#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/29/2012937.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_2012937_Fobs loop_ _publ_author_name 'Tate, John R.' 'Kantardjieff, Katherine' 'Crundwell, Guy' 'Mink, Larry M.' _publ_section_title ; Dibromo[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-\k^4^N]platinum(IV) chloroform acetonitrile solvate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m485 _journal_page_last m486 _journal_volume 58 _journal_year 2002 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.348 _cell_angle_gamma 90.000 _cell_length_a 14.8727 _cell_length_b 9.4421 _cell_length_c 18.5973 _exptl_crystal_F_000 1310.00 _reflns_d_resolution_high 0.7501 _[local]_cod_data_source_file gd1222Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jt004 in P2/n' _shelx_refln_list_code 3 _shelx_f_calc_maximum 318.92 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 0 215.5671 1.9478 205.9128 0.0000 4 0 0 10.4297 2.6036 10.4427 0.0000 6 0 0 16.1736 2.1797 16.5966 0.0000 8 0 0 43.3331 1.4343 43.2214 0.0000 10 0 0 138.5768 1.8251 140.6118 0.0000 12 0 0 103.6430 2.4250 105.8351 0.0000 14 0 0 49.9538 2.4284 53.3267 0.0000 16 0 0 20.3651 9.3305 25.2356 0.0000 18 0 0 29.7553 8.5878 25.5197 0.0000 0 1 0 299.7521 6.0967 278.8116 0.0000 1 1 0 12.9880 1.0819 9.4229 0.0000 2 1 0 150.5303 1.7048 150.4950 0.0000 3 1 0 70.3802 0.7721 71.3011 0.0000 4 1 0 50.8018 0.7474 52.7892 0.0000 5 1 0 9.1609 2.2494 6.3458 0.0000 6 1 0 82.6885 0.8772 82.3261 0.0000 7 1 0 57.3738 0.8338 -55.6432 0.0000 8 1 0 103.4080 0.9340 102.7669 0.0000 9 1 0 63.4627 0.9296 -63.7574 0.0000 10 1 0 118.4171 1.0442 121.6516 0.0000 11 1 0 28.3737 1.5765 29.1978 0.0000 12 1 0 34.7961 1.8398 35.4331 0.0000 13 1 0 37.6538 2.1333 35.2807 0.0000 14 1 0 46.0124 2.5403 42.6408 0.0000 15 1 0 23.7109 3.9626 22.2822 0.0000 16 1 0 38.5012 3.4956 37.3404 0.0000 17 1 0 8.7919 9.9121 -5.7985 0.0000 18 1 0 53.5238 3.9106 45.6068 0.0000 0 2 0 207.2906 1.8887 207.2173 0.0000 1 2 0 41.5075 0.6283 42.0041 0.0000 2 2 0 228.3696 1.8270 221.5524 0.0000 3 2 0 14.1851 1.9936 15.3296 0.0000 4 2 0 200.6657 1.4375 204.1357 0.0000 5 2 0 14.7340 1.7063 -17.9171 0.0000 6 2 0 123.6972 1.3892 128.2923 0.0000 7 2 0 90.4165 1.3842 -85.8587 0.0000 8 2 0 79.0200 1.0700 80.6027 0.0000 9 2 0 35.4868 1.4377 -38.2548 0.0000 10 2 0 52.1323 1.2857 51.1438 0.0000 11 2 0 12.3765 3.8300 -13.5527 0.0000 12 2 0 30.8373 2.1446 32.3272 0.0000 13 2 0 5.8693 7.1342 -3.0127 0.0000 14 2 0 48.3318 2.2924 46.1432 0.0000 15 2 0 21.2969 6.7646 16.5733 0.0000 16 2 0 69.5217 2.1061 70.2633 0.0000 17 2 0 0.0000 8.1178 6.6213 0.0000 18 2 0 52.9167 2.8540 53.8323 0.0000 19 2 0 15.9812 13.2230 -4.9233 0.0000 0 3 0 67.0527 1.1031 -62.6353 0.0000 1 3 0 51.6842 0.9351 53.1282 0.0000 2 3 0 137.3362 1.1373 134.7988 0.0000 3 3 0 87.9038 0.8357 -90.2203 0.0000 4 3 0 195.7627 1.7502 199.0623 0.0000 5 3 0 56.8385 1.0165 -52.5907 0.0000 6 3 0 109.6739 1.0204 114.2265 0.0000 7 3 0 54.0568 1.0711 53.1670 0.0000 8 3 0 112.3763 1.4526 112.2632 0.0000 9 3 0 46.2812 1.2948 46.3955 0.0000 10 3 0 53.0239 1.5155 51.9012 0.0000 11 3 0 16.5220 3.5364 20.0666 0.0000 12 3 0 18.8258 3.3736 21.5328 0.0000 13 3 0 36.0015 2.5018 -37.4825 0.0000 14 3 0 59.1627 2.1059 57.9647 0.0000 15 3 0 0.0000 10.5981 4.1237 0.0000 16 3 0 55.4817 2.4479 57.7646 0.0000 17 3 0 16.8011 8.6947 12.8616 0.0000 18 3 0 55.9185 2.9506 52.8199 0.0000 0 4 0 153.6062 1.5708 154.9086 0.0000 1 4 0 7.2045 3.7401 6.1620 0.0000 2 4 0 121.8749 1.2934 122.4777 0.0000 3 4 0 109.6920 0.8915 -111.0606 0.0000 4 4 0 35.6034 1.1226 35.9903 0.0000 5 4 0 31.4875 1.1809 -30.2919 0.0000 6 4 0 41.4677 1.1085 41.0705 0.0000 7 4 0 26.2600 1.8171 25.2837 0.0000 8 4 0 85.8883 1.2747 86.5512 0.0000 9 4 0 15.1009 3.6738 16.9102 0.0000 10 4 0 83.0893 1.4175 81.8721 0.0000 11 4 0 7.1772 6.8780 -4.9257 0.0000 12 4 0 85.8752 1.6708 88.8985 0.0000 13 4 0 29.4474 4.3606 -30.9543 0.0000 14 4 0 54.7311 3.9009 52.1800 0.0000 15 4 0 3.5512 8.1305 -10.2060 0.0000 16 4 0 23.2980 4.8704 24.1505 0.0000 17 4 0 23.8121 5.2973 15.6981 0.0000 18 4 0 41.3892 7.9551 27.2518 0.0000 0 5 0 138.6962 1.5204 145.9690 0.0000 1 5 0 8.3989 3.3445 7.0120 0.0000 2 5 0 156.0844 1.2007 157.1084 0.0000 3 5 0 32.4839 1.0691 30.5781 0.0000 4 5 0 41.2280 1.1707 42.4086 0.0000 5 5 0 38.1926 1.3074 37.6642 0.0000 6 5 0 34.2505 1.8047 32.7481 0.0000 7 5 0 8.8853 5.1438 5.0459 0.0000 8 5 0 83.6801 1.1475 83.0406 0.0000 9 5 0 25.1595 2.0611 -24.9814 0.0000 10 5 0 98.3290 1.3216 98.0508 0.0000 11 5 0 0.0000 7.1866 8.4813 0.0000 12 5 0 87.3171 1.7874 88.4084 0.0000 13 5 0 9.3591 7.6067 10.7224 0.0000 14 5 0 46.9067 