#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/50/2205084.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_2205084_Fobs loop_ _publ_author_name 'Deng, Robert M. K.' 'Dillon, Keith B.' 'Goeta, Andr\'es E.' 'Thompson, Amber L.' _publ_section_title ; 1,1,3,3-Tetraphenyl-1,2,3-triphosphenium tetrachloroaluminate dichloromethane solvate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m296 _journal_page_last m298 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.645 _cell_angle_beta 78.207 _cell_angle_gamma 77.390 _cell_length_a 9.4446 _cell_length_b 12.4158 _cell_length_c 15.0802 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.7502 _[local]_cod_data_source_file hg6130Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'I in P-1' _shelx_refln_list_code 3 _shelx_f_calc_maximum 158.22 #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 59.1476 0.3285 -58.2480 0.0000 2 0 0 37.5100 0.1785 -37.3241 0.0000 3 0 0 40.1815 0.2258 -40.5441 0.0000 4 0 0 19.9601 0.1515 18.3297 0.0000 5 0 0 63.2425 0.3374 -63.1809 0.0000 6 0 0 0.6792 0.7739 1.1943 0.0000 7 0 0 10.4314 0.3622 10.6214 0.0000 8 0 0 24.2954 0.2051 24.3475 0.0000 9 0 0 2.3789 0.7276 1.7729 0.0000 10 0 0 1.5038 1.1241 1.3488 0.0000 11 0 0 1.6770 1.1977 -0.6294 0.0000 12 0 0 4.7523 0.6071 5.5950 0.0000 -11 1 0 8.2856 0.4897 8.0640 0.0000 -10 1 0 9.3607 0.4355 9.3589 0.0000 -9 1 0 22.3996 0.3656 -22.2050 0.0000 -8 1 0 12.0897 0.3556 12.3302 0.0000 -7 1 0 5.9962 0.4253 6.9019 0.0000 -6 1 0 10.2526 0.4058 -11.8026 0.0000 -5 1 0 26.4219 0.2952 -26.8436 0.0000 -4 1 0 59.2641 0.2580 -56.6596 0.0000 -3 1 0 13.0031 0.1844 10.9580 0.0000 -2 1 0 11.5040 0.0946 -12.0456 0.0000 0 1 0 45.0534 0.3534 -45.9517 0.0000 1 1 0 5.5887 0.1475 6.1505 0.0000 2 1 0 53.1243 0.2020 -52.5189 0.0000 3 1 0 4.4342 0.2183 4.2210 0.0000 4 1 0 0.5736 0.6143 -0.3336 0.0000 5 1 0 19.8174 0.3870 -19.2803 0.0000 6 1 0 2.2554 0.3714 -0.7716 0.0000 7 1 0 34.3651 0.3491 34.6735 0.0000 8 1 0 15.3103 0.2048 -16.1645 0.0000 9 1 0 12.0348 0.3820 -12.5147 0.0000 10 1 0 19.3106 0.3884 19.1014 0.0000 11 1 0 6.4632 0.5097 -5.5194 0.0000 12 1 0 10.5396 0.4751 -10.0558 0.0000 -11 2 0 2.7905 0.8204 -2.5844 0.0000 -10 2 0 20.3432 0.3889 -19.1816 0.0000 -9 2 0 30.3357 0.3865 30.8793 0.0000 -8 2 0 25.8013 0.3535 -25.7181 0.0000 -7 2 0 10.7184 0.3438 10.5821 0.0000 -6 2 0 30.6032 0.3296 -31.4183 0.0000 -5 2 0 16.6477 