#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208902.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_2208902_Fobs loop_ _publ_author_name 'Svendsen, Helle' 'Overgaard, Jacob' 'Chevalier, Marie A.' 'Iversen, Bo B.' _publ_section_title ; Triaquatetrakis(dimethylacetamide-\kO)gadolinium(III) hexacyanoferrate(III) dihydrate ; _journal_coeditor_code HG2026 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m989 _journal_page_last m991 _journal_volume 62 _journal_year 2006 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.0883 _cell_length_b 19.2620 _cell_length_c 22.2566 _exptl_crystal_F_000 3280.00 _reflns_d_resolution_high 0.6130 _[local]_cod_data_source_file hg2026Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 05macGdDMA_0m in Pbca' _shelx_refln_list_code 3 _shelx_f_calc_maximum 758.78 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, 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 0 300.1787 1.6564 -298.5676 0.0000 4 0 0 120.6075 0.8265 -118.1782 0.0000 6 0 0 0.0000 3.1277 -0.4802 0.0000 8 0 0 223.5212 1.3979 228.6386 0.0000 10 0 0 21.3786 1.2239 20.3985 0.0000 12 0 0 381.3898 2.6065 -390.1524 0.0000 14 0 0 136.3079 1.9326 145.5405 0.0000 16 0 0 108.8442 1.5289 100.4119 0.0000 18 0 0 61.5770 1.7241 -61.3651 0.0000 20 0 0 120.3571 2.3303 -121.9714 0.0000 22 0 0 0.0000 6.3383 -0.6437 0.0000 24 0 0 116.2969 2.3708 113.1899 0.0000 2 1 0 142.5597 0.5619 138.4971 0.0000 4 1 0 336.3188 1.4215 338.0044 0.0000 6 1 0 232.1553 1.0027 -233.0339 0.0000 8 1 0 273.5090 1.1711 279.0752 0.0000 10 1 0 90.3222 0.6431 89.9309 0.0000 12 1 0 32.8980 0.7047 -34.4362 0.0000 14 1 0 39.2160 0.8266 -36.6317 0.0000 16 1 0 51.8103 1.0074 -53.7475 0.0000 18 1 0 91.1212 1.4857 93.6200 0.0000 20 1 0 71.9738 1.5213 -73.5132 0.0000 22 1 0 0.0000 5.3646 4.0152 0.0000 24 1 0 19.1429 2.6655 18.6292 0.0000 0 2 0 117.2866 1.2862 116.4200 0.0000 2 2 0 96.5709 0.4341 92.5496 0.0000 4 2 0 218.8992 0.9376 -217.0326 0.0000 6 2 0 149.6564 0.7058 148.7619 0.0000 8 2 0 332.4102 1.8208 335.3668 0.0000 10 2 0 121.7025 0.7102 -120.2048 0.0000 12 2 0 42.0030 0.6864 -46.2410 0.0000 14 2 0 47.5596 0.8039 -41.0822 0.0000 16 2 0 107.3779 1.0708 103.2708 0.0000 18 2 0 18.3575 2.1442 -19.8016 0.0000 20 2 0 96.6571 1.5583 -97.5998 0.0000 22 2 0 47.9850 1.6484 48.0333 0.0000 24 