967 0.5739 -34.6713 0.0000 1 7 0 34.6918 0.6032 35.2300 0.0000 3 7 0 9.4077 1.3728 9.4310 0.0000 5 7 0 37.4495 0.6495 -38.2916 0.0000 7 7 0 17.5640 0.8029 -17.1876 0.0000 9 7 0 31.6421 0.8145 31.6928 0.0000 11 7 0 15.5067 3.3294 16.5614 0.0000 0 8 0 51.1661 1.5024 50.9522 0.0000 2 8 0 11.9545 1.6593 11.9512 0.0000 4 8 0 16.5949 1.2545 -16.2725 0.0000 6 8 0 6.5981 2.5607 5.0197 0.0000 -23 1 1 28.9447 2.1723 28.4297 0.0000 -21 1 1 30.1244 0.6252 29.7357 0.0000 -19 1 1 21.0455 0.7130 21.1979 0.0000 -17 1 1 11.3064 0.7361 10.6326 0.0000 -15 1 1 7.6334 0.8110 -7.4004 0.0000 -13 1 1 35.1140 1.0373 35.5187 0.0000 -11 1 1 109.5958 1.0115 109.8092 0.0000 -9 1 1 53.2211 0.5101 54.6398 0.0000 -7 1 1 55.8687 0.8204 -53.7188 0.0000 -5 1 1 6.0195 0.6771 4.1202 0.0000 -3 1 1 60.6162 0.5696 60.2933 0.0000 -1 1 1 52.7203 1.2622 51.2286 0.0000 1 1 1 104.1659 2.2402 106.4935 0.0000 3 1 1 69.8510 2.1232 72.6365 0.0000 5 1 1 48.6797 0.6765 50.0801 0.0000 7 1 1 85.3701 0.5974 85.4050 0.0000 9 1 1 43.7816 0.8382 46.6333 0.0000 11 1 1 3.8934 1.0539 2.9072 0.0000 13 1 1 5.7763 0.7313 -5.6741 0.0000 15 1 1 5.8467 0.9823 3.9526 0.0000 17 1 1 36.0591 0.4311 35.9824 0.0000 19 1 1 54.8655 0.5720 53.4796 0.0000 21 1 1 24.0612 0.8741 24.8231 0.0000 -22 2 1 7.7127 2.1488 7.6120 0.0000 -20 2 1 6.5863 1.3645 -6.7613 0.0000 -18 2 1 64.5897 0.6167 -64.4104 0.0000 -16 2 1 95.0967 1.4299 -94.7421 0.0000 -14 2 1 44.1819 0.5198 -43.5720 0.0000 -12 2 1 6.9719 0.7217 7.9821 0.0000 -10 2 1 10.3624 0.5078 -7.8610 0.0000 -8 2 1 60.0167 0.6053 -61.2538 0.0000 -6 2 1 127.3898 0.2985 -126.1727 0.0000 -4 2 1 134.5648 0.8719 -135.6014 0.0000 -2 2 1 14.1419 0.5258 -15.4412 0.0000 0 2 1 79.4159 1.5059 81.3929 0.0000 2 2 1 90.6109 1.5146 -92.3538 0.0000 4 2 1 239.7577 5.8378 -247.9729 0.0000 6 2 1 139.3082 2.0920 -139.9487 0.0000 8 2 1 8.3016 0.6147 7.7623 0.0000 10 2 1 35.2209 0.6116 34.9070 0.0000 12 2 1 20.8226 0.4944 -20.3209 0.0000 14 2 1 76.0484 1.1021 -75.9489 0.0000 16 2 1 73.0262 1.3799 -73.5445 0.0000 18 2 1 17.7671 0.6438 -17.6767 0.0000 20 2 1 8.6448 0.9856 8.5929 0.0000 22 2 1 27.5081 1.0028 -25.9251 0.0000 -21 3 1 42.2044 2.0130 41.5443 0.0000 -19 3 1 37.4148 0.5533 36.4708 0.0000 -17 3 1 20.4606 0.6039 20.7291 0.0000 -15 3 1 37.3217 0.5580 37.2366 0.0000 -13 3 1 52.6069 0.8452 53.5620 0.0000 -11 3 1 62.4335 0.7683 