#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/02/2200258.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_2200258_Fobs loop_ _publ_author_name 'Larsson, Krister' _publ_section_title ; Infinite chain of [Ba{Cr(ox)~2~(phen)}~2~]~n~ ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m195 _journal_page_last m197 _journal_volume 57 _journal_year 2001 _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 92.367 _cell_angle_gamma 90.000 _cell_length_a 26.1127 _cell_length_b 10.1535 _cell_length_c 14.6165 _exptl_crystal_F_000 2112.00 _reflns_d_resolution_high 0.7827 _[local]_cod_data_source_file br6013Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' XYZN file = SHELXL INS file, from DIRDIF output for BACR' _shelx_refln_list_code 3 _shelx_f_calc_maximum 515.40 #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 8 0 0 215.0045 1.5614 218.1360 0.0000 10 0 0 180.8062 1.7664 182.7063 0.0000 12 0 0 78.7650 1.3741 77.7648 0.0000 14 0 0 182.0039 2.0690 193.8297 0.0000 16 0 0 246.0619 2.1412 247.6856 0.0000 18 0 0 3.2541 10.6670 6.2442 0.0000 20 0 0 0.0000 10.5991 5.0373 0.0000 22 0 0 147.7066 2.4996 150.2022 0.0000 24 0 0 171.8819 2.8823 171.9821 0.0000 26 0 0 0.0000 11.8471 -8.0338 0.0000 28 0 0 6.9411 12.0765 -15.4813 0.0000 30 0 0 95.6802 1.6050 93.2306 0.0000 32 0 0 60.3967 2.1031 62.1974 0.0000 3 1 0 121.8868 1.5045 116.8041 0.0000 7 1 0 7.5535 11.1825 -8.7255 0.0000 9 1 0 58.3566 1.3017 54.8644 0.0000 11 1 0 126.4005 2.1487 125.8922 0.0000 13 1 0 54.6096 1.3537 55.7659 0.0000 15 1 0 25.0783 2.5894 -27.3951 0.0000 17 1 0 10.9203 10.7881 12.8388 0.0000 19 1 0 53.0660 1.6008 53.3508 0.0000 21 1 0 40.9488 2.0446 39.8650 0.0000 23 1 0 26.2460 3.1278 28.5305 0.0000 25 1 0 54.7851 1.8637 53.2648 0.0000 27 1 0 69.2866 1.7094 68.2547 0.0000 29 1 0 28.2922 3.4357 25.2448 0.0000 31 1 0 0.0000 13.1195 -8.5652 0.0000 33 1 0 14.8594 7.1462 19.5564 0.0000 0 2 0 268.8208 1.1790 -264.9998 0.0000 4 2 0 77.4659 1.3128 -82.6520 0.0000 6 2 0 182.8625 1.6684 -185.9575 0.0000 8 2 0 268.1586 1.6997 -256.2986 0.0000 10 2 0 217.9982 1.9016 -200.0555 0.0000 12 2 0 11.3882 10.5445 5.3810 0.0000 14 2 0 157.4519 2.2567 -154.6243 0.0000 16 2 0 137.6273 2.2405 -139.8824 0.0000 18 2 0 33.4795 2.1958 -29.8304 0.0000 20 2 0 41.2898 1.9387 -37.0501 0.0000 22 2 0 69.2739 1.5152 -67.2792 