#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/23/2212350.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_2212350_Fobs loop_ _publ_author_name 'He, Hong-Shan' _publ_section_title ; {Tris[2-(2-pyridylmethyleneamino-\k^2^N,N')ethyl]amine}cadmium(II) bis(perchlorate) ; _journal_coeditor_code SA2029 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m346 _journal_page_last m347 _journal_volume 63 _journal_year 2007 _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 101.140 _cell_angle_gamma 90.000 _cell_length_a 28.4372 _cell_length_b 10.8977 _cell_length_c 19.6203 _exptl_crystal_F_000 2928.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file sa2029Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hhs30 in C 2/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 639.55 #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 2 0 0 8.6834 0.5612 -4.3205 0.0000 4 0 0 271.3714 1.7539 -272.3871 0.0000 6 0 0 53.9370 0.5329 -55.2895 0.0000 8 0 0 137.2245 0.7744 151.1748 0.0000 10 0 0 52.7687 0.5097 48.3687 0.0000 12 0 0 157.1941 0.9563 -153.5507 0.0000 14 0 0 163.4785 0.8844 160.6479 0.0000 16 0 0 76.7927 0.5539 78.5865 0.0000 18 0 0 187.8896 0.9314 -187.1550 0.0000 20 0 0 67.6668 1.0693 -69.9798 0.0000 22 0 0 49.1304 0.7572 52.7872 0.0000 24 0 0 52.2583 0.8724 -52.1942 0.0000 26 0 0 145.2842 1.0242 -140.9303 0.0000 28 0 0 45.8567 1.2935 45.4766 0.0000 30 0 0 44.7281 2.4465 46.3025 0.0000 32 0 0 21.5922 2.8185 -19.6753 0.0000 34 0 0 18.7472 3.2696 -17.1206 0.0000 1 1 0 69.2689 0.3436 71.3741 0.0000 3 1 0 94.8395 0.5076 -98.8327 0.0000 5 1 0 150.6096 0.6372 -141.0418 0.0000 7 1 0 341.2497 1.3722 332.8412 0.0000 9 1 0 111.0338 0.4769 -101.9341 0.0000 11 1 0 199.9813 0.7401 -206.9621 0.0000 13 1 0 64.8097 0.4019 68.0966 0.0000 15 1 0 47.2121 0.4454 49.5613 0.0000 17 1 0 49.7183 0.4069 46.9854 0.0000 19 1 0 88.7032 0.4810 -84.5519 0.0000 21 1 0 59.1254 0.5842 55.1948 0.0000 23 1 0 41.8954 0.6261 42.9053 0.0000 25 1 0 59.7990 0.6596 -62.7168 0.0000 27 1 0 0.0000 3.9758 -1.5615 0.0000 29 1 0 27.9692 1.0833 27.2519 0.0000 31 1 0 15.8019 1.9628 16.3460 0.0000 33 1 0 15.7829 2.7870 -16.6982 0.0000 0 2 0 346.1482 1.7949 -342.1136 0.0000 2 2 0 203.3917 0.8354 -201.1633 0.0000 4 2 0 121.2432 0.5352 119.1267 0.0000 6 2 0 10.3680 0.7561 -7.6914 0.0000 8 2 0 354.1042 1.3508 -359.9082 0.0000 10 2 0 5.7048 1.2084 8.3027 0.0000 12 2 0 79.0967 0.4344 74.8657 0.0000 14 2 0 41.4600 0.4655 -43.4007 0.0000 16 2 0 4.6160 2.0393 4.9158 0.0000 18 2 0 124.5901 0.5530 123.5179 0.0000 20 2 0 86.6303 0.5231 85.9714 0.0000 22 2 0 54.0815 0.5934 -53.2914 0.0000 24 2 0 21.4608 0.9990 17.5442 0.0000 26 2 0 40.1297 0.8878 42.0758 0.0000 28 2 0 3.1387 4.2499 -4.9117 0.0000 30 2 0 16.4382 1.8325 -16.7369 0.0000 32 2 0 16.9758 1.9587 15.4101 0.0000 34 2 0 28.1130 1.6512 25.0601 0.0000 1 3 0 163.7306 0.5880 -163.1960 0.0000 3 3 0 377.6735 1.3299 377.6794 0.0000 5 3 0 37.9309 0.4786 40.3212 0.0000 7 3 0 145.2424 0.5921 -143.2389 0.0000 9 3 0 99.1568 0.4099 -95.7069 0.0000 11 3 0 201.9994 0.7004 198.1872 0.0000 13 3 0 11.0319 0.8418 12.7387 0.0000 15 3 0 174.7646 0.6919 -183.3187 0.0000 17 3 0 44.8438 0.4927 44.8075 0.0000 19 3 0 79.3977 0.5726 82.6184 0.0000 21 3 0 64.5376 0.6143 -64.2881 0.0000 23 3 0 114.9320 0.6758 -111.4793 0.0000 25 3 0 47.7810 0.7785 49.9710 0.0000 27 3 0 42.0045 0.9188 43.7441 0.0000 29 3 0 50.6788 0.9697 -50.5537 0.0000 31 3 0 17.2750 2.0159 -15.2566 0.0000 33 3 0 32.3107 1.3898 33.5246 0.0000 0 4 0 24.9630 0.5580 29.2031 0.0000 2 4 0 72.3539 0.3429 -76.8661 0.0000 4 4 0 57.3816 0.3398 58.1197 0.0000 6 4 0 8.0207 0.8372 12.1361 0.0000 8 4 0 80.8753 0.4002 -89.6561 0.0000 10 4 0 38.5048 0.4987 46.3651 0.0000 12 4 0 27.5359 0.4812 -33.2740 0.0000 14 4 0 37.3855 0.5339 33.6565 0.0000 16 4 0 44.6361 0.5460 -45.5615 0.0000 18 4 0 5.9957 2.6863 -7.8174 0.0000 20 4 0 10.0604 1.6101 9.5358 0.0000 22 4 0 58.4155 0.6939 -56.7422 0.0000 24 4 0 14.4844 1.4779 -15.9619 0.0000 26 4 0 4.7844 4.0128 1.6201 0.0000 28 4 0 0.0000 4.4393 2.1334 0.0000 30 4 0 9.3099 3.6287 -10.1015 0.0000 32 4 0 10.7171 3.4769 1.4042 0.0000 1 5 0 110.6140 0.4186 108.7225 0.0000 3 5 0 153.9743 0.5179 -147.6914 0.0000 5 5 0 241.4561 0.7948 -247.7470 0.0000 7 5 0 165.1372 0.6278 167.3793 0.0000 9 5 0 68.5725 0.4166 64.7288 0.0000 11 5 0 137.5594 0.5897 -142.0101 0.0000 13 5 0 89.1052 0.5273 92.7770 0.0000 15 5 0 122.9802 0.6342 118.1938 0.0000 17 5 0 6.4627 2.3117 -7.1039 0.0000 19 5 0 55.0604 0.6326 -56.2807 0.0000 21 5 0 73.8590 0.6481 71.9452 0.0000 23 5 0 60.4845 0.7831 59.0613 0.0000 25 5 0 38.3120 0.9335 -40.9279 0.0000 27 5 0 13.1274 2.1119 -16.5448 0.0000 29 5 0 29.1582 1.2496 28.4478 0.0000 31 5 0 10.4566 3.5415 10.6087 0.0000 0 6 0 148.0485 0.6946 152.5807 0.0000 2 6 0 86.1217 0.3712 -87.6994 0.0000 4 6 0 142.8542 0.5190 -143.3774 0.0000 6 6 0 121.2899 0.5121 121.3493 0.0000 8 6 0 112.6843 0.4980 113.2019 0.0000 10 6 0 57.8962 0.4688 -55.8406 0.0000 12 6 0 118.7826 0.6041 -120.3229 0.0000 14 6 0 147.5436 0.7196 145.9843 0.0000 16 6 0 78.1370 0.6399 75.8057 0.0000 18 6 0 99.7244 0.6774 -99.9002 0.0000 20 6 0 6.2959 3.1935 2.8360 0.0000 22 6 0 71.8320 0.9569 74.3669 0.0000 24 6 0 30.5849 1.0416 32.7764 0.0000 26 6 0 49.8962 1.0579 -50.3679 0.0000 28 6 0 7.2507 4.1278 11.9323 0.0000 30 6 0 30.6991 1.2629 30.7961 0.0000 1 7 0 5.5183 1.5730 5.5908 0.0000 3 7 0 53.2094 0.4073 55.2961 0.0000 5 7 0 28.3431 