#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:08:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/48/2204811.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_2204811_Fobs loop_ _publ_author_name 'Bjernemose, Jens K.' 'McKenzie, Christine J.' 'Raithby, Paul R.' 'Teat, Simon J.' _publ_section_title ; {4,4'-Di-tert-butyl-6,6'-bis(dimethoxymethyl)-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]bis(thiophenolato)-\k^4^S,N,N',S'}nickel(II) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1841 _journal_page_last m1843 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.178 _cell_angle_gamma 90.000 _cell_length_a 28.3520 _cell_length_b 9.1532 _cell_length_c 12.1556 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.7451 _cod_data_source_file wk6035Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' from DIRDIF output for BATH36, C2/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 437.10 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 4 0 0 17.6050 0.8564 20.5037 0.0000 6 0 0 208.4731 4.5851 221.2412 0.0000 8 0 0 51.4578 1.2821 56.1327 0.0000 10 0 0 113.4212 2.5225 122.0835 0.0000 12 0 0 143.5713 3.1626 154.1499 0.0000 14 0 0 50.8023 1.8585 -54.1124 0.0000 16 0 0 17.9695 2.1495 18.6298 0.0000 18 0 0 2.8124 4.3840 4.3155 0.0000 20 0 0 20.9811 2.0455 20.7358 0.0000 22 0 0 27.0860 1.7957 25.8703 0.0000 24 0 0 72.8196 2.4753 75.3367 0.0000 26 0 0 120.5911 3.9148 124.9678 0.0000 28 0 0 40.5431 1.7995 41.3915 0.0000 30 0 0 4.0592 4.9272 -4.1332 0.0000 32 0 0 23.2950 2.0880 21.9651 0.0000 34 0 0 35.6771 1.8846 33.6196 0.0000 36 0 0 23.3625 2.2656 21.1477 0.0000 1 1 0 231.2083 5.2446 192.4606 0.0000 3 1 0 123.7989 1.9666 125.0140 0.0000 5 1 0 249.6078 3.4999 235.0445 0.0000 7 1 0 61.0243 0.9147 62.8210 0.0000 9 1 0 81.4793 1.1824 83.7373 0.0000 11 1 0 8.7800 1.4446 7.1980 0.0000 13 1 0 27.4576 0.7862 29.2252 0.0000 15 1 0 109.1409 1.7456 114.0062 0.0000 17 1 0 46.6785 0.9105 48.6173 0.0000 19 1 0 11.3782 1.4246 12.7649 0.0000 21 1 0 91.3319 1.7423 93.8343 0.0000 23 1 0 17.5934 1.5824 -16.4805 0.0000 25 1 0 62.2706 1.5757 61.7428 0.0000 27 1 0 81.9887 1.9493 85.6133 0.0000 29 1 0 12.3571 1.9224 13.7522 0.0000 31 1 0 1.8204 4.0985 2.2412 0.0000 33 1 0 25.0451 1.4879 23.7246 0.0000 35 1 0 6.9207 3.7667 -3.5029 0.0000 37 1 0 27.0105 