2 0 6.9658 5.5723 8.0555 0.0000 2 3 0 649.3252 2.7299 645.0668 0.0000 4 3 0 92.0150 0.4872 -89.0343 0.0000 6 3 0 264.9229 1.1679 -271.8643 0.0000 8 3 0 0.0000 2.2786 8.3764 0.0000 10 3 0 288.6187 1.3749 291.2619 0.0000 12 3 0 45.3515 0.6763 -50.1392 0.0000 14 3 0 200.8109 1.2294 -194.3754 0.0000 16 3 0 48.5919 1.6906 48.9954 0.0000 18 3 0 134.7359 1.5157 137.4677 0.0000 20 3 0 36.8162 1.7299 -38.7227 0.0000 22 3 0 107.5301 1.6315 -109.1917 0.0000 24 3 0 40.1654 2.5843 38.7379 0.0000 0 4 0 135.5245 0.9735 -131.5710 0.0000 2 4 0 71.6185 0.4494 73.5233 0.0000 4 4 0 22.4535 0.5002 24.2359 0.0000 6 4 0 72.5751 0.4574 72.5265 0.0000 8 4 0 93.6798 0.6015 -91.6342 0.0000 10 4 0 96.3835 0.6628 97.4479 0.0000 12 4 0 83.6795 0.6810 84.0333 0.0000 14 4 0 22.0384 1.1029 19.8806 0.0000 16 4 0 75.6726 1.0768 -76.5917 0.0000 18 4 0 22.8762 1.8303 -21.4416 0.0000 20 4 0 58.8218 1.5554 60.7262 0.0000 22 4 0 11.5603 3.9218 -14.3514 0.0000 24 4 0 19.6263 2.5808 -18.4386 0.0000 2 5 0 387.3005 1.9232 376.3713 0.0000 4 5 0 102.8759 0.5348 -96.3049 0.0000 6 5 0 373.6345 1.5657 -367.3443 0.0000 8 5 0 97.1402 0.5914 97.5468 0.0000 10 5 0 248.6511 1.2075 252.8737 0.0000 12 5 0 18.5530 1.0241 15.9444 0.0000 14 5 0 153.7825 1.0912 -150.1897 0.0000 16 5 0 68.1529 1.0092 68.2747 0.0000 18 5 0 64.3427 1.3292 67.7925 0.0000 20 5 0 28.5109 1.9916 -28.5483 0.0000 22 5 0 54.4425 1.6189 -54.1116 0.0000 24 5 0 19.7465 3.1425 24.3526 0.0000 0 6 0 748.4937 5.4527 -758.3923 0.0000 2 6 0 103.7038 0.6140 94.1966 0.0000 4 6 0 417.5799 1.8053 411.8500 0.0000 6 6 0 42.6481 0.4615 -44.2159 0.0000 8 6 0 301.8698 1.3793 -300.6078 0.0000 10 6 0 110.7059 0.6934 113.9118 0.0000 12 6 0 128.0748 0.8755 132.0945 0.0000 14 6 0 18.0347 2.0097 7.8555 0.0000 16 6 0 182.7533 1.9255 -177.8302 0.0000 18 6 0 53.4313 1.3738 54.2334 0.0000 20 6 0 128.5695 2.2199 130.5795 0.0000 22 6 0 52.8288 1.6174 -53.9337 0.0000 24 6 0 66.6543 1.7145 -63.8424 0.0000 2 7 0 22.9918 0.6079 -24.3882 0.0000 4 7 0 276.5868 1.3350 275.0709 0.0000 6 7 0 109.0135 0.5964 -108.3703 0.0000 8 7 0 66.3040 0.5500 70.5173 0.0000 10 7 0 84.4830 0.7400 -84.8352 0.0000 12 7 0 10.0762 1.6556 -10.9797 0.0000 14 7 0 79.2478 0.9779 79.7307 0.0000 16 7 0 32.4704 1.2699 -31.6685 0.0000 18 7 0 52.3589 1.3843 52.4875 0.0000 20 7 0 8.4832 5.0030 -12.3844 0.0000 