#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/19/2011952.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_2011952_Fobs loop_ _publ_author_name 'Gardberg, Anna S.' 'Ibers, James A.' _publ_section_title ; trans-Bis(hexafluoroantimonato)(phthalocyaninato)copper(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 528 _journal_page_last 529 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.528 _cell_angle_beta 101.917 _cell_angle_gamma 99.127 _cell_length_a 8.5964 _cell_length_b 9.1501 _cell_length_c 10.7236 _exptl_crystal_F_000 503.00 _reflns_d_resolution_high 0.8380 _[local]_cod_data_source_file da1164Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' chopped in P-1' _shelx_refln_list_code 3 _shelx_f_calc_maximum 232.43 #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 0 127.0796 0.7472 116.7256 0.0000 2 0 0 146.1130 2.7887 138.8549 0.0000 3 0 0 139.9905 4.2720 132.8730 0.0000 4 0 0 95.2179 2.2073 94.1400 0.0000 5 0 0 116.3328 1.5580 110.0850 0.0000 6 0 0 77.3072 1.9200 75.2065 0.0000 7 0 0 56.6614 1.9582 57.5220 0.0000 8 0 0 35.9978 2.7245 35.6194 0.0000 9 0 0 35.4179 2.7617 36.7496 0.0000 -9 1 0 9.1491 7.0374 -11.1898 0.0000 -8 1 0 0.0000 6.6640 -4.2419 0.0000 -7 1 0 19.2314 3.5258 20.3702 0.0000 -6 1 0 0.0000 6.7940 6.9694 0.0000 -5 1 0 0.0000 5.9059 -4.2912 0.0000 -4 1 0 35.1495 1.8002 -29.6864 0.0000 -3 1 0 6.4435 4.9870 3.3237 0.0000 -2 1 0 15.8894 2.4226 -12.7690 0.0000 -1 1 0 17.2383 1.6624 16.5239 0.0000 0 1 0 43.6849 0.6712 46.8514 0.0000 1 1 0 0.0000 3.4725 3.5917 0.0000 2 1 0 7.8896 3.6943 10.2949 0.0000 3 1 0 3.9044 4.5615 -2.9913 0.0000 4 1 0 3.1022 4.8403 5.2156 0.0000 5 1 0 21.8988 2.5293 25.3366 0.0000 6 1 0 8.2924 6.0499 3.5387 0.0000 7 1 0 13.5746 4.6125 18.8345 0.0000 8 1 0 0.0000 7.8670 -1.6705 0.0000 9 1 0 4.3111 8.2666 8.1830 0.0000 -10 2 0 15.2399 5.9082 -19.6141 0.0000 -9 2 0 30.7088 3.6936 -29.9335 0.0000 -8 2 0 11.7379 6.0060 -17.0583 0.0000 -7 2 0 29.7115 2.8167 -27.0122 0.0000 -6 2 0 26.4274 2.7025 -25.9459 0.0000 -5 2 0 48.9716 1.9757 -52.0493 0.0000 -4 2 0 94.8607 2.5937 -95.6848 0.0000 -3 2 0 36.8946 1.4607 -36.2629 0.0000 -2 2 0 60.3981 1.5793 -62.6968 0.0000 -1 2 0 77.9397 1.1015 -78.8606 0.0000 0 2 0 110.1137 1.0854 -108.1049 0.0000 1 2 0 76.2945 2.2704 -77.0272 0.0000 2 2 0 3.4781 4.0861 3.6328 0.0000 3 2 0 35.3786 2.4046 -31.9975 0.0000 4 2 0 29.3371 1.6077 -27.6191 0.0000 5 2 0 31.5783 1.6197 -31.7744 0.0000 6 2 0 24.0962 2.5452 -26.1710 0.0000 7 2 0 15.3396 5.6325 -21.6629 0.0000 8 2 0 0.0000 7.7173 -12.6008 0.0000 9 2 0 0.0000 8.4904 -19.6864 0.0000 -9 3 0 