2.7583 46.9996 0.0000 15 5 0 15.0831 7.9118 9.9097 0.0000 16 5 0 23.3562 7.7941 22.5889 0.0000 0 6 0 66.2063 1.3938 65.8141 0.0000 1 6 0 35.5031 1.3039 36.9144 0.0000 2 6 0 49.3276 1.1838 49.3126 0.0000 3 6 0 59.8196 1.0895 60.1078 0.0000 4 6 0 66.2366 1.2782 67.1977 0.0000 5 6 0 45.8036 1.4691 45.0230 0.0000 6 6 0 69.6872 1.2958 70.7454 0.0000 7 6 0 35.8352 2.1783 -35.8728 0.0000 8 6 0 66.0532 1.3945 66.1689 0.0000 9 6 0 28.5075 2.0128 -28.1067 0.0000 10 6 0 52.0278 1.5340 49.2661 0.0000 11 6 0 6.4256 6.6699 -1.9723 0.0000 12 6 0 61.4934 1.8526 61.6246 0.0000 13 6 0 34.0848 2.8324 33.9181 0.0000 14 6 0 44.4077 2.8411 42.9389 0.0000 15 6 0 25.9391 7.0635 22.6559 0.0000 16 6 0 39.9827 5.1699 38.2804 0.0000 0 7 0 9.3571 6.6331 9.2709 0.0000 1 7 0 6.0832 5.3725 10.7194 0.0000 2 7 0 54.6227 1.4117 54.1902 0.0000 3 7 0 28.8682 1.9899 30.7528 0.0000 4 7 0 113.1578 1.3318 116.3465 0.0000 5 7 0 0.0000 6.4087 -2.2325 0.0000 6 7 0 133.9891 1.6027 134.9195 0.0000 7 7 0 18.2837 3.3191 16.0104 0.0000 8 7 0 74.9456 1.4511 74.3925 0.0000 9 7 0 8.7328 6.7671 -1.2048 0.0000 10 7 0 11.3376 8.0724 7.7457 0.0000 11 7 0 7.7546 7.4313 5.7797 0.0000 12 7 0 26.3525 3.5771 27.4181 0.0000 13 7 0 0.0000 8.2314 -0.7342 0.0000 14 7 0 45.0858 3.0579 42.2010 0.0000 15 7 0 3.6069 12.7323 7.8253 0.0000 0 8 0 4.1808 9.2255 -3.5031 0.0000 1 8 0 9.8761 8.0659 -2.9015 0.0000 2 8 0 56.2972 1.5145 57.7205 0.0000 3 8 0 12.8081 4.3962 -10.6898 0.0000 4 8 0 61.3972 1.5420 65.1322 0.0000 5 8 0 14.2048 4.2069 14.3904 0.0000 6 8 0 95.0523 1.4429 95.5523 0.0000 7 8 0 27.1078 2.5543 29.7509 0.0000 8 8 0 49.2864 1.9404 47.2590 0.0000 9 8 0 31.7072 2.6962 31.1991 0.0000 10 8 0 31.0491 2.8253 25.5536 0.0000 11 8 0 11.1196 7.5832 2.5428 0.0000 12 8 0 28.9364 5.1953 32.5660 0.0000 13 8 0 12.1490 8.4307 -7.9781 0.0000 14 8 0 30.6911 7.9547 36.5411 0.0000 0 9 0 78.8266 2.6753 78.3786 0.0000 1 9 0 14.6558 5.4600 -10.8308 0.0000 2 9 0 56.6721 2.1898 57.0166 0.0000 3 9 0 21.1014 4.0426 -13.5702 0.0000 4 9 0 56.8659 1.6977 56.2476 0.0000 5 9 0 8.3983 7.4521 -0.2794 0.0000 6 9 0 36.6438 2.8915 30.9154 0.0000 7 9 0 12.7554 5.6014 9.0563 0.0000 8 9 0 31.3950 2.8179 28.0204 0.0000 9 9 0 23.7631 4.1435 23.8093 0.0000 10 9 0 44.6739 2.4937 47.2460 0.0000 11 9 0 15.4796 11.3665 9.3488 0.0000 12 9 0 44.3387 3.1233 49.9242 