22 7 0 19.2475 2.5659 20.1479 0.0000 24 7 0 0.0000 5.5110 -6.5058 0.0000 0 8 0 273.7914 2.0457 -281.3446 0.0000 2 8 0 177.0471 1.0200 171.1453 0.0000 4 8 0 171.9205 1.0870 172.3416 0.0000 6 8 0 88.6074 0.5874 -84.1536 0.0000 8 8 0 156.2285 0.9771 -155.9256 0.0000 10 8 0 38.9133 0.7946 -35.0771 0.0000 12 8 0 237.9726 1.3350 243.9294 0.0000 14 8 0 76.7744 0.9805 -85.2412 0.0000 16 8 0 115.9732 1.2074 -111.5380 0.0000 18 8 0 16.7515 2.7530 17.3694 0.0000 20 8 0 66.6150 1.7722 65.4342 0.0000 22 8 0 0.0000 5.3945 -8.9106 0.0000 24 8 0 78.0284 1.6164 -74.4467 0.0000 2 9 0 244.2618 1.5817 -245.6408 0.0000 4 9 0 53.7776 0.5783 -54.6219 0.0000 6 9 0 396.9501 2.0524 396.4739 0.0000 8 9 0 128.9271 0.7463 -130.7370 0.0000 10 9 0 177.3270 0.9771 -177.2215 0.0000 12 9 0 36.6630 0.8058 37.0965 0.0000 14 9 0 166.8600 1.3935 166.4338 0.0000 16 9 0 28.8507 1.3512 29.8427 0.0000 18 9 0 185.3380 1.8850 -187.3452 0.0000 20 9 0 69.1824 1.5637 70.8015 0.0000 22 9 0 76.6312 1.5507 76.7432 0.0000 24 9 0 17.9321 4.6378 -18.7202 0.0000 0 10 0 3.1176 3.3081 -7.5174 0.0000 2 10 0 104.4788 0.7075 -105.4212 0.0000 4 10 0 94.5481 0.7165 94.8022 0.0000 6 10 0 39.7108 0.6649 38.0892 0.0000 8 10 0 57.2582 0.7026 -58.0993 0.0000 10 10 0 12.6492 1.2957 12.5714 0.0000 12 10 0 41.6974 0.8694 -40.0334 0.0000 14 10 0 20.2165 1.5473 20.5203 0.0000 16 10 0 31.5939 1.4303 -28.1506 0.0000 18 10 0 13.2880 3.0526 16.5547 0.0000 20 10 0 9.6112 5.1113 6.7686 0.0000 22 10 0 20.1876 2.7083 -20.1322 0.0000 24 10 0 20.8975 5.6742 16.0724 0.0000 2 11 0 363.5144 1.8887 -356.7831 0.0000 4 11 0 62.0473 0.6346 65.1442 0.0000 6 11 0 133.6134 0.8715 136.0350 0.0000 8 11 0 8.6188 1.6814 9.1703 0.0000 10 11 0 284.2417 1.5403 -287.6335 0.0000 12 11 0 48.8617 1.0055 50.1630 0.0000 14 11 0 162.0298 1.3907 162.6671 0.0000 16 11 0 62.6469 1.6352 -62.3380 0.0000 18 11 0 94.4846 1.5884 -95.6550 0.0000 20 11 0 9.3385 4.6767 10.4927 0.0000 22 11 0 81.3955 1.8357 78.2997 0.0000 24 11 0 24.3691 5.2478 -25.8381 0.0000 0 12 0 395.5565 3.5552 383.5788 0.0000 2 12 0 42.1597 0.6682 -38.0706 0.0000 4 12 0 203.5273 1.4446 -203.9640 0.0000 6 12 0 29.9369 0.7700 29.8442 0.0000 8 12 0 158.1753 1.0532 160.3514 0.0000 10 12 0 67.9171 0.8662 -67.9391 0.0000 12 12 0 121.6167 1.4551 -121.7025 0.0000 14 12 0 15.9429 1.8838 21.8243 0.0000 16 12 