0.2750 17.0655 0.0000 -4 2 0 1.9059 0.6201 -1.6475 0.0000 -3 2 0 40.7655 0.1872 40.4795 0.0000 -2 2 0 122.8668 0.4455 -119.6657 0.0000 -1 2 0 61.1635 0.2054 60.5546 0.0000 0 2 0 16.1877 0.1049 -15.3750 0.0000 1 2 0 0.9415 0.2885 -0.2495 0.0000 2 2 0 58.9601 0.3132 58.8914 0.0000 4 2 0 66.3067 0.4915 -66.2876 0.0000 5 2 0 14.6902 0.1845 -15.3897 0.0000 6 2 0 4.7275 0.2345 -4.7004 0.0000 7 2 0 4.7703 0.4038 4.7182 0.0000 8 2 0 2.2909 0.4172 2.3071 0.0000 9 2 0 19.5593 0.3640 18.6354 0.0000 10 2 0 18.1719 0.3943 -19.2179 0.0000 11 2 0 13.9409 0.4246 14.2873 0.0000 12 2 0 1.4578 1.2249 -2.2422 0.0000 -11 3 0 5.2379 0.4202 5.6697 0.0000 -10 3 0 21.3510 0.3879 20.9439 0.0000 -9 3 0 23.8172 0.3689 -23.2322 0.0000 -8 3 0 32.9446 0.3757 32.7849 0.0000 -7 3 0 18.6373 0.3216 -18.5637 0.0000 -6 3 0 30.3169 0.3303 29.1036 0.0000 -5 3 0 51.6816 0.2862 -51.8777 0.0000 -4 3 0 68.0068 0.3562 67.4934 0.0000 -3 3 0 46.1810 0.2135 -46.1529 0.0000 -2 3 0 4.4690 0.1432 -4.1250 0.0000 -1 3 0 16.8174 0.1208 15.8151 0.0000 0 3 0 6.4927 0.2210 6.7457 0.0000 1 3 0 53.7156 0.2043 54.6650 0.0000 2 3 0 5.2045 0.2575 6.1866 0.0000 3 3 0 3.3370 0.2307 -3.9423 0.0000 5 3 0 40.1964 0.3482 -40.1150 0.0000 6 3 0 33.3657 0.2669 32.9267 0.0000 7 3 0 20.9218 0.2189 21.9223 0.0000 8 3 0 14.6097 0.2250 14.8783 0.0000 9 3 0 0.0000 0.7972 -1.4368 0.0000 10 3 0 7.0452 0.4967 5.9324 0.0000 11 3 0 18.6544 0.4211 -19.3725 0.0000 12 3 0 9.2166 0.4968 -8.7868 0.0000 -11 4 0 4.4253 0.4646 4.7037 0.0000 -10 4 0 10.0580 0.3201 10.6852 0.0000 -9 4 0 12.0473 0.2849 12.9337 0.0000 -8 4 0 44.6679 0.4657 -44.4118 0.0000 -7 4 0 11.8661 0.2545 11.6139 0.0000 -6 4 0 43.5543 0.6919 -43.3706 0.0000 -5 4 0 9.4685 0.1595 9.6803 0.0000 -4 4 0 59.3445 0.2648 58.0324 0.0000 -3 4 0 16.1186 0.1411 17.8640 0.0000 -2 4 0 4.6712 0.2521 -5.1031 0.0000 -1 4 0 10.7935 0.1372 11.1677 0.0000 0 4 0 16.2292 0.1297 16.3063 0.0000 1 4 0 90.5024 0.3251 -90.1542 0.0000 2 4 0 33.1647 0.1512 -33.3589 0.0000 3 4 0 2.4216 0.3368 1.8261 0.0000 4 4 0 26.7807 0.2502 26.8563 0.0000 5 4 0 20.4039 0.2363 21.4049 0.0000 6 4 0 19.5649 0.2902 19.7977 0.0000 7 4 0 11.6403 0.2334 -10.6476 0.0000 8 4 0 0.0000 0.7851 -0.6547 0.0000 9 4 0 15.3104 0.2435 -15.9773 0.0000 10 4 0 29.9447 0.4214 -30.7247 0.0000 11 4 0 19.7999 0.4277 19.3868 0.0000 12 4 0 16.3339 0.4513 -15.8092 0.0000 -10 5 0 29.0832 0.3041 -27.8674 0.0000 -9 5 0 14.8055 0.2808 -14.6855 0.0000 -8 5 0 4.7351 0.3617 5.5418 0.0000 -7 5 0 8.9317 0.2831 -9.0115 0.0000 -6 5 0 33.8000 0.3179 -34.9043 0.0000 -5 5 0 32.2707 0.2006 32.3399 0.0000 -4 5 0 40.5994 0.2061 41.0232 0.0000 -3 5 0 7.8554 0.1713 -7.4462 0.0000 -2 5 0 7.0703 0.1823 -6.5060 0.0000 -1 5 0 39.2667 0.2084 38.1639 0.0000 0 5 0 39.4055 0.1937 -38.5499 0.0000 1 5 0 74.9634 0.2762 -74.1759 0.0000 2 5 0 10.7337 0.1412 -13.4578 0.0000 3 5 0 78.3336 0.4378 80.1459 0.0000 4 5 0 49.2438 0.2937 48.0415 0.0000 5 5 0 4.3464 0.2755 -5.2925 0.0000 6 5 0 1.4691 0.7982 1.7672 0.0000 7 5 0 14.7327 0.3146 15.0253 0.0000 8 5 0 2.2725 0.6552 1.6609 0.0000 9 5 0 13.6125 0.2559 -14.0630 0.0000 10 5 0 38.9357 0.2994 38.2017 0.0000 11 5 0 20.5081 0.4320 -21.0665 0.0000 12 5 0 19.2441 0.4575 18.4389 0.0000 -10 6 0 14.0252 0.3145 13.8816 0.0000 -9 6 0 1.4586 0.9610 1.4805 0.0000 -8 6 0 23.0647 0.2694 23.4249 0.0000 -7 6 0 3.6734 0.4535 -3.7891 0.0000 -6 6 0 25.5428 0.5615 -25.3644 0.0000 -5 6 0 11.6868 0.1719 -12.4327 0.0000 -4 6 0 2.1470 0.3134 -1.1725 0.0000 -3 6 0 5.2014 0.1866 6.3169 0.0000 -2 6 0 22.1075 0.1602 -20.4898 0.0000 -1 6 0 51.6932 0.2392 52.6502 0.0000 0 6 0 52.8196 0.2430 -52.7095 0.0000 1 6 0 53.5510 0.3556 -54.4744 0.0000 2 6 0 54.0524 0.2178 52.6356 0.0000 3 6 0 1.0942 0.7745 1.2536 0.0000 4 6 0 32.2253 0.2450 -31.4428 0.0000 5 6 0 0.7035 0.7670 1.0078 0.0000 6 6 0 8.9347 0.3958 9.2256 0.0000 7 6 0 10.0446 0.3558 -10.6080 0.0000 8 6 0 19.5702 0.2868 -19.0827 0.0000 9 6 0 15.1256 0.2649 15.7768 0.0000 10 6 0 3.7183 0.5431 -2.8074 0.0000 11 6 0 0.0000 1.1867 -0.2717 0.0000 12 6 0 33.0143 0.4820 -32.9467 0.0000 -9 7 0 10.9083 0.3105 10.6576 0.0000 -8 7 0 5.5316 0.3516 6.0043 0.0000 -7 7 0 29.8673 0.2725 -30.3293 0.0000 -6 7 0 11.3543 0.3065 11.2231 0.0000 -5 7 0 19.8596 0.2672 20.3765 0.0000 -4 7 0 0.4443 0.6707 1.1610 0.0000 -3 7 0 13.7384 0.1667 14.0912 0.0000 -2 7 0 48.0392 0.4687 48.5870 0.0000 -1 7 0 37.9852 0.2023 -36.7732 0.0000 0 7 0 53.3307 0.2171 -52.6834 0.0000 1 7 0 32.1693 0.1651 -33.3650 0.0000 2 7 0 18.2300 0.1481 -19.5818 0.0000 3 7 0 31.2117 0.2475 30.0976 0.0000 4 7 0 6.1689 0.3069 -6.7232 0.0000 5 7 0 26.4989 0.3027 26.7372 0.0000 6 7 0 29.8075 0.2611 29.6771 0.0000 7 7 0 27.1892 0.3621 28.1625 0.0000 8 7 0 45.1123 0.4386 -44.5737 0.0000 9 7 0 7.1862 0.3330 -7.1316 0.0000 10 7 0 4.3620 0.3991 -3.5775 0.0000 11 7 0 6.1618 0.5619 -6.2722 0.0000 -9 8 0 14.5068 0.4606 -14.3630 0.0000 -8 8 0 3.6839 0.4477 -4.0636 0.0000 -7 8 0 9.0879 0.2925 9.4112 0.0000 -6 8 0 7.2561 0.3591 7.4172 0.0000 -5 8 0 11.2684 0.1626 11.5649 0.0000 -4 8 0 19.7948 0.1625 20.5007 0.0000 -3 8 0 36.9402 0.1817 -35.7386 0.0000 -2 8 0 0.7902 0.6231 -0.9934 0.0000 -1 8 0 8.2230 0.1716 -8.2929 0.0000 0 8 0 12.7496 0.1534 -13.5176 0.0000 1 8 0 9.6872 0.1975 -10.4626 0.0000 2 8 0 50.0196 0.2163 49.8268 0.0000 3 8 0 61.3105 0.2909 -61.7103 0.0000 4 8 0 69.7701 0.3954 69.0232 0.0000 5 8 0 24.2719 0.2548 24.6371 0.0000 6 8 0 19.7568 0.3467 19.9819 0.0000 7 8 0 56.3593 0.3562 -56.2286 0.0000 8 8 0 4.0560 0.5599 4.1619 0.0000 9 8 0 23.7436 0.2849 -23.0731 0.0000 10 8 0 10.4724 0.3163 10.7116 0.0000 11 8 0 3.9592 0.5571 -4.3463 0.0000 -8 9 0 6.5543 0.5538 6.8754 0.0000 -7 9 0 10.6789 0.4636 10.4524 0.0000 -6 9 0 18.2799 0.2569 18.0088 0.0000 -5 9 0 10.5750 0.1725 11.0605 0.0000 -4 9 0 29.9213 0.1750 -29.7918 0.0000 -3 9 0 20.7744 0.1629 -21.1430 0.0000 -2 9 0 15.6796 0.1588 15.3035 0.0000 -1 9 0 17.8849 0.1573 17.1135 0.0000 0 9 0 10.7324 0.1885 10.4948 0.0000 1 9 0 24.8464 0.2866 -25.6249 0.0000 2 9 0 18.0931 0.2064 -17.7380 0.0000 3 9 0 48.1819 0.2941 48.0432 0.0000 4 9 0 42.0505 0.3209 -41.8455 0.0000 5 9 0 23.1863 0.2653 22.6647 0.0000 6 9 0 15.1786 0.2709 -14.3090 0.0000 7 9 0 7.1203 0.3417 7.4353 0.0000 8 9 0 14.4797 0.3959 -14.0218 0.0000 9 9 0 30.9087 0.4191 30.5646 0.0000 10 9 0 12.5503 0.7534 -11.8231 0.0000 11 9 0 0.4619 1.3379 0.4643 0.0000 -8 10 0 10.4365 0.5083 10.6368 0.0000 -7 10 0 3.9337 0.6908 -2.9599 0.0000 -6 10 0 33.6730 0.4494 -33.2984 0.0000 -5 10 0 24.6841 0.2576 23.9002 0.0000 -4 10 0 1.6499 0.4595 -2.1479 0.0000 -3 10 0 3.3655 0.2658 3.8782 0.0000 -2 10 0 27.5454 0.2146 -27.6223 0.0000 -1 10 0 35.5103 0.2329 35.0231 0.0000 0 10 0 52.7347 0.2769 -53.7585 0.0000 1 10 0 20.2209 0.2178 20.3808 0.0000 2 10 0 11.7844 0.3058 -12.5882 0.0000 3 10 0 19.6752 0.2112 20.5760 0.0000 4 10 0 9.2936 0.3043 -9.1785 0.0000 5 10 0 5.7369 0.4039 6.2450 0.0000 6 10 0 11.2573 0.2975 11.5855 0.0000 7 10 0 12.1643 0.3489 12.5063 0.0000 8 10 0 6.2362 0.5223 -6.6039 0.0000 9 10 0 2.0063 1.0855 -2.0526 0.0000 10 10 0 0.6873 1.0381 -1.0960 0.0000 -7 11 0 9.3648 0.5207 -8.6772 0.0000 -6 11 0 34.8307 0.4665 34.5081 0.0000 -5 11 0 3.6154 0.6899 3.2166 0.0000 -4 11 0 2.2294 0.3831 1.8343 0.0000 -3 11 0 27.7818 0.2083 -27.5894 