#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016220.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_2016220_Fobs loop_ _publ_author_name 'Arumugam, Nachiappan' 'Lynch, Vincent' 'Steinfink, Hugo' _publ_section_title ; A new pillared lithium bismuth phosphate, LiBi~7.37~P~3~O~19~, with elliptical channels ; _journal_coeditor_code SQ3091 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i86 _journal_page_last i88 _journal_volume 63 _journal_year 2007 _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 122.873 _cell_angle_gamma 90.000 _cell_length_a 30.7962 _cell_length_b 5.2836 _cell_length_c 24.5945 _exptl_crystal_F_000 6492.02 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file sq3091Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c:\wingx\e-38-860c-li\e35 in C2/c 7/17/07' _shelx_refln_list_code 3 _shelx_f_calc_maximum 3668.08 #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 0 128.1817 2.3745 117.8126 0.0000 6 0 0 30.2422 4.4918 -23.2291 0.0000 8 0 0 987.9766 16.2424 978.9272 0.0000 10 0 0 536.6362 8.4218 -522.7435 0.0000 12 0 0 104.8688 2.4390 92.9321 0.0000 14 0 0 279.4528 5.1954 272.2888 0.0000 16 0 0 10.2550 18.2567 -7.4552 0.0000 18 0 0 226.4238 4.9507 221.4154 0.0000 20 0 0 397.8711 7.9051 -412.4443 0.0000 22 0 0 507.7672 10.3532 -496.3032 0.0000 24 0 0 239.9496 5.9376 -237.2779 0.0000 28 0 0 455.4033 20.4368 445.8026 0.0000 30 0 0 732.2335 35.5424 778.1965 0.0000 32 0 0 391.3611 33.0723 375.4783 0.0000 1 1 0 422.3131 5.2580 -412.1889 0.0000 3 1 0 245.8057 3.0783 -237.9490 0.0000 5 1 0 88.8985 2.8790 -80.0975 0.0000 7 1 0 1058.7030 14.1390 -1049.9812 0.0000 9 1 0 224.8733 2.8175 -229.1981 0.0000 11 1 0 638.9369 8.0979 -644.5520 0.0000 13 1 0 520.1484 5.5569 545.0089 0.0000 15 1 0 2019.8804 22.4205 1921.0717 0.0000 17 1 0 167.6197 3.1018 -162.3139 0.0000 19 1 0 200.6623 3.3485 -175.7902 0.0000 21 1 0 26.3412 12.1317 -14.2781 0.0000 23 1 0 911.4371 14.5386 876.4583 0.0000 25 1 0 1387.5625 28.1010 -1358.9801 0.0000 27 1 0 363.6076 10.5539 403.9804 0.0000 31 1 0 248.1349 13.0276 237.4778 0.0000 33 1 0 391.7348 29.2996 -386.3933 0.0000 2 2 0 155.4022 2.4200 -143.8679 0.0000 4 2 0 119.1037 1.8124 102.9520 0.0000 6 2 0 73.0322 2.6258 -47.2578 0.0000 8 2 0 907.9238 12.2741 894.7216 0.0000 10 2 0 807.1846 10.2717 -801.5598 0.0000 12 2 0 93.3334 3.3391 74.8036 0.0000 14 2 0 291.5093 5.0626 295.7349 0.0000 16 2 0 55.1151 5.9439 -54.5883 0.0000 18 2 0 251.0113 4.1480 256.4565 0.0000 20 2 0 594.4935 11.1317 -626.4024 0.0000 22 2 0 532.2313 8.7242 -514.9864 0.0000 24 2 0 155.4607 5.6049 -139.9645 0.0000 26 2 0 78.7128 15.6312 -50.6393 0.0000 28 2 0 424.9238 12.2618 413.9940 0.0000 30 2 0 618.0228 26.0429 640.6871 0.0000 32 2 0 311.2611 31.2251 334.0706 0.0000 1 3 0 270.9062 3.6401 -256.7527 0.0000 3 3 0 295.6735 3.9625 -294.2877 0.0000 5 3 0 290.8354 4.0558 -289.1633 0.0000 7 3 0 754.6440 10.1871 -754.5916 0.0000 9 3 0 46.3260 4.1390 -37.6659 0.0000 11 3 0 334.2924 4.7558 -334.2748 0.0000 13 3 0 286.4801 4.0311 309.8381 0.0000 15 3 0 1607.7388 24.0617 1554.3040 0.0000 17 3 0 93.1051 5.6646 -84.0214 0.0000 19 3 0 182.6677 4.3776 -167.1332 0.0000 23 3 0 687.6227 14.5777 663.8704 0.0000 25 3 0 1134.7526 29.8746 -1112.8943 0.0000 27 3 0 319.6528 11.2873 362.0836 0.0000 0 4 0 2771.5242 104.3948 2623.4673 0.0000 2 4 0 42.7901 10.4552 -11.5892 0.0000 4 4 0 55.9904 7.2778 59.2024 0.0000 6 4 0 253.1923 4.7438 247.3240 0.0000 8 4 0 506.9621 7.4241 485.4739 0.0000 10 4 0 536.9344 8.9962 -500.8287 0.0000 12 4 0 67.5134 4.3790 73.4564 0.0000 14 4 0 286.5655 5.1983 273.1519 0.0000 16 4 0 83.4750 7.5628 -90.1194 0.0000 18 4 0 62.9654 9.8964 12.5853 0.0000 20 4 0 324.4260 8.0283 -320.2223 0.0000 22 4 0 328.7442 8.6763 -311.9492 0.0000 24 4 0 75.5232 10.2621 -71.3486 0.0000 26 4 0 92.9384 11.3487 -84.8702 0.0000 1 5 0 147.2220 6.7869 -128.6213 0.0000 3 5 0 179.3200 6.8690 -186.5845 0.0000 5 5 0 460.6591 10.8409 -445.8019 0.0000 7 5 0 456.7335 11.6107 -421.7644 0.0000 9 5 0 132.6933 5.6019 124.6091 0.0000 11 5 0 238.6289 7.4795 -238.6336 0.0000 13 5 0 106.0721 7.0064 101.2098 0.0000 15 5 0 1058.2350 30.0289 1050.2260 0.0000 17 5 0 73.5581 9.9925 51.2680 0.0000 19 5 0 74.9241 14.0779 -88.4758 0.0000 21 5 0 122.3923 16.1283 118.4667 0.0000 0 6 0 1309.6125 93.6491 1272.7399 0.0000 6 6 0 332.3095 26.4329 338.2118 0.0000 8 6 0 219.4162 12.7950 206.5426 0.0000 10 6 0 557.7267 29.9034 -554.4757 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