#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018907.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_2018907_Fobs loop_ _publ_author_name 'Fortes, A. Dominic' 'Wood, Ian G.' 'Gutmann, Matthias J.' _publ_section_title ; MgSO~4~·11H~2~O and MgCrO~4~·11H~2~O based on time-of-flight neutron single-crystal Laue data ; _journal_coeditor_code KU3086 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 324 _journal_page_last 329 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.181 _cell_angle_beta 89.349 _cell_angle_gamma 62.515 _cell_length_a 6.7283 _cell_length_b 6.7839 _cell_length_c 17.3323 _exptl_crystal_F_000 26.02 _reflns_d_resolution_high 0.3568 _[local]_cod_data_source_file ku3086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' meridianiite 5.2 K in P -1' _shelx_refln_list_code 3 _shelx_f_calc_maximum 130.42 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 17.7415 0.1758 18.9342 0.0000 3 0 0 25.7919 0.1966 26.8221 0.0000 4 0 0 27.9747 0.2350 27.6617 0.0000 5 0 0 58.8328 0.2758 55.7654 0.0000 6 0 0 67.6585 0.3894 63.5839 0.0000 7 0 0 13.3085 0.7384 11.9051 0.0000 9 0 0 44.0613 0.7814 41.7740 0.0000 12 0 0 29.5194 2.7468 30.6048 0.0000 13 0 0 36.1956 2.9876 39.0030 0.0000 -11 1 0 63.4530 0.9934 61.8085 0.0000 -10 1 0 21.7488 1.6447 19.5707 0.0000 -9 1 0 44.1622 0.6634 -44.3930 0.0000 -8 1 0 69.9097 0.6228 67.1008 0.0000 -7 1 0 17.1387 0.7234 14.4967 0.0000 -6 1 0 47.8538 0.3507 46.8448 0.0000 -5 1 0 65.8371 0.2925 62.7067 0.0000 -4 1 0 26.1332 0.3417 26.6592 0.0000 -3 1 0 51.5923 0.2725 52.4002 0.0000 -2 1 0 11.4572 0.2449 12.5519 0.0000 -1 1 0 33.2969 0.1672 35.6612 0.0000 0 1 0 10.4431 0.1033 11.5633 0.0000 1 1 0 19.3116 0.1169 22.3991 0.0000 2 1 0 44.1042 0.1474 45.8745 0.0000 3 1 0 9.4146 0.2190 -9.3315 0.0000 4 1 0 10.9012 0.3691 11.3680 0.0000 5 1 0 8.6230 0.8224 -9.2458 0.0000 6 1 0 23.0221 0.5953 -21.7263 0.0000 8 1 0 30.3416 0.6224 29.4058 0.0000 9 1 0 65.8752 0.7899 65.1265 0.0000 11 1 0 28.2434 2.1083 -27.6483 0.0000 15 1 0 43.6869 2.5550 48.3574 0.0000 -12 2 0 25.7645 3.3088 25.0712 0.0000 -6 2 0 30.2238 0.7242 28.6575 0.0000 -5 2 0 34.5374 0.4902 33.8022 0.0000 -4 2 0 16.1751 0.4645 -15.9366 0.0000 -3 2 0 8.7006 0.4317 -8.3503 0.0000 -2 2 0 16.8592 0.3182 16.8409 0.0000 -1 2 0 25.0176 0.2170 -25.4002 0.0000 0 2 0 10.1427 0.1416 10.6391 0.0000 1 2 0 34.6920 0.1392 37.0787 0.0000 2 2 0 10.9340 0.1618 11.1977 0.0000 3 2 0 51.0082 0.2563 -51.6248 0.0000 4 2 0 13.0689 0.2743 12.6674 