0.0000 -2 11 0 25.1596 0.1797 25.8100 0.0000 -1 11 0 44.0734 0.2146 -44.4658 0.0000 0 11 0 17.9895 0.1760 17.4221 0.0000 1 11 0 3.8931 0.2836 3.3196 0.0000 2 11 0 52.5046 0.2383 52.5821 0.0000 3 11 0 32.7904 0.2559 -32.2258 0.0000 4 11 0 27.8256 0.2885 -27.7352 0.0000 5 11 0 7.4716 0.3443 -7.0298 0.0000 6 11 0 19.1979 0.2931 19.4177 0.0000 7 11 0 34.8029 0.3200 -34.9881 0.0000 8 11 0 4.3410 0.6432 3.8047 0.0000 9 11 0 5.9768 0.5637 5.7593 0.0000 10 11 0 7.0341 0.3947 6.4993 0.0000 -6 12 0 12.1411 0.4814 11.9747 0.0000 -5 12 0 0.8062 1.2303 -0.7892 0.0000 -4 12 0 19.0209 0.2360 -19.8758 0.0000 -3 12 0 14.6953 0.2270 -15.4315 0.0000 -2 12 0 2.6503 0.3570 2.5524 0.0000 -1 12 0 7.3628 0.2243 7.7166 0.0000 0 12 0 4.2757 0.2634 -3.8853 0.0000 1 12 0 54.2847 0.2466 53.5358 0.0000 2 12 0 8.6616 0.2216 8.9565 0.0000 3 12 0 28.7473 0.2385 -28.7971 0.0000 4 12 0 7.5502 0.3582 -6.9671 0.0000 5 12 0 0.8408 0.9835 -1.0929 0.0000 6 12 0 11.5280 0.3270 -11.6409 0.0000 7 12 0 11.3334 0.3354 -11.8747 0.0000 8 12 0 13.1531 0.4571 13.2866 0.0000 9 12 0 7.6427 0.5431 8.0259 0.0000 -5 13 0 1.4958 1.3030 2.4956 0.0000 -4 13 0 16.0999 0.4451 -16.3023 0.0000 -3 13 0 16.2558 0.3461 14.9026 0.0000 -2 13 0 3.6747 0.3862 3.0837 0.0000 -1 13 0 5.1685 0.2532 -4.8742 0.0000 0 13 0 0.0000 0.8782 1.3493 0.0000 1 13 0 0.6044 0.7685 0.8158 0.0000 2 13 0 0.0000 0.7762 1.4495 0.0000 3 13 0 0.0735 0.8869 0.9029 0.0000 4 13 0 6.9446 0.3743 -6.5731 0.0000 5 13 0 10.2737 0.3420 10.2549 0.0000 6 13 0 16.5082 0.6117 -16.7134 0.0000 7 13 0 3.1337 0.6069 -3.1643 0.0000 8 13 0 10.7934 0.4967 11.0103 0.0000 -3 14 0 4.8026 0.3660 -5.1808 0.0000 -2 14 0 4.8601 0.3495 4.9144 0.0000 -1 14 0 15.4107 0.2471 -15.3405 0.0000 0 14 0 7.0826 0.2949 -6.5490 0.0000 1 14 0 20.4758 0.2030 20.6786 0.0000 2 14 0 7.0873 0.4603 7.1500 0.0000 3 14 0 3.0063 0.4665 -3.2305 0.0000 4 14 0 15.1046 0.4763 14.7083 0.0000 5 14 0 19.4336 0.3232 -18.9872 0.0000 6 14 0 13.1567 0.3458 -13.3504 0.0000 7 14 0 5.8472 0.4546 5.4248 0.0000 -1 15 0 8.4843 0.3001 8.4043 0.0000 0 15 0 0.6653 0.9173 1.5557 0.0000 1 15 0 3.6303 0.4265 -2.7322 0.0000 2 15 0 11.7500 0.2757 12.0669 0.0000 3 15 0 19.4362 0.2614 -18.7433 0.0000 4 15 0 13.3080 0.3431 -13.5093 0.0000 5 15 0 0.0000 1.0495 0.8521 0.0000 -4 -15 1 7.4141 0.4099 8.2517 0.0000 -3 -15 1 14.1523 0.3486 -13.7191 0.0000 -2 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