1.4789 24.7049 0.0000 0 2 0 285.0070 6.4470 225.2559 0.0000 2 2 0 95.0247 1.7592 -82.5066 0.0000 4 2 0 73.8307 1.1972 -64.6014 0.0000 6 2 0 58.1056 0.8746 -51.7877 0.0000 8 2 0 28.9044 0.7058 29.5923 0.0000 10 2 0 121.9907 1.7328 122.9024 0.0000 12 2 0 217.7218 3.0682 225.7327 0.0000 14 2 0 93.3019 1.3541 97.2662 0.0000 16 2 0 78.7315 1.3036 82.6831 0.0000 18 2 0 56.9588 1.0227 62.1083 0.0000 20 2 0 61.8269 1.0877 65.1929 0.0000 22 2 0 52.0953 1.0034 53.4343 0.0000 24 2 0 47.6389 1.1315 51.1487 0.0000 26 2 0 24.5965 1.4561 28.2878 0.0000 28 2 0 7.7044 3.2746 -7.2397 0.0000 30 2 0 6.5974 3.4848 8.4912 0.0000 32 2 0 0.7701 4.1217 2.3303 0.0000 34 2 0 11.0989 2.3487 9.9497 0.0000 36 2 0 28.9898 1.3780 28.2569 0.0000 1 3 0 102.1918 1.6586 -83.4464 0.0000 3 3 0 45.6427 0.7831 41.0578 0.0000 5 3 0 75.5446 1.1056 70.0390 0.0000 7 3 0 97.6458 1.3843 91.8211 0.0000 9 3 0 145.2686 2.0322 140.0210 0.0000 11 3 0 40.0331 0.7253 38.9876 0.0000 13 3 0 69.4332 1.0391 73.6137 0.0000 15 3 0 118.2810 1.6958 120.1932 0.0000 17 3 0 118.4643 1.6991 119.3377 0.0000 19 3 0 54.3748 0.9005 58.8852 0.0000 21 3 0 41.8520 0.9100 45.6922 0.0000 23 3 0 2.9370 3.6505 -3.0527 0.0000 25 3 0 32.3677 1.1055 34.0900 0.0000 27 3 0 20.1306 1.3448 20.1536 0.0000 29 3 0 20.6051 1.5949 22.1712 0.0000 31 3 0 8.8230 2.8389 10.4112 0.0000 33 3 0 17.6624 1.5680 18.4332 0.0000 35 3 0 18.7823 1.7675 18.4371 0.0000 0 4 0 190.8593 4.3063 157.4040 0.0000 2 4 0 79.1995 1.3304 69.7619 0.0000 4 4 0 35.0541 0.7322 36.1794 0.0000 6 4 0 24.1977 1.0135 -22.8325 0.0000 8 4 0 56.5929 0.8849 52.4349 0.0000 10 4 0 47.1547 0.8036 45.7517 0.0000 12 4 0 59.9474 0.9403 60.0776 0.0000 14 4 0 6.1159 2.1084 6.4164 0.0000 16 4 0 18.7512 1.0651 -18.9001 0.0000 18 4 0 21.0919 0.9736 -21.5269 0.0000 20 4 0 18.0282 1.0465 20.0438 0.0000 22 4 0 16.0085 1.2746 14.9683 0.0000 24 4 0 24.5320 1.1665 24.6370 0.0000 26 4 0 37.6245 1.0739 41.9449 0.0000 28 4 0 21.4788 1.3191 21.7709 0.0000 30 4 0 27.4691 1.4305 26.7987 0.0000 32 4 0 31.0464 1.3908 29.3429 0.0000 34 4 0 29.7993 1.3938 30.8099 0.0000 1 5 0 109.4511 1.7905 90.5406 0.0000 3 5 0 30.2910 0.9090 -22.2028 0.0000 5 5 0 72.1674 1.0842 69.5940 0.0000 7 5 0 56.4559 0.9113 55.9073 0.0000 9 5 0 12.1310 1.1453 -13.2725 0.0000 11 5 0 38.4179 0.7707 -37.1855 0.0000 13 5 0 36.6592 0.7860 -34.6464 