#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:06:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180963 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/43/2204369.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_2204369_Fobs loop_ _publ_author_name 'Shiffler, Zachary J.' 'Baldwin, Steven M.' 'Keane, Joseph M.' 'Belz, Brian L.' 'Barr, Matthew L.' 'Slavin, III, Edward R.' 'Kastner, Margaret E.' 'Mahler, Charles H.' _publ_section_title ; Bis(tetraphenylphosphonium) bis(tetraselenomolybdato)palladate(II) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1539 _journal_page_last m1541 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.096 _cell_angle_beta 84.511 _cell_angle_gamma 70.047 _cell_length_a 9.4976 _cell_length_b 12.5798 _cell_length_c 12.6215 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file lh6276Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Zach1t2 in P-1' _shelx_refln_list_code 3 _shelx_f_calc_maximum 227.46 #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 0 142.7913 2.3812 -131.8527 0.0000 2 0 0 0.0745 2.1128 -0.0593 0.0000 3 0 0 111.6550 1.4320 108.0043 0.0000 4 0 0 39.5963 1.0060 -47.9790 0.0000 5 0 0 8.8322 1.6513 13.1388 0.0000 6 0 0 23.2502 0.9363 -22.4074 0.0000 7 0 0 47.9880 1.0433 -44.1857 0.0000 8 0 0 50.9053 1.1802 49.3719 0.0000 9 0 0 13.2983 1.9561 -12.1925 0.0000 10 0 0 0.0000 4.1428 0.6980 0.0000 11 0 0 0.0000 4.0867 -5.8652 0.0000 -11 1 0 2.5939 4.1335 -5.8484 0.0000 -10 1 0 7.0803 3.7816 -7.2471 0.0000 -9 1 0 0.0000 4.0961 2.9370 0.0000 -8 1 0 38.9609 0.9359 39.7459 0.0000 -7 1 0 78.4859 1.6516 -75.3873 0.0000 -6 1 0 42.2860 1.0707 41.9489 0.0000 -5 1 0 16.8709 1.0258 -15.4212 0.0000 -4 1 0 53.9436 1.2449 51.3306 0.0000 -3 1 0 8.0172 1.2626 -5.2299 0.0000 -2 1 0 96.2083 1.2761 -92.4878 0.0000 -1 1 0 41.4009 0.7905 41.8235 0.0000 0 1 0 41.8972 0.9157 35.4325 0.0000 1 1 0 134.4934 1.6193 -131.0738 0.0000 2 1 0 109.4776 1.0946 110.3743 0.0000 3 1 0 121.4890 1.3483 -127.1306 0.0000 4 1 0 131.9643 1.5555 136.0153 0.0000 5 1 0 112.1631 1.7739 -105.9210 0.0000 6 1 0 9.2394 1.7081 -5.6546 0.0000 7 1 0 52.5766 1.3145 48.5874 0.0000 8 1 0 7.1047 2.9107 -3.6482 0.0000 9 1 0 8.1587 2.8815 6.2348 0.0000 10 1 0 0.0000 4.2164 -2.3573 0.0000 11 1 0 0.0000 4.2164 -3.4315 0.0000 -10 2 0 0.0000 4.4126 0.0009 0.0000 -9 2 0 12.2173 2.2005 -8.6203 0.0000 -8 2 0 18.6437 1.4303 16.5026 0.0000 -7 2 0 38.4252 1.1132 -36.6558 0.0000 -6 2 0 25.6518 0.9632 24.2202 0.0000 -5 2 0 43.9298 0.9935 42.6662 0.0000 -4 2 0 17.3343 0.9418 17.1197 0.0000 -3 2 0 171.8882 