#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219718.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_2219718_Fobs loop_ _publ_author_name 'Cai, Shuang-Lian' 'Ying, Shao-Ming' 'Li, Hui' 'Chen, Yun' _publ_section_title ; cis-Dichloridobis(1,10-phenanthroline)cobalt(II) dimethylformamide solvate ; _journal_coeditor_code SJ2538 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1328 _journal_page_last m1329 _journal_volume 64 _journal_year 2008 _space_group_IT_number 60 _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.3450 _cell_length_b 12.3423 _cell_length_c 12.3420 _exptl_crystal_F_000 1156.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file sj2538Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C in Pbcn' _shelx_refln_list_code 3 _shelx_F_calc_maximum 201.97 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' 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 90.4099 0.2833 86.9557 0.0000 4 0 0 38.3655 0.3281 37.2108 0.0000 6 0 0 77.4939 0.3759 -75.9252 0.0000 8 0 0 12.5824 0.3842 13.9480 0.0000 10 0 0 130.6526 0.8673 130.0505 0.0000 12 0 0 123.0080 0.8068 121.0664 0.0000 14 0 0 140.0813 0.4750 135.7154 0.0000 16 0 0 36.6240 0.4746 -36.8737 0.0000 18 0 0 7.7821 1.2951 7.4753 0.0000 1 1 0 8.7417 0.1236 -10.2896 0.0000 3 1 0 54.1939 0.1565 53.9573 0.0000 5 1 0 29.1315 0.2497 -29.0833 0.0000 7 1 0 24.2939 0.2205 -24.8814 0.0000 9 1 0 60.2595 0.2718 60.1944 0.0000 11 1 0 72.1880 0.3354 73.4118 0.0000 13 1 0 67.3986 0.3702 66.0998 0.0000 15 1 0 61.1197 0.4344 -60.1122 0.0000 17 1 0 5.5539 0.7339 -5.0351 0.0000 19 1 0 3.2958 1.7218 2.0174 0.0000 0 2 0 126.4631 0.6663 -124.5203 0.0000 2 2 0 143.7966 0.8585 -145.0258 0.0000 4 2 0 99.0021 0.2999 -99.9400 0.0000 6 2 0 80.9118 0.4071 -82.4278 0.0000 8 2 0 104.9044 0.3528 -105.1463 0.0000 10 2 0 40.2669 0.3730 -40.6142 0.0000 12 2 0 89.9761 0.4971 -88.8573 0.0000 14 2 0 48.9056 0.3583 -48.0370 0.0000 16 2 0 1.9992 1.4690 3.1070 0.0000 18 2 0 62.4714 0.6294 -60.3387 0.0000 1 3 0 96.0811 0.4317 -95.3603 0.0000 3 3 0 17.9569 0.1761 16.8444 0.0000 5 3 0 32.5241 0.2215 -34.9580 0.0000 7 3 0 35.0315 0.3481 -35.7472 0.0000 9 3 0 83.3400 0.3895 -81.9443 0.0000 11 3 0 100.7323 0.5459 -98.6725 0.0000 13 3 0 2.7194 0.6792 2.8320 0.0000 15 3 0 18.2873 0.5801 -19.0982 0.0000 17 3 0 15.1835 0.4806 -15.8478 0.0000 19 3 0 22.4451 0.4588 -23.4395 0.0000 0 4 0 41.7019 0.3384 -43.1230 0.0000 2 4 0 58.9697 0.2236 -57.8371 0.0000 4 4 0 121.0745 0.3469 122.1024 0.0000 6 4 0 120.3572 0.4375 122.0780 0.0000 8 4 0 99.8736 0.4003 100.6033 0.0000 10 4 0 43.2496 0.2693 41.4419 0.0000 12 4 0 30.4071 0.3101 -29.8044 0.0000 14 4 