#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:21 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180858 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018908.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_2018908_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 88.213 _cell_angle_beta 89.432 _cell_angle_gamma 62.768 _cell_length_a 6.7721 _cell_length_b 6.9170 _cell_length_c 17.4103 _exptl_crystal_F_000 27.59 _reflns_d_resolution_high 0.3555 _cod_data_source_file ku3086IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cr_meridianiite_SXD in P -1' _shelx_refln_list_code 3 _shelx_f_calc_maximum 130.47 #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 1 0 0 8.5302 0.2543 1.2955 0.0000 2 0 0 16.5122 0.3764 16.3478 0.0000 3 0 0 28.0808 0.4023 27.8727 0.0000 4 0 0 20.7658 0.6909 18.9246 0.0000 5 0 0 61.1318 0.6154 59.4375 0.0000 6 0 0 59.7168 0.7758 56.5747 0.0000 7 0 0 31.6585 1.1985 32.1695 0.0000 9 0 0 27.6800 2.1220 26.1920 0.0000 -11 1 0 80.8402 4.5421 77.8804 0.0000 -8 1 0 71.2913 1.5783 67.8778 0.0000 -6 1 0 40.0637 1.1193 39.0550 0.0000 -5 1 0 68.9781 1.0052 67.1011 0.0000 -4 1 0 34.1259 1.1607 31.7326 0.0000 -3 1 0 55.2762 0.5388 51.0313 0.0000 -2 1 0 18.7301 0.5031 19.3588 0.0000 -1 1 0 40.2215 0.6794 33.3140 0.0000 0 1 0 11.0476 0.4072 11.8104 0.0000 1 1 0 22.3743 0.2393 23.2958 0.0000 2 1 0 48.0783 0.2390 46.2283 0.0000 3 1 0 11.3409 0.5161 -11.5057 0.0000 4 1 0 22.0701 0.4926 22.5109 0.0000 5 1 0 20.2833 0.7611 -18.7164 0.0000 6 1 0 10.6205 1.9102 -12.4554 0.0000 7 1 0 17.7144 2.2305 -15.7077 0.0000 8 1 0 24.6505 3.2241 22.4805 0.0000 9 1 0 82.7799 1.3869 80.5134 0.0000 -6 2 0 48.7167 2.0114 46.8616 0.0000 -5 2 0 36.0269 2.4115 31.2171 0.0000 -4 2 0 26.5662 1.9753 -23.9768 0.0000 -3 2 0 11.2396 1.2492 -10.2036 0.0000 -2 2 0 13.2813 1.1212 14.5764 0.0000 -1 2 0 23.1272 0.5644 -24.6940 0.0000 0 2 0 13.8218 0.3041 14.6505 0.0000 1 2 0 35.8299 0.2472 34.6726 0.0000 2 2 0 15.3040 0.4035 15.0485 0.0000 3 2 0 49.5880 0.4525 -49.9162 0.0000 7 2 0 18.7626 1.1305 17.9578 0.0000 8 2 0 35.4970 1.0272 -35.0260 0.0000 9 2 0 34.2384 1.3809 33.3485 0.0000 -5 3 0 21.6406 1.6926 -22.6228 0.0000 -4 3 0 99.2817 0.7682 96.3072 0.0000 -3 3 0 28.0401 1.3560 -28.5600 0.0000 -2 3 0 41.2533 0.5392 43.4345 0.0000 -1 3 0 15.7261 0.6780 16.2211 0.0000 0 3 0 15.3268 0.5022 -17.0996 0.0000 1 3 0 21.7112 0.4314 -21.0943 0.0000 2 3 0 29.0712 