23.8099 8.8018 29.5770 0.0000 -8 3 0 15.4591 7.2745 14.1175 0.0000 -7 3 0 22.9845 7.5480 26.2713 0.0000 -6 3 0 27.3464 5.2650 28.4061 0.0000 -5 3 0 59.8640 2.1137 60.1471 0.0000 -4 3 0 54.8625 1.6015 56.7310 0.0000 -3 3 0 60.3050 1.5355 63.0877 0.0000 -2 3 0 29.0263 1.4588 26.8047 0.0000 -1 3 0 54.6307 1.2940 56.5234 0.0000 0 3 0 51.6701 1.3626 52.6042 0.0000 1 3 0 47.8008 1.9194 49.7946 0.0000 2 3 0 59.2777 1.4772 58.9051 0.0000 3 3 0 49.7456 1.9483 48.9979 0.0000 4 3 0 38.6092 3.6949 38.9858 0.0000 5 3 0 33.9504 2.6529 33.6567 0.0000 6 3 0 27.7524 3.3496 27.4721 0.0000 7 3 0 21.1485 6.8183 20.6459 0.0000 8 3 0 18.3902 5.1886 19.3193 0.0000 9 3 0 19.9616 5.8787 27.9928 0.0000 -9 4 0 25.8017 11.9106 31.8738 0.0000 -8 4 0 14.1441 5.4757 18.2206 0.0000 -7 4 0 26.7819 11.0979 30.8855 0.0000 -6 4 0 42.7403 3.6492 39.3999 0.0000 -5 4 0 63.6953 2.0987 64.4803 0.0000 -4 4 0 99.9645 1.3392 100.4739 0.0000 -3 4 0 66.9389 2.1606 67.3726 0.0000 -2 4 0 73.6544 1.1371 74.9396 0.0000 -1 4 0 81.6870 1.3605 82.4551 0.0000 0 4 0 106.7515 1.4197 108.2959 0.0000 1 4 0 89.9520 1.9569 89.7875 0.0000 2 4 0 82.7257 1.4769 82.2170 0.0000 3 4 0 60.9886 2.3394 61.9479 0.0000 4 4 0 76.0491 1.9393 75.9723 0.0000 5 4 0 42.9388 2.5278 41.2285 0.0000 6 4 0 63.9020 3.6945 61.8522 0.0000 7 4 0 30.9431 4.7892 37.2468 0.0000 8 4 0 25.0331 4.4617 32.4723 0.0000 -9 5 0 12.2501 6.6436 -18.9865 0.0000 -8 5 0 0.0000 7.0521 -10.7967 0.0000 -7 5 0 32.3933 3.2926 -35.0746 0.0000 -6 5 0 22.0053 4.2718 -25.1872 0.0000 -5 5 0 43.4332 2.3265 -44.6831 0.0000 -4 5 0 57.2054 1.5032 -55.4265 0.0000 -3 5 0 35.2323 2.0284 -34.3253 0.0000 -2 5 0 43.3952 1.4231 -42.9757 0.0000 -1 5 0 49.6715 1.7958 -51.0216 0.0000 0 5 0 66.5701 1.3179 -66.8101 0.0000 1 5 0 21.4652 3.1507 -19.5976 0.0000 2 5 0 39.3997 2.5735 -36.4331 0.0000 3 5 0 13.5745 6.4546 -15.0009 0.0000 4 5 0 20.6182 3.7328 -20.3172 0.0000 5 5 0 40.4455 2.6626 -40.9958 0.0000 6 5 0 0.0000 6.8920 -3.6381 0.0000 7 5 0 0.0000 9.3327 -6.1816 0.0000 -9 6 0 0.0000 8.0657 3.7267 0.0000 -8 6 0 9.5781 8.3581 -12.3168 0.0000 -7 6 0 0.0000 7.6765 -8.4768 0.0000 -6 6 0 13.1716 8.0910 -8.3676 0.0000 -5 6 0 35.0640 2.7350 -29.5135 0.0000 -4 6 0 35.9197 3.9235 -13.1569 0.0000 -3 6 0 31.8794 1.8627 -13.8259 0.0000 -2 6 0 35.7610 1.8044 -23.1203 0.0000 -1 6 0 38.2883 3.0122 -18.7311 0.0000 0 6 0 41.1790 6.4266 -26.4735 0.0000 1 6 0 13.7879 5.8627 2.7521 0.0000 2 6 0 21.8160 3.3740 -18.6124 0.0000 3 6 0 6.2400 6.9148 -3.2086 0.0000 4 6 0 2.9105 7.4900 -5.2786 0.0000 5 6 0 25.3337 5.3521 -25.7824 0.0000 6 6 0 0.0000 7.3463 -5.6587 0.0000 7 6 0 