1.5957 -158.6085 0.0000 -2 2 0 148.9699 1.4152 145.3339 0.0000 -1 2 0 147.5809 2.7328 -146.6369 0.0000 0 2 0 83.5936 1.8853 -76.1735 0.0000 1 2 0 17.9768 0.3316 20.9080 0.0000 2 2 0 141.1574 1.1512 -148.7372 0.0000 3 2 0 119.5634 1.3555 121.9495 0.0000 4 2 0 104.6727 1.5888 102.5833 0.0000 5 2 0 174.0647 1.7227 -171.4710 0.0000 6 2 0 118.3622 1.9679 116.6055 0.0000 7 2 0 18.7298 1.1157 -14.2287 0.0000 8 2 0 6.4248 3.2018 5.5001 0.0000 9 2 0 0.0000 3.9914 -8.5823 0.0000 10 2 0 0.0000 4.1613 -4.9350 0.0000 11 2 0 5.2030 4.0202 1.8963 0.0000 12 2 0 6.8805 3.6858 -2.8348 0.0000 -10 3 0 9.5862 3.1791 11.9124 0.0000 -9 3 0 2.6257 4.2798 1.0050 0.0000 -8 3 0 3.0121 4.0488 4.6873 0.0000 -7 3 0 8.0282 2.9284 -5.8973 0.0000 -6 3 0 28.3174 0.9878 26.5048 0.0000 -5 3 0 6.1275 2.6644 -2.8326 0.0000 -4 3 0 12.5154 1.2436 -8.8937 0.0000 -3 3 0 96.2570 1.8815 -84.8879 0.0000 -2 3 0 84.2081 1.6583 81.5273 0.0000 -1 3 0 36.9597 1.3149 -34.4464 0.0000 0 3 0 19.8870 0.4597 19.8720 0.0000 1 3 0 129.4984 2.7299 -121.0465 0.0000 2 3 0 113.8843 1.3523 113.5482 0.0000 3 3 0 23.7134 0.6013 23.0460 0.0000 4 3 0 42.0734 0.9572 -49.5185 0.0000 5 3 0 22.6265 0.7889 26.6117 0.0000 6 3 0 19.6213 0.9541 16.3114 0.0000 7 3 0 0.5756 3.4315 0.7969 0.0000 8 3 0 0.0000 3.6277 -2.7788 0.0000 9 3 0 68.8026 1.6294 -64.4642 0.0000 10 3 0 50.0290 1.4011 48.8231 0.0000 11 3 0 8.9077 2.6148 -9.2710 0.0000 12 3 0 5.2316 4.2528 -6.5323 0.0000 -10 4 0 24.0386 1.5757 23.6126 0.0000 -9 4 0 18.4376 1.7946 -18.1292 0.0000 -8 4 0 16.0767 1.7331 -15.0061 0.0000 -7 4 0 23.2982 1.2940 21.4071 0.0000 -6 4 0 13.7576 1.6060 -11.7716 0.0000 -5 4 0 21.0974 1.0989 -21.1476 0.0000 -4 4 0 28.4732 0.8563 29.2218 0.0000 -3 4 0 54.7590 1.2323 -58.2776 0.0000 -2 4 0 122.8262 1.7315 120.7409 0.0000 -1 4 0 9.0753 0.8469 8.1745 0.0000 0 4 0 79.3955 1.1298 -78.0531 0.0000 1 4 0 52.7698 1.3510 51.8964 0.0000 2 4 0 128.0813 1.4837 120.7537 0.0000 3 4 0 156.2576 1.5345 -157.2300 0.0000 4 4 0 54.4033 1.2064 57.3866 0.0000 5 4 0 41.5419 0.9484 -40.0246 0.0000 6 4 0 22.3071 0.9222 -23.5774 0.0000 7 4 0 31.7162 0.8717 31.7465 0.0000 8 4 0 48.4418 1.3301 -45.7909 0.0000 9 4 0 11.5309 2.0766 -13.6967 0.0000 10 4 0 45.7329 1.0710 46.2750 0.0000 11 4 0 18.1757 1.5390 -16.9637 0.0000 12 4 0 4.0327 4.1335 2.7991 0.0000 -9 5 0 27.0499 1.4043 -24.5860 0.0000 -8 5 0 16.8220 1.7146 13.1304 0.0000 -7 5 0 10.0517 2.5229 -3.4180 0.0000 -6 5 0 7.4855 2.8935 7.0807 0.0000 -5 5 0 28.8724 1.0027 -29.4874 0.0000 -4 5 0 2.9301 3.4539 3.9984 0.0000 -3 5 0 31.6695 0.8180 33.9265 0.0000 -2 5 0 6.1408 