0.0000 5 2 0 28.2962 0.2957 -27.8308 0.0000 6 2 0 6.7917 1.4413 2.8034 0.0000 7 2 0 12.5651 1.2833 12.4478 0.0000 8 2 0 35.0928 0.7478 -29.3847 0.0000 9 2 0 38.8601 0.7045 39.3438 0.0000 11 2 0 33.1419 1.6517 32.2610 0.0000 12 2 0 53.7576 1.8084 -55.2681 0.0000 13 2 0 37.1459 2.3135 41.0870 0.0000 -10 3 0 63.2237 1.6618 68.0732 0.0000 -6 3 0 29.7571 0.5074 16.3426 0.0000 -5 3 0 18.3657 0.6146 -18.1989 0.0000 -4 3 0 87.8741 0.3717 87.7500 0.0000 -3 3 0 20.5329 0.4005 -21.1541 0.0000 -2 3 0 33.7775 0.3119 35.7357 0.0000 -1 3 0 22.1137 0.2631 22.5504 0.0000 0 3 0 22.9193 0.1873 -24.8525 0.0000 1 3 0 21.5747 0.1771 -23.9085 0.0000 2 3 0 31.3798 0.2073 -33.6243 0.0000 3 3 0 109.6697 0.1959 107.9148 0.0000 4 3 0 23.7722 0.2853 -27.6500 0.0000 5 3 0 34.1579 0.3034 -37.5916 0.0000 6 3 0 44.8666 0.3117 -45.4443 0.0000 7 3 0 70.3802 0.4338 66.6752 0.0000 8 3 0 59.6543 0.5189 58.8259 0.0000 9 3 0 15.9901 1.0246 15.6464 0.0000 10 3 0 18.9396 1.8992 -16.3762 0.0000 13 3 0 44.6495 1.9775 45.8722 0.0000 -8 4 0 71.9016 0.9813 74.3172 0.0000 -6 4 0 14.9380 1.0382 -15.9565 0.0000 -5 4 0 15.4781 0.7092 -14.8572 0.0000 -4 4 0 43.6835 0.4591 43.8295 0.0000 -3 4 0 55.6454 0.3464 55.4103 0.0000 -2 4 0 18.1288 0.7203 -18.3019 0.0000 -1 4 0 13.2254 0.4628 -11.8527 0.0000 0 4 0 24.1695 0.2362 -24.8451 0.0000 1 4 0 18.8124 0.1756 15.1310 0.0000 2 4 0 7.5000 0.4093 7.7718 0.0000 3 4 0 16.9038 0.2421 17.8202 0.0000 4 4 0 12.6895 0.4636 -12.3225 0.0000 5 4 0 51.0227 0.2972 57.1409 0.0000 6 4 0 28.7095 0.5304 -30.5403 0.0000 7 4 0 15.3740 0.6598 15.0847 0.0000 8 4 0 28.7991 0.4698 28.3339 0.0000 9 4 0 20.8205 0.6913 21.1076 0.0000 10 4 0 62.9253 0.6704 59.9497 0.0000 11 4 0 30.0702 1.1651 28.8592 0.0000 -8 5 0 29.2576 1.4109 -26.2551 0.0000 -7 5 0 46.9643 0.8504 -47.1572 0.0000 -6 5 0 36.0159 0.7613 36.1124 0.0000 -3 5 0 18.0250 0.8291 17.9541 0.0000 -2 5 0 29.3512 1.5543 -30.1314 0.0000 -1 5 0 43.3560 0.4992 -41.0403 0.0000 0 5 0 32.1372 0.5310 -33.6044 0.0000 2 5 0 9.3490 0.4174 -9.2883 0.0000 3 5 0 12.2270 0.3904 13.1237 0.0000 4 5 0 66.1067 0.2488 -64.8514 0.0000 6 5 0 8.7684 1.1914 -9.0569 0.0000 7 5 0 24.5508 0.6985 25.5357 0.0000 8 5 0 36.9727 0.5160 -37.2776 0.0000 10 5 0 18.2758 2.0085 14.5713 0.0000 15 5 0 36.1310 2.3358 -35.8606 0.0000 -9 6 0 21.8697 2.7535 23.7549 0.0000 -6 6 0 31.1186 0.9927 -31.1227 0.0000 -5 6 0 43.2716 0.7338 -43.0824 0.0000 -4 6 0 13.8576 1.5375 -14.2859 0.0000 -2 6 0 17.1318 0.9572 -15.1947 0.0000 -1 6 0 12.9393 0.8011 