0.0000 13 9 0 13.0135 10.5705 -6.9235 0.0000 0 10 0 38.4586 9.5898 42.8900 0.0000 1 10 0 19.9091 4.7125 18.2205 0.0000 2 10 0 55.3993 2.4197 56.5641 0.0000 3 10 0 33.3484 3.3152 30.9389 0.0000 4 10 0 49.1912 2.7034 43.9754 0.0000 5 10 0 15.4591 6.3626 10.4490 0.0000 6 10 0 22.9761 4.9248 19.7081 0.0000 7 10 0 9.9831 7.8256 -8.3699 0.0000 8 10 0 28.3051 4.2406 29.9684 0.0000 9 10 0 7.5573 7.9227 -2.6197 0.0000 10 10 0 54.2102 2.8689 53.7315 0.0000 11 10 0 1.8771 12.4098 2.5244 0.0000 0 11 0 21.6217 7.2823 19.5691 0.0000 1 11 0 2.6607 8.1273 0.7320 0.0000 2 11 0 24.2180 4.4511 28.4668 0.0000 3 11 0 24.7071 5.7515 27.6481 0.0000 4 11 0 39.6363 3.4638 39.1172 0.0000 5 11 0 7.2829 9.1913 5.2435 0.0000 6 11 0 40.7341 3.6688 40.6219 0.0000 7 11 0 11.0151 9.1787 -10.5815 0.0000 8 11 0 19.4764 12.6174 31.5377 0.0000 9 11 0 18.3000 13.9474 -4.2302 0.0000 1 12 0 9.2567 12.4099 -6.2477 0.0000 2 12 0 22.0303 13.0849 21.0160 0.0000 -17 0 1 3.6796 10.9237 33.1664 0.0000 -15 0 1 61.5941 3.8621 59.2040 0.0000 -13 0 1 80.9341 2.8129 81.8683 0.0000 -11 0 1 148.1012 2.0451 146.9515 0.0000 -9 0 1 81.4964 1.2964 80.7021 0.0000 -7 0 1 41.3113 1.4796 43.2153 0.0000 -5 0 1 65.3846 1.5091 63.0640 0.0000 -3 0 1 41.7307 0.9017 40.6284 0.0000 -1 0 1 287.1418 14.6147 289.5125 0.0000 1 0 1 227.0307 2.1427 209.6557 0.0000 3 0 1 204.8259 2.8417 203.2075 0.0000 5 0 1 15.1753 2.1961 13.3736 0.0000 7 0 1 40.2898 1.3733 40.7233 0.0000 9 0 1 111.7056 1.4165 115.6395 0.0000 11 0 1 122.1836 2.1364 123.8226 0.0000 13 0 1 44.8423 2.5052 47.1060 0.0000 15 0 1 3.7664 7.9674 2.6586 0.0000 17 0 1 18.9913 10.2626 18.3350 0.0000 -18 1 1 11.8732 9.9229 14.1341 0.0000 -17 1 1 41.3848 3.6592 44.2100 0.0000 -16 1 1 24.5293 3.7823 -23.0457 0.0000 -15 1 1 52.4480 2.1494 52.8552 0.0000 -14 1 1 50.5533 2.5453 -48.1097 0.0000 -13 1 1 68.8321 1.5339 69.8592 0.0000 -12 1 1 5.8735 6.6978 2.1566 0.0000 -11 1 1 107.4892 1.2382 106.4633 0.0000 -10 1 1 66.6332 1.4701 65.8886 0.0000 -9 1 1 67.0016 1.2032 65.8954 0.0000 -8 1 1 55.9719 1.0304 55.4221 0.0000 -7 1 1 87.2130 1.0142 90.4272 0.0000 -6 1 1 22.7069 1.7586 22.3782 0.0000 -5 1 1 70.5967 0.8843 70.6747 0.0000 -4 1 1 75.2672 0.8302 -76.2795 0.0000 -3 1 1 91.9206 0.8008 96.0290 0.0000 -2 1 1 36.2352 0.7176 -38.1153 0.0000 -1 1 1 194.1297 1.2508 192.2603 0.0000 0 1 1 6.4359 