#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:30:06 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180786 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/17/2011705.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_2011705_Fobs loop_ _publ_author_name 'Kubicki, Maciej' 'Borowiak, Teresa' 'Suwi\'nski, Jerzy' 'Wagner, Pawe\/l' _publ_section_title ; Two 1-substituted 4-nitroimidazoles ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 106 _journal_page_last 108 _journal_volume 57 _journal_year 2001 _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 11.0880 _cell_length_b 6.8840 _cell_length_c 21.9760 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.7801 _cod_data_source_file de1151Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ppp in Pbca' _shelx_refln_list_code 3 _shelx_f_calc_maximum 186.56 #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 4 0 0 53.8359 0.1522 55.3459 0.0000 6 0 0 68.3174 0.7075 64.8999 0.0000 8 0 0 43.7075 0.4804 -43.4439 0.0000 10 0 0 7.5529 1.1578 7.3251 0.0000 12 0 0 8.6655 1.1847 -10.2638 0.0000 14 0 0 7.8490 1.9005 -7.6131 0.0000 2 1 0 174.2364 0.8826 175.6261 0.0000 4 1 0 11.6419 0.1191 -10.7981 0.0000 6 1 0 0.0000 1.0177 -1.1060 0.0000 8 1 0 39.3719 0.4946 36.2092 0.0000 10 1 0 8.0765 1.0349 -8.6899 0.0000 12 1 0 3.3375 2.4354 2.9728 0.0000 14 1 0 11.5701 0.7841 9.7870 0.0000 0 2 0 54.5477 0.4075 -56.2402 0.0000 2 2 0 144.1528 0.1619 142.6726 0.0000 4 2 0 70.4949 0.2370 69.5648 0.0000 6 2 0 37.6123 0.9798 -36.3051 0.0000 8 2 0 37.2958 0.4717 37.5462 0.0000 10 2 0 45.3792 1.0489 -45.6816 0.0000 12 2 0 20.4782 0.6023 19.3884 0.0000 2 3 0 45.3713 0.6136 47.2437 0.0000 4 3 0 20.5671 0.3139 19.8512 0.0000 6 3 0 49.0179 0.3221 47.4153 0.0000 8 3 0 20.7148 0.4174 20.4910 0.0000 10 3 0 7.1028 0.9558 6.8014 0.0000 12 3 0 16.8781 0.6596 -17.4154 0.0000 0 4 0 23.8517 0.3232 24.5051 0.0000 2 4 0 23.1260 0.4520 -23.4767 0.0000 4 4 0 25.8355 0.3874 26.2422 0.0000 6 4 0 17.4266 0.3279 -16.8954 0.0000 8 4 0 8.7036 0.5064 8.8587 0.0000 10 4 0 25.0542 1.0528 25.3685 0.0000 12 4 0 1.7558 3.9416 -0.3243 0.0000 2 5 0 5.7357 0.5398 5.0318 0.0000 4 5 0 25.8414 0.5403 24.1051 0.0000 6 5 0 8.2746 0.5595 8.5948 0.0000 8 5 0 2.9360 2.2388 -2.2135 0.0000 10 5 0 2.3466 2.3641 -3.8243 0.0000 0 6 0 10.5363 0.8957 -11.4982 0.0000 2 6 0 17.1681 0.4067 -16.2379 0.0000 4 6 0 3.2851 1.7192 -3.5058 0.0000 6 6 0 1.6871 2.2542 3.5568 0.0000 8 6 0 6.7731 1.1131 7.7946 0.0000 10 6 0 12.0540 1.2045 12.0561 0.0000 2 7 0 2.2653 2.4514 