#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204918.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_2204918_Fobs loop_ _publ_author_name 'Wuyts, Cindy' 'Vande Velde, Christophe M. L.' 'Geise, Herman J.' 'Blockhuys, Frank' _publ_section_title ; 4-Hydroxy-2,6-dimethoxybenzaldehyde ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o79 _journal_page_last o80 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.906 _cell_angle_gamma 90.000 _cell_length_a 7.5180 _cell_length_b 14.8008 _cell_length_c 7.6784 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8309 _[local]_cod_data_source_file lh6314Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ohaldkt1 in P 21/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 228.87 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 53.2660 0.1952 53.0063 0.0000 2 0 0 43.2075 0.2975 -43.5478 0.0000 3 0 0 31.2149 0.3720 30.3907 0.0000 4 0 0 44.6381 0.4180 43.1237 0.0000 5 0 0 8.1459 0.4679 -8.4112 0.0000 6 0 0 18.6154 0.4164 18.0933 0.0000 7 0 0 3.7335 1.1406 3.1816 0.0000 8 0 0 11.5162 0.4944 -10.8540 0.0000 9 0 0 3.3346 1.5257 -1.3707 0.0000 1 1 0 12.2261 2.0930 -12.6037 0.0000 2 1 0 42.1565 3.2428 41.2334 0.0000 3 1 0 8.3850 0.3367 8.0057 0.0000 4 1 0 28.3448 1.2781 -26.5070 0.0000 5 1 0 18.3994 0.6302 -17.7190 0.0000 6 1 0 5.7251 0.5269 5.8477 0.0000 7 1 0 0.4603 1.7881 2.3289 0.0000 8 1 0 9.2041 0.4202 9.1071 0.0000 9 1 0 0.0000 2.3935 3.1142 0.0000 0 2 0 8.9599 0.1384 -8.6905 0.0000 1 2 0 7.7589 1.7061 7.6223 0.0000 2 2 0 45.7672 7.4204 -44.6140 0.0000 3 2 0 26.5984 3.1692 25.3897 0.0000 4 2 0 5.5939 0.6144 5.5844 0.0000 5 2 0 4.2173 0.5962 3.6384 0.0000 6 2 0 11.3461 0.8476 -10.9961 0.0000 7 2 0 0.8698 1.6718 -3.2413 0.0000 8 2 0 5.9561 2.5425 -4.8664 0.0000 1 3 0 42.8657 7.2840 41.2217 0.0000 2 3 0 25.9868 5.1006 -22.3821 0.0000 3 3 0 17.9821 3.7353 -18.0050 0.0000 4 3 0 13.4775 1.8413 13.2499 0.0000 5 3 0 5.9753 0.4454 6.1697 0.0000 6 3 0 3.0818 1.2271 -2.7541 0.0000 7 3 0 9.3040 0.7774 9.8774 0.0000 8 3 0 0.0000 1.5454 -0.4996 0.0000 0 4 0 77.9985 0.2915 80.3414 0.0000 1 4 0 5.1125 0.8969 -5.5602 0.0000 2 4 0 3.4480 0.4660 3.8059 0.0000 3 4 0 7.8564 1.4596 6.7090 0.0000 