0.0000 15 5 0 24.3986 0.8972 -25.5215 0.0000 17 5 0 18.8595 1.0288 19.6760 0.0000 19 5 0 15.1362 1.1388 -15.6649 0.0000 21 5 0 10.8759 1.5641 -12.7800 0.0000 23 5 0 8.2440 2.4170 -8.0632 0.0000 25 5 0 45.1508 1.1021 50.5423 0.0000 27 5 0 47.8823 1.1316 52.1044 0.0000 29 5 0 37.7041 1.1133 37.7480 0.0000 31 5 0 21.1637 1.6842 19.7259 0.0000 33 5 0 38.6860 1.3900 37.0573 0.0000 0 6 0 23.5676 1.7778 20.7472 0.0000 2 6 0 6.9003 2.4455 -5.1830 0.0000 4 6 0 0.7232 3.1934 -0.1636 0.0000 6 6 0 72.6155 1.0959 -69.1448 0.0000 8 6 0 25.3062 0.8850 -26.2815 0.0000 10 6 0 28.4751 0.8548 29.0660 0.0000 12 6 0 74.7079 1.1296 74.7887 0.0000 14 6 0 61.0793 0.9757 62.6293 0.0000 16 6 0 7.4506 2.0973 8.1939 0.0000 18 6 0 41.8540 0.8355 -46.0495 0.0000 20 6 0 33.4333 0.8655 33.5424 0.0000 22 6 0 40.7807 0.9424 43.3796 0.0000 24 6 0 8.7359 2.3240 8.5216 0.0000 26 6 0 27.3932 1.1742 29.7449 0.0000 28 6 0 9.2678 2.3768 9.0869 0.0000 30 6 0 7.0049 3.2183 1.2329 0.0000 32 6 0 14.5184 2.0333 14.6501 0.0000 1 7 0 58.4400 1.6961 -53.4973 0.0000 3 7 0 74.0832 1.5029 -66.3845 0.0000 5 7 0 8.3397 3.3723 9.7962 0.0000 7 7 0 30.6484 1.3430 -29.2553 0.0000 9 7 0 28.4662 1.4311 -28.3015 0.0000 11 7 0 55.2549 1.2624 52.2963 0.0000 13 7 0 54.5226 1.2638 54.1958 0.0000 15 7 0 38.5297 1.2374 38.7259 0.0000 17 7 0 55.4610 1.2871 57.3696 0.0000 19 7 0 9.6071 2.8779 -10.9124 0.0000 21 7 0 8.0235 3.5191 -3.5610 0.0000 25 7 0 0.0000 5.8646 -3.1048 0.0000 27 7 0 20.0113 2.8595 -25.6646 0.0000 0 8 0 22.5144 2.7957 24.3228 0.0000 2 8 0 29.1169 1.9223 28.5480 0.0000 4 8 0 8.2740 4.6962 6.9129 0.0000 6 8 0 88.3173 2.1689 -83.9280 0.0000 8 8 0 4.2738 5.2417 -1.2364 0.0000 10 8 0 45.3336 1.5871 45.2683 0.0000 12 8 0 0.0000 5.0383 0.2187 0.0000 14 8 0 0.0000 5.1031 1.5359 0.0000 16 8 0 17.1151 2.4395 17.2272 0.0000 18 8 0 38.8375 1.6282 -41.3289 0.0000 20 8 0 19.5342 2.3005 -21.1623 0.0000 22 8 0 0.0000 6.2810 -3.1482 0.0000 1 9 0 36.6567 1.6826 37.1486 0.0000 3 9 0 44.6739 1.6511 44.5830 0.0000 5 9 0 59.5552 1.7574 56.4497 0.0000 7 9 0 17.9625 2.5323 -15.0520 0.0000 9 9 0 43.0316 1.7093 -41.3023 0.0000 11 9 0 35.5743 1.7403 -34.7631 0.0000 13 9 0 43.6258 1.6459 -42.1068 0.0000 15 9 0 43.1245 1.6179 -42.8529 0.0000 17 9 0 28.4699 1.9431 -27.1580 0.0000 19 9 0 38.0423 1.7186 -40.9933 0.0000 21 9 0 12.2729 4.8956 -16.1658 0.0000 0 10 0 25.6550 2.9554 22.3963 0.0000 2 10 0 0.0000 5.2791 2.6138 0.0000 4 10 0 7.5398 5.4335 8.3639 0.0000 6 10 0 38.0051 1.7686 -37.6208 0.0000 8 10 0 44.6475 1.7698 -43.3836 0.0000 10 10 0 28.9938 2.0855 -26.9775 0.0000 12 10 0 44.1640 1.7292 -43.5259 0.0000 14 10 0 43.8561 1.7044 -44.0303 0.0000 16 10 0 36.5585 1.8274 -34.7433 0.0000 18 10 0 58.5319 1.7884 -60.2170 0.0000 20 10 0 13.2988 3.3081 -12.6470 0.0000 1 11 0 66.2563 1.8472 -64.0148 0.0000 3 11 0 51.6839 1.7418 -51.4367 0.0000 5 11 0 6.3688 5.6285 8.0399 0.0000 7 11 0 37.9126 1.8222 -38.3264 0.0000 9 11 0 46.8344 1.7707 -46.8419 0.0000 11 11 0 6.7516 5.7002 -6.6891 0.0000 13 11 0 0.5669 5.6713 -0.1294 0.0000 15 11 0 9.0977 5.0582 4.2579 0.0000 0 12 0 29.5148 3.0536 -25.1603 0.0000 2 12 0 60.6239 1.8410 -61.1397 0.0000 4 12 0 36.0453 1.8746 -35.8758 0.0000 6 12 0 35.5850 1.9919 -33.5443 0.0000 -37 1 1 6.3400 4.2078 0.7485 0.0000 -35 1 1 6.4255 3.9936 -9.5703 0.0000 -33 1 1 35.6925 1.1042 -36.6537 0.0000 -31 1 1 36.9552 1.1063 -36.4699 0.0000 -29 1 1 28.7690 1.2307 -30.9228 0.0000 -27 1 1 45.3818 1.0809 -47.9622 0.0000 -25 1 1 72.9799 1.3098 -77.9516 0.0000 -23 1 1 58.1471 0.9467 -60.3834 0.0000 -21 1 1 13.1869 1.6824 12.2536 0.0000 -19 1 1 13.7653 1.4642 13.0590 0.0000 -17 1 1 18.2575 1.1348 16.5183 0.0000 -15 1 1 83.2796 1.4333 84.0268 0.0000 -13 1 1 67.8830 0.9789 73.6855 0.0000 -11 1 1 45.6275 0.7903 50.9238 0.0000 -9 1 1 82.4289 0.9774 81.4843 0.0000 -7 1 1 12.6186 0.9266 11.2601 0.0000 -5 1 1 51.7272 0.6543 54.0238 0.0000 -3 1 1 107.2727 1.2511 99.6040 0.0000 -1 1 1 16.2439 0.8493 -7.8042 0.0000 1 1 1 149.5235 1.9705 -147.0205 0.0000 3 1 1 63.6589 0.6219 -66.4380 0.0000 5 1 1 76.2030 0.8059 77.6693 0.0000 7 1 1 14.0272 0.7919 11.4540 0.0000 9 1 1 38.8179 0.5863 -41.8022 0.0000 11 1 1 34.0378 0.6842 38.5058 0.0000 13 1 1 31.1995 0.7091 32.2344 0.0000 15 1 1 9.4560 1.4560 11.4668 0.0000 17 1 1 22.5420 0.9087 24.1450 0.0000 19 1 1 22.2354 0.9287 22.8538 0.0000 21 1 1 13.3571 1.4185 13.2531 0.0000 23 1 1 20.2199 1.1529 19.5571 0.0000 25 1 1 16.4825 1.4691 -16.9102 0.0000 27 1 1 50.4644 1.1003 -52.7738 0.0000 29 1 1 32.6258 1.1550 -34.1399 0.0000 31 1 1 17.5905 1.4918 -17.3169 0.0000 33 1 1 26.6235 1.2918 -25.3633 0.0000 35 1 1 28.9338 1.2728 -28.7785 0.0000 -36 2 1 12.9442 2.1225 -12.4924 