0.0000 24 2 0 118.9419 2.0499 -117.9930 0.0000 26 2 0 46.9207 2.1065 -46.2672 0.0000 28 2 0 22.2137 4.1184 -26.5512 0.0000 30 2 0 66.3310 1.9703 -66.7405 0.0000 32 2 0 43.2908 2.6133 -41.3185 0.0000 1 3 0 116.1119 1.8220 -115.3564 0.0000 3 3 0 180.1385 1.6437 -182.6359 0.0000 5 3 0 278.7011 1.5988 -273.6956 0.0000 7 3 0 198.3161 1.7896 -184.2847 0.0000 9 3 0 149.1618 2.0399 -137.3343 0.0000 11 3 0 205.6883 2.0789 -200.5487 0.0000 13 3 0 89.8770 1.6495 -91.5039 0.0000 15 3 0 116.7482 1.9800 -110.3448 0.0000 17 3 0 51.8013 1.6163 -50.5704 0.0000 19 3 0 163.7579 2.7185 -163.5748 0.0000 21 3 0 52.5983 1.7781 -51.2837 0.0000 23 3 0 32.9115 2.5315 -31.9314 0.0000 25 3 0 31.9286 2.9165 -33.3205 0.0000 27 3 0 70.2927 1.7489 -68.0669 0.0000 29 3 0 52.3573 2.2934 -51.8724 0.0000 31 3 0 12.7845 13.0090 -13.3450 0.0000 0 4 0 45.3762 1.4041 42.7230 0.0000 2 4 0 0.0000 10.4620 2.8928 0.0000 4 4 0 53.3318 1.2483 52.1873 0.0000 6 4 0 26.8622 2.3262 27.6606 0.0000 8 4 0 95.4839 1.6297 93.2883 0.0000 10 4 0 71.7526 1.2067 70.5608 0.0000 12 4 0 83.8914 1.5141 -78.3730 0.0000 14 4 0 61.6388 1.4180 58.9367 0.0000 16 4 0 21.9620 3.3288 23.5504 0.0000 18 4 0 51.7996 1.7425 -51.5529 0.0000 20 4 0 93.9958 1.5599 92.7039 0.0000 22 4 0 21.1098 3.8501 18.3206 0.0000 24 4 0 33.4581 2.8198 36.6660 0.0000 26 4 0 17.5114 4.7812 -14.5684 0.0000 28 4 0 14.5328 12.7624 -18.4446 0.0000 30 4 0 17.6746 13.4456 13.7461 0.0000 1 5 0 87.6065 1.6177 86.4064 0.0000 3 5 0 274.5416 1.9220 270.2413 0.0000 5 5 0 251.5639 1.9498 253.2798 0.0000 7 5 0 39.4949 1.7166 36.2163 0.0000 9 5 0 47.3441 1.5959 45.9828 0.0000 11 5 0 232.3653 2.3306 221.0048 0.0000 13 5 0 158.0468 2.5712 150.3982 0.0000 15 5 0 33.5922 2.4316 32.0872 0.0000 17 5 0 28.8719 2.9565 28.4309 0.0000 19 5 0 198.7261 2.9183 190.1224 0.0000 21 5 0 60.5924 1.8401 58.1172 0.0000 23 5 0 33.1840 2.7692 30.4238 0.0000 25 5 0 35.6268 2.7398 33.8937 0.0000 27 5 0 98.9365 1.7875 97.0157 0.0000 29 5 0 48.0279 2.5936 49.8311 0.0000 0 6 0 56.3178 1.3489 57.0277 0.0000 2 6 0 87.0762 1.3977 82.6690 0.0000 4 6 0 7.9442 10.2810 5.3688 0.0000 6 6 0 61.5413 1.2941 61.6549 0.0000 8 6 0 147.7261 2.4550 140.8469 0.0000 10 6 0 9.7127 10.8015 4.1893 0.0000 12 6 0 19.8923 3.6956 -19.3051 0.0000 14 6 0 60.9525 1.6282 58.1234 0.0000 16 6 0 96.1134 1.8187 87.9919 0.0000 18 6 0 