0 8.2162 0.4381 7.7614 0.0000 16 4 0 65.0117 0.5156 63.5250 0.0000 18 4 0 48.0863 0.8302 46.1058 0.0000 1 5 0 15.7422 0.2016 -14.2254 0.0000 3 5 0 126.2219 0.4922 124.5547 0.0000 5 5 0 58.8556 0.2631 64.0894 0.0000 7 5 0 87.8770 0.3860 89.4748 0.0000 9 5 0 18.9559 0.3737 19.1624 0.0000 11 5 0 30.3887 0.3113 29.0996 0.0000 13 5 0 17.1241 0.3656 17.4189 0.0000 15 5 0 37.1644 0.5642 36.8321 0.0000 17 5 0 67.7601 0.6360 64.5203 0.0000 0 6 0 49.8646 0.4975 -50.4756 0.0000 2 6 0 55.9968 0.2815 -55.9120 0.0000 4 6 0 63.2784 0.2249 -58.8769 0.0000 6 6 0 71.1497 0.4028 68.6181 0.0000 8 6 0 7.5344 0.4647 6.3692 0.0000 10 6 0 43.3929 0.3499 -43.4477 0.0000 12 6 0 49.4609 0.3956 -49.3434 0.0000 14 6 0 39.1544 0.3731 -39.5597 0.0000 16 6 0 11.7293 0.5868 11.7789 0.0000 1 7 0 76.1935 0.2530 -77.6931 0.0000 3 7 0 41.8396 0.2791 -43.2335 0.0000 5 7 0 6.1439 0.3653 4.8169 0.0000 7 7 0 28.6136 0.3713 -29.3287 0.0000 9 7 0 65.0103 0.3777 -64.9991 0.0000 11 7 0 61.2439 0.4102 -60.4407 0.0000 13 7 0 50.6000 0.3640 -49.4902 0.0000 15 7 0 45.7657 0.5767 -44.6022 0.0000 17 7 0 14.4496 0.5399 -15.0178 0.0000 0 8 0 24.3628 0.3450 24.5211 0.0000 2 8 0 5.7375 0.3818 3.3972 0.0000 4 8 0 36.9251 0.2848 -36.6900 0.0000 6 8 0 4.2109 0.4063 -4.4895 0.0000 8 8 0 15.3527 0.5361 16.1954 0.0000 10 8 0 18.8002 0.6216 19.2701 0.0000 12 8 0 10.8809 0.5008 11.3041 0.0000 14 8 0 3.0238 0.9692 -0.6762 0.0000 16 8 0 4.4489 0.8128 3.8488 0.0000 1 9 0 83.6617 0.3225 83.2615 0.0000 3 9 0 65.4498 0.2789 64.2729 0.0000 5 9 0 7.9991 0.3743 7.0612 0.0000 7 9 0 39.6664 0.3564 -39.3904 0.0000 9 9 0 60.1579 0.6921 59.3791 0.0000 11 9 0 68.0418 0.5078 66.9192 0.0000 13 9 0 54.4183 0.4081 53.5769 0.0000 15 9 0 18.9309 0.4505 19.5755 0.0000 0 10 0 67.5538 0.7501 66.4645 0.0000 2 10 0 44.5184 0.2862 43.4402 0.0000 4 10 0 8.6990 0.3857 -8.3622 0.0000 6 10 0 13.7649 0.3546 -15.2305 0.0000 8 10 0 6.4997 0.5636 -5.0337 0.0000 10 10 0 29.0139 0.4992 28.5772 0.0000 12 10 0 28.6631 0.4118 28.7408 0.0000 14 10 0 23.8321 0.4347 24.2299 0.0000 1 11 0 29.0582 0.2832 -28.5257 0.0000 3 11 0 33.7785 0.3407 -34.0291 0.0000 5 11 0 64.4077 0.3086 -62.7055 0.0000 7 11 0 17.2868 0.3716 -16.2197 0.0000 9 11 0 39.6603 0.4186 -40.9059 0.0000 11 11 0 13.6562 0.4525 13.5188 0.0000 0 12 0 9.1406 0.5627 -8.7028 0.0000 2 12 0 6.8833 0.4673 7.4835 0.0000 4 12 0 47.7408 0.4299 -46.5221 0.0000 6 12 0 50.7195 0.3292 -49.8651 0.0000 8 12 0 53.8523 0.4248 -54.3005 0.0000 10 12 0 14.4715 0.4503 -13.8934 0.0000 1 13 0 6.7516 0.5078 6.9906 0.0000 3 13 0 7.1503 0.4094 6.9909 0.0000 5 13 0 19.9684 0.4033 19.9397 0.0000 7 13 0 25.8477 0.3636 25.5046 0.0000 9 13 0 10.3746 