0.0000 -34 2 1 19.4871 1.4813 -18.3780 0.0000 -32 2 1 27.9350 1.3184 -27.8205 0.0000 -30 2 1 36.9807 1.1205 -37.4643 0.0000 -28 2 1 53.7328 1.1291 -56.9857 0.0000 -26 2 1 45.2813 1.0833 -49.1537 0.0000 -24 2 1 52.4223 0.9127 -54.3462 0.0000 -22 2 1 37.1497 0.8768 -37.3552 0.0000 -20 2 1 40.2857 0.8325 -40.4771 0.0000 -18 2 1 26.4528 0.8292 -27.3254 0.0000 -16 2 1 40.1405 0.6943 41.2436 0.0000 -14 2 1 1.5555 2.8668 0.7218 0.0000 -12 2 1 113.1003 1.1726 -109.6004 0.0000 -10 2 1 46.6888 0.6159 -47.4195 0.0000 -8 2 1 4.5541 2.4544 -2.3326 0.0000 -6 2 1 51.9869 0.8180 -48.1464 0.0000 -4 2 1 86.1042 1.1714 -77.1756 0.0000 -2 2 1 70.3939 0.8692 -60.9176 0.0000 0 2 1 49.5755 0.8285 -45.1883 0.0000 2 2 1 44.3187 0.6197 -42.8960 0.0000 4 2 1 35.7419 0.9402 -40.8089 0.0000 6 2 1 34.7881 0.8571 -36.3130 0.0000 8 2 1 9.0963 1.2397 -8.0289 0.0000 10 2 1 20.2246 0.7518 19.8663 0.0000 12 2 1 15.0712 0.8101 11.5597 0.0000 14 2 1 55.6742 0.6774 -55.8822 0.0000 16 2 1 42.0097 0.7126 -43.9789 0.0000 18 2 1 24.1779 0.9031 24.9327 0.0000 20 2 1 13.5164 1.4437 13.7016 0.0000 22 2 1 31.2809 0.9523 -33.8258 0.0000 24 2 1 2.8506 3.7049 -6.4171 0.0000 26 2 1 10.3479 1.9620 -11.5021 0.0000 28 2 1 37.9447 1.0624 -38.7907 0.0000 30 2 1 22.6475 1.3617 -24.1513 0.0000 32 2 1 19.4198 1.4557 -19.4369 0.0000 34 2 1 30.3816 1.1816 -30.2234 0.0000 36 2 1 16.7174 1.6632 -15.1360 0.0000 -35 3 1 16.6115 1.6920 -18.6940 0.0000 -33 3 1 3.2361 4.3433 -2.2515 0.0000 -31 3 1 10.5662 2.4286 -10.3130 0.0000 -29 3 1 15.1977 1.7404 -12.3814 0.0000 -27 3 1 8.3923 2.8153 7.2631 0.0000 -25 3 1 12.2847 1.9024 -12.5925 0.0000 -23 3 1 20.6156 1.0189 -20.9551 0.0000 -21 3 1 17.3440 1.0872 -16.6375 0.0000 -19 3 1 64.4444 0.7669 -66.9478 0.0000 -17 3 1 58.4969 0.7261 -60.9125 0.0000 -15 3 1 54.6982 0.6910 -58.8837 0.0000 -13 3 1 126.3840 1.3043 -127.6512 0.0000 -11 3 1 176.1814 1.7979 -165.9122 0.0000 -9 3 1 147.5791 1.5020 -144.4111 0.0000 -7 3 1 84.2067 0.8939 -79.4274 0.0000 -5 3 1 36.9438 0.8556 -33.2206 0.0000 -3 3 1 124.5223 1.4378 -98.5224 0.0000 -1 3 1 32.4747 1.0062 23.2996 0.0000 1 3 1 22.0585 0.7859 16.9356 0.0000 3 3 1 47.8235 0.6245 44.6028 0.0000 5 3 1 100.8352 1.0291 96.9125 0.0000 7 3 1 25.7627 0.6742 -26.5572 0.0000 9 3 1 5.7389 2.0437 -6.0932 0.0000 11 3 1 12.4149 0.9989 10.5452 0.0000 13 3 1 86.3002 