# # Structure Fator List for Submission No. OB1001 # # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_co1 _shelx_title 'CoCl2(DPPF)' _shelx_refln_list_code 3 _shelx_F_calc_maximum 234.01 _exptl_crystal_F_000 698.00 _reflns_d_resolution_high 0.8419 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.6615 _cell_length_b 9.7829 _cell_length_c 18.4857 _cell_angle_alpha 101.784 _cell_angle_beta 96.993 _cell_angle_gamma 115.568 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 7.3264 1.0142 8.3033 0.0000 2 0 0 87.1507 0.6445 83.4840 0.0000 3 0 0 76.5592 0.7914 75.0417 0.0000 4 0 0 5.3182 4.7614 -8.4944 0.0000 5 0 0 84.0681 1.0156 84.4556 0.0000 6 0 0 22.3449 0.7883 22.2988 0.0000 7 0 0 30.2781 0.7774 30.2507 0.0000 8 0 0 29.5875 0.8202 29.9376 0.0000 9 0 0 12.7133 1.7248 -12.9197 0.0000 10 0 0 32.6451 0.9980 33.8137 0.0000 -10 1 0 0.0000 6.1489 3.1700 0.0000 -9 1 0 7.2586 2.6631 -4.1919 0.0000 -8 1 0 30.5735 0.7835 29.1789 0.0000 -7 1 0 4.1756 3.4769 -3.8910 0.0000 -6 1 0 43.2821 0.8860 41.1512 0.0000 -5 1 0 23.5002 0.6390 22.5237 0.0000 -4 1 0 35.2663 0.7161 -34.4327 0.0000 -3 1 0 75.2798 0.7690 73.0484 0.0000 -2 1 0 7.8725 1.3003 -7.7441 0.0000 -1 1 0 120.2773 0.4281 118.0545 0.0000 0 1 0 56.9286 0.3738 54.3401 0.0000 1 1 0 14.5795 0.7271 13.8446 0.0000 2 1 0 1.1429 2.8625 -1.5063 0.0000 3 1 0 14.0598 0.8464 -13.5444 0.0000 4 1 0 28.4601 0.5806 29.3820 0.0000 5 1 0 43.2370 0.9014 41.1622 0.0000 6 1 0 4.3637 3.4129 4.1849 0.0000 7 1 0 13.3076 1.5229 12.9264 0.0000 8 1 0 18.0201 1.2428 -18.5934 0.0000 9 1 0 9.5659 2.4608 7.7747 0.0000 -10 2 0 40.5847 0.8860 -41.0928 0.0000 -9 2 0 6.9403 2.7777 7.7095 0.0000 -8 2 0 31.6856 0.7593 -32.2552 0.0000 -7 2 0 7.2151 2.1030 6.4917 0.0000 -6 2 0 30.3616 0.7188 29.5036 0.0000 -5 2 0 86.0695 0.9370 -83.3903 0.0000 -4 2 0 23.3322 0.5412 -23.3046 0.0000 -3 2 0 0.0000 2.7778 3.0589 0.0000 -2 2 0 112.7220 0.6191 -108.1759 0.0000 -1 2 0 17.0655 0.6364 -16.7262 0.0000 0 2 0 68.0200 0.4962 -64.3122 0.0000 1 2 0 25.7648 0.6252 24.4365 0.0000 2 2 0 62.9109 0.8747 -64.0749 0.0000 3 2 0 50.8367 1.0722 -53.1842 0.0000 4 2 0 24.1569 0.6797 25.6031 0.0000 5 2 0 28.2621 0.6987 -28.7400 