#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/58/2015862.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_2015862_Fobs loop_ _publ_author_name 'Kelson, Eric P.' 'Dean, Norman S.' 'Algar\'in, Edgar' _publ_section_title ; Aquabis(3-methoxy-2-pyridonato)(2,2':6',2''-terpyridine)ruthenium(II)--acetonitrile--water (1/1/1) ; _journal_coeditor_code GZ3063 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m108 _journal_page_last m110 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.720 _cell_angle_gamma 90.000 _cell_length_a 9.5695 _cell_length_b 13.8950 _cell_length_c 22.2287 _exptl_crystal_F_000 1352.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file gz3063IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' XRL034 in P2(1)/c (#14 in standard setting)' _shelx_refln_list_code 3 _shelx_f_calc_maximum 439.77 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 2 0 0 12.7227 0.3364 -15.1339 0.0000 3 0 0 182.9908 0.9724 176.8778 0.0000 4 0 0 46.7187 0.3739 42.4079 0.0000 5 0 0 4.2599 0.6108 -11.5947 0.0000 6 0 0 84.6311 0.3637 83.9941 0.0000 7 0 0 45.8529 0.4514 47.5971 0.0000 8 0 0 142.5143 1.3912 -142.8190 0.0000 9 0 0 80.9861 0.7056 77.4253 0.0000 10 0 0 20.1195 1.1335 19.2226 0.0000 2 1 0 83.3011 0.5267 84.7272 0.0000 3 1 0 42.9557 0.4261 42.1608 0.0000 4 1 0 38.1544 0.2042 -42.1651 0.0000 5 1 0 60.0960 0.3701 60.5786 0.0000 6 1 0 28.3003 0.2375 30.7136 0.0000 7 1 0 86.0252 0.2344 -85.8307 0.0000 8 1 0 33.1691 0.5122 34.3914 0.0000 9 1 0 52.0192 1.2608 50.3364 0.0000 10 1 0 8.5554 1.4237 -8.5450 0.0000 2 2 0 46.3811 0.2740 45.7744 0.0000 3 2 0 9.1320 0.3937 -11.9767 0.0000 4 2 0 3.9721 0.3590 -4.3336 0.0000 5 2 0 4.6030 0.5541 4.3729 0.0000 6 2 0 51.7755 0.3463 -52.2537 0.0000 7 2 0 13.0450 0.4463 -14.0968 0.0000 8 2 0 21.9748 0.6332 25.0583 0.0000 9 2 0 5.9067 1.2371 -5.0754 0.0000 10 2 0 7.3082 1.3657 -8.7696 0.0000 11 2 0 12.1659 1.8001 13.6304 0.0000 1 3 0 27.3998 0.3485 -18.8116 0.0000 2 3 0 56.0126 0.4053 57.2200 0.0000 3 3 0 41.6990 0.3136 40.1846 0.0000 4 3 0 91.6491 0.6103 -88.1474 0.0000 5 3 0 36.5578 0.4704 34.8391 0.0000 6 3 0 4.5076 0.2811 6.1824 0.0000 7 3 0 16.8528 0.4594 -16.7484 0.0000 8 3 0 28.5767 0.3299 28.8653 0.0000 9 3 0 30.8784 0.7640 31.0484 0.0000 10 3 0 13.9775 1.6004 -14.4909 0.0000 11 3 0 6.2623 2.5792 -7.6768 0.0000 0 4 0 460.8693 3.3058 -461.2268 0.0000 1 4 0 47.3485 0.1782 43.1381 0.0000 2 4 0 8.7741 0.4378 6.3397 0.0000 3 4 0 170.8060 0.4970 -168.9848 0.0000 4 4 0 22.7179 0.2605 -23.1490 0.0000 5 4 0 9.1282 0.3692 13.8050 0.0000 6 4 0 55.2138 0.3941 -56.2957 0.0000 7 4 0 31.1468 0.3312 -31.8212 0.0000 8 4 0 61.7396 0.4636 62.8886 0.0000 9 4 0 27.8290 0.8646 -26.5535 0.0000 10 4 0 12.6522 1.6736 -13.2021 0.0000 11 4 0 39.8517 1.0338 37.8980 0.0000 1 5 0 149.6472 0.6168 148.9180 0.0000 2 5 0 170.4213 0.4442 -168.1756 0.0000 3 5 0 58.5414 0.2809 -59.3852 0.0000 4 5 0 141.9207 0.6027 139.8344 0.0000 5 5 0 49.9405 0.4057 -49.5947 0.0000 6 5 0 40.9267 0.2890 -43.3406 0.0000 7 5 0 67.0721 0.2933 66.4646 0.0000 8 5 0 4.8965 0.7833 2.7136 0.0000 9 5 0 87.8695 1.3319 -86.5710 0.0000 10 5 0 55.2556 0.9921 55.6219 0.0000 11 5 0 8.5363 1.9699 9.2246 0.0000 0 6 0 173.8340 1.0364 177.1745 0.0000 1 6 0 8.5416 0.9518 -9.7214 0.0000 2 6 0 89.0291 0.5283 -90.2211 0.0000 3 6 0 96.4714 0.4262 99.5691 0.0000 4 6 0 4.2084 0.5921 2.3597 0.0000 5 6 0 20.7897 0.4673 -24.1351 0.0000 6 6 0 38.4490 0.6210 38.1521 0.0000 7 6 0 5.4448 0.8474 -6.6618 0.0000 8 6 0 44.2914 0.4795 -46.8194 0.0000 9 6 0 46.0831 0.5984 45.6688 0.0000 10 6 0 41.1790 1.0723 41.2260 0.0000 11 6 0 42.9065 1.1583 -40.8687 0.0000 12 6 0 13.5359 1.9307 15.9293 0.0000 1 7 0 35.7036 1.2517 -30.3624 0.0000 2 7 0 38.2912 0.8815 37.5831 0.0000 3 7 0 4.6048 0.9586 -2.7388 0.0000 4 7 0 8.4309 1.4661 -5.0924 0.0000 5 7 0 6.4379 0.4936 -5.7735 0.0000 6 7 0 6.1030 0.8474 -6.1661 0.0000 7 7 0 11.8244 1.1578 -13.5402 0.0000 8 7 0 10.6299 0.6985 11.6148 0.0000 9 7 0 8.9083 0.9955 8.8846 0.0000 10 7 0 19.1754 1.6522 -18.2710 0.0000 11 7 0 6.1594 3.0308 0.3566 0.0000 12 7 0 4.6977 3.7856 0.2504 0.0000 0 8 0 164.0477 1.2715 160.6939 0.0000 1 8 0 10.0302 0.4347 -11.5323 0.0000 2 8 0 33.7262 0.5614 -33.9730 0.0000 3 8 0 33.3717 1.2636 33.2596 0.0000 4 8 0 4.9859 0.8398 -3.3131 0.0000 5 8 0 18.9503 0.5921 -21.0969 0.0000 6 8 0 41.2106 0.8423 41.5485 0.0000 7 8 0 6.7015 0.7622 5.7782 0.0000 8 8 0 37.5002 0.5618 -39.5052 0.0000 9 8 0 8.2581 1.3621 5.5046 0.0000 10 8 0 7.7272 2.5294 7.8821 0.0000 11 8 0 15.2255 1.7753 -15.0699 0.0000 12 8 0 4.8736 3.6477 6.7099 0.0000 1 9 0 93.9685 0.4569 -96.8303 0.0000 2 9 0 50.3513 0.4692 51.8100 0.0000 3 9 0 10.8340 0.4879 8.5687 0.0000 4 9 0 43.9199 0.3231 -45.3903 0.0000 5 9 0 13.1415 0.4806 11.4469 0.0000 6 9 0 31.1696 0.4541 32.4902 0.0000 7 9 0 54.1197 0.3862 -54.4867 0.0000 8 9 0 7.6711 1.2218 -11.0980 0.0000 9 9 0 48.1604 0.7560 50.3711 0.0000 10 9 0 28.4716 1.4349 -31.0401 0.0000 11 9 0 8.1494 2.6891 -9.2881 0.0000 0 10 0 183.9445 1.5166 -183.9126 0.0000 1 10 0 47.6766 0.7575 49.0290 0.0000 2 10 0 69.8012 0.4466 70.5532 0.0000 3 10 0 87.5536 0.3241 -88.9268 0.0000 4 10 0 3.2116 1.0056 0.1404 0.0000 