61.3562 0.0000 -9 3 1 40.6338 0.4720 40.6422 0.0000 -7 3 1 18.4829 0.3231 -16.5481 0.0000 -5 3 1 5.2011 0.6253 5.0181 0.0000 -3 3 1 116.6579 0.6822 116.8428 0.0000 -1 3 1 126.7826 2.0101 127.6562 0.0000 1 3 1 46.9816 1.2207 48.8195 0.0000 3 3 1 58.0932 1.1031 58.1889 0.0000 5 3 1 67.2457 0.9965 64.8047 0.0000 7 3 1 42.1482 0.7084 41.8008 0.0000 9 3 1 59.5513 0.6980 60.7767 0.0000 11 3 1 55.6725 0.5997 55.7752 0.0000 13 3 1 5.3097 0.9560 4.1051 0.0000 15 3 1 4.6858 1.5211 4.5467 0.0000 17 3 1 30.1898 0.5790 30.1092 0.0000 19 3 1 31.4280 0.5793 30.6679 0.0000 21 3 1 42.7128 0.6203 41.1793 0.0000 -20 4 1 23.8734 0.7958 -23.0311 0.0000 -18 4 1 6.4285 1.3948 -6.3149 0.0000 -16 4 1 0.0000 2.7797 -1.2322 0.0000 -14 4 1 27.9868 0.5719 -28.7630 0.0000 -12 4 1 56.0019 1.2568 -56.8894 0.0000 -10 4 1 42.2150 0.6656 -41.8784 0.0000 -8 4 1 17.1112 0.5615 17.5696 0.0000 -6 4 1 37.7292 0.3735 37.4509 0.0000 -4 4 1 4.3067 0.8847 -3.1624 0.0000 -2 4 1 58.0271 0.3245 -57.0503 0.0000 0 4 1 83.0162 0.7790 -82.5826 0.0000 2 4 1 49.6243 0.5732 -50.1585 0.0000 4 4 1 12.1435 0.4350 -11.0846 0.0000 6 4 1 22.2844 0.3652 -21.8324 0.0000 8 4 1 23.3250 0.5696 -23.6873 0.0000 10 4 1 14.3855 0.5257 -13.5007 0.0000 12 4 1 14.5883 0.5534 -14.6305 0.0000 14 4 1 5.4732 1.2567 -6.2107 0.0000 16 4 1 4.7824 1.7865 -2.4957 0.0000 18 4 1 16.2557 0.9062 -15.4182 0.0000 -17 5 1 15.2061 0.7937 14.1885 0.0000 -15 5 1 19.7501 0.7181 19.2629 0.0000 -13 5 1 7.3277 1.0691 5.8899 0.0000 -11 5 1 19.1261 0.5332 -18.1839 0.0000 -9 5 1 30.1115 0.3911 -31.3711 0.0000 -7 5 1 5.5211 1.0962 2.6152 0.0000 -5 5 1 11.4545 0.6616 10.8922 0.0000 -3 5 1 45.2762 0.5758 -45.5491 0.0000 -1 5 1 40.1415 0.3241 -40.5104 0.0000 1 5 1 22.4504 0.4347 22.9702 0.0000 3 5 1 39.5569 0.7176 39.7886 0.0000 5 5 1 28.9842 0.4758 29.7279 0.0000 7 5 1 4.9307 1.0065 -2.4483 0.0000 9 5 1 68.4940 0.6702 -69.2566 0.0000 11 5 1 46.5526 0.4252 -45.7488 0.0000 13 5 1 33.2820 0.5525 32.8547 0.0000 15 5 1 26.7633 0.6488 26.9997 0.0000 17 5 1 14.7268 1.0428 -14.3845 0.0000 -16 6 1 39.7842 0.6434 39.2147 0.0000 -14 6 1 13.8998 0.9391 14.2550 0.0000 -12 6 1 7.6773 1.0661 -7.7501 0.0000 -10 6 1 5.4899 1.4555 3.8009 0.0000 -8 6 1 41.7068 0.5417 42.3976 0.0000 -6 6 1 66.4528 0.9611 65.6561 0.0000 -4 6 1 50.9315 0.5888 50.7660 0.0000 -2 6 1 3.5403 2.0280 -1.8906 0.0000 0 6 1 