0.0000 6 2 0 15.1860 1.3174 -14.6871 0.0000 7 2 0 9.0766 2.2613 -11.5122 0.0000 8 2 0 24.7445 1.0899 -24.5556 0.0000 -11 3 0 16.0776 1.5772 -17.0893 0.0000 -10 3 0 29.7560 0.8557 -29.7360 0.0000 -9 3 0 0.0000 5.5423 0.8167 0.0000 -8 3 0 13.9241 1.2838 -12.0640 0.0000 -7 3 0 37.6728 0.8262 -37.7812 0.0000 -6 3 0 21.1634 0.7022 21.0324 0.0000 -5 3 0 61.8432 0.9713 -62.0073 0.0000 -4 3 0 47.0703 0.9693 -45.8829 0.0000 -3 3 0 0.0000 2.7108 -0.0144 0.0000 -2 3 0 74.5989 0.7620 -71.6468 0.0000 -1 3 0 19.1609 0.6129 18.8953 0.0000 0 3 0 74.2738 0.5659 -72.2010 0.0000 1 3 0 37.4533 0.7659 -36.0180 0.0000 2 3 0 18.2290 0.7839 -20.1322 0.0000 3 3 0 62.2387 1.0787 -65.7563 0.0000 4 3 0 49.7146 1.0661 50.9820 0.0000 5 3 0 26.3208 0.8548 -28.1851 0.0000 6 3 0 27.0623 0.8468 -27.0615 0.0000 7 3 0 0.0000 6.1039 -2.3846 0.0000 8 3 0 40.0421 0.8889 -40.6548 0.0000 -11 4 0 5.7214 3.9144 -7.5561 0.0000 -10 4 0 15.9891 1.3032 -15.6268 0.0000 -9 4 0 0.0000 5.5291 0.9275 0.0000 -8 4 0 8.4680 2.0127 -7.3116 0.0000 -7 4 0 9.5159 1.4798 -6.7282 0.0000 -6 4 0 34.6950 0.6964 31.6416 0.0000 -5 4 0 6.1929 1.8795 -8.7405 0.0000 -4 4 0 0.0000 4.5118 3.4374 0.0000 -3 4 0 14.3534 0.8001 -15.4138 0.0000 -2 4 0 22.7593 0.5502 22.5984 0.0000 -1 4 0 49.4279 0.9609 -47.1880 0.0000 0 4 0 61.3765 0.6780 -59.6894 0.0000 1 4 0 31.3906 0.6820 29.7361 0.0000 2 4 0 49.5587 0.9793 -50.8845 0.0000 3 4 0 12.9696 1.2741 12.4983 0.0000 4 4 0 12.9810 1.5211 13.2115 0.0000 5 4 0 16.0386 1.3122 -17.1330 0.0000 6 4 0 0.0000 6.0434 -1.2042 0.0000 7 4 0 20.0544 1.3707 -21.8106 0.0000 -11 5 0 19.9517 1.1980 -19.2880 0.0000 -10 5 0 14.2547 1.4217 14.0885 0.0000 -9 5 0 23.0409 0.9179 23.4502 0.0000 -8 5 0 0.0000 5.4251 0.4757 0.0000 -7 5 0 62.4764 1.2592 62.8277 0.0000 -6 5 0 33.5188 0.6201 -33.1515 0.0000 -5 5 0 31.0149 0.6383 31.2730 0.0000 -4 5 0 25.6034 0.5662 24.5455 0.0000 -3 5 0 6.5485 1.8330 -8.4205 0.0000 -2 5 0 149.8396 0.8958 148.0610 0.0000 -1 5 0 39.0463 0.8397 -38.0196 0.0000 0 5 0 34.7426 0.6162 33.6570 0.0000 1 5 0 31.7277 0.6846 31.3363 0.0000 2 5 0 24.8046 0.7500 -22.9754 0.0000 3 5 0 44.6707 0.9829 45.4016 0.0000 4 5 0 13.0405 1.5580 -13.0057 0.0000 