0.5186 -29.0865 0.0000 7 7 0 93.3060 0.4848 91.9629 0.0000 9 7 0 19.0103 0.8215 -19.6984 0.0000 11 7 0 19.3575 0.8626 -19.3921 0.0000 13 7 0 18.5558 0.9680 -19.4151 0.0000 15 7 0 24.1691 1.2733 -23.3568 0.0000 17 7 0 10.0067 1.9892 8.4166 0.0000 19 7 0 51.1025 0.8751 -52.2440 0.0000 21 7 0 3.0048 3.9939 9.1727 0.0000 23 7 0 5.9227 4.3097 -2.7629 0.0000 25 7 0 0.0000 4.5112 -3.4193 0.0000 27 7 0 10.8905 3.0393 -7.2501 0.0000 29 7 0 5.0591 5.0104 -8.7092 0.0000 0 8 0 82.5632 0.6286 -79.0056 0.0000 2 8 0 31.4439 0.5212 -30.5854 0.0000 4 8 0 128.2847 0.5641 129.9025 0.0000 6 8 0 20.2345 0.7343 -21.4819 0.0000 8 8 0 67.8345 0.5729 -67.1676 0.0000 10 8 0 74.3274 0.6536 73.6906 0.0000 12 8 0 0.0000 3.4341 3.1414 0.0000 14 8 0 57.7698 0.7317 -57.5427 0.0000 16 8 0 47.2050 0.8040 -46.8051 0.0000 18 8 0 44.8676 1.0925 47.1222 0.0000 20 8 0 13.8145 1.8286 14.1631 0.0000 22 8 0 53.2887 0.9565 -53.4753 0.0000 24 8 0 4.4553 5.1656 7.2101 0.0000 26 8 0 34.9004 1.2922 34.7243 0.0000 1 9 0 91.0077 0.5338 -89.1219 0.0000 3 9 0 73.0981 0.5219 72.3519 0.0000 5 9 0 7.4962 2.0932 9.6760 0.0000 7 9 0 71.3107 0.6068 -72.7416 0.0000 9 9 0 33.9594 0.7789 -35.0140 0.0000 11 9 0 49.3762 0.7092 50.0856 0.0000 13 9 0 14.7645 1.5822 13.5517 0.0000 15 9 0 49.4597 0.8058 -48.6087 0.0000 17 9 0 17.4848 2.0495 17.8071 0.0000 19 9 0 43.6804 0.9357 42.3674 0.0000 21 9 0 8.1607 3.4131 -9.1108 0.0000 23 9 0 10.9228 2.9504 -13.4185 0.0000 25 9 0 18.4789 2.0335 21.7443 0.0000 0 10 0 33.8046 1.0832 33.9169 0.0000 2 10 0 0.0000 3.4692 -2.9329 0.0000 4 10 0 0.0000 3.8281 -4.0004 0.0000 6 10 0 2.6043 3.9878 7.1827 0.0000 8 10 0 0.0000 3.7307 3.3283 0.0000 10 10 0 19.2931 1.1661 19.2508 0.0000 12 10 0 14.4114 1.7662 -15.4534 0.0000 14 10 0 13.2655 1.8645 14.9430 0.0000 16 10 0 20.8322 1.4282 -22.9917 0.0000 18 10 0 9.2121 3.1227 -9.2988 0.0000 20 10 0 2.2666 4.6595 2.0495 0.0000 22 10 0 11.6910 2.7562 7.9870 0.0000 1 11 0 50.5483 0.8134 51.3414 0.0000 3 11 0 32.1668 1.0791 -32.1163 0.0000 5 11 0 30.8910 1.0718 -32.0699 0.0000 7 11 0 68.6679 0.9013 69.2570 0.0000 9 11 0 18.2768 1.6637 16.8981 0.0000 11 11 0 40.6339 0.9169 -39.6337 0.0000 13 11 0 3.9394 4.2023 1.0542 0.0000 15 11 0 21.4581 1.4705 21.5545 0.0000 17 11 0 14.5850 2.1763 -17.2703 0.0000 19 11 0 35.3571 1.1663 -35.6044 0.0000 0 12 0 38.3169 3.5649 37.3008 0.0000 2 12 0 19.2087 1.6973 -19.9949 0.0000 4 12 0 34.2766 1.1725 -34.7905 0.0000 6 12 0 12.5399 2.5047 10.2352 0.0000 8 12 0 29.7313 1.2632 28.7448 0.0000 10 12 0 15.2149 2.1560 -16.0743 0.0000 12 12 0 21.9944 1.7011 -22.6899 0.0000 14 12 0 24.2321 1.6388 23.1573 0.0000 1 13 0 12.3142 3.4046 -12.9514 0.0000 3 13 0 0.0000 5.1665 4.4505 0.0000 5 13 0 5.7346 5.0342 -6.8144 