2.9300 7.4015 -3.6561 0.0000 -8 7 0 24.6404 4.5383 26.5459 0.0000 -7 7 0 43.9437 3.3740 41.5682 0.0000 -6 7 0 50.1573 3.5371 48.6724 0.0000 -5 7 0 54.4957 2.3869 52.0487 0.0000 -4 7 0 66.6783 2.3109 64.8145 0.0000 -3 7 0 56.6266 2.1271 55.8302 0.0000 -2 7 0 29.7535 2.0974 29.2638 0.0000 -1 7 0 39.9042 2.2641 36.2720 0.0000 0 7 0 58.9708 1.8542 60.4176 0.0000 1 7 0 48.0537 3.2510 49.5169 0.0000 2 7 0 25.6839 3.4781 23.8971 0.0000 3 7 0 48.4330 2.3000 50.1901 0.0000 4 7 0 25.5025 3.8917 22.2919 0.0000 5 7 0 37.9177 3.8347 31.5618 0.0000 6 7 0 41.7238 3.8155 35.4048 0.0000 -7 8 0 13.6469 6.7575 9.9580 0.0000 -6 8 0 20.1277 8.4487 17.5665 0.0000 -5 8 0 12.5930 6.1984 12.9586 0.0000 -4 8 0 14.1519 4.9829 13.3371 0.0000 -3 8 0 18.8837 4.5834 15.2264 0.0000 -2 8 0 10.1364 8.4848 2.0656 0.0000 -1 8 0 12.4455 5.5122 16.3691 0.0000 0 8 0 7.2083 7.7388 12.6164 0.0000 1 8 0 16.2994 4.1916 18.1230 0.0000 2 8 0 31.1335 3.9622 26.3228 0.0000 3 8 0 4.4767 6.9085 7.5412 0.0000 4 8 0 22.8163 3.8587 21.0915 0.0000 5 8 0 8.8690 7.7324 8.0126 0.0000 -6 9 0 3.4246 8.2147 -5.3704 0.0000 -5 9 0 22.3826 4.3697 -23.7592 0.0000 -4 9 0 25.9949 8.9676 -30.5689 0.0000 -3 9 0 15.5282 6.4967 -16.1658 0.0000 -2 9 0 8.0137 8.3229 -16.6134 0.0000 -1 9 0 20.7029 6.4981 -21.3061 0.0000 0 9 0 29.3158 5.2292 -32.1112 0.0000 1 9 0 21.2421 3.5602 -25.8130 0.0000 2 9 0 15.6827 4.8547 -21.2863 0.0000 3 9 0 13.8452 6.1430 -21.3152 0.0000 4 9 0 5.6581 7.4906 -16.8226 0.0000 -5 10 0 4.1295 9.9941 11.0498 0.0000 -4 10 0 12.9955 8.0681 21.3567 0.0000 -3 10 0 12.0093 8.2329 19.9289 0.0000 -2 10 0 6.2028 10.5793 21.9139 0.0000 -1 10 0 17.3003 12.9081 23.4477 0.0000 0 10 0 4.8248 8.8032 6.1748 0.0000 1 10 0 0.0000 8.0557 8.8198 0.0000 2 10 0 0.0000 8.8818 3.2530 0.0000 -2 -10 1 21.8960 13.2095 -31.1225 0.0000 -1 -10 1 30.0608 5.0486 -39.2734 0.0000 0 -10 1 20.7446 11.8655 -29.1933 0.0000 1 -10 1 28.9057 11.3515 -37.3302 0.0000 2 -10 1 5.8331 8.3317 -11.3750 0.0000 3 -10 1 38.8747 5.5910 -36.8416 0.0000 4 -10 1 20.5114 8.8850 -28.7337 0.0000 5 -10 1 32.8794 14.3397 -41.7270 0.0000 -4 -9 1 12.9497 6.3715 15.2995 0.0000 -3 -9 1 24.4616 4.6165 26.8543 0.0000 -2 -9 1 0.0000 7.0011 3.7730 0.0000 -1 -9 1 6.9746 7.6842 10.4257 0.0000 0 -9 1 25.5645 5.2353 22.1029 0.0000 1 -9 1 18.2733 7.8682 24.0565 0.0000 2 -9 1 26.7807 12.6682 22.8849 0.0000 3 -9 1 21.8581 4.9827 23.3119 0.0000 4 -9 1 12.5746 7.8698 10.2154 0.0000 5 -9 1 7.0262 7.2351 13.7706 0.0000 6 -9 1 9.5821 8.3135 6.0435 0.0000 -5 -8 1 39.7317 3.9159 37.9441 0.0000 -4 -8 1 51.4602 5.6614 47.1599 0.0000 -3 -8 1 26.9351 4.0291 