5 5 0 15.5702 1.4050 16.4563 0.0000 6 5 0 0.0000 6.5958 9.4514 0.0000 -11 6 0 0.0000 5.9946 0.0215 0.0000 -10 6 0 30.4214 0.8336 30.0321 0.0000 -9 6 0 8.1144 2.1325 6.4933 0.0000 -8 6 0 30.9219 0.7209 30.5947 0.0000 -7 6 0 10.0481 1.6911 9.7497 0.0000 -6 6 0 23.5618 0.7079 -23.9915 0.0000 -5 6 0 57.2972 1.1962 57.6248 0.0000 -4 6 0 1.3554 4.6953 -2.0054 0.0000 -3 6 0 50.9570 0.9698 49.9809 0.0000 -2 6 0 71.9728 1.0678 70.0546 0.0000 -1 6 0 12.1442 1.1510 -11.8339 0.0000 0 6 0 3.3710 3.1207 -1.4464 0.0000 1 6 0 3.9420 5.3569 3.5837 0.0000 2 6 0 4.7292 3.7563 7.8095 0.0000 3 6 0 18.9280 1.1146 17.8624 0.0000 4 6 0 17.6079 1.2896 17.5368 0.0000 5 6 0 14.5360 1.7052 13.6670 0.0000 -11 7 0 19.2077 1.2336 18.1881 0.0000 -10 7 0 13.1709 1.5663 -11.9386 0.0000 -9 7 0 0.0000 5.6148 -2.3940 0.0000 -8 7 0 19.9950 0.9875 18.7476 0.0000 -7 7 0 44.9552 0.9363 -46.5201 0.0000 -6 7 0 10.9345 1.4542 7.7376 0.0000 -5 7 0 12.0557 1.2457 11.2548 0.0000 -4 7 0 9.7109 1.5036 -9.9002 0.0000 -3 7 0 15.8675 0.9759 15.3959 0.0000 -2 7 0 6.5631 2.2327 -5.4402 0.0000 -1 7 0 11.0591 1.5694 11.7072 0.0000 0 7 0 26.3745 1.5102 -24.8257 0.0000 1 7 0 18.2743 1.0891 -17.5942 0.0000 2 7 0 31.8314 0.7787 30.6680 0.0000 3 7 0 0.0000 6.0828 -7.3328 0.0000 4 7 0 0.0000 6.4550 3.2940 0.0000 -10 8 0 0.0000 5.8926 -8.0383 0.0000 -9 8 0 9.4891 1.9550 -9.1281 0.0000 -8 8 0 0.0000 5.6734 8.8259 0.0000 -7 8 0 41.1586 0.8118 -42.0327 0.0000 -6 8 0 19.2366 0.9752 -19.6776 0.0000 -5 8 0 5.6268 5.2460 4.7267 0.0000 -4 8 0 31.9960 0.6951 -32.1963 0.0000 -3 8 0 31.0102 0.7390 30.2815 0.0000 -2 8 0 25.0314 0.8428 -25.1900 0.0000 -1 8 0 13.6906 1.3854 -14.2081 0.0000 0 8 0 4.8020 3.4727 3.1008 0.0000 1 8 0 18.8953 1.1550 -18.3442 0.0000 2 8 0 22.2388 1.2220 21.6289 0.0000 3 8 0 16.4514 1.5224 -16.3731 0.0000 -10 9 0 11.9609 1.9420 -12.7282 0.0000 -9 9 0 10.5440 1.9762 -9.8349 0.0000 -8 9 0 2.5267 5.6017 5.4232 0.0000 -7 9 0 25.8900 0.8831 -26.3551 0.0000 -6 9 0 0.0000 5.5951 -1.3253 0.0000 -5 9 0 5.0151 5.6279 -8.3924 0.0000 -4 9 0 9.2008 1.9372 10.7401 0.0000 -3 9 0 27.4698 0.8096 -27.1727 0.0000 -2 9 0 39.4585 0.9034 -39.4148 0.0000 -1 9 0 0.0000 5.8173 6.4711 