2.1446 -8.1021 0.0000 -1 5 0 44.7090 0.7093 -43.9916 0.0000 0 5 0 36.5235 0.6616 36.1195 0.0000 1 5 0 21.7910 0.6593 -21.3849 0.0000 2 5 0 52.1475 1.1626 50.8170 0.0000 3 5 0 119.6908 1.6823 -108.2338 0.0000 4 5 0 5.4103 2.3135 3.2445 0.0000 5 5 0 6.1220 2.3290 7.6883 0.0000 6 5 0 13.9289 1.2659 14.3329 0.0000 7 5 0 48.0859 1.0797 -48.3681 0.0000 8 5 0 37.3754 1.1503 36.0055 0.0000 9 5 0 9.2062 2.5891 7.3969 0.0000 10 5 0 0.0000 4.0106 -1.6271 0.0000 11 5 0 0.0000 3.8640 -0.3256 0.0000 12 5 0 10.6032 2.4020 -9.1861 0.0000 -8 6 0 0.0000 4.2164 -1.2935 0.0000 -7 6 0 0.0000 4.2073 1.2245 0.0000 -6 6 0 25.9883 1.1894 25.6736 0.0000 -5 6 0 69.5830 1.6831 -70.6804 0.0000 -4 6 0 79.1553 1.6569 83.4009 0.0000 -3 6 0 3.0967 3.4650 -2.6179 0.0000 -2 6 0 63.2398 1.4767 -67.7137 0.0000 -1 6 0 33.8475 0.5298 37.3546 0.0000 0 6 0 26.5140 1.5291 -26.9381 0.0000 1 6 0 40.2539 0.6148 -35.9921 0.0000 2 6 0 45.9032 0.9698 48.1915 0.0000 3 6 0 79.7588 1.9692 -80.4181 0.0000 4 6 0 66.1124 1.3516 67.7431 0.0000 5 6 0 50.8830 1.0931 50.2627 0.0000 6 6 0 12.1027 1.5288 11.8600 0.0000 7 6 0 36.9180 0.9316 -38.3695 0.0000 8 6 0 53.1486 1.1263 53.2783 0.0000 9 6 0 17.4210 1.4994 -16.8104 0.0000 10 6 0 4.9988 4.0202 -7.2471 0.0000 11 6 0 10.0737 2.4418 -9.6581 0.0000 12 6 0 3.5306 4.2164 -5.2146 0.0000 -8 7 0 0.0000 4.4647 2.9820 0.0000 -7 7 0 8.2866 3.2836 9.5443 0.0000 -6 7 0 12.1632 2.1655 -10.0021 0.0000 -5 7 0 1.3565 3.8938 -1.0194 0.0000 -4 7 0 37.6468 0.9483 38.5140 0.0000 -3 7 0 43.3608 0.8886 -43.7995 0.0000 -2 7 0 24.5783 0.9654 26.3995 0.0000 -1 7 0 73.1051 1.9385 -74.2216 0.0000 0 7 0 83.8388 1.5893 80.7666 0.0000 1 7 0 9.3045 1.4915 -5.3393 0.0000 2 7 0 63.9481 1.3599 -62.9661 0.0000 3 7 0 47.5049 1.0631 51.1333 0.0000 4 7 0 20.1613 0.9663 19.1816 0.0000 5 7 0 16.9514 1.1429 -18.0139 0.0000 6 7 0 18.3248 1.1879 17.8665 0.0000 7 7 0 57.5854 1.4762 -56.6063 0.0000 8 7 0 44.0371 0.9812 41.5894 0.0000 9 7 0 8.9212 2.6596 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0.0000 -1 9 0 40.1154 0.7158 41.0956 0.0000 0 9 0 24.5349 0.7654 -24.8632 0.0000 1 9 0 14.5869 1.0043 -13.6468 0.0000 2 9 0 14.0246 1.4823 14.1145 0.0000 3 9 0 36.1460 0.8823 -36.9550 0.0000 4 9 0 62.7472 1.3599 60.7364 0.0000 5 9 0 94.9267 2.4170 -94.9805 0.0000 6 9 0 44.4587 1.1604 43.7908 0.0000 7 9 0 16.8173 1.4497 16.3012 0.0000 8 9 0 22.7243 1.3171 -20.2094 0.0000 9 9 0 16.8212 1.6435 12.8744 0.0000 10 9 0 4.8025 4.2255 1.7493 0.0000 11 9 0 0.0000 4.0867 -3.1902 0.0000 -5 10 0 0.0000 4.2618 1.6453 0.0000 -4 10 0 2.1235 4.1242 1.0510 0.0000 -3 