0.4022 -28.9601 0.0000 3 3 0 110.6998 0.4886 106.8536 0.0000 4 3 0 16.5715 2.2529 -16.9390 0.0000 5 3 0 45.0325 0.7186 -45.2111 0.0000 6 3 0 47.7514 0.6349 -47.3309 0.0000 7 3 0 58.7085 1.1168 57.3380 0.0000 8 3 0 80.8282 0.9224 78.8886 0.0000 13 3 0 45.3126 3.0216 44.3880 0.0000 -8 4 0 74.7904 2.7081 77.9674 0.0000 -4 4 0 53.9351 1.5635 53.3509 0.0000 -3 4 0 31.4762 1.4457 33.2039 0.0000 -1 4 0 14.0750 2.1500 -16.7545 0.0000 0 4 0 13.7074 0.8459 -13.3786 0.0000 2 4 0 8.8556 1.4859 7.8916 0.0000 3 4 0 12.6039 0.9842 12.2938 0.0000 4 4 0 15.4641 1.0993 -17.3125 0.0000 5 4 0 45.5897 1.1108 50.7107 0.0000 6 4 0 30.6488 1.7179 -29.7678 0.0000 7 4 0 21.7757 1.7179 21.0216 0.0000 9 4 0 37.0080 1.4094 35.0511 0.0000 10 4 0 51.1845 2.5951 46.5686 0.0000 11 4 0 20.0128 4.9840 21.7579 0.0000 -8 5 0 25.9272 3.9099 -27.8766 0.0000 -6 5 0 53.1292 1.9670 56.0893 0.0000 -3 5 0 26.5916 1.1937 25.7364 0.0000 -2 5 0 20.3094 1.7435 -17.2304 0.0000 -1 5 0 67.0589 1.0386 -62.4591 0.0000 0 5 0 26.7332 0.8763 -25.0917 0.0000 1 5 0 21.8770 1.6001 -19.8722 0.0000 3 5 0 19.2838 1.4218 19.7075 0.0000 4 5 0 80.0890 1.3726 -79.9132 0.0000 6 5 0 15.4952 1.6930 -17.1017 0.0000 9 5 0 17.8534 3.0057 -15.2715 0.0000 -5 6 0 48.1929 4.2201 -49.1070 0.0000 -2 6 0 18.3627 1.6371 -16.8963 0.0000 6 6 0 21.4340 2.1810 21.0118 0.0000 8 6 0 21.0412 3.8457 -26.4245 0.0000 10 6 0 23.6834 2.8510 8.5469 0.0000 11 6 0 58.4765 2.1240 58.9834 0.0000 -4 7 0 42.2161 2.6128 -42.4688 0.0000 -3 7 0 40.0127 2.0621 -43.5190 0.0000 0 7 0 29.4051 2.6184 28.5893 0.0000 4 7 0 58.4007 1.4622 60.0342 0.0000 5 7 0 44.9170 1.8338 42.1825 0.0000 7 7 0 33.2553 2.0460 29.8830 0.0000 9 7 0 53.0233 1.8245 52.1977 0.0000 12 7 0 40.4988 3.2250 44.3463 0.0000 -2 8 0 28.0275 4.4432 29.7282 0.0000 1 8 0 66.8755 2.1233 57.3519 0.0000 5 8 0 34.0298 4.6509 38.6736 0.0000 8 8 0 48.5368 2.1734 49.4257 0.0000 -1 9 0 43.7894 2.5072 41.1620 0.0000 -1 10 0 55.8140 3.1035 49.7600 0.0000 12 10 0 54.5025 4.4872 51.3171 0.0000 -1 11 0 46.5603 7.7168 34.0248 0.0000 1 11 0 85.8156 6.4068 72.9312 0.0000 6 11 0 48.7872 5.6906 48.1721 0.0000 11 11 0 29.9742 5.0721 36.6746 0.0000 15 13 0 55.3641 10.8243 46.1832 0.0000 -11 -11 1 52.9955 6.5961 42.4031 0.0000 -5 -10 1 56.6881 4.5394 53.5202 0.0000 -10 -9 1 36.8821 3.5167 31.9224 0.0000 2 -9 1 50.7896 3.6912 -43.3064 0.0000 4 -9 1 54.3382 4.2598 53.5237 0.0000 -8 -8 1 52.1370 1.9416 53.8249 0.0000 -7 -8 1 73.9144 2.0616 72.5778 0.0000 -4 -8 1 20.6632 3.9736 -23.1352 0.0000 -1 -8 1 38.2742 3.0255 34.6204 0.0000 -11 -7 1 29.6458 3.5842 28.8031 0.0000 -9 -7 1 50.6086 1.8141 48.3730 0.0000 -7 -7 1 28.4879 2.8281 26.6500 0.0000 -5 -7 1 33.4878 1.8669 36.1970 0.0000 -2 -7 1 30.8502 3.1782 28.0821 0.0000 -14 -6 1 48.6778 7.1032 0.1573 0.0000 -13 -6 1 62.9297 2.8571 65.1765 0.0000 -10 -6 1 30.8662 3.1164 -28.0928 0.0000 -8 -6 1 34.2753 2.9440 30.5894 0.0000 -6 -6 1 47.5991 1.5115 50.1548 0.0000 -2 -6 1 24.0746 3.5768 -17.0380 0.0000 1 -6 1 50.8124 1.7519 -49.5269 0.0000 4 -6 1 34.6301 2.0238 -32.0110 0.0000 5 -6 1 52.7119 4.1923 -50.9596 0.0000 -10 -5 1 74.7786 1.4536 -74.4909 0.0000 -9 -5 1 20.5300 2.5949 25.5856 0.0000 -6 -5 1 25.8536 1.5644 -27.0364 0.0000 -5 -5 1 20.6286 1.4772 21.2715 0.0000 -4 -5 1 48.6200 0.9360 49.5019 0.0000 -3 -5 1 138.6277 0.6922 -130.4670 0.0000 -1 -5 1 54.6743 0.6219 -52.0803 0.0000 1 -5 1 32.4950 1.2016 32.4519 0.0000 2 -5 1 35.4987 0.9340 -36.7429 0.0000 3 -5 1 38.2820 0.9791 -39.7507 0.0000 4 -5 1 47.9101 5.6080 -41.2882 0.0000 6 -5 1 23.7217 3.0374 25.1955 0.0000 -10 -4 1 35.4479 1.8452 -33.1943 0.0000 -6 -4 1 28.2881 1.3245 -30.3748 0.0000 -4 -4 1 44.0216 0.9261 -47.5176 0.0000 -2 -4 1 39.1398 0.4807 39.2076 0.0000 -1 -4 1 77.7408 0.3705 -75.3695 0.0000 0 -4 1 26.7008 0.5196 27.2606 0.0000 1 -4 1 9.8050 1.1457 13.0336 0.0000 2 -4 1 13.2024 1.3207 12.2895 0.0000 3 -4 1 12.1582 2.0093 -11.5980 0.0000 5 -4 1 18.5644 2.1086 -1.1521 0.0000 -10 -3 1 55.8146 1.4637 56.4904 0.0000 -9 -3 1 43.2580 1.1089 -41.7525 0.0000 -8 -3 1 58.7701 0.7962 -57.4329 0.0000 -5 -3 1 54.3485 0.5468 54.2972 0.0000 -4 -3 1 59.0520 0.8595 -57.1302 0.0000 -3 -3 1 52.7560 0.9667 -60.5878 0.0000 -2 -3 1 47.9100 0.3142 -48.5272 0.0000 0 -3 1 58.6646 0.3351 59.0217 0.0000 1 -3 1 98.2917 0.6056 -99.1259 0.0000 2 -3 1 79.0486 0.6058 78.7146 0.0000 3 -3 1 62.2397 1.0772 -61.1907 0.0000 7 -3 1 21.8675 2.8688 22.3284 0.0000 8 -3 1 54.1364 4.8452 -64.4294 0.0000 -10 -2 1 47.6036 1.5910 -47.7600 0.0000 -8 -2 1 45.9169 1.1182 -43.1396 0.0000 -7 -2 1 16.6795 1.3129 -17.8036 0.0000 -6 -2 1 32.6675 0.6788 -33.3537 0.0000 -5 -2 1 39.0705 0.4532 -38.3129 0.0000 -4 -2 1 51.2046 0.4041 51.4618 0.0000 -3 -2 1 53.8089 0.4924 -54.2172 0.0000 -2 -2 1 28.4806 0.6063 29.2229 0.0000 -1 -2 1 8.5865 0.3764 8.8697 0.0000 0 -2 1 29.7795 0.3552 -31.0009 0.0000 1 -2 1 16.7310 0.5214 -16.6679 0.0000 3 -2 1 24.4043 1.0348 -24.7906 0.0000 4 -2 1 32.5756 1.0295 32.8601 0.0000 5 -2 1 32.7229 1.8015 -31.7579 0.0000 6 -2 1 50.9412 2.0025 -53.1200 0.0000 -11 -1 1 52.7840 2.0739 -54.3425 0.0000 -9 -1 1 26.6000 1.7569 -25.4899 0.0000 -8 -1 1 25.6279 1.3715 -25.1803 0.0000 -7 -1 1 16.4115 2.0074 -14.6394 0.0000 -6 -1 1 17.0693 1.6490 -12.2393 0.0000 -5 -1 1 121.4029 0.5831 -115.7530 0.0000 -4 -1 1 45.0795 0.4713 -44.3708 0.0000 -3 -1 1 37.2481 0.3563 37.7167 0.0000 -2 -1 1 10.3037 0.3649 10.4010 0.0000 -1 -1 1 23.6219 0.2044 -25.0042 0.0000 0 -1 1 22.5821 0.3736 22.3818 0.0000 3 -1 1 18.5984 0.9207 15.8768 0.0000 4 -1 1 10.7703 2.2369 12.1838 0.0000 7 -1 1 33.1229 1.9507 -27.5190 0.0000 8 -1 1 39.9776 2.0295 -39.4624 0.0000 11 -1 1 29.4322 5.8279 22.0013 0.0000 -10 0 1 39.5094 2.2577 36.1978 0.0000 -6 0 1 18.4510 1.0438 16.4296 0.0000 -5 0 1 23.8505 0.6667 -22.3021 0.0000 -4 0 1 25.4228 0.4753 25.9700 0.0000 -3 0 1 49.2978 0.3808 47.2903 0.0000 -2 0 1 10.2155 0.4292 -7.9570 0.0000 -1 0 1 10.6692 0.3954 8.7952 0.0000 1 0 1 23.8291 1.4319 -22.8939 0.0000 3 0 1 115.1303 0.4114 109.0510 0.0000 4 0 1 27.6738 0.4834 27.7693 0.0000 5 0 1 27.7479 0.5615 28.4087 0.0000 6 0 1 12.8959 1.2295 -14.8374 0.0000 7 0 1 31.9212 0.8501 -31.7919 0.0000 -9 1 1 46.1368 4.4350 41.6901 0.0000 -8 1 1 80.2013 1.6778 75.2344 0.0000 -7 1 1 31.7175 3.4337 -31.8561 0.0000 -3 1 1 19.2026 0.6744 18.5447 0.0000 -2 1 1 26.9942 0.3672 26.2014 0.0000 -1 1 1 15.6850 0.3259 15.4555 0.0000 0 1 1 35.1116 0.2077 -34.5867 0.0000 3 1 1 18.6249 0.4945 18.5183 0.0000 4 1 1 14.1120 0.5869 13.2884 0.0000 5 1 1 14.8388 0.7641 -14.7560 0.0000 6 1 1 35.0528 0.6537 34.4123 0.0000 7 1 1 14.2504 1.3918 14.2141 0.0000 8 1 1 27.6262 1.9903 -27.0012 0.0000 11 1 1 40.0428 3.8660 38.0164 0.0000 -5 2 1 28.8354 1.2907 27.1287 0.0000 -4 2 1 15.0078 1.3364 -14.0706 0.0000 -3 2 1 37.4516 0.6477 -39.0672 0.0000 -2 2 1 9.5649 1.0568 9.2292 0.0000 0 2 1 17.7101 0.3297 17.2897 0.0000 2 2 1 18.5373 0.8813 -19.9551 0.0000 3 2 1 36.2398 0.3975 -34.4053 0.0000 6 2 1 50.8771 0.7908 -50.1573 0.0000 7 2 1 46.0156 0.9095 44.5018 0.0000 8 2 1 20.3811 2.4282 -21.0340 0.0000 12 2 1 51.3548 4.1577 52.7185 0.0000 -7 3 1 25.6516 2.0947 27.3345 0.0000 -5 3 1 32.1643 1.2802 -31.5030 0.0000 -4 3 1 12.2558 1.9050 10.3494 0.0000 -3 3 1 14.9219 1.3031 16.4089 0.0000 -2 3 1 28.1574 1.1353 30.3348 0.0000 -1 3 1 34.1662 0.7975 