13.4148 0.0000 0 6 0 11.1631 1.7011 -9.5768 0.0000 1 6 0 14.5906 0.8574 15.2307 0.0000 2 6 0 22.7854 0.2930 -23.2424 0.0000 3 6 0 47.6605 0.3132 37.6437 0.0000 5 6 0 9.1937 0.8594 4.1267 0.0000 6 6 0 21.8360 0.9389 24.2756 0.0000 7 6 0 12.2358 1.0375 -14.0439 0.0000 11 6 0 33.1266 0.9234 31.7767 0.0000 12 6 0 22.6983 2.3432 18.4521 0.0000 13 6 0 44.9309 1.9698 -45.1868 0.0000 -6 7 0 25.8597 1.3530 -21.2391 0.0000 -5 7 0 47.7281 0.9763 44.4144 0.0000 -1 7 0 12.6790 1.0901 13.1122 0.0000 0 7 0 45.7871 1.0178 44.5720 0.0000 1 7 0 11.7513 1.4492 11.4433 0.0000 2 7 0 13.0348 0.6818 12.8324 0.0000 4 7 0 72.2822 0.3112 70.1941 0.0000 5 7 0 54.5883 0.3585 53.0956 0.0000 6 7 0 9.8650 1.0918 9.2609 0.0000 7 7 0 18.8545 1.0526 21.7956 0.0000 9 7 0 48.8736 0.9514 56.1824 0.0000 11 7 0 19.6408 2.1065 16.5293 0.0000 12 7 0 31.9801 2.0637 27.8321 0.0000 13 7 0 18.2927 3.1651 16.7973 0.0000 -7 8 0 29.3277 2.0009 30.7652 0.0000 -3 8 0 26.9973 1.3540 23.4797 0.0000 -2 8 0 41.4748 1.0314 39.2703 0.0000 -1 8 0 14.8931 1.3587 15.1793 0.0000 1 8 0 43.5136 0.5558 43.9223 0.0000 2 8 0 18.1518 0.5825 18.2066 0.0000 3 8 0 21.8029 0.5770 22.0491 0.0000 4 8 0 24.7846 0.6071 22.4726 0.0000 5 8 0 26.1732 0.6868 27.6411 0.0000 6 8 0 16.8316 0.5587 17.1713 0.0000 7 8 0 17.5112 1.0955 14.2836 0.0000 8 8 0 34.5865 0.9315 37.3062 0.0000 11 8 0 23.7663 2.1306 -23.4073 0.0000 -7 9 0 25.1665 3.3600 23.6375 0.0000 -1 9 0 26.1658 1.1071 26.0410 0.0000 2 9 0 31.2977 0.6764 31.7572 0.0000 3 9 0 21.7317 0.5851 -22.9131 0.0000 6 9 0 29.9298 0.8294 31.8202 0.0000 8 9 0 19.7989 1.0379 18.4555 0.0000 13 9 0 61.8951 2.1381 37.6310 0.0000 -4 10 0 42.1524 1.9329 39.8472 0.0000 2 10 0 53.7075 1.7259 48.7422 0.0000 3 10 0 27.7564 0.8714 28.6635 0.0000 4 10 0 17.2123 1.7799 17.6652 0.0000 7 10 0 26.1840 0.7600 24.3645 0.0000 8 10 0 29.1704 0.7838 29.6050 0.0000 10 10 0 35.1616 2.0860 -34.0116 0.0000 12 10 0 48.2244 1.4519 48.6198 0.0000 14 10 0 39.9168 2.8087 39.1641 0.0000 -4 11 0 48.1077 2.2787 46.2911 0.0000 -2 11 0 22.6022 2.4552 20.4414 0.0000 1 11 0 64.1723 1.5615 63.9761 0.0000 2 11 0 23.2499 4.3993 24.1749 0.0000 4 11 0 31.1616 0.9092 29.6043 0.0000 5 11 0 19.2397 1.8062 18.9595 0.0000 6 11 0 53.1064 0.7329 50.9226 0.0000 8 11 0 49.1898 0.6766 47.7715 0.0000 11 11 0 40.8935 1.8249 44.6764 0.0000 -2 12 0 30.6098 2.4867 31.9101 0.0000 3 12 0 43.1641 1.8418 38.2934 0.0000 4 12 0 23.6182 2.5746 -22.7692 0.0000 7 12 0 38.4053 1.0463 36.4940 0.0000 9 12 0 29.4438 1.7173 