0.0000 0 9 0 28.3246 0.6356 -27.6992 0.0000 1 9 0 0.0000 6.1459 -4.4679 0.0000 -9 10 0 12.7197 1.6872 11.1367 0.0000 -8 10 0 29.1735 0.9262 -29.9734 0.0000 -7 10 0 22.6555 1.0711 22.5688 0.0000 -6 10 0 0.0000 3.6218 -3.6061 0.0000 -5 10 0 23.0500 0.9604 -23.7293 0.0000 -4 10 0 20.2043 1.1059 21.0147 0.0000 -3 10 0 48.1493 0.9734 -48.9979 0.0000 -2 10 0 0.0000 6.1250 5.3659 0.0000 -1 10 0 0.0000 6.1668 5.5891 0.0000 0 10 0 26.0606 0.7677 -25.2592 0.0000 -7 11 0 25.2299 1.0854 25.4835 0.0000 -6 11 0 5.5238 5.8895 -4.7488 0.0000 -5 11 0 10.8445 1.9454 7.3883 0.0000 -4 11 0 16.2587 1.4382 16.3729 0.0000 -3 11 0 12.1624 1.9397 -12.3321 0.0000 3 -11 1 15.6800 1.5045 -14.8627 0.0000 4 -11 1 25.9830 1.0219 25.8353 0.0000 5 -11 1 14.3744 1.5906 -13.4999 0.0000 6 -11 1 0.0000 6.0221 -5.3394 0.0000 7 -11 1 15.9151 1.4366 15.9281 0.0000 0 -10 1 21.5884 0.8705 -20.4807 0.0000 1 -10 1 0.0000 6.0677 6.9502 0.0000 2 -10 1 39.1023 0.8359 -37.1719 0.0000 3 -10 1 0.0000 5.5622 0.9842 0.0000 4 -10 1 2.5654 5.6799 -4.2460 0.0000 5 -10 1 23.8846 0.9660 -24.3597 0.0000 6 -10 1 0.0000 5.7665 -9.5715 0.0000 7 -10 1 30.5135 0.8344 -30.8712 0.0000 8 -10 1 0.0000 5.7856 -2.3083 0.0000 9 -10 1 0.0000 5.8864 -7.0384 0.0000 -2 -9 1 30.5901 0.9971 29.1863 0.0000 -1 -9 1 35.3217 0.9136 -34.7520 0.0000 0 -9 1 0.0000 5.0206 -3.7229 0.0000 1 -9 1 10.8971 1.7691 -11.1885 0.0000 2 -9 1 20.7340 1.0300 -20.6496 0.0000 3 -9 1 18.4507 1.0758 17.7313 0.0000 4 -9 1 14.0528 1.3164 -14.0587 0.0000 5 -9 1 23.4354 0.8625 -22.7690 0.0000 6 -9 1 16.2083 1.1349 -15.8343 0.0000 7 -9 1 28.1077 0.8208 -28.0530 0.0000 8 -9 1 23.2169 0.9579 24.0602 0.0000 9 -9 1 26.2642 0.9813 -27.5725 0.0000 10 -9 1 0.0000 6.0616 -0.0274 0.0000 -3 -8 1 0.0000 6.5735 9.9795 0.0000 -2 -8 1 14.7547 1.5425 15.0222 0.0000 -1 -8 1 14.6298 1.4456 -13.9210 0.0000 0 -8 1 7.8049 1.6992 -7.4525 0.0000 1 -8 1 0.0000 5.6701 1.6849 0.0000 2 -8 1 19.2340 0.9618 17.6001 0.0000 3 -8 1 0.0000 5.5324 4.3505 0.0000 4 -8 1 0.0000 5.4689 4.6315 0.0000 5 -8 1 2.7419 5.7153 -12.2848 0.0000 6 -8 1 4.8496 5.5357 -8.2650 0.0000 7 -8 1 20.8202 0.9559 20.9689 0.0000 8 -8 1 22.7477 0.9114 22.6516 0.0000 9 -8 1 0.0000 