#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103971.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_2103971_Fobs loop_ _publ_author_name 'Pritchard, Robin Gavin' 'Islam, Emran' _publ_section_title ; Sodium percarbonate between 293 and 100K ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 596 _journal_page_last 605 _journal_volume 59 _journal_year 2003 _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 6.6521 _cell_length_b 15.7579 _cell_length_c 9.1062 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7682 _[local]_cod_data_source_file na5004liqnsup7.hkl _[local]_cod_data_source_block liqn #BEGIN Tags that were not found in dictionaries: _shelx_title ' r in P bca (-173 C)' _shelx_refln_list_code 3 _shelx_F_calc_maximum 175.04 #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+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, 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 2 0 0 119.7149 3.5080 119.5023 0.0000 4 0 0 154.6248 6.6893 153.7791 0.0000 6 0 0 44.3443 1.3500 -43.6497 0.0000 8 0 0 78.9030 5.5346 76.2940 0.0000 2 1 0 4.1358 0.3389 3.5092 0.0000 4 1 0 16.7380 0.3878 16.7428 0.0000 6 1 0 1.8259 1.2862 -2.2914 0.0000 8 1 0 17.6781 0.9466 16.8010 0.0000 2 2 0 38.6708 0.9235 -38.1312 0.0000 4 2 0 45.4678 0.8033 -45.0835 0.0000 6 2 0 32.0993 0.8704 -31.8975 0.0000 8 2 0 17.4772 1.2046 -16.2847 0.0000 2 3 0 35.3929 0.7032 -36.3238 0.0000 4 3 0 43.1960 0.8430 -42.9610 0.0000 6 3 0 2.7512 0.9784 -0.7922 0.0000 8 3 0 9.3658 1.2072 -8.7408 0.0000 0 4 0 38.4454 1.5658 39.2960 0.0000 2 4 0 175.8530 7.3524 -172.7127 0.0000 4 4 0 101.8031 2.3826 102.3917 0.0000 6 4 0 52.3429 1.3199 -52.6828 0.0000 8 4 0 23.3613 1.3539 21.4228 0.0000 2 5 0 48.5616 0.9304 -49.9574 0.0000 4 5 0 16.0314 0.3266 -15.6477 0.0000 6 5 0 4.8307 0.7021 -4.0286 0.0000 8 5 0 10.9335 1.5411 12.4352 0.0000 0 6 0 11.6628 0.4534 12.3174 0.0000 2 6 0 4.2504 0.5332 4.9933 0.0000 4 6 0 15.6881 0.3860 -15.7743 0.0000 6 6 0 4.0668 1.1650 -2.9992 0.0000 8 6 0 3.9167 3.0139 3.3567 0.0000 2 7 0 7.6157 0.4330 8.6312 0.0000 4 7 0 8.2693 0.4266 -8.0809 0.0000 6 7 0 10.2242 0.3975 10.3412 0.0000 8 7 0 5.9942 1.4765 -6.7565 0.0000 0 8 0 164.2980 4.4466 159.2112 0.0000 2 8 0 80.6819 2.2348 -85.0533 0.0000 4 8 0 35.2738 0.8371 35.2202 0.0000 6 8 0 73.7289 2.2382 -72.7741 0.0000 2 9 0 1.8753 1.1119 -0.4932 0.0000 4 9 0 5.3552 0.6239 5.2057 0.0000 6 9 0 5.0502 1.0549 -4.6225 0.0000 0 10 0 30.8897 1.1101 -32.3009 0.0000 2 10 0 6.9824 0.3578 -6.8058 0.0000 4 10 0 16.0930 0.4730 -15.7786 0.0000 6 10 0 4.9624 1.6682 -3.8188 0.0000 2 11 0 36.3233 0.7302 -36.1611 0.0000 4 11 0 36.8952 1.5906 -36.7130 0.0000 6 11 0 6.2258 1.5592 8.1052 0.0000 0 12 0 91.5798 3.0861 89.6916 0.0000 2 12 0 20.9086 0.4937 -21.2741 0.0000 4 12 0 108.6163 4.3485 104.4062 0.0000 6 12 0 13.2853 1.1824 13.7036 0.0000 2 13 0 28.9648 0.6546 -29.2122 0.0000 4 13 0 11.9488 0.5664 -12.4023 0.0000 0 14 0 31.6690 1.2337 -31.2167 0.0000 2 14 0 1.1258 1.8268 -2.9318 0.0000 4 14 0 16.1797 0.9865 -16.0267 0.0000 2 15 0 14.1338 0.6456 14.0264 0.0000 4 15 0 0.0000 2.0832 0.2923 0.0000 0 16 0 0.0000 2.6579 -0.9408 0.0000 2 16 0 75.1120 3.0059 -73.0904 0.0000 4 16 0 4.1645 2.5363 -3.9081 0.0000 2 17 0 5.3637 1.3040 5.1871 0.0000 4 17 0 3.5376 2.7696 3.8233 0.0000 0 18 0 10.3048 1.4408 -9.3400 0.0000 