4 4 0 13.1678 1.8271 13.4445 0.0000 5 4 0 14.3331 1.9506 -13.3842 0.0000 6 4 0 3.0091 1.2819 3.0068 0.0000 7 4 0 4.3234 1.3649 3.9726 0.0000 8 4 0 0.0000 2.2491 1.9262 0.0000 1 5 0 20.9650 2.6888 20.6059 0.0000 2 5 0 25.4844 4.2437 23.5591 0.0000 3 5 0 2.5003 1.5118 2.8726 0.0000 4 5 0 1.6423 1.3973 0.9576 0.0000 5 5 0 0.0000 2.0684 0.8379 0.0000 6 5 0 6.9861 0.9645 6.4950 0.0000 7 5 0 0.0000 1.6850 0.0199 0.0000 8 5 0 5.1366 0.6947 5.1086 0.0000 0 6 0 50.1820 0.2495 -50.5792 0.0000 1 6 0 20.0249 1.6419 18.1923 0.0000 2 6 0 0.0000 1.2788 0.9229 0.0000 3 6 0 14.3459 3.0472 -12.3908 0.0000 4 6 0 0.0000 1.9853 1.4669 0.0000 5 6 0 5.8613 1.0027 5.6122 0.0000 6 6 0 34.2982 5.1652 -32.3400 0.0000 7 6 0 15.1917 2.7038 -14.4315 0.0000 8 6 0 3.0395 3.2516 3.8743 0.0000 1 7 0 9.5705 0.8524 -8.9013 0.0000 2 7 0 56.7401 6.7759 -50.6737 0.0000 3 7 0 8.5122 1.2478 -7.5545 0.0000 4 7 0 17.2980 2.8858 16.9278 0.0000 5 7 0 14.5511 3.1226 -12.3675 0.0000 6 7 0 26.0720 4.8427 -25.1494 0.0000 7 7 0 1.3957 1.7159 1.2577 0.0000 8 7 0 0.0000 2.3160 -0.8708 0.0000 0 8 0 23.3355 0.3348 24.2282 0.0000 1 8 0 0.0000 1.7470 -0.4373 0.0000 2 8 0 2.5954 1.1921 2.6635 0.0000 3 8 0 2.3454 1.2988 -2.7089 0.0000 4 8 0 10.8953 1.3994 10.4049 0.0000 5 8 0 0.0000 2.1332 -0.0254 0.0000 6 8 0 3.9620 0.8395 4.4941 0.0000 7 8 0 1.8012 1.5181 1.8039 0.0000 8 8 0 2.5709 1.7636 1.1777 0.0000 1 9 0 18.9446 1.1980 -18.1024 0.0000 2 9 0 0.0000 1.4735 -1.5248 0.0000 3 9 0 4.2446 0.6188 4.1085 0.0000 4 9 0 0.0000 2.1542 1.6868 0.0000 5 9 0 0.0000 2.1418 -0.9142 0.0000 6 9 0 3.5045 0.8858 -1.3538 0.0000 7 9 0 6.8422 1.2494 -5.7488 0.0000 0 10 0 7.7063 0.3490 7.3567 0.0000 1 10 0 17.3128 1.3984 17.0173 0.0000 2 10 0 6.1812 0.4902 -6.1390 0.0000 3 10 0 9.2491 1.3234 -9.2677 0.0000 4 10 0 0.0000 2.5130 -1.1491 0.0000 5 10 0 10.0733 1.7463 9.8974 0.0000 6 10 0 3.4949 1.1756 -3.7186 0.0000 7 10 0 4.0954 1.4078 -2.4413 0.0000 1 11 0 7.4392 0.8651 6.9037 0.0000 2 11 0 1.6090 1.5977 -0.0564 0.0000 3 11 0 0.0000 2.5926 -1.5645 0.0000 4 11 0 3.0565 0.9955 -2.7771 0.0000 5 11 0 2.1064 2.1140 -0.9370 0.0000 6 11 0 5.4809 0.6213 -5.0145 0.0000 7 11 0 0.9607 2.3213 0.3196 0.0000 0 12 0 40.3907 0.7625 