#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:31:24 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180787 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/18/2011880.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_2011880_Fobs loop_ _publ_author_name 'Lawrence, Simon E.' 'Blake, Alexander J.' 'Maguire, Anita R.' 'Moynihan, Edmond J. A.' _publ_section_title ; 4-Ethynyl-1,2-methylenedioxybenzene at 150K ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 412 _journal_page_last 413 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.030 _cell_angle_gamma 90.000 _cell_length_a 6.3180 _cell_length_b 15.8670 _cell_length_c 7.5710 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.8094 _cod_data_source_file gd1130Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SL0002 in P2(1)/n' _shelx_refln_list_code 3 _shelx_f_calc_maximum 99.55 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 16.0236 0.6209 -16.1548 0.0000 4 0 0 0.0000 2.2465 -2.1253 0.0000 6 0 0 29.5631 0.4774 28.9054 0.0000 1 1 0 10.3968 0.2560 10.9261 0.0000 2 1 0 5.3237 0.7404 -8.6270 0.0000 3 1 0 3.2594 1.9672 -4.2402 0.0000 4 1 0 6.2626 0.9508 -5.4343 0.0000 5 1 0 8.9431 0.8448 8.0833 0.0000 6 1 0 0.0000 2.4357 0.1999 0.0000 7 1 0 8.0549 1.8055 9.6238 0.0000 0 2 0 57.0947 0.4409 58.9071 0.0000 1 2 0 14.7276 0.4793 14.2201 0.0000 2 2 0 14.8272 0.2999 15.2848 0.0000 3 2 0 11.0444 0.6359 10.9556 0.0000 4 2 0 1.7154 2.8852 1.9730 0.0000 5 2 0 2.4573 2.1844 3.2824 0.0000 6 2 0 5.5571 1.3596 6.2980 0.0000 7 2 0 3.1330 2.4224 -0.1791 0.0000 1 3 0 23.2470 0.8106 -22.8212 0.0000 2 3 0 7.4524 0.5246 8.5338 0.0000 3 3 0 5.8703 2.2367 2.8102 0.0000 4 3 0 24.1296 0.6266 -23.6472 0.0000 5 3 0 11.3226 0.6523 -10.6014 0.0000 6 3 0 7.7025 0.9864 8.1557 0.0000 0 4 0 11.2814 0.7594 -10.1737 0.0000 1 4 0 15.0118 1.1519 13.2698 0.0000 2 4 0 22.1912 0.3165 -21.5307 0.0000 3 4 0 12.4474 1.2271 10.9999 0.0000 4 4 0 0.0000 2.1137 0.6572 0.0000 5 4 0 8.2772 0.8470 8.6759 0.0000 6 4 0 1.4440 2.7932 -2.3502 0.0000 1 5 0 16.4055 0.5680 18.0565 0.0000 2 5 0 20.2658 0.3859 20.1979 0.0000 3 5 0 18.4327 0.6432 -17.3169 0.0000 4 5 0 18.3126 0.4389 -18.5417 0.0000 5 5 0 8.2414 0.8330 -7.7627 0.0000 6 5 0 7.0493 2.1773 -6.0100 0.0000 0 6 0 23.0141 0.3809 -24.5221 0.0000 1 6 0 7.7156 0.7708 8.3596 0.0000 2 6 0 2.4937 2.0156 0.5679 0.0000 3 6 0 1.7102 2.7387 5.2420 0.0000 4 6 0 9.8824 0.9469 -10.0166 0.0000 5 6 0 3.1072 2.8401 2.4474 0.0000 6 6 0 4.7421 1.5672 3.4308 0.0000 1 7 0 8.8437 0.6495 7.9164 0.0000 2 7 0 7.5429 1.8055 4.1900 0.0000 3 7 0 13.9984 0.4738 13.9251 0.0000 4 7 0 9.3372 1.5760 -7.1543 0.0000 5 7 0 8.9090 1.1458 -5.1134 0.0000 6 7 0 1.6005 2.2744 -1.6991 0.0000 0 8 0 2.0812 2.2906 -1.4086 0.0000 1 8 0 16.1065 0.9064 -15.6906 0.0000 2 8 0 16.8973 0.5523 -15.1246 0.0000 3 8 0 5.4946 2.1123 0.4980 0.0000 4 8 0 7.2760 2.2513 -6.1967 0.0000 5 8 0 10.8341 1.4901 10.0013 0.0000 6 8 0 2.2201 3.0678 2.6702 0.0000 1 9 0 0.0000 1.8183 1.1396 0.0000 2 9 0 25.8646 