60.5859 1.8471 54.6779 0.0000 20 6 0 0.0000 12.0045 9.6083 0.0000 22 6 0 60.6768 1.9453 57.8152 0.0000 24 6 0 58.6585 2.0052 51.7549 0.0000 26 6 0 8.7891 13.0533 1.5320 0.0000 28 6 0 0.0000 13.6270 12.5718 0.0000 1 7 0 102.4488 1.7740 -99.8292 0.0000 3 7 0 111.7909 1.9582 -112.4114 0.0000 5 7 0 81.9549 1.3854 -79.6614 0.0000 7 7 0 49.7878 1.5914 49.9076 0.0000 9 7 0 34.3316 2.2603 -37.0081 0.0000 11 7 0 108.1112 1.9493 -108.1196 0.0000 13 7 0 107.4754 1.8392 -102.4966 0.0000 15 7 0 22.2661 3.9253 -22.4692 0.0000 17 7 0 18.2406 5.1050 -18.2013 0.0000 19 7 0 64.1153 1.9429 -62.5533 0.0000 21 7 0 76.1847 1.8013 -72.8762 0.0000 23 7 0 43.9730 2.6749 -42.0660 0.0000 25 7 0 0.0000 13.1854 -16.2366 0.0000 27 7 0 55.9671 2.4957 -55.9719 0.0000 0 8 0 162.8833 2.7481 -153.8819 0.0000 2 8 0 105.8835 1.9363 -101.2719 0.0000 4 8 0 57.8966 1.7142 -58.6151 0.0000 6 8 0 69.7313 1.5052 -67.9579 0.0000 8 8 0 186.4030 2.8045 -183.2539 0.0000 10 8 0 93.8547 1.6057 -91.2188 0.0000 12 8 0 61.3593 1.7572 -58.6823 0.0000 14 8 0 70.1347 1.7237 -67.2799 0.0000 16 8 0 62.9680 1.9847 -60.8452 0.0000 18 8 0 0.0000 12.3250 -6.2413 0.0000 20 8 0 45.7576 2.6152 -46.5302 0.0000 22 8 0 75.5974 2.0313 -70.5703 0.0000 24 8 0 82.2741 2.0800 -78.9226 0.0000 26 8 0 20.2895 14.9797 -17.0131 0.0000 1 9 0 13.2637 12.1361 10.9071 0.0000 3 9 0 0.0000 12.4648 -5.1317 0.0000 5 9 0 13.5719 5.8982 -5.3584 0.0000 7 9 0 14.2886 11.7492 10.6922 0.0000 9 9 0 32.0798 2.8263 35.7590 0.0000 11 9 0 25.5019 3.5073 25.9284 0.0000 13 9 0 4.0913 12.3601 4.4874 0.0000 15 9 0 0.0000 12.8751 -2.8717 0.0000 17 9 0 0.0000 13.1634 -15.7471 0.0000 19 9 0 0.0000 13.6693 -8.7228 0.0000 21 9 0 4.8084 13.7220 -0.6232 0.0000 23 9 0 0.0000 14.1469 7.8691 0.0000 0 10 0 96.3892 1.6440 86.8580 0.0000 2 10 0 58.4326 1.9501 55.2059 0.0000 4 10 0 38.3390 2.5780 35.7225 0.0000 6 10 0 82.1804 1.6748 81.6533 0.0000 8 10 0 107.2441 1.8013 105.0768 0.0000 10 10 0 14.0904 12.7398 16.5959 0.0000 12 10 0 12.8140 6.9801 13.3609 0.0000 14 10 0 77.5983 1.9211 76.9311 0.0000 16 10 0 106.7731 2.0235 102.8130 0.0000 18 10 0 53.9097 2.4925 50.8187 0.0000 20 10 0 10.6990 13.6587 8.4034 0.0000 1 11 0 3.6771 8.3772 1.7903 0.0000 3 11 0 56.9580 2.1655 52.2245 0.0000 5 11 0 96.6531 1.8466 93.0733 0.0000 7 11 0 0.0000 12.6944 -1.8177 0.0000 9 11 0 31.9036 3.3796 30.4869 