2 18 0 24.6355 2.0774 23.5709 0.0000 4 18 0 9.1204 1.7532 9.7926 0.0000 2 19 0 8.4300 1.8628 -8.5737 0.0000 0 20 0 0.0000 3.1449 1.2127 0.0000 1 1 1 4.2889 0.2002 3.3706 0.0000 2 1 1 5.9247 0.1706 6.0936 0.0000 3 1 1 10.9049 0.1853 11.0533 0.0000 4 1 1 7.0827 0.3955 -6.9520 0.0000 5 1 1 8.1937 0.2972 8.3841 0.0000 6 1 1 0.0000 0.9373 0.0728 0.0000 7 1 1 2.1961 1.3137 -0.8809 0.0000 8 1 1 4.8207 1.2111 -4.8859 0.0000 0 2 1 32.5364 0.9880 32.9278 0.0000 1 2 1 3.5522 0.2075 3.1924 0.0000 2 2 1 86.0202 1.3223 85.7211 0.0000 3 2 1 5.6431 0.1994 5.6808 0.0000 4 2 1 83.2801 1.1433 83.2882 0.0000 5 2 1 5.8784 0.3060 5.6173 0.0000 6 2 1 61.6963 0.9989 60.7471 0.0000 7 2 1 2.3723 0.7868 2.0365 0.0000 8 2 1 18.7993 0.7993 19.9387 0.0000 1 3 1 49.2590 0.7255 51.6653 0.0000 2 3 1 16.6271 0.2902 -16.6488 0.0000 3 3 1 28.6293 0.4060 -27.5065 0.0000 4 3 1 7.8218 0.3028 -7.6151 0.0000 5 3 1 43.9624 0.5824 -42.9571 0.0000 6 3 1 14.2574 0.3152 14.6385 0.0000 7 3 1 19.5983 0.6217 -18.7176 0.0000 8 3 1 5.7903 1.2656 7.1570 0.0000 0 4 1 50.8482 1.0625 -51.8286 0.0000 1 4 1 1.3601 0.7222 -1.2769 0.0000 2 4 1 12.7895 0.2293 -12.5570 0.0000 3 4 1 8.4946 0.2483 -8.8454 0.0000 4 4 1 34.8940 0.4849 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11.8799 0.0000 8 7 1 7.3420 1.1586 -9.0634 0.0000 0 8 1 59.9606 1.8838 -61.4525 0.0000 1 8 1 23.1783 0.3929 -23.2753 0.0000 2 8 1 6.1325 0.3271 6.4992 0.0000 3 8 1 39.3988 0.5602 -38.9955 0.0000 4 8 1 22.1909 0.4364 -22.7630 0.0000 5 8 1 3.8073 0.4641 -2.9410 0.0000 6 8 1 13.0292 0.6313 12.9036 0.0000 7 8 1 13.2536 1.5838 12.9945 0.0000 1 9 1 60.7990 1.0321 -62.7859 0.0000 2 9 1 9.7525 0.3653 -9.8526 0.0000 3 9 1 31.6885 0.4830 -30.8292 0.0000 4 9 1 9.0041 0.3225 -8.9807 0.0000 5 9 1 8.7247 0.3989 -8.8416 0.0000 6 9 1 5.4548 0.5081 5.2122 0.0000 7 9 1 7.2122 1.6428 -7.9402 0.0000 0 10 1 77.1905 1.4877 -78.4965 0.0000 1 10 1 7.9335 0.3753 -7.6877 0.0000 2 10 1 1.9557 0.8824 1.3949 0.0000 3 10 1 16.0632 0.3202 -16.3205 0.0000 4 10 1 20.0977 0.3834 -19.9205 0.0000 5 10 1 6.5001 0.4725 -6.7789 0.0000 6 10 1 15.5995 0.6421 15.1763 0.0000 7 10 1 3.5090 1.8983 -2.7295 0.0000 1 11 1 12.9049 0.2965 12.4661 0.0000 2 11 1 10.0305 0.2769 -9.9419 0.0000 3 11 1 1.1472 1.1860 -0.0683 0.0000 4 11 1 3.3410 0.6594 -3.5518 0.0000 5 11 1 1.8059 1.4144 -2.4015 0.0000 6 11 1 12.6018 1.0425 12.6117 0.0000 7 11 1 4.2104 2.1357 3.5323 0.0000 0 12 1 42.0711 0.8169 -42.3430 0.0000 1 12 1 7.3456 0.3589 7.2179 0.0000 2 12 1 10.1625 0.2894 10.2131 0.0000 3 12 1 1.5572 1.2371 1.7848 0.0000 4 12 1 36.9047 0.8708 -36.4296 0.0000 5 12 1 4.0262 1.1666 2.6802 0.0000 6 12 1 4.8740 1.1668 4.5287 0.0000 1 13 1 2.2660 1.1144 -1.7906 0.0000 2 13 1 10.9845 0.3409 10.5224 0.0000 3 13 1 5.7387 0.5176 -6.0076 0.0000 4 13 1 1.0750 1.4184 1.6543 0.0000 5 13 1 5.5559 0.7787 -5.5489 0.0000 6 13 1 6.7203 1.3594 -6.5125 0.0000 0 14 1 38.7043 0.9483 38.7005 0.0000 1 14 1 7.0626 0.3955 -6.8895 0.0000 2 14 1 80.1029 1.7327 78.4391 0.0000 3 14 1 13.9100 0.4281 -13.5209 0.0000 4 14 1 15.4193 0.6067 15.9798 0.0000 5 14 1 0.0000 1.8799 -0.9667 0.0000 6 14 1 42.6197 3.4989 41.0400 0.0000 1 15 1 15.5971 0.5105 -16.1324 0.0000 2 15 1 15.4677 0.6375 15.8701 0.0000 3 15 1 0.0000 1.5801 -0.5373 0.0000 4 15 1 10.5913 0.8784 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