5.5820 2.4648 0.0000 10 -8 1 7.8402 2.5517 -5.9471 0.0000 -4 -7 1 10.4427 2.3139 10.5848 0.0000 -3 -7 1 24.7962 0.9807 23.8955 0.0000 -2 -7 1 5.6640 5.7282 4.6669 0.0000 -1 -7 1 16.9991 1.2380 16.9482 0.0000 0 -7 1 0.0000 5.1506 -1.9765 0.0000 1 -7 1 41.6854 0.9075 41.6917 0.0000 2 -7 1 15.8063 0.6707 25.4672 0.0000 3 -7 1 17.2523 0.8946 16.9128 0.0000 4 -7 1 13.0943 1.1032 11.5960 0.0000 5 -7 1 33.2352 0.7192 32.5032 0.0000 6 -7 1 28.1793 0.7247 -27.9340 0.0000 7 -7 1 44.2624 0.9509 44.6313 0.0000 8 -7 1 28.4048 0.7866 28.9953 0.0000 9 -7 1 4.3950 3.4927 -3.7261 0.0000 10 -7 1 14.4304 1.4548 13.6313 0.0000 11 -7 1 0.0000 6.0525 -6.5122 0.0000 -5 -6 1 29.6280 0.9716 28.8668 0.0000 -4 -6 1 0.0000 5.9915 -2.5187 0.0000 -3 -6 1 19.4034 1.1060 18.3221 0.0000 -2 -6 1 23.8185 0.9228 -23.6329 0.0000 -1 -6 1 8.2290 1.9765 7.5653 0.0000 0 -6 1 38.0636 0.5419 37.9735 0.0000 1 -6 1 17.5095 0.8488 -17.8547 0.0000 2 -6 1 84.6878 1.0388 83.8415 0.0000 3 -6 1 20.1862 0.7259 -21.1098 0.0000 4 -6 1 15.1837 0.8864 13.8333 0.0000 5 -6 1 49.2914 0.9962 49.7606 0.0000 6 -6 1 15.8055 0.9633 -15.9656 0.0000 7 -6 1 48.1314 0.9835 48.9815 0.0000 8 -6 1 28.4225 0.7551 28.6545 0.0000 9 -6 1 7.3023 2.5119 8.6581 0.0000 10 -6 1 16.3586 1.2674 15.9604 0.0000 11 -6 1 5.5012 3.9424 -7.9668 0.0000 -6 -5 1 9.3780 2.5045 7.4750 0.0000 -5 -5 1 13.6683 1.5815 -13.1823 0.0000 -4 -5 1 0.0000 5.7824 6.2103 0.0000 -3 -5 1 27.1592 0.8284 -25.7807 0.0000 -2 -5 1 20.3953 0.8815 -21.0539 0.0000 -1 -5 1 17.1135 0.8775 16.0276 0.0000 0 -5 1 56.6831 0.7686 -52.7640 0.0000 1 -5 1 29.8815 0.6643 28.8896 0.0000 2 -5 1 14.9686 0.8540 14.3937 0.0000 3 -5 1 53.8221 1.0417 -54.0459 0.0000 4 -5 1 9.4569 1.3023 11.4302 0.0000 5 -5 1 18.6774 0.7345 -18.8863 0.0000 6 -5 1 19.0178 0.7951 19.0513 0.0000 7 -5 1 15.6672 1.0083 15.6449 0.0000 8 -5 1 3.1602 3.3967 -1.2218 0.0000 9 -5 1 22.7540 0.9272 23.0987 0.0000 10 -5 1 33.1857 0.8064 -33.1927 0.0000 11 -5 1 15.6872 1.4873 16.4072 0.0000 -7 -4 1 0.0000 6.4179 6.5429 0.0000 -6 -4 1 23.7239 0.9966 -25.4927 0.0000 -5 -4 1 17.9494 1.1725 -18.9784 0.0000 -4 -4 1 28.1465 0.7717 28.7392 0.0000 -3 -4 1 87.6579 1.1032 -83.9641 0.0000 -2 -4 1 0.0000 4.8983 1.6777 0.0000 -1 -4 1 42.2809 0.9217 -37.8566 0.0000 0 -4 1 63.2861 0.6642 -62.0509 0.0000 1 -4 1 55.3071 0.9189 54.1890 0.0000 2 -4 1 51.3241 0.9234 -51.9370 0.0000 3 -4 1 31.9314 0.6688 -31.3973 0.0000 4 -4 1 25.0168 0.5504 -26.0209 0.0000 5 -4 1 34.3102 0.7739 -35.0081 0.0000 6 -4 1 30.0329 0.6661 29.5796 0.0000 7 -4 1 44.5972 0.9554 -43.9855 0.0000 8 -4 1 5.4106 3.0925 3.1000 0.0000 9 -4 1 8.3040 2.1526 -7.8337 0.0000 10 -4 1 30.6998 0.8345 -30.6151 0.0000 11 -4 1 0.0000 6.2408 3.9832 0.0000 -8 -3 1 16.5651 1.6124 -15.2897 0.0000 -7 -3 1 6.2380 6.0919 7.8875 0.0000 -6 -3 1 25.6374 0.8797 -25.4280 0.0000 -5 -3 1 11.3361 1.6639 10.7404 0.0000 -4 -3 1 0.0000 5.3122 0.2948 0.0000 -3 -3 1 58.3692 1.0843 -58.7882 0.0000 -2 -3 1 34.4600 0.7208 -32.2598 0.0000 -1 -3 1 23.4873 0.5664 21.2794 0.0000 0 -3 1 7.4210 4.1208 -9.5859 0.0000 1 -3 1 20.7247 0.5817 -19.6721 0.0000 2 -3 1 13.8955 0.8115 -13.7141 0.0000 3 -3 1 27.4559 0.5583 -26.3172 0.0000 4 -3 1 15.3440 0.7484 -16.6721 0.0000 5 -3 1 17.4191 0.7577 16.5622 0.0000 6 -3 1 27.2839 0.6037 26.4103 0.0000 7 -3 1 24.8918 0.7035 -24.7297 0.0000 8 -3 1 9.8351 1.7488 -7.2493 0.0000 9 -3 1 4.0116 3.5032 -2.0835 0.0000 10 -3 1 16.1750 1.3236 -16.0562 0.0000 11 -3 1 0.0000 6.1728 -5.0252 0.0000 -9 -2 1 11.5770 2.2263 -13.0863 0.0000 -8 -2 1 14.9634 1.5176 14.4375 0.0000 -7 -2 1 5.1990 5.6766 3.6886 0.0000 -6 -2 1 13.2642 1.4847 13.0522 0.0000 -5 -2 1 22.0684 0.8241 22.6006 0.0000 -4 -2 1 3.1853 5.0169 -4.6949 0.0000 -3 -2 1 38.1690 0.8590 38.7751 0.0000 -2 -2 1 0.0000 4.5240 3.9761 0.0000 -1 -2 1 21.8157 0.6002 21.0070 0.0000 0 -2 1 77.3279 1.0406 72.9361 0.0000 1 -2 1 21.6315 0.5045 21.5006 0.0000 2 -2 1 36.4419 0.7800 34.2306 0.0000 3 -2 1 23.5876 0.5331 23.2150 0.0000 4 -2 1 52.8461 0.9331 -52.5203 0.0000 5 -2 1 67.0447 0.9711 65.0969 0.0000 6 -2 1 11.6338 1.1792 10.5692 0.0000 7 -2 1 32.1169 0.6569 -30.1905 0.0000 8 -2 1 1.2267 5.5324 0.3825 0.0000 9 -2 1 24.3879 0.9269 -23.8771 0.0000 10 -2 1 7.9920 2.8608 8.7743 0.0000 -9 -1 1 0.0000 6.2673 -1.9012 0.0000 -8 -1 1 40.2919 0.8125 40.0791 0.0000 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