5 10 0 44.9543 0.4348 46.3100 0.0000 6 10 0 69.8879 0.5202 -69.7581 0.0000 7 10 0 23.4675 0.5691 -26.6760 0.0000 8 10 0 72.4795 1.1951 71.7657 0.0000 9 10 0 24.5699 0.9006 -27.7060 0.0000 10 10 0 20.4052 1.7306 -17.5078 0.0000 11 10 0 38.4126 1.3790 35.8029 0.0000 1 11 0 64.8901 0.4555 65.5968 0.0000 2 11 0 75.7952 0.8042 -74.6778 0.0000 3 11 0 28.8462 0.4705 30.5502 0.0000 4 11 0 10.9002 0.7887 11.4833 0.0000 5 11 0 19.2290 0.5778 -21.0081 0.0000 6 11 0 28.3583 0.5924 -28.8400 0.0000 7 11 0 45.0415 0.5101 45.5808 0.0000 8 11 0 6.3775 1.5296 -6.2965 0.0000 9 11 0 22.2958 1.9006 -22.7554 0.0000 10 11 0 21.2670 2.0300 18.4043 0.0000 0 12 0 27.0433 3.0269 19.0010 0.0000 1 12 0 19.7907 0.7392 23.3026 0.0000 2 12 0 4.5727 0.7835 -1.2595 0.0000 3 12 0 8.9128 1.4972 5.5806 0.0000 4 12 0 4.6719 1.0810 -5.4440 0.0000 5 12 0 14.0729 1.3249 -12.9607 0.0000 6 12 0 18.0363 1.2408 16.0345 0.0000 7 12 0 12.5792 0.9952 -14.4299 0.0000 8 12 0 7.4541 1.3852 -1.1427 0.0000 9 12 0 10.8024 1.8966 10.6733 0.0000 10 12 0 4.7409 2.4071 5.9617 0.0000 1 13 0 29.1604 0.8351 31.7634 0.0000 2 13 0 34.3896 1.0733 -36.8629 0.0000 3 13 0 3.0155 1.2166 -0.4786 0.0000 4 13 0 55.9518 0.7023 56.0599 0.0000 5 13 0 12.4728 0.9310 -15.7960 0.0000 6 13 0 15.2698 0.7374 -15.7539 0.0000 7 13 0 22.6554 0.9167 24.4867 0.0000 8 13 0 3.5403 2.5391 3.4272 0.0000 9 13 0 25.5743 0.8347 -27.5088 0.0000 0 14 0 79.3687 0.7126 79.9424 0.0000 1 14 0 13.8382 0.7907 -12.7929 0.0000 2 14 0 43.2218 0.4178 -45.0967 0.0000 3 14 0 70.0377 0.9080 70.9795 0.0000 4 14 0 5.2354 1.0454 -5.5890 0.0000 5 14 0 33.0255 0.8033 -32.5644 0.0000 6 14 0 24.7259 0.6370 25.6187 0.0000 7 14 0 6.3256 1.2374 6.3309 0.0000 8 14 0 38.9031 0.9541 -38.3914 0.0000 9 14 0 10.7783 1.2232 12.6556 0.0000 1 15 0 58.5998 0.6414 -57.0148 0.0000 2 15 0 56.6476 1.0955 55.1793 0.0000 3 15 0 5.0012 1.2112 3.5877 0.0000 4 15 0 49.5063 0.4201 -47.5057 0.0000 5 15 0 21.4242 1.2843 21.9605 0.0000 6 15 0 19.6140 0.7966 19.7272 0.0000 7 15 0 19.8856 0.8694 -22.1084 0.0000 8 15 0 5.7497 1.6745 3.1906 0.0000 0 16 0 30.9938 1.2242 -24.8868 0.0000 1 16 0 6.6307 1.1530 6.6068 0.0000 2 16 0 9.7451 1.3072 9.0948 0.0000 3 16 0 35.8183 0.6193 -32.5553 0.0000 4 16 0 5.4594 1.1843 1.6723 0.0000 5 16 0 8.9886 1.4819 12.3202 0.0000 6 16 0 17.2756 0.7739 -15.4641 0.0000 7 16 0 6.4291 1.5934 1.5419 0.0000 1 17 0 12.3476 1.0487 -12.2755 0.0000 2 17 0 13.7775 0.7863 -12.3105 0.0000 3 17 0 7.6623 0.9682 9.3610 0.0000 4 17 0 7.7863 1.3187 -5.3365 0.0000 5 17 0 7.2474 1.8425 4.1909 0.0000 6 17 0 8.0418 1.3639 -9.3019 0.0000 0 18 