0 130.3111 1.4016 129.8508 0.0000 18 12 0 52.6602 1.6051 -53.1454 0.0000 20 12 0 86.0175 1.5919 -86.3312 0.0000 22 12 0 18.6546 2.3547 21.2775 0.0000 2 13 0 57.0804 0.7143 -57.3881 0.0000 4 13 0 0.0000 2.9351 -2.3712 0.0000 6 13 0 50.7844 0.7717 -48.9752 0.0000 8 13 0 47.7761 1.0670 48.1984 0.0000 10 13 0 67.3702 1.0177 -67.8606 0.0000 12 13 0 18.5628 1.7089 16.7698 0.0000 14 13 0 32.2685 1.3971 32.7538 0.0000 16 13 0 29.6046 1.5628 -31.4008 0.0000 18 13 0 6.5621 5.5392 -8.5288 0.0000 20 13 0 4.0075 5.5096 2.7309 0.0000 22 13 0 30.2695 3.3497 28.5089 0.0000 0 14 0 257.3232 2.6649 251.2538 0.0000 2 14 0 14.5728 1.3729 17.6493 0.0000 4 14 0 242.8909 1.4134 -244.6227 0.0000 6 14 0 40.0220 0.8032 39.0799 0.0000 8 14 0 261.1201 1.8959 266.5491 0.0000 10 14 0 108.3652 1.1284 -112.1730 0.0000 12 14 0 144.4182 1.4129 -150.6571 0.0000 14 14 0 21.0371 1.7751 -15.3552 0.0000 16 14 0 130.5739 1.5715 128.3029 0.0000 18 14 0 25.7315 2.1711 -25.6075 0.0000 20 14 0 109.8009 1.8795 -106.4584 0.0000 22 14 0 48.7952 2.8228 49.8992 0.0000 2 15 0 255.1154 1.6254 254.9149 0.0000 4 15 0 70.5607 0.7837 -69.8419 0.0000 6 15 0 64.5848 1.0129 -64.8747 0.0000 8 15 0 23.4378 1.3720 -22.1202 0.0000 10 15 0 180.1395 1.4746 181.9456 0.0000 12 15 0 47.6528 1.2267 -50.3836 0.0000 14 15 0 121.5027 1.3713 -118.4045 0.0000 16 15 0 55.2652 1.4674 55.8463 0.0000 18 15 0 45.2484 1.7509 42.8441 0.0000 20 15 0 0.0000 5.4377 -6.0141 0.0000 22 15 0 67.2214 3.6604 -61.8399 0.0000 0 16 0 171.3708 1.8276 172.0457 0.0000 2 16 0 65.1226 0.9268 -61.7665 0.0000 4 16 0 48.9176 1.1681 -49.5587 0.0000 6 16 0 20.4179 1.4486 18.8668 0.0000 8 16 0 58.3940 1.0857 60.7823 0.0000 10 16 0 66.2270 1.0969 65.0038 0.0000 12 16 0 147.0187 1.4531 -147.0267 0.0000 14 16 0 73.5772 1.3944 75.4168 0.0000 16 16 0 17.0826 2.6855 12.6395 0.0000 18 16 0 18.1002 2.8916 -17.7802 0.0000 20 16 0 19.5945 2.5696 -20.6787 0.0000 22 16 0 20.1578 5.9226 -15.9282 0.0000 2 17 0 203.8399 1.7068 201.8910 0.0000 4 17 0 39.6624 1.1240 39.1341 0.0000 6 17 0 260.5621 1.9204 -261.6604 0.0000 8 17 0 94.8906 1.1241 95.8786 0.0000 10 17 0 133.8032 1.3002 131.2615 0.0000 12 17 0 28.7517 1.5520 -30.3297 0.0000 14 17 0 101.9251 1.4835 -102.5040 0.0000 16 17 0 2.1783 5.3153 7.2002 0.0000 18 17 0 124.3888 1.7883 122.7390 0.0000 20 17 0 60.7047 1.9495 -62.2717 0.0000 0 18 0 260.7736 2.9222 -256.5515 0.0000 2 18 0 125.1839 1.2937 123.9842 0.0000 4 18 0 81.3103 1.1710 80.6328 0.0000 6 18 0 34.0258 1.2336 34.5366 0.0000 8 18 0 80.7921 1.1319 -79.9715 0.0000 10 18 0 29.7309 1.5300 -28.7097 0.0000 12 18 0 124.9879 1.5447 122.3908 0.0000 14 18 0 58.9981 1.4878 -61.7850 0.0000 16 18 0 37.7121 1.7451 -36.3474 0.0000 18 18 0 12.2764 3.9618 13.8854 0.0000 20 18 0 31.1019 2.6471 28.6043 0.0000 2 19 0 116.3145 1.8089 118.5958 0.0000 4 19 0 25.5243 1.7105 -24.2478 0.0000 6 19 0 73.9750 1.2196 -74.8069 0.0000 8 19 0 0.0000 4.6603 5.9750 0.0000 10 19 0 84.4666 1.5002 86.9781 0.0000 12 19 0 34.6489 1.7260 -34.5306 0.0000 14 19 0 87.3875 1.6001 -87.0195 0.0000 16 19 0 48.8526 1.7997 48.6246 0.0000 18 19 0 22.6541 2.8570 21.5772 0.0000 20 19 0 0.0000 8.5256 5.6444 0.0000 0 20 0 230.7160 3.3109 -224.9287 0.0000 2 20 0 43.3788 1.5781 41.3076 0.0000 4 20 0 206.2592 2.1755 209.0015 0.0000 6 20 0 21.1104 1.8694 -22.8667 0.0000 8 20 0 153.5600 1.5392 -155.6491 0.0000 10 20 0 37.6606 1.6450 40.3329 0.0000 12 20 0 135.1983 1.6407 136.8967 0.0000 14 20 0 27.7896 3.3177 -30.8062 0.0000 16 20 0 94.9436 1.9288 -93.0761 0.0000 18 20 0 6.9387 5.7920 9.8937 0.0000 2 21 0 59.3828 2.3077 -60.2022 0.0000 4 21 0 31.1410 1.8367 -29.7583 0.0000 6 21 0 53.7134 1.6157 53.4207 0.0000 8 21 0 9.0339 3.9059 -8.4784 0.0000 10 21 0 37.0971 1.7332 -36.2733 0.0000 12 21 0 16.9118 2.8089 18.1913 0.0000 14 21 0 44.2399 2.0832 44.5012 0.0000 16 21 0 3.8096 6.0869 -4.8996 0.0000 18 21 0 25.4516 4.1899 -25.2457 0.0000 0 22 0 56.4856 2.2855 -53.6400 0.0000 2 22 0 4.8698 5.4139 -11.4317 0.0000 4 22 0 115.6066 1.7371 118.1107 0.0000 6 22 0 27.4320 2.3125 -28.0897 0.0000 8 22 0 87.2513 1.4903 -89.0773 0.0000 10 22 0 28.8078 2.1395 29.7240 0.0000 12 22 0 64.9697 1.5664 64.4780 0.0000 14 22 0 11.3394 4.1185 -8.9117 0.0000 16 22 0 59.1667 1.7838 -54.2107 0.0000 18 22 0 13.1402 9.1472 19.9931 0.0000 2 23 0 167.9004 1.9949 -169.2596 0.0000 4 23 0 17.1955 2.8767 17.7643 0.0000 6 23 0 115.4911 1.7420 113.8655 0.0000 8 23 0 0.0000 5.5606 1.0485 0.0000 10 23 0 127.8628 1.8435 -124.4911 0.0000 12 23 0 19.9366 2.8710 19.1275 0.0000 14 23 0 109.0816 1.8115 106.6834 0.0000 16 23 0 25.6063 3.4559 -28.0776 0.0000 0 24 0 0.0000 7.5936 2.7042 0.0000 2 24 0 38.3148 2.0170 37.8582 