39.8514 0.0000 1 12 0 5.3055 0.5792 5.1735 0.0000 2 12 0 5.1062 0.5859 -4.3251 0.0000 3 12 0 11.3562 1.2162 11.1399 0.0000 4 12 0 14.7082 1.2118 14.8652 0.0000 5 12 0 2.9574 1.3635 -2.2840 0.0000 6 12 0 2.1916 1.7662 1.9232 0.0000 1 13 0 18.2281 0.3727 -18.2033 0.0000 2 13 0 3.9592 1.2588 4.2290 0.0000 3 13 0 2.7326 1.5729 1.8856 0.0000 4 13 0 10.4642 1.7093 -10.0762 0.0000 5 13 0 3.1086 2.2652 -3.2265 0.0000 6 13 0 0.0000 2.3668 3.1135 0.0000 0 14 0 7.1926 0.6053 -6.3917 0.0000 1 14 0 1.7049 1.6257 -0.0769 0.0000 2 14 0 4.5341 0.9462 -4.2679 0.0000 3 14 0 2.9923 1.4657 -1.7598 0.0000 4 14 0 4.4912 1.7702 -5.5974 0.0000 5 14 0 0.0000 1.8066 -0.5910 0.0000 1 15 0 5.8840 0.7196 6.4205 0.0000 2 15 0 0.0000 2.2695 1.6989 0.0000 3 15 0 0.0000 2.5142 -0.0927 0.0000 4 15 0 0.0000 2.5773 -0.0320 0.0000 0 16 0 3.0018 2.7116 2.7972 0.0000 1 16 0 4.5111 2.1955 -5.1601 0.0000 2 16 0 0.0000 1.7403 0.1737 0.0000 3 16 0 5.0426 0.8271 6.0001 0.0000 1 17 0 2.3758 2.1332 -4.1201 0.0000 2 17 0 3.1854 2.4678 -4.9282 0.0000 -9 1 1 3.3831 1.1102 -2.2820 0.0000 -8 1 1 8.3870 1.1115 8.3581 0.0000 -7 1 1 0.0000 2.1299 2.2613 0.0000 -6 1 1 0.8700 1.6332 -2.3425 0.0000 -5 1 1 1.0921 1.9390 0.8153 0.0000 -4 1 1 22.5738 1.0626 -21.1780 0.0000 -3 1 1 20.8304 0.9969 -20.7264 0.0000 -2 1 1 15.1750 0.5775 15.6962 0.0000 -1 1 1 15.4202 0.2095 -15.8123 0.0000 0 1 1 29.0146 0.8163 -28.7860 0.0000 1 1 1 30.0823 0.8485 30.3991 0.0000 2 1 1 13.1251 0.7054 13.5627 0.0000 3 1 1 11.7079 0.3671 -12.1513 0.0000 4 1 1 14.6828 0.3959 14.5764 0.0000 5 1 1 13.8641 0.5712 13.4139 0.0000 6 1 1 1.6408 2.0970 1.8674 0.0000 7 1 1 0.0000 2.9005 0.8668 0.0000 8 1 1 3.3072 1.7360 -4.0229 0.0000 -8 2 1 0.0000 2.7241 -2.7144 0.0000 -7 2 1 7.3789 0.4623 -7.0561 0.0000 -6 2 1 6.9784 0.5291 -6.6726 0.0000 -5 2 1 10.2118 0.6208 9.8614 0.0000 -4 2 1 21.4309 1.5375 20.7062 0.0000 -3 2 1 4.4203 0.5556 4.5164 0.0000 -2 2 1 7.8759 1.0378 -7.5822 0.0000 -1 2 1 18.4960 3.4336 16.4579 0.0000 0 2 1 60.7423 0.7585 60.8597 0.0000 1 2 1 46.6246 3.0372 46.4163 0.0000 2 2 1 3.8817 0.5033 3.6614 0.0000 3 2 1 4.0126 0.4131 -3.8184 0.0000 4 2 1 5.9828 0.3676 5.9535 0.0000 5 2 1 13.2434 0.9514 13.2081 0.0000 6 2 1 