1.6009 0.0000 4 7 0 1.1194 3.7991 -2.0938 0.0000 6 7 0 3.6812 2.6840 -3.9372 0.0000 8 7 0 19.5109 0.9637 -18.4953 0.0000 0 8 0 9.1543 1.4668 -11.4470 0.0000 2 8 0 3.9228 1.9021 -2.6259 0.0000 4 8 0 3.2260 3.4726 3.3713 0.0000 6 8 0 7.8312 1.9223 7.7753 0.0000 1 1 1 10.8922 0.1826 -11.4572 0.0000 2 1 1 102.7875 0.8743 -103.1552 0.0000 3 1 1 32.7932 0.2466 34.8565 0.0000 4 1 1 1.5755 0.6272 -0.4065 0.0000 5 1 1 10.6695 0.1273 10.4896 0.0000 6 1 1 41.1012 0.2925 -40.2839 0.0000 7 1 1 12.4366 0.1912 12.6795 0.0000 8 1 1 12.6886 0.3554 -12.7504 0.0000 9 1 1 15.9839 0.5472 15.7622 0.0000 10 1 1 0.0000 2.5516 0.6200 0.0000 11 1 1 11.7470 0.5606 11.5277 0.0000 12 1 1 15.3630 0.5589 15.5153 0.0000 13 1 1 4.4325 1.6227 -4.9690 0.0000 14 1 1 0.0000 2.3980 0.6216 0.0000 0 2 1 191.8620 0.4160 186.5606 0.0000 1 2 1 85.3497 0.3202 -85.7915 0.0000 2 2 1 2.7306 0.4356 -1.9838 0.0000 3 2 1 5.6003 0.2166 5.8921 0.0000 4 2 1 14.1529 0.3504 13.8403 0.0000 5 2 1 7.2806 0.2197 -7.3797 0.0000 6 2 1 24.7160 0.6053 23.2825 0.0000 7 2 1 23.2334 0.3472 -23.2757 0.0000 8 2 1 11.3217 0.5166 -11.1319 0.0000 9 2 1 14.3972 0.7144 14.4079 0.0000 10 2 1 15.4187 0.7025 -15.8159 0.0000 11 2 1 3.4332 1.6119 2.2417 0.0000 12 2 1 2.7650 2.0564 -0.7738 0.0000 13 2 1 3.6775 1.4149 -1.8746 0.0000 1 3 1 11.3748 0.1337 11.3704 0.0000 2 3 1 36.8350 0.3433 36.5664 0.0000 3 3 1 32.4772 0.3625 32.2008 0.0000 4 3 1 37.4690 0.3659 -36.0306 0.0000 5 3 1 22.0549 0.2872 -22.1032 0.0000 6 3 1 2.1827 1.0129 1.5981 0.0000 7 3 1 13.6548 0.3720 13.0093 0.0000 8 3 1 12.4752 0.2534 13.2692 0.0000 9 3 1 6.0601 0.5483 -6.0930 0.0000 10 3 1 3.1693 1.5225 2.3126 0.0000 11 3 1 15.7024 0.4425 14.5811 0.0000 12 3 1 8.0030 0.7249 7.6685 0.0000 13 3 1 4.7636 1.6477 -3.0786 0.0000 0 4 1 26.9150 0.2115 27.3663 0.0000 1 4 1 2.6958 0.6382 -2.8895 0.0000 2 4 1 45.4381 0.4756 43.5986 0.0000 3 4 1 2.1173 0.9613 -2.4422 0.0000 4 4 1 26.8257 0.2626 25.5307 0.0000 5 4 1 1.2767 1.4996 -2.1249 0.0000 6 4 1 11.2383 0.3083 -11.1774 0.0000 7 4 1 5.5594 0.4702 6.0304 0.0000 8 4 1 2.5492 1.2028 2.3705 0.0000 9 4 1 30.2546 0.5195 -29.8422 0.0000 10 4 1 12.2217 0.5649 -11.9641 0.0000 11 4 1 25.8981 0.4549 24.5643 0.0000 12 4 1 6.9024 1.3187 7.0558 0.0000 1 5 1 13.7518 0.2526 13.8084 0.0000 2 5 1 3.4589 0.5408 3.7655 0.0000 3 5 1 24.5557 0.3714 -24.1479 0.0000 4 5 1 21.4504 0.2961 21.1013 0.0000 5 5 1 23.2303 0.2278 22.6639 0.0000 6 5 1 2.4787 1.3506 1.5441 0.0000 7 5 1 1.8025 1.7413 -1.2400 0.0000 8 5 1 20.3894 0.3042 20.0787 0.0000 9 5 1 15.9101 