0.9268 -88.9170 0.0000 15 3 1 86.3761 1.0384 -88.2541 0.0000 17 3 1 62.7990 0.7473 -67.2587 0.0000 19 3 1 38.5959 0.6780 -41.8753 0.0000 21 3 1 17.5606 1.1612 -18.5004 0.0000 23 3 1 18.8721 1.2070 -20.8330 0.0000 25 3 1 18.2944 1.1820 -18.8251 0.0000 27 3 1 0.0000 3.7261 6.2226 0.0000 29 3 1 10.9140 1.9472 11.8550 0.0000 31 3 1 0.0000 4.0652 0.7005 0.0000 33 3 1 5.7433 4.2107 -5.3147 0.0000 35 3 1 8.8992 2.9722 -5.3331 0.0000 -34 4 1 4.3544 4.3901 -5.2832 0.0000 -32 4 1 5.0541 4.2236 -4.9067 0.0000 -30 4 1 15.8472 1.6560 -17.4768 0.0000 -28 4 1 18.4955 1.5033 -18.9453 0.0000 -26 4 1 0.0000 3.9983 3.7062 0.0000 -24 4 1 13.5798 1.3942 16.5257 0.0000 -22 4 1 5.8955 2.6705 -4.1236 0.0000 -20 4 1 59.4533 0.7481 -63.8326 0.0000 -18 4 1 45.7423 0.6884 -49.2472 0.0000 -16 4 1 58.4930 0.7216 -60.5395 0.0000 -14 4 1 97.3920 1.0318 -99.8415 0.0000 -12 4 1 85.1585 0.9197 -85.2096 0.0000 -10 4 1 104.0363 1.0872 -102.6523 0.0000 -8 4 1 102.6307 1.3852 -94.7664 0.0000 -6 4 1 4.8223 2.4139 -4.7846 0.0000 -4 4 1 116.9873 1.5598 -103.7618 0.0000 -2 4 1 81.3511 1.0155 -71.4337 0.0000 0 4 1 112.9516 1.3407 91.8927 0.0000 2 4 1 40.1582 0.7001 38.8686 0.0000 4 4 1 10.9528 1.1237 7.7407 0.0000 6 4 1 29.4893 0.6449 -28.5653 0.0000 8 4 1 37.3876 0.6166 -38.2913 0.0000 10 4 1 29.5509 0.6588 -30.6595 0.0000 12 4 1 50.3136 0.6672 -52.1624 0.0000 14 4 1 67.2445 0.7849 -69.0025 0.0000 16 4 1 82.6559 0.9041 -85.3265 0.0000 18 4 1 62.4958 0.7545 -67.0694 0.0000 20 4 1 24.2829 0.9322 -27.9790 0.0000 22 4 1 58.1113 0.9535 -63.7289 0.0000 24 4 1 34.5316 0.9307 -37.7052 0.0000 26 4 1 11.3064 1.9095 13.6242 0.0000 28 4 1 0.0000 3.7317 2.3823 0.0000 30 4 1 0.4058 3.8346 -3.2469 0.0000 32 4 1 2.4271 4.1217 -1.2759 0.0000 34 4 1 22.9955 1.4943 -20.6952 0.0000 -33 5 1 24.7784 1.4080 -21.3072 0.0000 -31 5 1 46.9529 1.1669 -47.5085 0.0000 -29 5 1 42.6964 1.1207 -43.1482 0.0000 -27 5 1 29.4439 1.0845 -29.2150 0.0000 -25 5 1 50.2208 0.9348 -52.8999 0.0000 -23 5 1 38.6119 0.7344 -39.8219 0.0000 -21 5 1 28.7840 0.8343 -28.7668 0.0000 -19 5 1 59.5027 0.7556 -62.6977 0.0000 -17 5 1 44.0644 0.6950 -46.2340 0.0000 -15 5 1 17.1571 0.9333 -17.0460 0.0000 -13 5 1 16.2777 0.9596 -17.3979 0.0000 -11 5 1 35.0923 0.6913 -35.7173 0.0000 -9 5 1 17.4655 0.8192 -17.9422 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