10 0 29.2887 1.1743 -29.4350 0.0000 -2 10 0 41.5025 0.9808 41.1928 0.0000 -1 10 0 47.6109 0.7087 -46.6006 0.0000 0 10 0 10.1058 1.4464 8.4630 0.0000 1 10 0 9.8740 1.9180 10.2343 0.0000 2 10 0 33.2848 0.9614 -33.8792 0.0000 3 10 0 37.3610 0.9089 37.2169 0.0000 4 10 0 5.6451 3.6247 -5.1926 0.0000 5 10 0 47.7452 1.0008 -46.1409 0.0000 6 10 0 73.9260 1.7211 68.5819 0.0000 7 10 0 21.3858 1.2927 -18.6739 0.0000 8 10 0 6.7640 3.4918 5.0539 0.0000 9 10 0 12.3753 2.2603 -12.3280 0.0000 10 10 0 16.2518 1.8015 17.1202 0.0000 11 10 0 4.9508 4.2346 -7.2065 0.0000 -4 11 0 0.0000 4.1428 -1.9886 0.0000 -3 11 0 9.1311 2.8846 -8.1728 0.0000 -2 11 0 15.8843 1.6445 13.7268 0.0000 -1 11 0 24.7795 0.8914 -26.1789 0.0000 0 11 0 6.7064 2.2762 6.1085 0.0000 1 11 0 19.6479 0.9431 -20.8434 0.0000 2 11 0 44.6500 0.9312 44.2583 0.0000 3 11 0 24.6056 1.1855 -25.2774 0.0000 4 11 0 6.4174 3.3751 -2.0691 0.0000 5 11 0 24.0351 1.1683 21.0043 0.0000 6 11 0 14.9563 1.6883 -13.3541 0.0000 7 11 0 10.9818 2.1903 8.4486 0.0000 8 11 0 3.1272 4.2164 -2.9801 0.0000 9 11 0 30.0265 1.2397 -29.1444 0.0000 10 11 0 34.0968 1.1779 32.3269 0.0000 -3 12 0 7.2306 3.7782 -4.5964 0.0000 -2 12 0 7.4252 3.4300 6.8864 0.0000 -1 12 0 5.6415 3.0134 -6.6063 0.0000 0 12 0 0.5873 4.3556 1.0883 0.0000 1 12 0 11.8672 1.4390 12.0236 0.0000 2 12 0 23.3750 1.2712 24.3799 0.0000 3 12 0 38.2061 1.0056 -38.2231 0.0000 4 12 0 38.0453 1.0356 37.3477 0.0000 5 12 0 10.0363 2.4292 -10.0190 0.0000 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12.6902 1.6342 12.9901 0.0000 -8 -13 1 27.2173 1.4156 -26.9873 0.0000 -7 -13 1 25.8776 1.3754 27.3447 0.0000 -6 -13 1 3.9042 4.1981 3.4953 0.0000 -5 -13 1 6.5527 3.8369 3.2055 0.0000 -4 -13 1 0.3921 4.2528 -7.9574 0.0000 -3 -13 1 6.7396 3.4237 1.8320 0.0000 -2 -13 1 7.3469 3.2888 -5.2246 0.0000 -1 -13 1 1.3186 3.5227 -0.2886 0.0000 0 -13 1 7.3769 2.6631 -7.1353 0.0000 1 -13 1 5.9248 4.3732 -0.2835 0.0000 -9 -12 1 0.0000 4.4039 0.5951 0.0000 -6 -12 1 0.0000 4.0867 -1.3331 0.0000 -5 -12 1 4.8618 4.0488 -1.9768 0.0000 -4 -12 1 33.5130 1.1042 -32.7131 0.0000 -3 -12 1 35.4112 1.0758 34.8146 0.0000 -2 -12 1 12.5684 1.9745 -12.5242 0.0000 -1 -12 1 0.0000 3.3278 0.2596 0.0000 0 -12 1 7.3752 2.3008 5.9494 0.0000 1 -12 1 2.7057 3.4551 3.6959 0.0000 2 -12 1 10.6943 2.5545 12.7743 0.0000 3 -12 1 0.0000 4.3688 0.7535 0.0000 -10 -11 1 18.7064 1.7222 -19.4686 0.0000 -9 -11 1 6.9892 3.9088 7.7596 0.0000 -8 -11 1 3.9994 4.1798 -1.4800 0.0000 -7 -11 1 19.2562 1.4639 -17.3889 0.0000 -6 -11 1 15.6396 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