0.4631 11.0437 0.0000 0 14 0 36.9181 0.4750 37.0478 0.0000 2 14 0 26.1818 0.3065 25.8788 0.0000 4 14 0 13.3668 0.5187 13.6427 0.0000 2 1 1 54.6674 0.1342 55.3078 0.0000 3 1 1 27.1007 0.1872 25.9554 0.0000 4 1 1 100.7386 0.2423 -100.2854 0.0000 5 1 1 57.6331 0.1627 56.6710 0.0000 6 1 1 26.7694 0.1362 -27.0602 0.0000 7 1 1 16.8483 0.1572 -19.0420 0.0000 8 1 1 3.7207 0.3469 -2.8567 0.0000 9 1 1 59.3792 0.2164 -61.0512 0.0000 10 1 1 24.2673 0.2514 23.3258 0.0000 11 1 1 100.7764 0.2994 -100.3710 0.0000 12 1 1 6.8625 0.3435 -7.2448 0.0000 13 1 1 99.0928 0.3047 -97.2549 0.0000 14 1 1 24.1474 0.2463 24.0427 0.0000 15 1 1 43.1618 0.2722 -43.0287 0.0000 16 1 1 22.4964 0.2749 -22.6568 0.0000 17 1 1 16.0185 0.3263 16.6096 0.0000 18 1 1 15.9165 0.5437 -16.6697 0.0000 19 1 1 13.8702 0.5038 -13.9756 0.0000 0 2 1 33.2368 0.1315 35.2453 0.0000 1 2 1 22.4720 0.0927 -20.4920 0.0000 2 2 1 156.5732 0.4192 -156.0828 0.0000 3 2 1 85.9154 0.1812 87.4750 0.0000 4 2 1 2.2597 0.3847 -2.4069 0.0000 5 2 1 6.0760 0.2402 -4.6702 0.0000 6 2 1 39.9459 0.1380 39.9418 0.0000 7 2 1 40.4601 0.1794 40.3909 0.0000 8 2 1 6.2484 0.2924 -6.2717 0.0000 9 2 1 13.4170 0.2049 15.0888 0.0000 10 2 1 58.1129 0.2209 -57.3754 0.0000 11 2 1 13.6582 0.3163 -14.4756 0.0000 12 2 1 49.5475 0.2331 -50.3231 0.0000 13 2 1 6.8887 0.3354 6.5332 0.0000 14 2 1 26.9177 0.2304 26.6544 0.0000 15 2 1 34.2550 0.3214 -34.7113 0.0000 16 2 1 6.8313 0.3999 -7.0247 0.0000 17 2 1 2.4898 0.6806 1.3044 0.0000 18 2 1 5.2640 0.6914 5.5966 0.0000 19 2 1 6.4282 0.7177 6.9897 0.0000 1 3 1 6.4695 0.1939 -5.3576 0.0000 2 3 1 136.0970 0.2494 -134.8331 0.0000 3 3 1 55.4690 0.1401 55.8945 0.0000 4 3 1 46.5359 0.1319 -47.4195 0.0000 5 3 1 130.6740 0.3156 132.2666 0.0000 6 3 1 48.9116 0.2680 -46.6713 0.0000 7 3 1 88.3889 0.2484 90.1159 0.0000 8 3 1 94.3628 0.2720 92.2881 0.0000 9 3 1 55.6705 0.2738 56.4021 0.0000 10 3 1 9.9807 0.2378 11.4856 0.0000 11 3 1 13.3173 0.2299 -11.9253 0.0000 12 3 1 29.3532 0.2270 30.0214 0.0000 13 3 1 19.7136 0.2321 20.1900 0.0000 14 3 1 52.3629 0.4249 -51.6860 0.0000 15 3 1 9.8349 0.3921 9.5268 0.0000 16 3 1 19.7512 0.3786 -19.9910 0.0000 17 3 1 66.3475 0.3231 64.4088 0.0000 18 3 1 4.3641 0.5614 4.8598 0.0000 19 3 1 47.1819 0.3716 45.8995 0.0000 0 4 1 48.7768 0.1587 50.5089 0.0000 1 4 1 50.6225 0.1266 -51.6038 0.0000 2 4 1 34.7808 0.1297 36.7846 0.0000 3 4 1 48.2442 0.1217 -47.6049 0.0000 4 4 1 118.8191 0.2862 118.1869 0.0000 5 4 1 17.6725 0.1816 -17.5609 0.0000 6 4 1 57.2863 0.2035 59.9599 0.0000 7 4 1 36.5590 0.2325 35.4833 0.0000 8 4 1 54.6157 0.2163 55.3077 0.0000 9 4 1 40.4982 0.2327 41.2029 0.0000 10 4 1 56.8219 0.1996 55.6065 