#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:16:34 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180993 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/73/2207355.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_2207355_Fobs loop_ _publ_author_name 'Poulsen, Rasmus D.' 'Overgaard, Jacob' 'Chevallier, Marie-Agnes' 'Clausen, Henrik F.' 'Iversen, Bo B.' _publ_section_title ; Poly[sesqui(\m~4~-biphenyl-4,4'-dicarboxylato-\k^4^O:O':O'':O''')(diethylformamide-\kO)gadolinium] ; _journal_coeditor_code TK6263 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2308 _journal_page_last m2310 _journal_volume 61 _journal_year 2005 _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 116.252 _cell_angle_gamma 90.000 _cell_length_a 29.9380 _cell_length_b 8.8060 _cell_length_c 19.6782 _exptl_crystal_F_000 2448.00 _reflns_d_resolution_high 0.6743 _cod_data_source_file tk6263Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 04macGdBPDCDEF_0m in C2/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 635.35 #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 4 0 0 413.6347 3.2305 413.5169 0.0000 6 0 0 398.1777 3.0161 -409.1306 0.0000 8 0 0 114.0025 2.2256 119.3745 0.0000 10 0 0 103.9048 2.2791 -114.3426 0.0000 12 0 0 127.1688 2.3942 141.2280 0.0000 14 0 0 529.3141 4.8733 -540.5710 0.0000 16 0 0 405.6569 4.9202 414.7712 0.0000 18 0 0 307.0602 4.3242 -318.8431 0.0000 20 0 0 275.9148 5.4254 282.0475 0.0000 22 0 0 297.1754 4.6104 -308.5253 0.0000 24 0 0 237.1274 3.9946 240.0270 0.0000 26 0 0 254.8636 4.2807 -261.3918 0.0000 28 0 0 219.8155 4.4631 218.1629 0.0000 30 0 0 205.0402 7.9195 -196.8181 0.0000 32 0 0 185.7218 5.9199 184.3715 0.0000 34 0 0 144.3491 11.7179 -141.0874 0.0000 36 0 0 162.5183 9.1069 174.7441 0.0000 38 0 0 119.6415 21.1360 -137.2178 0.0000 1 1 0 51.1789 3.4703 -54.4874 0.0000 3 1 0 65.8871 0.8985 -66.5584 0.0000 5 1 0 66.8716 1.1382 69.6224 0.0000 7 1 0 4.5879 7.3364 -4.7044 0.0000 9 1 0 0.0000 14.6727 4.4860 0.0000 11 1 0 30.9737 3.0035 26.9201 0.0000 13 1 0 74.3489 1.9338 72.3103 0.0000 15 1 0 28.5360 4.1492 21.0867 0.0000 17 1 0 34.6681 3.9032 -32.4692 0.0000 19 1 0 24.7923 6.4814 24.9137 0.0000 21 1 0 137.8609 2.4539 -139.9733 0.0000 23 1 0 77.3882 2.8414 77.7189 0.0000 25 1 0 43.3401 4.0979 -34.7438 0.0000 27 1 0 81.7052 4.3474 81.4308 0.0000 