0.0000 11 11 0 58.9588 2.1890 54.3986 0.0000 13 11 0 43.4422 2.7546 40.6608 0.0000 15 11 0 11.6407 13.0754 13.1089 0.0000 17 11 0 18.8938 13.9101 21.7307 0.0000 0 12 0 75.2002 2.0910 -70.4743 0.0000 2 12 0 27.8519 4.2525 -24.5003 0.0000 4 12 0 12.4271 13.3270 -10.9620 0.0000 6 12 0 0.0000 14.4498 -19.8504 0.0000 8 12 0 43.9075 2.9021 -45.3612 0.0000 10 12 0 22.5282 4.9130 -22.6580 0.0000 12 12 0 18.7976 5.5621 -10.2351 0.0000 -33 1 1 27.7820 3.9251 -30.6644 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35.2432 2.5031 -36.9882 0.0000 25 1 1 55.9478 1.8834 -56.8534 0.0000 27 1 1 93.0982 1.6363 -91.0469 0.0000 29 1 1 41.2258 2.5758 -42.0420 0.0000 31 1 1 18.0644 4.9287 -9.5273 0.0000 33 1 1 53.5319 2.3270 -51.9649 0.0000 -32 2 1 40.7674 2.8652 -44.9195 0.0000 -30 2 1 54.6497 2.2495 -56.1462 0.0000 -28 2 1 23.8711 3.9009 -27.4008 0.0000 -26 2 1 24.9384 3.5702 -25.5393 0.0000 -24 2 1 63.3420 1.7087 -63.4931 0.0000 -22 2 1 35.3300 2.5432 -38.8154 0.0000 -20 2 1 11.0296 6.1469 3.2321 0.0000 -18 2 1 94.9492 1.7077 -92.3934 0.0000 -16 2 1 195.6763 2.3251 -192.3975 0.0000 -14 2 1 110.1946 2.0125 -107.0976 0.0000 -12 2 1 46.7270 1.6432 35.0606 0.0000 -10 2 1 52.7180 1.3945 44.9678 0.0000 -8 2 1 80.5113 1.3341 -84.6425 0.0000 -6 2 1 177.0526 1.7231 -178.6161 0.0000 0 2 1 240.3632 2.7781 -242.1976 0.0000 2 2 1 87.1615 1.4994 88.4871 0.0000 4 2 1 144.9783 1.6480 -138.8273 0.0000 6 2 1 245.7426 1.5772 -242.8774 0.0000 8 2 1 167.0058 1.8341 -161.2255 0.0000 10 2 1 77.4979 1.3913 -73.5525 0.0000 12 2 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1.4250 284.7829 0.0000 1 3 1 177.0714 1.5800 -172.5218 0.0000 3 3 1 280.6961 1.5234 285.2159 0.0000 5 3 1 155.5592 1.8221 157.5541 0.0000 7 3 1 92.0004 1.6070 81.8680 0.0000 9 3 1 29.6469 2.0940 27.0994 0.0000 11 3 1 51.3200 1.4325 53.4204 0.0000 13 3 1 52.0148 1.4762 51.9575 0.0000 15 3 1 91.9841 1.5895 88.3741 0.0000 17 3 1 100.9815 1.7877 101.8242 0.0000 19 3 1 73.7244 1.4016 73.3442 0.0000 21 3 1 41.8158 2.1194 40.7796 0.0000 23 3 1 0.0000 11.9925 13.6129 0.0000 25 3 1 39.0888 2.3509 39.8545 0.0000 27 3 1 76.1139 1.7278 78.0455 0.0000 29 3 1 49.2267 2.2484 48.9726 0.0000 31 3 1 12.8292 12.5456 13.6664 0.0000 -30 4 1 61.4066 2.1084 60.9186 0.0000 -28 4 1 0.0000 13.4134 11.3232 0.0000 -26 4 1 32.0716 3.0181 32.1810 0.0000 -24 4 