0.0000 7 13 0 4.6213 5.0366 -1.4395 0.0000 -33 1 1 45.2598 1.2600 43.3437 0.0000 -31 1 1 0.0000 4.6807 5.0801 0.0000 -29 1 1 39.1197 0.9175 -37.5025 0.0000 -27 1 1 27.6271 1.0122 29.2930 0.0000 -25 1 1 71.0639 0.6984 73.5679 0.0000 -23 1 1 65.9987 0.5913 -63.1106 0.0000 -21 1 1 112.7193 0.5925 -109.1269 0.0000 -19 1 1 70.0333 0.4855 67.5961 0.0000 -17 1 1 8.6901 1.1110 -9.3857 0.0000 -15 1 1 144.4521 0.5943 -150.0587 0.0000 -13 1 1 118.3219 0.5522 -120.9503 0.0000 -11 1 1 236.1806 0.9267 240.8669 0.0000 -9 1 1 118.1598 0.4923 -125.3002 0.0000 -7 1 1 176.4517 0.6738 -166.1671 0.0000 -5 1 1 191.8531 0.7920 192.6750 0.0000 -3 1 1 393.1954 1.4033 387.9012 0.0000 -1 1 1 130.4113 0.5303 -124.2926 0.0000 1 1 1 233.6313 0.8832 -245.2651 0.0000 3 1 1 330.9422 1.2844 324.7065 0.0000 5 1 1 561.9542 2.0563 568.6979 0.0000 7 1 1 68.7724 0.3298 -75.1782 0.0000 9 1 1 135.7045 0.5338 -120.9434 0.0000 11 1 1 301.0355 0.9949 296.0337 0.0000 13 1 1 5.3178 1.2172 6.4041 0.0000 15 1 1 97.8325 0.4167 -99.5513 0.0000 17 1 1 17.4158 0.5755 12.2515 0.0000 19 1 1 105.9561 0.5642 105.3623 0.0000 21 1 1 48.6545 0.5310 -48.8545 0.0000 23 1 1 103.6006 0.6089 -104.8629 0.0000 25 1 1 10.5931 1.7708 13.0078 0.0000 27 1 1 9.3557 2.5220 9.6848 0.0000 29 1 1 52.6550 0.8599 -51.2919 0.0000 31 1 1 25.0340 1.3825 -23.6200 0.0000 33 1 1 28.5867 2.0301 27.8181 0.0000 -34 2 1 25.3018 1.7941 23.6346 0.0000 -32 2 1 13.0016 2.4738 8.3942 0.0000 -30 2 1 38.1585 1.0144 -37.8333 0.0000 -28 2 1 20.1686 1.3753 -20.2936 0.0000 -26 2 1 66.5791 1.0796 68.9573 0.0000 -24 2 1 20.1129 1.0245 19.2618 0.0000 -22 2 1 74.6153 0.5890 -73.9648 0.0000 -20 2 1 44.1398 0.5881 42.1300 0.0000 -18 2 1 194.4149 0.7338 189.3560 0.0000 -16 2 1 52.4199 0.4202 -47.7852 0.0000 -14 2 1 97.0171 0.4678 -94.7284 0.0000 -12 2 1 249.8693 0.9390 250.3823 0.0000 -10 2 1 231.5947 0.8708 230.4415 0.0000 -8 2 1 56.1196 0.4497 -56.0703 0.0000 -6 2 1 169.0892 0.6514 -171.5702 0.0000 -4 2 1 6.6853 1.4490 4.9428 0.0000 -2 2 1 381.4747 1.3990 383.1680 0.0000 0 2 1 292.9997 1.0805 -290.7207 0.0000 2 2 1 85.7187 0.3894 -85.6711 0.0000 4 2 1 98.9206 0.4245 -99.9711 0.0000 6 2 1 333.8265 1.2271 -330.8743 0.0000 8 2 1 339.7790 1.1941 -347.1516 0.0000 10 2 1 194.9792 0.7006 181.4210 0.0000 12 2 1 99.3875 0.4447 106.2589 0.0000 14 2 1 176.0594 0.6408 -176.9377 0.0000 16 2 1 98.7300 0.4467 -99.3983 0.0000 18 2 1 101.2343 0.4908 103.3841 0.0000 20 2 1 70.6972 0.4992 70.8133 0.0000 22 2 1 70.4605 0.5799 -71.5666 0.0000 24 2 1 31.0384 0.8300 -31.9138 0.0000 26 2 1 66.9582 0.7600 65.5785 0.0000 28 2 1 0.0000 4.1558 -2.9801 0.0000 30 2 1 27.7893 1.2218 -25.8403 0.0000 32 2 1 14.4049 2.3282 15.9913 0.0000 -33 3 1 21.6165 1.8011 -21.3788 