25.8995 0.4810 -26.8437 0.0000 2 6 1 28.9019 0.5494 28.9949 0.0000 4 6 1 74.0113 0.8650 75.9651 0.0000 6 6 1 38.2661 0.6383 37.8468 0.0000 8 6 1 5.4029 1.5146 -4.7245 0.0000 10 6 1 4.9529 1.1959 -3.3243 0.0000 12 6 1 20.6776 0.5941 20.1682 0.0000 14 6 1 51.3149 0.5838 49.6595 0.0000 -11 7 1 55.1714 0.6577 -53.9362 0.0000 -9 7 1 26.5566 0.8418 -26.6380 0.0000 -7 7 1 6.7265 1.5062 -6.0912 0.0000 -5 7 1 16.6265 0.8753 -16.8047 0.0000 -3 7 1 35.5627 0.5479 -35.9912 0.0000 -1 7 1 42.8977 0.5510 -43.2724 0.0000 1 7 1 41.5377 0.4597 -41.5493 0.0000 3 7 1 30.4770 0.8778 -31.3730 0.0000 5 7 1 19.7487 0.9007 -20.2387 0.0000 7 7 1 22.3299 0.8455 -22.8479 0.0000 9 7 1 27.5334 0.7448 -27.1490 0.0000 11 7 1 25.6283 1.1044 -25.0969 0.0000 -6 8 1 8.6024 2.0006 -10.1765 0.0000 -4 8 1 11.6374 1.5389 13.2127 0.0000 -2 8 1 52.5255 0.6483 53.1458 0.0000 0 8 1 47.5853 0.6393 48.2910 0.0000 2 8 1 11.6876 1.4752 12.4206 0.0000 4 8 1 1.9674 3.5355 -0.4231 0.0000 -22 0 2 60.6334 0.5443 -58.5126 0.0000 -20 0 2 28.8687 0.7571 -29.7532 0.0000 -18 0 2 38.5055 0.6595 37.9838 0.0000 -16 0 2 6.0556 2.1289 -6.0292 0.0000 -14 0 2 105.6975 1.9849 -105.4088 0.0000 -12 0 2 137.9865 2.8271 -138.7091 0.0000 -10 0 2 116.4491 3.1958 -117.5152 0.0000 -8 0 2 4.2126 2.2153 -2.8551 0.0000 -6 0 2 62.3482 0.6026 60.5207 0.0000 -4 0 2 76.9209 1.0452 -76.9839 0.0000 -2 0 2 80.7610 0.3112 -78.6268 0.0000 2 0 2 158.2283 0.2921 -161.6687 0.0000 4 0 2 35.1686 0.6850 32.4083 0.0000 6 0 2 74.0087 0.5470 -76.3243 0.0000 8 0 2 199.2471 0.6777 -201.0367 0.0000 10 0 2 89.5393 2.6284 -91.6322 0.0000 12 0 2 3.2093 2.1847 1.7354 0.0000 14 0 2 13.2676 0.6928 14.2854 0.0000 16 0 2 9.0458 0.9319 9.5219 0.0000 18 0 2 59.2449 1.7982 -60.1592 0.0000 20 0 2 86.1356 1.2578 -83.8100 0.0000 -23 1 2 7.3949 1.7839 -7.7730 0.0000 -21 1 2 5.9850 1.6670 5.4776 0.0000 -19 1 2 21.0283 0.5532 21.4058 0.0000 -17 1 2 34.4839 0.4678 34.9518 0.0000 -15 1 2 70.2100 0.6853 72.2180 0.0000 -13 1 2 45.6809 0.4328 45.5717 0.0000 -11 1 2 15.8735 0.5653 14.7946 0.0000 -9 1 2 60.9579 0.5191 62.3174 0.0000 -7 1 2 94.0419 2.1070 94.0609 0.0000 -5 1 2 46.2726 0.4008 46.7531 0.0000 -3 1 2 29.0660 0.4131 -27.4452 0.0000 -1 1 2 44.1782 0.4226 -41.3826 0.0000 1 1 2 152.0900 0.6962 155.4281 0.0000 3 1 2 170.1508 2.9008 172.9482 0.0000 5 1 2 68.9722 0.8848 70.6814 0.0000 7 1 2 