1 113.2798 2.0803 113.1629 0.0000 -22 4 1 81.7007 1.5497 81.6409 0.0000 -20 4 1 26.9048 3.1575 27.9746 0.0000 -18 4 1 127.0140 2.2412 123.0542 0.0000 -16 4 1 166.0558 2.6710 160.0885 0.0000 -14 4 1 104.6009 1.8468 96.4200 0.0000 -12 4 1 11.2436 5.8119 -16.1864 0.0000 -10 4 1 179.3698 2.1836 171.4245 0.0000 -8 4 1 220.9334 2.0020 223.3696 0.0000 -6 4 1 161.8728 1.9932 158.9239 0.0000 -4 4 1 123.4603 2.0312 117.8488 0.0000 -2 4 1 181.8955 1.8097 183.8762 0.0000 0 4 1 343.4211 1.3528 346.3236 0.0000 2 4 1 115.7642 1.8945 112.6457 0.0000 4 4 1 182.8808 1.8625 172.6521 0.0000 6 4 1 285.3102 1.8595 279.2411 0.0000 8 4 1 264.1929 1.9741 264.7195 0.0000 10 4 1 61.1595 1.2822 62.2867 0.0000 12 4 1 0.0000 10.7075 6.5576 0.0000 14 4 1 129.9720 2.3473 129.5549 0.0000 16 4 1 160.9522 2.6720 154.5009 0.0000 18 4 1 35.9333 2.3187 35.2768 0.0000 20 4 1 91.4955 1.6739 86.7834 0.0000 22 4 1 78.8939 1.5737 78.2302 0.0000 24 4 1 76.9805 1.5969 74.0841 0.0000 26 4 1 17.1760 12.3951 22.6858 0.0000 28 4 1 38.2185 2.8319 38.4772 0.0000 30 4 1 92.5270 1.8009 90.6666 0.0000 -29 5 1 17.5935 5.6410 11.3631 0.0000 -27 5 1 7.2255 13.0533 3.0441 0.0000 -25 5 1 4.0950 11.9442 1.4331 0.0000 -23 5 1 35.3764 2.7361 37.0190 0.0000 -21 5 1 59.6614 1.8483 58.7696 0.0000 -19 5 1 8.9007 11.9804 5.5865 0.0000 -17 5 1 51.4883 1.9037 -50.7487 0.0000 -15 5 1 19.3362 3.7174 -14.3560 0.0000 -13 5 1 8.5105 11.1954 11.3768 0.0000 -11 5 1 21.6828 3.2021 21.9049 0.0000 -9 5 1 0.0000 11.0917 -15.4512 0.0000 -7 5 1 4.4761 10.3788 -1.7516 0.0000 -5 5 1 25.3040 2.4533 27.5749 0.0000 -3 5 1 51.3356 1.3764 -47.7650 0.0000 -1 5 1 37.7162 1.6784 -39.5885 0.0000 1 5 1 69.2019 1.3692 64.2394 0.0000 3 5 1 85.5915 1.4554 81.4669 0.0000 5 5 1 10.5057 9.9382 -3.9387 0.0000 7 5 1 10.0213 10.3370 -10.1577 0.0000 9 5 1 3.9929 10.4343 -3.2259 0.0000 11 5 1 63.5862 1.3488 57.8913 0.0000 13 5 1 11.3268 11.0395 -1.9946 0.0000 15 5 1 12.3458 11.6256 12.8857 0.0000 17 5 1 8.8083 11.8958 -12.9881 0.0000 19 5 1 83.8634 1.4707 79.6597 0.0000 21 5 1 0.0000 12.3718 5.4638 0.0000 23 5 1 39.9039 2.4052 36.6188 0.0000 25 5 1 17.6104 5.2181 19.2383 0.0000 27 5 1 19.0118 5.1987 5.5427 0.0000 29 5 1 0.0000 12.7737 6.9885 0.0000 -28 6 1 13.1028 13.4026 -14.8169 0.0000 -26 6 1 73.0850 1.9782 -76.6723 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