0.0000 11 4 1 1.9998 0.6714 2.0649 0.0000 12 4 1 3.5138 0.4661 -3.8733 0.0000 13 4 1 41.2356 0.2009 -40.9381 0.0000 14 4 1 19.8180 0.2911 20.7739 0.0000 15 4 1 15.2013 0.3057 -15.2304 0.0000 16 4 1 41.5226 0.3348 41.2869 0.0000 17 4 1 8.3256 0.4334 8.0385 0.0000 18 4 1 45.4891 0.3290 43.7142 0.0000 1 5 1 26.1420 0.1431 -27.5460 0.0000 2 5 1 21.7877 0.1406 -22.1140 0.0000 3 5 1 43.7498 0.1743 -44.7451 0.0000 4 5 1 3.0466 0.2945 1.6321 0.0000 5 5 1 58.5231 0.1963 -56.9052 0.0000 6 5 1 21.9422 0.2044 20.8108 0.0000 7 5 1 26.8188 0.2250 -29.6377 0.0000 8 5 1 20.8878 0.2265 -20.9665 0.0000 9 5 1 25.8447 0.2505 -26.3180 0.0000 10 5 1 13.0770 0.2489 13.0240 0.0000 11 5 1 37.1265 0.2056 -36.9532 0.0000 12 5 1 4.0275 0.3936 -4.4042 0.0000 13 5 1 3.4836 0.5597 3.4239 0.0000 14 5 1 2.8510 0.7114 -3.1791 0.0000 15 5 1 26.1442 0.3687 -25.8960 0.0000 16 5 1 6.1768 0.4950 6.2514 0.0000 17 5 1 12.0329 0.4074 -11.7221 0.0000 18 5 1 3.3823 0.7462 1.7284 0.0000 0 6 1 72.5569 0.2571 -71.0461 0.0000 1 6 1 3.4637 0.3312 3.3932 0.0000 2 6 1 122.7646 0.3126 -119.8559 0.0000 3 6 1 27.1368 0.1721 26.6413 0.0000 4 6 1 62.6799 0.1726 -64.5699 0.0000 5 6 1 21.8202 0.1757 22.9254 0.0000 6 6 1 85.5390 0.2983 -86.4257 0.0000 7 6 1 25.6327 0.2617 -25.7322 0.0000 8 6 1 60.5534 0.2393 -60.4681 0.0000 9 6 1 24.6631 0.2498 -24.2429 0.0000 10 6 1 39.4182 0.2476 -39.6314 0.0000 11 6 1 8.9546 0.3093 8.8592 0.0000 12 6 1 47.2517 0.2836 -47.1620 0.0000 13 6 1 10.2405 0.3416 10.7879 0.0000 14 6 1 38.8912 0.3582 -38.7922 0.0000 15 6 1 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10 1 5.9643 0.3008 -6.1704 0.0000 4 10 1 43.1604 0.1818 -43.6453 0.0000 5 10 1 5.0660 0.3259 4.8178 0.0000 6 10 1 33.4601 0.1848 -34.1320 0.0000 7 10 1 19.1931 0.2239 -19.8909 0.0000 8 10 1 27.9753 0.2257 -27.9704 0.0000 9 10 1 2.7667 0.6790 -0.1711 0.0000 10 10 1 66.2658 0.3060 -66.4955 0.0000 11 10 1 4.2765 0.6102 5.9607 0.0000 12 10 1 42.9210 0.3292 -42.3208 0.0000 13 10 1 2.7651 0.7249 0.1968 0.0000 14 10 1 20.1546 0.3166 -20.4880 0.0000 1 11 1 48.5837 0.2183 -49.0583 0.0000 2 11 1 19.2149 0.2696 -19.0508 0.0000 3 11 1 30.3922 0.2373 -30.8665 0.0000 4 11 1 6.9405 0.2755 -7.0243 0.0000 5 11 1 12.7132 0.2384 -12.8829 0.0000 6 11 1 10.1789 0.2491 10.5555 0.0000 7 11 1 44.1569 0.2629 -44.3232 0.0000 8 11 1 15.3868 0.2658 16.0344 0.0000 9 11 1 24.7240 0.2922 -25.8601 0.0000 10 11 1 2.4744 0.7099 2.4132 0.0000 11 11 1 27.6446 0.3329 -26.5870 0.0000 12 11 1 9.3802 0.5234 -9.9048 0.0000 0 12 1 24.3231 0.3115 -24.0555 0.0000 1 12 1 42.2717 0.2008 -41.5538 0.0000 2 12 1 13.9108 0.2428 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