42.2155 0.8271 41.6767 0.0000 9 1 2 19.8305 0.3436 18.9944 0.0000 11 1 2 31.6267 0.3265 32.7676 0.0000 13 1 2 66.9875 1.0622 68.6377 0.0000 15 1 2 22.4242 0.5142 22.1659 0.0000 17 1 2 9.2839 0.9796 -9.3769 0.0000 19 1 2 17.3624 0.8619 18.0466 0.0000 21 1 2 25.1549 1.0686 24.4454 0.0000 -22 2 2 20.0403 1.6469 19.2299 0.0000 -20 2 2 7.2658 1.9954 -7.2494 0.0000 -18 2 2 11.1884 0.8952 -8.8062 0.0000 -16 2 2 24.9237 0.4572 -25.2525 0.0000 -14 2 2 41.6743 0.3369 -43.1954 0.0000 -12 2 2 4.9914 1.0006 -1.0374 0.0000 -10 2 2 10.4704 0.5075 9.5794 0.0000 -8 2 2 29.6631 0.3374 -30.4566 0.0000 -6 2 2 9.2474 0.5432 -9.7304 0.0000 -4 2 2 5.1311 0.9373 4.4565 0.0000 -2 2 2 3.9617 1.0588 0.8758 0.0000 0 2 2 6.5442 1.2593 -4.8590 0.0000 2 2 2 54.3205 1.3671 -54.8433 0.0000 4 2 2 50.0491 1.6210 -52.4650 0.0000 6 2 2 30.6078 0.8665 -30.9279 0.0000 8 2 2 4.5160 0.7142 -2.0672 0.0000 10 2 2 4.9603 0.8448 -2.0065 0.0000 12 2 2 23.5484 0.3783 -23.9370 0.0000 14 2 2 9.1341 0.9283 -7.2762 0.0000 16 2 2 9.1650 1.0001 10.1209 0.0000 18 2 2 11.3725 0.9638 -11.9399 0.0000 20 2 2 2.8262 2.4068 -0.2910 0.0000 -21 3 2 8.6129 2.6645 8.8565 0.0000 -19 3 2 16.6679 0.7751 -17.9093 0.0000 -17 3 2 35.7607 0.5670 -36.5807 0.0000 -15 3 2 15.5840 0.6810 -14.5313 0.0000 -13 3 2 7.2584 0.9455 -6.8905 0.0000 -11 3 2 12.9559 0.6190 12.2621 0.0000 -9 3 2 3.0214 1.1920 -1.1211 0.0000 -7 3 2 84.7966 1.0034 -83.8722 0.0000 -5 3 2 46.7211 0.3947 -47.1860 0.0000 -3 3 2 40.9496 0.3664 41.6470 0.0000 -1 3 2 36.8562 0.3832 -34.5274 0.0000 1 3 2 56.5474 1.8083 -58.1529 0.0000 3 3 2 44.7040 1.3759 -46.7498 0.0000 5 3 2 27.9950 0.4929 -28.2708 0.0000 7 3 2 32.2798 0.4370 31.6559 0.0000 9 3 2 23.5106 0.4540 23.8638 0.0000 11 3 2 39.5673 0.4112 -40.3285 0.0000 13 3 2 60.4575 0.8140 -61.3987 0.0000 15 3 2 35.2788 0.4674 -34.7831 0.0000 17 3 2 15.3385 0.7380 15.5315 0.0000 19 3 2 23.3437 0.7129 23.5790 0.0000 -20 4 2 18.5259 0.8794 18.7497 0.0000 -18 4 2 5.2975 1.6253 -5.4813 0.0000 -16 4 2 8.0870 1.1614 -8.7923 0.0000 -14 4 2 72.1212 1.1488 71.3869 0.0000 -12 4 2 106.3369 1.1231 106.7777 0.0000 -10 4 2 16.0736 0.6232 15.5438 0.0000 -8 4 2 15.6617 0.4199 -16.4564 0.0000 -6 4 2 10.7025 0.5373 11.3513 0.0000 -4 4 2 22.3036 0.3702 23.1529 0.0000 -2 4 2 123.3387 0.6849 123.0621 0.0000 0 4 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