0.0000 4 24 0 38.3936 2.3187 -35.3335 0.0000 6 24 0 0.0000 5.5605 -2.6270 0.0000 8 24 0 36.1409 2.6678 33.2687 0.0000 10 24 0 20.9001 3.1295 -20.4965 0.0000 12 24 0 5.0570 6.0099 -11.4167 0.0000 14 24 0 28.8776 3.6596 -26.8634 0.0000 2 25 0 88.6992 1.7290 -88.3298 0.0000 4 25 0 7.5882 5.8405 -8.0207 0.0000 6 25 0 140.1936 1.9871 138.3790 0.0000 8 25 0 32.7623 2.4488 -33.8936 0.0000 10 25 0 62.2067 2.0834 -63.3781 0.0000 12 25 0 14.6081 4.2557 16.2483 0.0000 14 25 0 49.3725 2.4985 50.8864 0.0000 0 26 0 149.0679 4.7972 141.1677 0.0000 2 26 0 34.7315 2.1113 -31.4204 0.0000 4 26 0 94.4707 1.8568 -94.5816 0.0000 6 26 0 16.4911 3.4410 20.1780 0.0000 8 26 0 91.3038 2.0576 92.6246 0.0000 10 26 0 6.6239 6.4927 5.6937 0.0000 12 26 0 99.8308 3.8593 -97.6890 0.0000 14 26 0 26.7258 5.9511 28.0627 0.0000 2 27 0 12.8973 4.2753 -3.5981 0.0000 4 27 0 18.2172 3.2865 16.0308 0.0000 6 27 0 21.9544 2.9065 -23.4918 0.0000 8 27 0 26.3897 2.9767 23.5109 0.0000 10 27 0 15.0691 6.0160 0.6931 0.0000 12 27 0 0.0000 9.2501 9.8574 0.0000 0 28 0 77.2127 2.6332 74.6161 0.0000 2 28 0 8.7094 6.2337 6.7247 0.0000 4 28 0 87.9926 1.8705 -85.7265 0.0000 6 28 0 4.6727 6.2709 9.0823 0.0000 8 28 0 74.1112 5.0266 72.0353 0.0000 10 28 0 18.7267 7.6286 -10.6432 0.0000 2 29 0 85.1361 1.8929 85.0839 0.0000 4 29 0 0.0000 6.4803 0.7331 0.0000 6 29 0 88.1721 2.9146 -84.6022 0.0000 8 29 0 4.3145 9.1568 7.9382 0.0000 0 30 0 15.4574 8.5614 5.5041 0.0000 2 30 0 16.0900 6.3887 15.9955 0.0000 1 1 1 170.9300 1.9195 -176.3623 0.0000 2 1 1 445.6740 1.2495 438.8732 0.0000 3 1 1 54.8902 0.2225 54.1326 0.0000 4 1 1 165.8423 0.5048 -160.2077 0.0000 5 1 1 40.4713 0.2922 -38.0674 0.0000 6 1 1 198.5720 0.6288 -202.9846 0.0000 7 1 1 201.8967 0.6386 -193.2454 0.0000 8 1 1 25.5029 0.3739 -20.8606 0.0000 9 1 1 5.7314 1.2617 3.3581 0.0000 10 1 1 304.9290 1.0340 303.8022 0.0000 11 1 1 118.7092 0.5246 115.1299 0.0000 12 1 1 94.5164 0.4871 -101.3952 0.0000 13 1 1 58.9399 0.5619 60.7214 0.0000 14 1 1 170.7074 0.7720 -168.6259 0.0000 15 1 1 46.0145 0.6866 -47.0419 0.0000 16 1 1 44.5322 0.8773 42.9459 0.0000 17 1 1 35.2869 0.8945 -34.1331 0.0000 18 1 1 111.1121 0.9495 111.8333 0.0000 19 1 1 61.7967 1.0022 60.4878 0.0000 20 1 1 21.8814 1.6095 -23.2885 0.0000 21 1 1 20.7173 1.6821 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