18.1903 0.0000 10 12 0 29.5318 1.3110 27.2560 0.0000 3 13 0 21.4307 2.8819 -18.3585 0.0000 8 13 0 21.3452 1.9721 -26.7248 0.0000 15 13 0 43.8256 3.9664 52.6397 0.0000 4 14 0 62.0293 1.9060 59.0771 0.0000 9 14 0 39.9768 1.8383 35.8575 0.0000 11 14 0 41.8842 3.7885 42.3134 0.0000 -14 -16 1 32.5189 3.4449 -29.3159 0.0000 -6 -14 1 47.8298 2.0940 40.7787 0.0000 -11 -13 1 44.2902 1.4934 -39.1971 0.0000 -5 -13 1 54.6585 1.0619 -54.6388 0.0000 4 -13 1 31.3627 3.5158 -27.4027 0.0000 -7 -12 1 42.1126 1.3388 -42.3400 0.0000 -4 -12 1 28.9392 1.3694 28.1486 0.0000 -3 -12 1 69.4461 1.6761 -48.4223 0.0000 5 -12 1 41.3625 3.5624 28.5826 0.0000 -13 -11 1 39.9014 2.2273 -42.3414 0.0000 -7 -11 1 31.9072 1.2827 -30.7299 0.0000 -3 -11 1 40.4735 0.8784 40.7209 0.0000 2 -11 1 23.2047 2.5359 25.8748 0.0000 3 -11 1 26.4011 2.5116 28.7138 0.0000 -8 -10 1 21.4829 1.1054 -20.8604 0.0000 -6 -10 1 22.2343 1.4986 27.1225 0.0000 -5 -10 1 47.1742 0.6346 45.1961 0.0000 2 -10 1 16.5363 2.3182 14.7389 0.0000 -14 -9 1 24.9143 3.3766 -25.2824 0.0000 -11 -9 1 30.5856 1.5477 -34.2309 0.0000 -10 -9 1 35.4087 1.6471 43.0924 0.0000 -9 -9 1 23.8654 1.8143 -26.2237 0.0000 -5 -9 1 19.1069 0.7233 17.6207 0.0000 -3 -9 1 13.9834 1.1100 13.3636 0.0000 1 -9 1 21.6631 1.3429 19.6848 0.0000 2 -9 1 37.0587 1.5556 -35.3790 0.0000 3 -9 1 17.2182 2.1385 16.8089 0.0000 4 -9 1 27.6411 1.9985 27.4469 0.0000 5 -9 1 17.5533 2.5148 -18.8357 0.0000 -11 -8 1 22.4039 3.1199 -26.4147 0.0000 -8 -8 1 35.1322 1.1209 38.5930 0.0000 -7 -8 1 86.3812 0.6421 76.5605 0.0000 -6 -8 1 13.5554 0.6626 -14.9018 0.0000 -4 -8 1 14.4251 0.6600 -14.7479 0.0000 -3 -8 1 24.9566 0.5262 25.8475 0.0000 1 -8 1 19.6468 1.1070 19.3444 0.0000 3 -8 1 12.8750 1.9653 -12.4914 0.0000 4 -8 1 20.5238 1.8786 15.1330 0.0000 5 -8 1 33.9735 1.4414 34.7015 0.0000 -15 -7 1 46.0074 1.9371 46.5968 0.0000 -11 -7 1 37.3370 1.1924 36.2516 0.0000 -9 -7 1 39.4302 0.9535 43.5660 0.0000 -8 -7 1 27.8604 0.8204 31.3596 0.0000 -7 -7 1 15.3506 1.7265 18.9511 0.0000 -6 -7 1 78.2296 0.4283 75.7618 0.0000 -5 -7 1 25.4141 0.4760 26.0263 0.0000 -4 -7 1 12.1584 1.3504 13.4268 0.0000 -3 -7 1 41.4305 0.3614 41.2402 0.0000 -2 -7 1 31.5250 0.3132 31.9998 0.0000 1 -7 1 21.5708 0.7086 -20.2021 0.0000 2 -7 1 20.0451 1.0290 -18.2842 0.0000 3 -7 1 22.1316 1.2284 22.1722 0.0000 7 -7 1 26.6539 2.3767 24.6303 0.0000 8 -7 1 27.2031 1.8192 30.3473 0.0000 10 -7 1 22.9224 3.8910 20.6308 0.0000 -13 -6 1 54.0356 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