0.0000 -31 3 1 9.4752 3.5085 -11.6974 0.0000 -29 3 1 18.8614 1.7212 19.7544 0.0000 -27 3 1 10.4061 2.2868 -11.8336 0.0000 -25 3 1 24.3490 0.9944 -23.1377 0.0000 -23 3 1 11.5833 1.7281 14.3081 0.0000 -21 3 1 44.7027 0.6548 42.4355 0.0000 -19 3 1 33.0951 0.6383 36.5776 0.0000 -17 3 1 27.6150 0.6679 -25.5723 0.0000 -15 3 1 23.2495 0.5592 25.0710 0.0000 -13 3 1 36.3801 0.4964 40.2856 0.0000 -11 3 1 35.7995 0.4121 34.4751 0.0000 -9 3 1 62.3713 0.3901 57.1399 0.0000 -7 3 1 124.2691 0.5158 123.1244 0.0000 -5 3 1 19.2927 0.4079 -15.1004 0.0000 -3 3 1 69.4972 0.3486 -67.7624 0.0000 -1 3 1 21.2152 0.5398 -24.9515 0.0000 1 3 1 337.6880 1.2398 -329.0474 0.0000 3 3 1 132.2428 0.5374 -134.6292 0.0000 5 3 1 77.3800 0.3908 -76.9791 0.0000 7 3 1 38.7928 0.4150 33.3390 0.0000 9 3 1 67.7427 0.3461 65.7374 0.0000 11 3 1 124.0104 0.5066 -127.3599 0.0000 13 3 1 39.2894 0.4792 -39.8468 0.0000 15 3 1 2.5996 2.5750 8.9845 0.0000 17 3 1 49.6564 0.4484 48.1004 0.0000 19 3 1 0.0000 3.0963 -4.5780 0.0000 21 3 1 42.5834 0.6876 45.0151 0.0000 23 3 1 34.9115 0.7575 34.4236 0.0000 25 3 1 27.1516 0.9091 27.5966 0.0000 27 3 1 13.3674 2.0249 14.5294 0.0000 29 3 1 15.0971 2.0023 15.6743 0.0000 31 3 1 4.3630 4.7312 1.8564 0.0000 33 3 1 6.8862 5.1421 -6.3350 0.0000 -32 4 1 13.0926 2.8419 -14.6232 0.0000 -30 4 1 35.9861 1.1941 36.7092 0.0000 -28 4 1 20.6164 1.4605 22.2334 0.0000 -26 4 1 97.4106 0.7807 -93.8863 0.0000 -24 4 1 15.8147 1.3502 -16.9094 0.0000 -22 4 1 90.9214 0.6765 95.2707 0.0000 -20 4 1 3.7635 3.2921 2.7076 0.0000 -18 4 1 154.3699 0.8610 -154.6685 0.0000 -16 4 1 10.0558 1.1970 13.2002 0.0000 -14 4 1 72.9357 0.4358 69.1048 0.0000 -12 4 1 217.2987 0.8656 -221.2902 0.0000 -10 4 1 200.5862 0.7507 -200.3641 0.0000 -8 4 1 198.0289 0.7429 195.0471 0.0000 -6 4 1 134.9733 0.4913 137.1162 0.0000 -4 4 1 222.3560 0.7343 -230.2751 0.0000 -2 4 1 82.0821 0.3671 -73.5154 0.0000 0 4 1 381.2474 1.1686 384.6606 0.0000 2 4 1 10.2004 0.6649 8.9708 0.0000 4 4 1 194.9531 0.6532 -184.3345 0.0000 6 4 1 14.3538 0.5577 20.1694 0.0000 8 4 1 197.7235 0.7407 205.7865 0.0000 10 4 1 10.3246 0.8405 8.2087 0.0000 12 4 1 60.8391 0.3882 -61.1207 0.0000 14 4 1 138.0432 0.6330 139.2531 0.0000 16 4 1 90.7495 0.5304 86.6260 0.0000 18 4 1 136.6729 0.6348 -135.3114 0.0000 20 4 1 48.5499 0.6252 -49.4809 0.0000 22 4 1 88.3902 0.6852 87.4773 0.0000 24 4 1 6.7566 3.0372 8.4943 0.0000 26 4 1 66.3316 0.7557 -65.4734 0.0000 28 4 1 8.7506 3.1007 8.5569 0.0000 30 4 1 32.0606 1.2702 30.9184 0.0000 32 4 1 18.6580 2.1239 -17.5944 0.0000 -31 5 1 2.5001 5.0638 9.2316 0.0000 -29 5 1 30.7252 1.6057 30.9709 0.0000 -27 5 1 0.0000 4.3037 -8.5623 0.0000 -25 5 1 38.8238 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