27.0863 0.0000 -2 -8 1 36.9325 2.7577 38.4222 0.0000 -1 -8 1 50.1695 5.8490 47.1939 0.0000 0 -8 1 41.7854 2.7139 42.4642 0.0000 1 -8 1 54.8249 3.2264 53.9569 0.0000 2 -8 1 45.5417 8.2526 47.7751 0.0000 3 -8 1 35.0096 3.3781 34.4330 0.0000 4 -8 1 52.3931 2.3799 51.5910 0.0000 5 -8 1 48.6842 2.5081 45.7172 0.0000 6 -8 1 39.3691 3.4186 39.0816 0.0000 7 -8 1 23.3329 4.5751 24.0779 0.0000 -6 -7 1 7.3667 7.9148 -9.1683 0.0000 -5 -7 1 10.2843 7.3307 -8.5549 0.0000 -4 -7 1 10.8426 7.9656 -15.5430 0.0000 -3 -7 1 4.8640 7.5586 7.9885 0.0000 -2 -7 1 6.9345 7.4033 -5.0299 0.0000 -1 -7 1 8.5658 6.9604 -7.5791 0.0000 0 -7 1 28.4534 2.7416 -21.5786 0.0000 1 -7 1 36.3094 2.9578 -23.7625 0.0000 2 -7 1 36.0380 2.8729 -13.8756 0.0000 3 -7 1 39.9871 2.8756 -18.5917 0.0000 4 -7 1 28.0936 3.1833 -17.4009 0.0000 5 -7 1 27.5681 3.1172 -19.9569 0.0000 6 -7 1 0.1569 7.6103 -0.0069 0.0000 7 -7 1 19.0184 5.1861 -20.7511 0.0000 8 -7 1 10.2987 8.1416 -14.1303 0.0000 -7 -6 1 0.0000 7.2834 -0.1536 0.0000 -6 -6 1 4.1496 7.0141 -5.4594 0.0000 -5 -6 1 25.5558 3.5156 -25.3144 0.0000 -4 -6 1 0.0000 7.0555 -3.7651 0.0000 -3 -6 1 4.8685 6.5792 -6.6850 0.0000 -2 -6 1 12.5244 4.9686 -5.5995 0.0000 -1 -6 1 24.6831 2.7143 -22.3487 0.0000 0 -6 1 36.7784 2.1773 -34.7876 0.0000 1 -6 1 50.6871 1.4305 -49.4800 0.0000 2 -6 1 39.6231 1.7642 -37.7641 0.0000 3 -6 1 23.9491 3.0896 -22.8127 0.0000 4 -6 1 39.6590 4.5252 -33.5294 0.0000 5 -6 1 49.6903 2.3707 -50.3003 0.0000 6 -6 1 9.8655 7.6699 -7.9540 0.0000 7 -6 1 32.1373 3.5416 -32.1489 0.0000 8 -6 1 21.5270 4.9733 -23.6101 0.0000 9 -6 1 17.2290 5.9944 -15.7084 0.0000 -8 -5 1 19.6437 5.2805 24.2189 0.0000 -7 -5 1 25.2879 5.7571 33.8056 0.0000 -6 -5 1 31.5659 2.9953 35.3295 0.0000 -5 -5 1 45.7240 5.3555 41.5399 0.0000 -4 -5 1 77.2730 2.0350 78.7959 0.0000 -3 -5 1 46.6570 2.0934 47.6853 0.0000 -2 -5 1 70.3247 1.6630 72.8599 0.0000 -1 -5 1 114.3552 2.0555 118.7600 0.0000 0 -5 1 86.4049 1.4256 88.2228 0.0000 1 -5 1 113.3084 1.8701 113.5165 0.0000 2 -5 1 60.6383 1.2666 61.5420 0.0000 3 -5 1 105.5039 1.4744 106.6683 0.0000 4 -5 1 64.5419 2.1391 67.2171 0.0000 5 -5 1 67.4627 2.2025 68.0554 0.0000 6 -5 1 45.6177 4.8521 50.3423 0.0000 7 -5 1 20.0952 4.6025 19.7188 0.0000 8 -5 1 38.9981 11.2436 39.6550 0.0000 9 -5 1 24.3151 11.7138 29.2999 0.0000 -8 -4 1 8.4355 8.3409 16.6314 0.0000 -7 -4 1 20.7194 6.2291 25.0980 0.0000 -6 -4 1 11.0074 6.8052 10.6621 0.0000 -5 -4 1 31.8838 2.8691 27.6598 0.0000 -4 -4 1 39.8027 2.5398 36.6603 0.0000 -3 -4 1 38.1090 2.1991 33.4692 0.0000 -2 -4 1 42.7708 1.7760 45.0631 0.0000 -1 -4 1 63.1005 1.6070 63.6660 