0 43.9492 0.7632 -46.0064 0.0000 1 18 0 8.8633 1.0027 11.5067 0.0000 2 18 0 25.0355 1.0129 25.4440 0.0000 3 18 0 30.2233 1.6997 -31.0201 0.0000 4 18 0 7.5174 1.8930 5.2098 0.0000 5 18 0 4.5356 1.9528 4.7211 0.0000 1 19 0 34.0708 0.7861 34.3824 0.0000 2 19 0 21.7607 0.7104 -22.4555 0.0000 3 19 0 11.1008 1.0518 -9.8578 0.0000 -11 1 1 7.5261 2.2214 4.9559 0.0000 -10 1 1 40.2256 0.6116 40.9938 0.0000 -9 1 1 54.5542 0.4252 -55.2877 0.0000 -8 1 1 30.2182 0.4976 -32.1212 0.0000 -7 1 1 40.0639 0.3408 41.0346 0.0000 -6 1 1 7.3367 0.2473 -8.1474 0.0000 -5 1 1 5.0076 0.6148 1.2611 0.0000 -4 1 1 106.8640 0.2948 108.7082 0.0000 -3 1 1 49.7796 0.1297 -46.1820 0.0000 -2 1 1 109.6609 0.3419 -103.0740 0.0000 2 1 1 52.2810 0.2696 -51.1359 0.0000 3 1 1 41.1404 0.1618 43.7004 0.0000 4 1 1 7.5943 0.3219 -7.7133 0.0000 5 1 1 7.9412 0.3344 -7.4645 0.0000 6 1 1 48.9744 0.3239 51.1180 0.0000 7 1 1 35.1430 0.4531 -34.9980 0.0000 8 1 1 7.1213 0.6866 -9.3245 0.0000 9 1 1 50.3744 0.6339 50.2942 0.0000 10 1 1 29.1463 0.9767 -31.4474 0.0000 -11 2 1 57.1797 0.9338 53.6850 0.0000 -10 2 1 23.4940 0.7508 -27.0591 0.0000 -9 2 1 48.7055 0.4516 -47.7854 0.0000 -8 2 1 69.6933 0.3370 68.0926 0.0000 -7 2 1 2.6035 0.7850 -0.1997 0.0000 -6 2 1 87.4866 0.4394 -88.5824 0.0000 -5 2 1 9.7530 0.2894 13.8181 0.0000 -4 2 1 56.6412 0.2541 52.7622 0.0000 -3 2 1 138.1287 0.8575 -136.1154 0.0000 -2 2 1 73.7908 0.3660 76.6814 0.0000 2 2 1 66.1094 0.4435 65.1302 0.0000 3 2 1 127.1818 0.5465 -124.9479 0.0000 4 2 1 15.8893 0.3058 -18.3962 0.0000 5 2 1 6.0718 0.3993 13.3292 0.0000 6 2 1 50.5068 0.3341 -50.8622 0.0000 7 2 1 75.0411 0.2297 -73.4164 0.0000 8 2 1 102.4889 0.6789 101.8531 0.0000 9 2 1 38.8584 1.0926 -38.5101 0.0000 10 2 1 44.7917 0.8749 -39.5464 0.0000 -11 3 1 4.8675 2.7155 6.3480 0.0000 -10 3 1 60.1335 0.9319 -59.2486 0.0000 -9 3 1 80.6825 0.4138 77.9893 0.0000 -8 3 1 35.4690 0.3725 34.8511 0.0000 -7 3 1 69.1515 0.2660 -69.7686 0.0000 -6 3 1 7.1675 0.3927 8.6960 0.0000 -5 3 1 88.3578 0.3317 87.0694 0.0000 -4 3 1 197.3272 0.9950 -193.0661 0.0000 -3 3 1 100.8724 0.3866 101.9562 0.0000 -2 3 1 137.3011 0.6848 138.8960 0.0000 -1 3 1 300.2438 3.2768 -291.3374 0.0000 0 3 1 26.0656 0.2971 -20.3666 0.0000 1 3 1 55.1472 0.2145 61.8614 0.0000 2 3 1 45.0691 0.3948 -42.7260 0.0000 3 3 1 79.3032 0.3461 -80.0408 0.0000 4 3 1 76.8351 0.4555 80.2776 0.0000 5 3 1 76.7384 0.5361 -73.6855 0.0000 6 3 1 51.7017 0.4705 -54.8398 0.0000 7 3 1 58.3592 0.3177 58.1020 0.0000 8 3 1 7.3011 0.5640 -7.3162 0.0000 9 3 1 42.8038 0.5591 -41.9723 0.0000 10 3 1 42.1019 0.9265 42.2502 0.0000 -12 4 1 14.3550 1.5625 16.7649 0.0000 -11 4 1 25.9690 1.1903 -26.8770 0.0000 -10 4 1 14.3768 1.7032 16.9010 0.0000 -9 4 1 21.9075 0.7934 23.9870 0.0000 -8 4 1 39.5641 0.3132 -41.5738 0.0000 -7 4 1 10.4204 0.4901 13.4033 0.0000 -6 4 1 52.0815 0.2148 55.0276 0.0000 -5 4 1 3.2040 1.0128 -1.4970 0.0000 -4 4 1 28.4235 0.5725 -27.2297 0.0000 -3 4 1 122.8432 0.3021 124.0749 0.0000 -2 4 1 25.6687 0.2033 -27.1741 0.0000 -1 4 1 11.6380 0.6261 10.1959 0.0000 0 4 1 156.7974 0.5365 160.1005 0.0000 1 4 1 33.7762 0.2909 -33.7455 0.0000 2 4 1 9.8068 0.4647 -12.4183 0.0000 3 4 1 74.7107 0.7482 75.1510 0.0000 4 4 1 39.8693 0.2415 41.1755 0.0000 5 4 1 7.4667 0.4568 -10.0825 0.0000 6 4 1 27.5834 0.2279 30.0133 0.0000 7 4 1 22.5988 0.3619 24.5724 0.0000 8 4 1 32.3843 0.5613 -34.9965 0.0000 9 4 1 5.8127 1.9486 -7.3627 0.0000 10 4 1 22.8039 1.3105 22.1812 0.0000 11 4 1 25.1921 1.4319 -26.2468 0.0000 -12 5 1 8.0409 2.4301 5.6065 0.0000 -11 5 1 6.2711 3.2571 4.1169 0.0000 -10 5 1 13.4239 1.7151 -13.5217 0.0000 -9 5 1 13.4452 0.9087 11.7250 0.0000 -8 5 1 21.6099 0.4518 -24.5646 0.0000 -7 5 1 14.3392 0.8212 -13.6621 0.0000 -6 5 1 4.2908 0.7679 -3.3643 0.0000 -5 5 1 5.5590 0.9010 5.0373 0.0000 -4 5 1 53.5804 0.3855 -50.7488 0.0000 -3 5 1 21.6299 0.4142 21.6047 0.0000 -2 5 1 69.0405 0.3343 68.7142 0.0000 -1 5 1 30.6496 1.1618 32.2308 0.0000 0 5 1 5.5371 0.4787 8.1091 0.0000 1 5 1 33.2228 0.6847 -29.4783 0.0000 2 5 1 19.1470 0.8249 13.1858 0.0000 3 5 1 15.1889 0.5185 -12.8190 0.0000 4 5 1 11.2490 0.9858 5.3856 0.0000 5 5 1 5.8343 0.4588 -4.3099 0.0000 6 5 1 31.6496 0.3479 -31.8749 0.0000 7 5 1 25.6209 0.3775 25.9619 0.0000 8 5 1 31.9375 0.5889 33.2880 0.0000 9 5 1 9.9254 1.9889 6.4558 0.0000 10 5 1 10.6219 2.3634 10.0768 0.0000 11 5 1 8.0193 2.6273 -2.9479 0.0000 -12 6 1 16.4078 1.9271 15.1903 0.0000 -11 6 1 29.7384 1.3422 -28.7704 0.0000 -10 6 1 8.8615 2.1518 8.1657 0.0000 -9 6 1 24.7318 0.8500 23.7680 0.0000 -8 6 1 38.5647 0.4219 -38.3776 0.0000 -7 6 1 7.7650 0.6802 7.8112 0.0000 -6 6 1 49.8628 0.3285 51.2083 0.0000 -5 6 1 45.7815 0.2191 -46.1504 0.0000 -4 6 1 47.6174 0.1998 -46.3741 0.0000 -3 6 1 99.6611 0.5680 99.6074 0.0000 -2 6 1 26.8472 0.5453 -28.1105 0.0000 -1 6 1 93.0220 0.3011 -89.8571 0.0000 0 6 1 99.6625 0.6929 99.4699 0.0000 1 6 1 23.1995 0.2496 23.9158 0.0000 2 6 1 61.7957 0.2686 -60.0049 0.0000 3 6 1 96.9170 0.6298 95.3625 0.0000 4 6 1 8.1795 0.4486 -6.8256 0.0000 5 6 1 24.5741 0.2552 -28.4643 0.0000 6 6 1 25.2701 0.4615 27.1394 0.0000 7 6 1 54.8689 0.3571 54.7374 0.0000 8 6 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