0.4910 -14.8267 0.0000 10 5 1 3.3302 1.5711 -2.3091 0.0000 11 5 1 8.0874 1.1769 -7.6298 0.0000 0 6 1 20.8400 0.4461 20.7066 0.0000 1 6 1 6.4307 0.5573 -7.2361 0.0000 2 6 1 2.1605 1.7406 -0.1799 0.0000 3 6 1 2.5196 1.3836 1.5703 0.0000 4 6 1 15.9395 0.3503 15.7753 0.0000 5 6 1 9.1882 0.5968 -8.8093 0.0000 6 6 1 8.1138 0.6894 -7.8939 0.0000 7 6 1 12.1441 0.5575 12.4708 0.0000 8 6 1 3.8222 1.5878 3.3432 0.0000 9 6 1 3.7711 1.7413 3.3003 0.0000 10 6 1 0.0000 3.4071 2.0790 0.0000 1 7 1 4.8134 0.9299 4.4766 0.0000 2 7 1 4.8351 0.9347 4.9717 0.0000 3 7 1 5.4756 1.2780 5.6018 0.0000 4 7 1 6.1736 0.9597 6.1644 0.0000 5 7 1 21.5352 0.4634 -21.1794 0.0000 6 7 1 12.4321 0.6593 12.0454 0.0000 7 7 1 7.9940 0.9519 8.4420 0.0000 8 7 1 3.6106 2.7490 -0.2550 0.0000 0 8 1 3.7811 2.0839 3.9414 0.0000 1 8 1 3.3615 2.0597 -2.2733 0.0000 2 8 1 3.4203 2.1787 0.6397 0.0000 3 8 1 15.4018 0.7561 15.4506 0.0000 4 8 1 2.9985 2.5787 -0.7016 0.0000 5 8 1 5.4648 1.7224 -5.0571 0.0000 2 0 2 104.1846 0.2330 -107.0361 0.0000 3 0 2 3.4331 0.4595 -3.0773 0.0000 4 0 2 42.4942 0.2103 -40.5925 0.0000 5 0 2 63.0317 0.6519 62.0324 0.0000 6 0 2 26.7818 0.2179 25.8644 0.0000 7 0 2 8.8077 0.4723 -8.5524 0.0000 8 0 2 22.7482 0.3293 -23.9830 0.0000 9 0 2 19.9875 0.8711 21.9499 0.0000 10 0 2 21.3625 0.4607 21.9590 0.0000 11 0 2 28.4019 0.4541 -28.6471 0.0000 12 0 2 11.8317 1.3101 -12.5357 0.0000 13 0 2 5.2127 1.6705 5.3230 0.0000 14 0 2 17.6127 1.0082 -16.8146 0.0000 1 1 2 29.2856 0.5521 30.2921 0.0000 2 1 2 9.3399 0.3082 10.1183 0.0000 3 1 2 28.0360 0.3632 -25.6828 0.0000 4 1 2 42.9089 0.3404 43.0621 0.0000 5 1 2 9.4816 0.3726 9.3699 0.0000 6 1 2 45.4550 0.3439 -44.5110 0.0000 7 1 2 18.2128 0.2016 17.4114 0.0000 8 1 2 22.5755 0.2292 21.3143 0.0000 9 1 2 8.6171 0.5232 9.2947 0.0000 10 1 2 7.0859 0.5496 -7.8728 0.0000 11 1 2 6.0579 0.9332 6.6851 0.0000 12 1 2 7.4928 0.8392 9.3279 0.0000 13 1 2 1.7899 2.6231 -2.3359 0.0000 14 1 2 11.2537 0.6949 10.0663 0.0000 0 2 2 139.7495 0.8531 -143.7425 0.0000 1 2 2 140.7292 0.1927 142.1853 0.0000 2 2 2 7.7959 0.1479 -8.2931 0.0000 3 2 2 33.1052 0.2257 -33.1662 0.0000 4 2 2 2.7244 0.3571 2.2657 0.0000 5 2 2 6.8290 0.1757 7.8800 0.0000 6 2 2 16.4675 0.3237 -15.7931 0.0000 7 2 2 4.3673 0.4132 4.2168 0.0000 8 2 2 18.9224 0.3863 19.7974 0.0000 9 2 2 7.4733 0.5698 7.5354 0.0000 10 2 2 27.5354 0.6200 -27.8367 0.0000 11 2 2 3.3400 1.6417 -0.9402 0.0000 12 2 2 3.3078 1.5934 0.3478 0.0000 13 2 2 3.5745 1.7116 -3.2340 0.0000 1 3 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