29 1 0 18.0398 12.1892 -18.6937 0.0000 31 1 0 7.9110 14.0480 8.5328 0.0000 33 1 0 13.8054 19.4102 -25.0057 0.0000 35 1 0 64.6354 7.3274 65.5927 0.0000 37 1 0 65.1420 7.9196 -64.0803 0.0000 39 1 0 42.9271 11.4269 44.6310 0.0000 0 2 0 199.9929 1.7761 -197.9529 0.0000 2 2 0 135.5254 1.9969 136.3960 0.0000 4 2 0 188.4287 1.5260 -189.0945 0.0000 6 2 0 245.0732 1.9325 245.6503 0.0000 8 2 0 269.6602 2.0386 -269.4961 0.0000 10 2 0 184.0164 1.9303 183.7439 0.0000 12 2 0 49.3622 2.3986 -51.2106 0.0000 14 2 0 85.2271 2.3816 85.4926 0.0000 16 2 0 79.4810 2.4474 -77.8845 0.0000 18 2 0 74.2496 2.5059 73.6373 0.0000 20 2 0 141.2655 2.3947 -141.3451 0.0000 22 2 0 139.7779 2.5412 137.0588 0.0000 24 2 0 118.3385 2.5728 -114.5058 0.0000 26 2 0 128.9806 3.2785 127.4819 0.0000 28 2 0 109.7310 3.0059 -109.2433 0.0000 30 2 0 96.3140 4.6539 91.6793 0.0000 32 2 0 84.9247 8.9628 -84.3517 0.0000 34 2 0 81.9971 7.2199 84.4512 0.0000 36 2 0 68.4458 7.6609 -57.7368 0.0000 38 2 0 46.7323 10.4965 39.4914 0.0000 1 3 0 13.3754 3.1615 -8.5080 0.0000 3 3 0 11.6846 5.7904 6.1137 0.0000 5 3 0 10.0443 8.1106 8.8352 0.0000 7 3 0 107.8827 1.5679 -105.1931 0.0000 9 3 0 86.5569 1.3679 -78.9401 0.0000 11 3 0 29.2324 2.8931 -33.2027 0.0000 13 3 0 105.9148 1.6769 101.0807 0.0000 15 3 0 67.7213 2.2479 -68.6231 0.0000 17 3 0 93.3884 1.9923 91.2161 0.0000 19 3 0 113.5794 2.2339 -115.2440 0.0000 21 3 0 192.9747 3.0678 195.6187 0.0000 23 3 0 29.7755 6.2488 -28.8690 0.0000 25 3 0 70.8482 3.3424 71.2393 0.0000 27 3 0 91.2876 3.2426 -87.4619 0.0000 29 3 0 72.4093 3.9712 75.0745 0.0000 31 3 0 87.7346 4.1451 -83.5835 0.0000 33 3 0 89.9465 5.0774 85.0316 0.0000 35 3 0 115.2553 5.6502 -113.4457 0.0000 37 3 0 122.9634 5.7087 110.4530 0.0000 0 4 0 289.5254 2.2200 -294.0318 0.0000 2 4 0 231.1100 1.8297 234.7122 0.0000 4 4 0 224.4030 2.0728 -225.5143 0.0000 6 4 0 302.1345 2.7712 302.6488 0.0000 8 4 0 158.3560 1.7090 -163.4048 0.0000 10 4 0 196.3470 1.6368 199.5271 0.0000 12 4 0 178.3101 1.8024 -178.9376 0.0000 14 4 0 200.0988 2.3246 203.2933 0.0000 16 4 0 228.7139 2.4036 -228.6691 0.0000 18 4 0 183.4029 3.5046 182.2829 0.0000 20 4 0 237.3278 2.9934 -240.7592 0.0000 22 4 0 165.6122 2.6044 166.6875 0.0000 24 4 0 139.5521 3.4544 -136.6406 0.0000 26 4 0 110.3903 2.9879 106.0472 0.0000 28 4 0 105.8571 3.2756 -100.8246 0.0000 30 4 0 118.5900 