1.8521 4.6732 0.0000 1 1 1 215.6421 1.6054 208.9349 0.0000 2 1 1 11.8846 1.2900 -10.6625 0.0000 3 1 1 206.9383 1.6854 208.5271 0.0000 4 1 1 199.4868 1.3063 198.1495 0.0000 5 1 1 112.1281 1.1476 113.4899 0.0000 6 1 1 33.5986 0.9759 -33.0455 0.0000 7 1 1 80.0880 0.8523 80.7229 0.0000 8 1 1 100.9487 0.9262 -99.4615 0.0000 9 1 1 125.2534 1.0453 125.5548 0.0000 10 1 1 13.5417 2.5763 14.6840 0.0000 11 1 1 110.8353 1.1642 112.1563 0.0000 12 1 1 8.9390 5.0053 9.4065 0.0000 13 1 1 94.5905 1.6887 94.1392 0.0000 14 1 1 27.0898 2.8822 25.7609 0.0000 15 1 1 31.4272 3.1550 27.1343 0.0000 16 1 1 10.1336 8.6349 1.6837 0.0000 17 1 1 43.5512 3.0360 41.4479 0.0000 18 1 1 6.8177 10.5719 -10.8488 0.0000 -19 2 1 44.7258 7.8060 46.8444 0.0000 -18 2 1 0.0000 9.0975 9.1862 0.0000 -17 2 1 63.6819 2.3264 62.9554 0.0000 -16 2 1 20.8840 4.6856 -17.2718 0.0000 -15 2 1 69.8048 2.0277 69.7151 0.0000 -14 2 1 19.0984 4.2189 -23.7257 0.0000 -13 2 1 48.5310 1.9909 47.4866 0.0000 -12 2 1 18.9426 4.3729 -21.2770 0.0000 -11 2 1 33.2190 1.7733 31.0012 0.0000 -10 2 1 29.5944 1.6789 32.1664 0.0000 -9 2 1 75.6830 1.1245 76.8999 0.0000 -8 2 1 24.1498 1.6322 -22.6722 0.0000 -7 2 1 156.5818 1.4789 162.0391 0.0000 -6 2 1 8.9981 3.3393 -5.7607 0.0000 -5 2 1 174.3924 1.3444 179.4290 0.0000 -4 2 1 26.3761 1.0878 -25.9611 0.0000 -3 2 1 39.7960 0.7273 39.2239 0.0000 -2 2 1 21.2705 0.8771 19.6585 0.0000 -1 2 1 49.9984 0.8054 -45.9800 0.0000 0 2 1 37.0050 0.6925 -33.4889 0.0000 1 2 1 128.3810 1.0955 125.7971 0.0000 2 2 1 175.9453 1.4895 -173.7752 0.0000 3 2 1 310.7647 2.8125 299.9999 0.0000 4 2 1 84.8550 1.1265 84.1421 0.0000 5 2 1 198.5210 2.8225 199.2356 0.0000 6 2 1 49.2916 1.0290 -46.8658 0.0000 7 2 1 138.5085 1.1280 142.5776 0.0000 8 2 1 19.7962 1.8713 -20.5400 0.0000 9 2 1 37.6289 1.4783 36.3065 0.0000 10 2 1 14.3148 3.0210 14.5691 0.0000 11 2 1 4.9428 6.0287 3.4139 0.0000 12 2 1 20.2904 4.1099 19.6521 0.0000 13 2 1 50.2602 2.0834 51.0072 0.0000 14 2 1 22.0133 3.9880 20.5158 0.0000 15 2 1 69.9958 1.9756 71.3719 0.0000 16 2 1 13.3330 8.2928 5.5887 0.0000 17 2 1 57.5653 2.6438 56.3455 0.0000 18 2 1 0.0000 8.4757 -10.0342 0.0000 19 2 1 39.5103 7.5054 33.4008 0.0000 -18 3 1 18.4519 6.3901 -19.0910 0.0000 -17 3 1 48.2320 2.8717 48.9693 0.0000 -16 3 1 10.5025 8.0304 -9.1716 0.0000 -15 3 1 61.2869 2.2319 62.2240 0.0000 -14 3 1 26.5784 6.4673 25.3133 0.0000 -13 3 1 37.6277 2.6465 34.7214 0.0000 -12 3 1 28.5016 3.7698 24.2050 0.0000 -11 3 1 53.7074 1.5660 52.8450 0.0000 -10 3 1 2.5979 5.7948 -1.9119 0.0000 -9 3 1 79.6839 1.2395 81.7189 0.0000 -8 3 1 64.1548 1.0922 -64.8653 0.0000 -7 3 1 156.9711 2.1374 161.1645 0.0000 -6 3 1 19.1441 2.0846 18.8035 0.0000 -5 3 1 100.8176 0.8715 105.5350 0.0000 -4 3 1 56.7219 0.8327 55.2645 0.0000 -3 3 1 68.9892 0.8141 69.1179 0.0000 -2 3 1 91.8403 0.9787 90.8016 0.0000 -1 3 1 50.0862 0.7928 51.6177 0.0000 0 3 1 75.9779 0.9694 79.2782 0.0000 1 3 1 17.0105 1.4426 -15.4091 0.0000 2 3 1 135.0698 1.7520 -136.4696 0.0000 3 3 1 211.3720 1.4744 215.4418 0.0000 4 3 1 11.1682 1.8497 -10.5033 0.0000 5 3 1 171.1203 1.4179 179.3283 0.0000 6 3 1 98.5603 0.9774 99.4182 0.0000 7 3 1 120.3807 1.5031 121.3173 0.0000 8 3 1 53.7990 1.2539 54.6986 0.0000 9 3 1 58.6198 1.5212 57.8913 0.0000 10 3 1 11.8340 4.2233 14.5921 0.0000 11 3 1 53.0382 1.6754 54.6824 0.0000 12 3 1 42.4541 2.7081 -40.2652 0.0000 13 3 1 64.1580 1.9651 64.2316 0.0000 14 3 1 17.4304 6.2488 -21.8738 0.0000 15 3 1 66.0774 2.1887 63.0520 0.0000 16 3 1 0.0000 11.4892 1.5038 0.0000 17 3 1 39.3460 4.1681 43.1211 0.0000 18 3 1 13.1693 9.1035 15.3699 0.0000 -18 4 1 35.7623 7.9243 -28.2238 0.0000 -17 4 1 33.8273 3.8350 30.2792 0.0000 -16 4 1 12.9564 9.4328 3.4377 0.0000 -15 4 1 51.5831 2.5782 49.0201 0.0000 -14 4 1 12.1227 7.6618 12.1417 0.0000 -13 4 1 68.4490 2.0014 65.9363 0.0000 -12 4 1 10.0954 6.8951 -0.2113 0.0000 -11 4 1 79.4193 1.5094 79.4674 0.0000 -10 4 1 22.0671 2.9263 -19.2480 0.0000 -9 4 1 86.7558 1.5211 85.8765 0.0000 -8 4 1 88.5045 1.1527 -87.2104 0.0000 -7 4 1 43.2851 1.0741 43.2381 0.0000 -6 4 1 37.8955 1.1364 -37.5336 0.0000 -5 4 1 36.3613 1.2505 39.5144 0.0000 -4 4 1 93.2973 0.9278 91.8534 0.0000 -3 4 1 99.5140 0.8710 100.9194 0.0000 -2 4 1 9.1982 2.5523 10.6018 0.0000 -1 4 1 148.2855 1.4541 151.7660 0.0000 0 4 1 5.9005 4.2454 7.2439 0.0000 1 4 1 140.7208 1.2529 142.7139 0.0000 2 4 1 131.4037 1.0544 -134.4310 0.0000 3 4 1 101.7573 0.9188 102.7389 0.0000 4 4 1 97.4256 0.9520 -95.2367 0.0000 5 4 1 121.6806 1.1166 121.1367 0.0000 6 4 1 55.1631 1.0432 53.7902 0.0000 7 4 1 106.6123 1.7330 108.9450 0.0000 8 4 1 91.1257 1.2919 93.3211 0.0000 9 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