5.0798 0.5583 3.5247 0.0000 7 2 1 4.2380 2.1658 -4.1704 0.0000 8 2 1 5.4738 0.6212 -4.4433 0.0000 -8 3 1 4.6453 0.7477 4.5666 0.0000 -7 3 1 0.0000 1.6570 0.3913 0.0000 -6 3 1 8.6327 0.3652 -7.6962 0.0000 -5 3 1 1.4570 2.0958 -1.7845 0.0000 -4 3 1 0.3266 1.6435 2.4852 0.0000 -3 3 1 6.5870 1.4164 -6.7215 0.0000 -2 3 1 8.4602 1.8946 -6.6607 0.0000 -1 3 1 19.1291 2.2661 18.5508 0.0000 0 3 1 9.7017 0.1960 9.7960 0.0000 1 3 1 15.3972 1.8334 -16.2353 0.0000 2 3 1 9.0704 1.0515 -8.0918 0.0000 3 3 1 3.9821 0.4446 4.4688 0.0000 4 3 1 1.6927 1.5444 -2.7104 0.0000 5 3 1 0.0000 1.9994 -1.5025 0.0000 6 3 1 3.1754 0.9287 3.4882 0.0000 7 3 1 4.7085 0.6945 5.4523 0.0000 8 3 1 0.0000 1.7469 -0.9295 0.0000 -8 4 1 0.0000 2.2422 -1.2373 0.0000 -7 4 1 3.9306 1.2923 4.1309 0.0000 -6 4 1 12.1736 1.5125 11.6146 0.0000 -5 4 1 15.4906 2.2640 13.9644 0.0000 -4 4 1 9.3444 1.7793 8.2608 0.0000 -3 4 1 22.0710 5.7578 -19.1173 0.0000 -2 4 1 7.2872 1.6031 -5.8746 0.0000 -1 4 1 11.4969 1.3616 11.3765 0.0000 0 4 1 21.9087 0.8008 22.0618 0.0000 1 4 1 18.7657 2.5365 19.5850 0.0000 2 4 1 14.0858 1.9916 13.8863 0.0000 3 4 1 3.5813 0.5037 -3.7319 0.0000 4 4 1 10.5353 1.0544 -10.1203 0.0000 5 4 1 4.9956 0.5373 4.8204 0.0000 6 4 1 11.2678 1.3178 10.7804 0.0000 7 4 1 9.2362 0.7650 9.0271 0.0000 8 4 1 0.0000 2.2566 2.1127 0.0000 -8 5 1 3.4864 2.0197 -2.4407 0.0000 -7 5 1 0.0000 1.8728 0.7941 0.0000 -6 5 1 22.6095 3.8652 -22.2915 0.0000 -5 5 1 27.4400 5.3074 -25.8560 0.0000 -4 5 1 19.9057 5.5848 17.2621 0.0000 -3 5 1 13.2182 3.3175 12.9055 0.0000 -2 5 1 68.8308 13.0826 -58.0063 0.0000 -1 5 1 51.2354 2.7647 -48.3855 0.0000 0 5 1 3.3895 0.7204 -4.0144 0.0000 1 5 1 0.0000 1.5797 -1.0178 0.0000 2 5 1 54.8210 8.8730 51.9631 0.0000 3 5 1 39.1256 6.4909 35.8826 0.0000 4 5 1 12.6478 1.4085 -12.4257 0.0000 5 5 1 5.4136 0.5332 -5.6951 0.0000 6 5 1 21.3190 2.2398 21.1111 0.0000 7 5 1 9.3362 0.8789 9.6025 0.0000 8 5 1 0.9727 1.5499 -1.8732 0.0000 -8 6 1 0.0000 2.2653 1.8148 0.0000 -7 6 1 0.0000 2.5806 -1.2588 0.0000 -6 6 1 18.1575 3.6201 -16.6731 0.0000 -5 6 1 9.9410 2.2886 -8.2473 0.0000 -4 6 1 5.6501 1.2787 4.5815 0.0000 -3 6 1 4.5468 0.6805 4.3333 0.0000 -2 6 1 6.2688 0.9362 5.5684 0.0000 -1 