5.2774 109.1756 0.0000 32 4 0 109.7912 6.2395 -102.5632 0.0000 34 4 0 101.5430 4.8307 97.3615 0.0000 36 4 0 83.7310 6.0603 -88.5842 0.0000 1 5 0 5.8762 6.9168 0.7421 0.0000 3 5 0 67.5029 2.0046 60.6692 0.0000 5 5 0 67.4117 3.7637 -68.0694 0.0000 7 5 0 7.7127 9.1500 14.6244 0.0000 9 5 0 9.1080 8.4713 -14.0347 0.0000 11 5 0 56.1664 2.2586 54.6804 0.0000 13 5 0 0.0000 16.7652 -9.7248 0.0000 15 5 0 38.1435 3.5476 -38.9656 0.0000 17 5 0 6.8644 10.0829 -19.4315 0.0000 19 5 0 91.0663 2.6932 90.2497 0.0000 21 5 0 11.8790 11.7280 6.6268 0.0000 23 5 0 8.0211 11.9802 9.1270 0.0000 25 5 0 58.6032 5.9169 -61.3447 0.0000 27 5 0 24.5587 10.6755 32.8991 0.0000 29 5 0 35.2629 8.6341 -36.7641 0.0000 31 5 0 0.0000 23.7095 6.6420 0.0000 33 5 0 66.0293 6.4042 -62.3145 0.0000 35 5 0 0.0000 25.1775 16.5148 0.0000 0 6 0 215.1985 2.2401 216.3264 0.0000 2 6 0 287.8406 2.2330 -290.1575 0.0000 4 6 0 272.0512 3.2331 268.6783 0.0000 6 6 0 244.3042 3.1502 -245.8301 0.0000 8 6 0 311.5346 3.8006 315.4854 0.0000 10 6 0 296.6176 2.5661 -296.1552 0.0000 12 6 0 307.9546 2.4991 311.9393 0.0000 14 6 0 282.3117 3.3253 -285.2275 0.0000 16 6 0 293.6697 2.7071 296.9056 0.0000 18 6 0 259.7283 3.1585 -265.8794 0.0000 20 6 0 175.7798 4.4745 179.2204 0.0000 22 6 0 166.6464 3.1465 -166.4249 0.0000 24 6 0 191.6933 3.6619 191.3023 0.0000 26 6 0 156.3610 4.4893 -156.2061 0.0000 28 6 0 154.3778 4.5470 150.2898 0.0000 30 6 0 200.3421 5.9944 -201.8980 0.0000 32 6 0 152.8293 5.9765 152.3991 0.0000 34 6 0 152.5046 5.5456 -149.9222 0.0000 1 7 0 61.6709 2.1942 -60.2945 0.0000 3 7 0 33.3379 4.5663 32.4539 0.0000 5 7 0 93.2356 4.0819 -94.5123 0.0000 7 7 0 17.5849 9.1379 27.4860 0.0000 9 7 0 0.0000 20.1657 2.0277 0.0000 11 7 0 4.6402 14.0480 -9.2833 0.0000 13 7 0 0.0000 17.4640 3.4305 0.0000 15 7 0 77.2108 3.3956 74.8351 0.0000 17 7 0 0.0000 19.4102 -2.0377 0.0000 19 7 0 74.4874 4.0875 76.7813 0.0000 21 7 0 33.9285 9.4722 -41.4592 0.0000 23 7 0 23.1313 10.2374 35.8012 0.0000 25 7 0 81.8512 3.9264 -77.8682 0.0000 27 7 0 54.1666 5.9331 55.4213 0.0000 29 7 0 69.7844 10.1801 -65.4691 0.0000 31 7 0 78.6815 5.8044 72.8534 0.0000 33 7 0 47.7195 9.0387 -49.3241 0.0000 0 8 0 0.9218 15.4664 -0.2069 0.0000 2 8 0 48.6084 3.6538 46.0038 0.0000 4 8 0 30.6119 6.9069 -18.9635 0.0000 6 8 0 0.0000 18.4627 2.5602 0.0000 8 8 0 65.5340 6.0655 -69.6635 0.0000 10 