0.0000 0 -4 1 61.6490 1.4487 62.1020 0.0000 1 -4 1 58.7591 1.7409 58.3213 0.0000 2 -4 1 44.5919 1.1979 45.4269 0.0000 3 -4 1 55.4941 1.1592 57.6666 0.0000 4 -4 1 47.7717 2.1174 48.3416 0.0000 5 -4 1 40.7272 11.4682 45.0982 0.0000 6 -4 1 24.7491 7.1513 29.0733 0.0000 7 -4 1 9.7275 7.1007 12.8847 0.0000 8 -4 1 38.0485 4.0661 38.6430 0.0000 9 -4 1 13.4492 7.2988 19.7246 0.0000 -9 -3 1 19.0675 6.7688 -24.6652 0.0000 -8 -3 1 19.6070 5.3948 -23.7754 0.0000 -7 -3 1 0.0000 7.9012 1.1827 0.0000 -6 -3 1 40.0796 5.9474 -37.8340 0.0000 -5 -3 1 53.1513 2.8313 -55.3004 0.0000 -4 -3 1 48.9138 1.4495 -48.8104 0.0000 -3 -3 1 23.3339 2.8799 -22.1139 0.0000 -2 -3 1 39.5594 2.0530 -36.4276 0.0000 -1 -3 1 56.3491 1.5999 -55.6097 0.0000 0 -3 1 92.2989 1.1683 -94.0079 0.0000 1 -3 1 62.6045 0.9543 -65.0064 0.0000 2 -3 1 14.2475 2.4009 -14.2098 0.0000 3 -3 1 11.8769 3.0734 -13.7865 0.0000 4 -3 1 18.2991 2.6495 -20.0270 0.0000 5 -3 1 28.9896 5.1357 -32.3050 0.0000 6 -3 1 20.0522 9.1304 -22.7192 0.0000 7 -3 1 0.0000 6.8053 -4.9071 0.0000 8 -3 1 11.8042 11.0668 -19.6901 0.0000 9 -3 1 19.0871 4.6861 -18.1486 0.0000 -9 -2 1 3.1541 8.5445 13.9408 0.0000 -8 -2 1 19.0143 5.5990 20.8944 0.0000 -7 -2 1 8.4195 7.6311 6.8205 0.0000 -6 -2 1 24.2441 2.5640 25.9272 0.0000 -5 -2 1 16.9040 2.6205 15.2679 0.0000 -4 -2 1 28.5839 1.6244 29.2301 0.0000 -3 -2 1 49.3827 1.7793 51.8910 0.0000 -2 -2 1 31.6137 2.0424 32.8265 0.0000 -1 -2 1 0.0000 5.7694 6.2502 0.0000 0 -2 1 23.4454 1.7566 23.4117 0.0000 1 -2 1 3.6799 5.2580 2.4537 0.0000 2 -2 1 14.3876 2.6739 14.8877 0.0000 3 -2 1 32.5998 2.1014 33.0719 0.0000 4 -2 1 23.0222 2.2002 22.6777 0.0000 5 -2 1 2.4478 5.8638 -0.8184 0.0000 6 -2 1 17.3719 3.8553 16.8196 0.0000 7 -2 1 8.9470 6.6195 -13.6759 0.0000 8 -2 1 0.0000 7.2959 3.3009 0.0000 9 -2 1 0.0000 7.1106 2.1488 0.0000 -9 -1 1 30.8036 6.8103 35.0214 0.0000 -8 -1 1 40.6985 2.3684 36.5198 0.0000 -7 -1 1 11.3216 5.8882 10.8000 0.0000 -6 -1 1 62.8580 1.8647 61.7465 0.0000 -5 -1 1 75.4763 5.3037 74.0039 0.0000 -4 -1 1 110.3131 2.0072 108.6804 0.0000 -3 -1 1 79.7588 1.1303 81.8145 0.0000 -2 -1 1 95.0858 2.6764 92.5922 0.0000 -1 -1 1 185.0214 3.5614 170.1428 0.0000 0 -1 1 114.8038 0.8187 100.8383 0.0000 1 -1 1 178.6088 3.0100 171.9585 0.0000 2 -1 1 91.6413 3.4896 91.6866 0.0000 3 -1 1 72.1480 2.8187 71.1742 0.0000 4 -1 1 100.6766 2.2949 96.4768 0.0000 5 -1 1 95.9642 1.6368 98.5767 0.0000 6 -1 1 54.5017 1.8549 54.2683 0.0000 7 -1 1 47.7676 2.3789 49.1697 0.0000 8 -1 1 34.3995 2.5578 35.1936 0.0000 9 -1 1 43.4716 4.8208 45.4390 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