6 1 6.2202 0.2863 5.9591 0.0000 0 6 1 25.5481 0.5455 -24.7530 0.0000 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1.4545 0.6017 0.0000 -6 10 1 3.7502 1.3588 -2.8866 0.0000 -5 10 1 8.8707 3.3522 -7.7793 0.0000 -4 10 1 8.2779 0.4210 -7.9255 0.0000 -3 10 1 8.8263 1.3832 8.4328 0.0000 -2 10 1 1.9023 1.5606 1.7932 0.0000 -1 10 1 12.9114 0.4225 -12.8478 0.0000 0 10 1 16.8112 0.2387 -17.2212 0.0000 1 10 1 16.7969 1.1589 -17.1948 0.0000 2 10 1 12.2066 1.2445 -12.0747 0.0000 3 10 1 2.4052 1.9247 1.5853 0.0000 4 10 1 5.3649 0.6106 5.1191 0.0000 5 10 1 4.6761 0.6777 -4.3466 0.0000 6 10 1 3.6552 0.8916 -4.0103 0.0000 7 10 1 2.3572 1.7519 -1.1712 0.0000 -7 11 1 6.6454 1.1520 5.7435 0.0000 -6 11 1 2.4637 1.3040 2.0206 0.0000 -5 11 1 6.7268 1.5624 -6.1444 0.0000 -4 11 1 11.6835 1.0170 -12.3879 0.0000 -3 11 1 6.2284 0.6671 -5.6241 0.0000 -2 11 1 7.2675 0.4283 6.9635 0.0000 -1 11 1 5.5903 0.5174 5.4650 0.0000 0 11 1 0.0000 1.4684 0.6318 0.0000 1 11 1 0.4777 2.1236 4.2300 0.0000 2 11 1 5.4084 0.6104 -5.2796 0.0000 3 11 1 3.7469 1.6685 -4.6480 0.0000 4 11 1 2.9780 1.4031 4.1609 0.0000 5 11 1 10.2834 1.5982 10.0499 0.0000 6 11 1 4.6120 0.9285 3.9515 0.0000 7 11 1 0.6968 2.0958 -0.5951 0.0000 -6 12 1 7.6347 0.5013 6.8798 0.0000 -5 12 1 3.1212 1.3350 0.8281 0.0000 -4 12 1 4.1388 1.3680 4.6775 0.0000 -3 12 1 9.3718 0.9207 9.6512 0.0000 -2 12 1 5.3227 0.5857 -5.3124 0.0000 -1 12 1 5.4720 0.5626 -5.9393 0.0000 0 12 1 34.5871 0.7632 34.9205 0.0000 1 12 1 28.0618 1.6215 28.6208 0.0000 2 12 1 5.7328 2.2896 -6.6426 0.0000 3 12 1 1.4130 2.0604 -0.5866 0.0000 4 12 1 7.6402 0.7442 8.3765 0.0000 5 12 1 0.0941 2.1511 1.3109 0.0000 6 12 1 1.0716 2.2091 0.8924 0.0000 -6 13 1 4.2141 0.8729 -3.1753 0.0000 -5 13 1 0.0000 2.2626 0.7843 0.0000 -4 13 1 0.0000 2.1288 0.7022 0.0000 -3 13 1 0.0000 1.8922 -0.7683 0.0000 -2 13 1 0.0000 2.1215 -0.4787 0.0000 -1 13 1 8.7135 0.3836 -8.2486 0.0000 0 13 1 5.8877 0.3961 -5.9681 0.0000 1 13 1 4.6747 1.0713 4.8064 0.0000 2 13 1 7.4425 1.2386 7.0949 0.0000 3 13 1 0.0000 2.1426 0.0973 0.0000 4 13 1 0.0000 2.2260 1.1022 0.0000 5 13 1 0.8474 1.7306 -1.1287 0.0000 6 13 1 0.0000 3.3866 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