8 0 52.2070 7.6138 52.3012 0.0000 12 8 0 124.5331 3.9389 -118.3561 0.0000 14 8 0 63.9832 3.7010 69.2373 0.0000 16 8 0 44.3389 5.9130 -47.8724 0.0000 18 8 0 71.2395 4.5112 74.0877 0.0000 20 8 0 0.0000 20.8939 -8.6125 0.0000 22 8 0 0.0000 21.0366 10.1425 0.0000 24 8 0 35.6252 10.6829 -31.5362 0.0000 26 8 0 43.5303 9.3257 40.9885 0.0000 28 8 0 0.0000 24.0849 -18.1940 0.0000 30 8 0 0.0000 24.9388 22.7061 0.0000 1 9 0 15.4608 13.3943 14.4769 0.0000 3 9 0 37.3888 9.9528 -35.8977 0.0000 5 9 0 48.8750 4.4990 51.1378 0.0000 7 9 0 46.7982 6.3252 -37.4620 0.0000 9 9 0 68.7344 7.1365 66.4169 0.0000 11 9 0 38.5289 12.0728 -32.1776 0.0000 13 9 0 6.5112 15.8483 12.7919 0.0000 15 9 0 45.0700 8.2565 -38.3144 0.0000 17 9 0 16.9124 20.8939 12.6060 0.0000 19 9 0 39.6592 10.6625 -46.8104 0.0000 21 9 0 19.4124 16.7652 32.2254 0.0000 23 9 0 71.8409 9.3001 -67.4433 0.0000 25 9 0 79.6114 13.1728 75.7396 0.0000 27 9 0 49.9802 10.3220 -54.4905 0.0000 0 10 0 157.8186 5.5197 -159.2953 0.0000 2 10 0 174.9921 3.9630 176.2113 0.0000 4 10 0 157.9315 3.0524 -161.2078 0.0000 6 10 0 156.6627 3.9409 160.7039 0.0000 8 10 0 136.6721 4.1460 -133.9682 0.0000 10 10 0 151.4790 5.1365 151.3210 0.0000 12 10 0 181.7246 4.8401 -181.4722 0.0000 14 10 0 161.9458 4.6479 161.0101 0.0000 16 10 0 124.1777 5.5847 -122.0719 0.0000 18 10 0 130.9145 5.6204 127.7143 0.0000 20 10 0 97.3614 8.0785 -103.7354 0.0000 22 10 0 95.5811 6.7247 87.1930 0.0000 24 10 0 133.4575 7.7312 -131.7372 0.0000 1 11 0 13.3942 14.6727 -24.9204 0.0000 3 11 0 45.4875 12.0852 42.8437 0.0000 5 11 0 0.0000 22.1445 13.3852 0.0000 7 11 0 0.0000 24.2087 14.9422 0.0000 9 11 0 28.5084 11.8664 -15.7034 0.0000 11 11 0 14.6698 15.4664 -23.0230 0.0000 13 11 0 0.0000 22.8096 6.9108 0.0000 15 11 0 0.0000 22.5459 10.5826 0.0000 17 11 0 28.7143 21.4587 -26.0655 0.0000 19 11 0 22.6096 18.3001 3.0468 0.0000 21 11 0 0.0000 28.5186 -2.6675 0.0000 0 12 0 126.0693 9.8615 123.9249 0.0000 2 12 0 139.8498 6.7731 -145.3432 0.0000 4 12 0 151.3345 5.4767 150.6384 0.0000 6 12 0 153.5584 5.6177 -146.5636 0.0000 8 12 0 127.1937 5.9178 135.5765 0.0000 10 12 0 116.2222 6.1126 -121.7392 0.0000 12 12 0 134.9086 4.8271 128.7297 0.0000 14 12 0 151.9146 6.0682 -147.2665 0.0000 1 13 0 0.0000 23.8353 -10.8444 0.0000 3 13 0 33.5369 19.6700 7.9813 0.0000 -39 1 1 47.6548 9.9383 -43.9527 0.0000 -37 1 1 