0.5109 -25.7478 0.0000 3 9 0 2.1804 2.5801 3.0462 0.0000 4 9 0 17.9481 0.4784 19.0141 0.0000 5 9 0 0.0000 2.7532 -1.8377 0.0000 6 9 0 0.0000 2.5402 -2.1369 0.0000 0 10 0 2.3950 1.8988 -3.3501 0.0000 1 10 0 12.8274 0.8699 -11.6537 0.0000 2 10 0 22.9082 0.5149 -22.6593 0.0000 3 10 0 7.4083 1.5076 5.8548 0.0000 4 10 0 17.2294 0.6645 -17.4162 0.0000 5 10 0 6.5354 1.3693 -4.1860 0.0000 6 10 0 0.0000 2.8351 2.6505 0.0000 1 11 0 0.0000 3.1373 -2.8909 0.0000 2 11 0 4.7455 1.7161 5.8620 0.0000 3 11 0 6.2760 2.6818 -3.4364 0.0000 4 11 0 1.6788 2.1981 -3.9044 0.0000 5 11 0 9.5542 0.8246 -10.2794 0.0000 0 12 0 10.7723 1.8967 10.2851 0.0000 1 12 0 0.0000 2.2376 0.2843 0.0000 2 12 0 21.7764 0.7372 -21.2877 0.0000 3 12 0 0.0000 2.9018 -1.1296 0.0000 4 12 0 0.0000 3.0447 -3.2811 0.0000 5 12 0 8.4449 1.1406 -8.0796 0.0000 1 13 0 10.9247 0.9839 10.0159 0.0000 2 13 0 6.6389 1.2857 7.7530 0.0000 3 13 0 8.2766 1.5710 -8.4502 0.0000 4 13 0 4.0305 1.7661 -0.3727 0.0000 5 13 0 3.1036 2.7448 1.8260 0.0000 0 14 0 24.2197 0.4149 25.1645 0.0000 1 14 0 16.0780 0.7510 -16.6302 0.0000 2 14 0 1.4292 2.4868 -0.6535 0.0000 3 14 0 3.1337 2.2443 -3.2643 0.0000 4 14 0 0.0000 2.9608 0.1362 0.0000 1 15 0 9.8075 0.9341 10.0626 0.0000 2 15 0 13.8805 0.6234 14.1722 0.0000 3 15 0 0.0000 2.9250 -2.6803 0.0000 4 15 0 8.4089 1.3338 -7.9526 0.0000 0 16 0 15.2532 0.6860 15.3573 0.0000 1 16 0 4.2062 1.6576 -0.0276 0.0000 2 16 0 0.0000 3.1386 6.1107 0.0000 3 16 0 5.8550 3.7521 -4.5022 0.0000 4 16 0 5.6053 3.4994 3.5113 0.0000 1 17 0 3.3941 2.1826 -5.3334 0.0000 2 17 0 8.8973 0.8720 6.6677 0.0000 3 17 0 3.3230 2.7656 3.3186 0.0000 0 18 0 5.0288 2.7260 -3.3360 0.0000 1 18 0 3.9435 3.0052 -0.5535 0.0000 2 18 0 8.2007 1.4158 7.5102 0.0000 1 19 0 0.0000 3.6812 -1.1978 0.0000 -7 0 1 16.0067 1.0209 15.8545 0.0000 -5 0 1 18.2220 0.5391 -17.4561 0.0000 -3 0 1 27.9648 0.3167 27.4656 0.0000 -1 0 1 66.7844 1.4447 67.8689 0.0000 1 0 1 55.5555 0.7862 -56.7676 0.0000 3 0 1 5.2160 1.6258 -1.8971 0.0000 5 0 1 0.0000 2.1734 0.5721 0.0000 -7 1 1 10.4021 1.4118 -9.0745 0.0000 -6 1 1 5.0305 2.6280 -4.6172 0.0000 -5 1 1 4.9853 1.5712 -5.0701 0.0000 -4 1 1 11.1264 1.1832 -11.0732 0.0000 -3 1 1 7.6668 0.5874 -7.7182 0.0000 -2 1 1 16.7143 0.3303 -18.0269 0.0000 -1 1 1 26.1239 0.5526 -26.0539 0.0000 0 1 1 0.1731 1.1767 5.8330 0.0000 1 1 1 47.6454 0.6466 -48.7434 0.0000 2 1 1 13.8136 0.9090 14.1161 0.0000 3 1 1 11.4395 0.7356 -11.6766 0.0000 4 1 1 7.7310 0.8825 8.7994 0.0000 5 1 1 4.2511 2.2109 4.4110 0.0000 6 1 1 9.7728 1.9277 8.5622 0.0000 -7 2 1 5.6379 1.7437 7.8903 0.0000 -6 2 1 10.3377 1.3291 -9.9462 0.0000 -5 2 1 13.8786 1.2860 -11.8399 0.0000 -4 2 1 13.5705 0.4700 -12.4551 0.0000 -3 2 1 14.6316 0.3931 14.5477 0.0000 -2 2 1 7.7316 0.6036 -9.5642 0.0000 -1 2 1 55.4433 1.0269 56.0249 0.0000 0 2 1 11.0152 0.3410 -10.8563 0.0000 1 2 1 85.4470 0.5251 -85.8461 0.0000 2 2 1 5.0139 1.1277 -8.2217 0.0000 3 2 1 11.6552 0.6591 11.6877 0.0000 4 2 1 6.8063 1.5287 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