68.9826 8.3369 60.5489 0.0000 -35 1 1 0.0000 32.1649 -12.2151 0.0000 -33 1 1 61.4326 5.7821 63.2275 0.0000 -31 1 1 33.5823 7.5552 -35.9566 0.0000 -29 1 1 47.0929 4.8489 47.2464 0.0000 -27 1 1 52.3109 4.0419 -50.8559 0.0000 -25 1 1 25.2289 6.7045 23.8182 0.0000 -23 1 1 72.1179 2.8145 -72.9966 0.0000 -21 1 1 17.7965 8.0788 -21.3711 0.0000 -19 1 1 39.0555 3.8978 -38.4974 0.0000 -17 1 1 63.3725 2.2687 63.2449 0.0000 -15 1 1 68.2032 2.1080 -62.4433 0.0000 -13 1 1 10.3739 8.1106 5.4976 0.0000 -11 1 1 98.9703 1.7945 -94.5754 0.0000 -9 1 1 36.0731 2.3445 34.4253 0.0000 -7 1 1 16.0858 4.2061 17.7972 0.0000 -5 1 1 48.8068 1.2130 -48.6019 0.0000 -3 1 1 205.4663 1.3995 205.6808 0.0000 -1 1 1 59.4962 0.9950 -57.0298 0.0000 1 1 1 168.5584 1.2544 170.3953 0.0000 3 1 1 77.0016 0.9885 -77.3246 0.0000 5 1 1 75.2847 1.2357 75.1428 0.0000 7 1 1 144.0143 1.8792 -145.3484 0.0000 9 1 1 120.0254 1.6911 124.9866 0.0000 11 1 1 153.4654 2.5350 -154.6351 0.0000 13 1 1 141.9713 1.9658 143.6797 0.0000 15 1 1 78.8342 2.1456 -81.2754 0.0000 17 1 1 103.4781 2.3702 104.3901 0.0000 19 1 1 47.6714 4.0804 -47.2256 0.0000 21 1 1 114.3571 3.0322 115.4619 0.0000 23 1 1 149.0591 2.6667 -151.8920 0.0000 25 1 1 119.5961 2.7579 117.2044 0.0000 27 1 1 119.3842 3.2587 -115.2842 0.0000 29 1 1 123.2880 3.0183 118.7579 0.0000 31 1 1 127.2791 4.7842 -123.4150 0.0000 33 1 1 70.2597 6.7408 79.9662 0.0000 35 1 1 104.7877 5.8111 -102.7999 0.0000 37 1 1 120.6920 5.8161 118.8644 0.0000 -38 2 1 149.5872 5.5407 148.8437 0.0000 -36 2 1 148.9808 5.2226 -147.2921 0.0000 -34 2 1 206.1074 4.9240 198.8060 0.0000 -32 2 1 185.1114 4.1576 -184.6732 0.0000 -30 2 1 205.8331 3.3281 205.2860 0.0000 -28 2 1 209.5809 3.1476 -212.7258 0.0000 -26 2 1 225.4121 3.5268 224.3422 0.0000 -24 2 1 231.6257 2.9575 -227.6302 0.0000 -22 2 1 254.6266 3.3547 257.9603 0.0000 -20 2 1 290.0888 3.0029 -299.5716 0.0000 -18 2 1 262.3438 2.6435 266.3241 0.0000 -16 2 1 337.6530 3.3814 -341.8607 0.0000 -14 2 1 306.1728 2.6242 309.1527 0.0000 -12 2 1 437.3187 3.3263 -433.4470 0.0000 -10 2 1 375.2499 2.7271 377.0045 0.0000 -8 2 1 386.8561 2.7764 -391.5460 0.0000 -6 2 1 394.9109 2.5699 398.2332 0.0000 -4 2 1 351.5599 2.2854 -346.7747 0.0000 -2 2 1 263.5604 2.0858 261.3693 0.0000 0 2 1 188.7816 1.4784 -188.8899 0.0000 2 2 1 494.3128 3.2165 495.8976 0.0000 4 2 1 374.9294 2.4813 -380.2354 0.0000 6 2 1 459.2383 2.9466 460.6138 0.0000 8 2 1 369.4751 2.7468 -376.1011 0.0000 10 2 1 418.5039 3.1121 423.5418 0.0000 12 2 1 263.3633 2.2479 -266.6666 0.0000 14 2 1 260.5667 2.4343 264.3919 0.0000 16 2 1 302.0879 2.9396 -303.3971 0.0000 18 2 1 168.4547 2.5103 170.5971 0.0000 20 2 1 276.1019 3.2775 -282.6777 0.0000 22 2 1 203.5491 3.1162 207.5079 0.0000 24 2 1 128.8512 2.8224 -123.4100 0.0000 26 2 1 201.5220 3.2315 206.2061 0.0000 28 2 1 177.8448 3.0910 -180.2319 0.0000 30 2 1 153.2036 3.9194 150.9214 0.0000 32 2 1 154.3892 6.6831 -146.4466 0.0000 34 2 1 146.4702 5.1967 138.8859 0.0000 36 2 1 156.8938 7.5467 -145.0982 0.0000 38 2 1 70.5680 12.2243 74.5330 0.0000 -39 3 1 31.2647 15.9599 -15.9575 0.0000 -37 3 1 0.0000 26.5644 4.3285 0.0000 -35 3 1 21.5598 16.0359 -13.9856 0.0000 -33 3 1 10.7379 16.2213 3.9293 0.0000 -31 3 1 12.4588 13.6157 -17.3001 0.0000 -29 3 1 10.3668 12.4694 16.2721 0.0000 -27 3 1 29.1355 9.8694 -31.1807 0.0000 -25 3 1 31.8820 5.8359 40.2117 0.0000 -23 3 1 40.6259 6.0371 49.3012 0.0000 -21 3 1 43.1942 4.5033 44.3624 0.0000 -19 3 1 70.9601 2.6221 70.4851 0.0000 -17 3 1 59.3998 2.7052 -57.4411 0.0000 -15 3 1 4.8904 9.4712 -2.3222 0.0000 -13 3 1 0.0000 15.4664 -9.3575 0.0000 -11 3 1 49.2742 2.0597 -42.8787 0.0000 -9 3 1 17.2878 4.4029 -11.2559 0.0000 -7 3 1 118.6985 1.3538 -117.3477 0.0000 -5 3 1 67.3263 1.5074 62.2273 0.0000 -3 3 1 19.2501 3.5147 22.8024 0.0000 -1 3 1 145.7853 1.2183 143.4022 0.0000 1 3 1 14.6439 3.4652 -11.9450 0.0000 3 3 1 169.2466 1.6990 -165.3768 0.0000 5 3 1 3.4435 6.9168 10.2042 0.0000 7 3 1 42.2005 2.0041 -40.5654 0.0000 9 3 1 72.6162 1.5141 70.2300 0.0000 11 3 1 26.5329 3.5062 24.2418 0.0000 13 3 1 18.8860 5.3737 -15.9416 0.0000 15 3 1 68.4612 2.3472 68.3622 0.0000 17 3 1 16.5191 8.1916 15.2876 0.0000 19 3 1 12.4447 10.3752 -23.2554 0.0000 21 3 1 55.6386 3.6481 -57.0592 0.0000 23 3 1 91.4183 3.0529 -89.3483 0.0000 25 3 1 59.7791 3.9613 64.5132 0.0000 27 3 1 33.4783 7.0734 -31.5751 0.0000 29 3 1 42.4510 6.5744 37.9531 0.0000 31 3 1 29.9085 9.6143 -10.1586 0.0000 33 3 1 22.3752 16.0359 7.7190 0.0000 35 3 1 36.2275 12.3729 34.5642 0.0000 37 3 1 22.3340 19.2555 21.3580 0.0000 -38 4 1 139.2797 9.7762 -138.2586 0.0000 -36 4 1 123.7240 4.7166 117.6941 0.0000 -34 4 1 106.3889 5.1671 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