32.9965 0.0000 0 3 1 18.5419 0.4970 -17.0557 0.0000 1 3 1 28.0708 0.7026 27.5470 0.0000 2 3 1 11.6469 1.0700 -10.7190 0.0000 3 3 1 25.6598 0.7230 -28.0151 0.0000 4 3 1 16.6373 0.8280 17.8399 0.0000 5 3 1 82.1775 0.5391 81.1125 0.0000 6 3 1 55.7065 0.9878 53.8483 0.0000 8 3 1 24.3628 2.5721 -17.1720 0.0000 9 3 1 22.9101 4.9876 20.2710 0.0000 10 3 1 32.3738 1.7436 33.6874 0.0000 11 3 1 31.7716 3.0727 32.8289 0.0000 -5 4 1 43.5458 1.3480 42.5845 0.0000 -4 4 1 16.6648 1.7295 -18.7305 0.0000 -3 4 1 35.3231 1.4482 -35.6368 0.0000 -1 4 1 43.5482 0.9449 43.0701 0.0000 4 4 1 19.5970 1.0331 -20.1174 0.0000 5 4 1 77.7677 0.9889 84.5543 0.0000 6 4 1 49.7978 1.9937 48.0915 0.0000 7 4 1 21.7956 1.8791 -22.6541 0.0000 8 4 1 40.1889 5.1348 42.2301 0.0000 -2 5 1 23.4986 1.3555 -21.8754 0.0000 0 5 1 55.4261 0.7315 -51.5390 0.0000 3 5 1 65.5237 0.7660 62.3516 0.0000 4 5 1 32.5289 1.1345 33.7915 0.0000 6 5 1 36.2123 2.5304 -31.0267 0.0000 8 5 1 95.4531 1.0986 95.8604 0.0000 9 5 1 25.5206 4.3228 -25.0599 0.0000 -9 6 1 36.1590 6.2718 -31.7198 0.0000 -4 6 1 43.2029 2.0472 -45.5513 0.0000 -3 6 1 33.3068 2.0093 30.4828 0.0000 -2 6 1 93.6431 1.5572 -84.7777 0.0000 2 6 1 36.5229 2.6955 -30.7445 0.0000 5 6 1 42.2298 3.0395 -45.6413 0.0000 6 6 1 23.3551 1.9255 20.2418 0.0000 11 6 1 54.0404 2.5866 -55.0364 0.0000 0 7 1 44.1568 1.4434 -45.1176 0.0000 1 7 1 42.4637 1.3875 42.7770 0.0000 2 7 1 43.4228 1.6775 45.4220 0.0000 3 7 1 55.9833 1.7512 54.1283 0.0000 4 7 1 32.8712 2.2512 -34.9592 0.0000 5 7 1 25.0569 3.2344 -28.7859 0.0000 8 7 1 25.0807 2.2094 28.3588 0.0000 11 7 1 23.8150 4.1711 -21.6585 0.0000 0 8 1 17.1330 4.8973 -12.7307 0.0000 1 8 1 43.2555 2.6386 42.1583 0.0000 9 8 1 41.7684 2.5223 -45.6876 0.0000 12 8 1 62.8164 5.8928 -54.5526 0.0000 1 9 1 46.0723 2.5035 -44.8756 0.0000 6 9 1 47.1084 2.6106 -49.4895 0.0000 8 9 1 30.3234 4.0625 -28.2646 0.0000 11 9 1 61.5602 2.8095 -61.6130 0.0000 3 10 1 60.8910 4.1264 -54.3093 0.0000 5 10 1 25.7083 4.3268 31.2095 0.0000 7 10 1 70.3340 5.2565 -67.2711 0.0000 11 10 1 55.0533 5.6163 42.9337 0.0000 -8 -11 2 38.8504 6.0463 43.0296 0.0000 -11 -10 2 23.1259 7.3937 29.5494 0.0000 -4 -10 2 31.0638 5.6274 37.7115 0.0000 -1 -10 2 42.2320 4.5636 -44.1422 0.0000 1 -10 2 49.1622 7.9602 35.3045 0.0000 -11 -9 2 31.4787 4.5514 34.4409 0.0000 -7 -9 2 39.6777 3.2079 40.1974 0.0000 -10 -8 2 44.6290 2.9497 45.3637 0.0000 -9 -8 2 47.9686 2.5578 44.1818 0.0000 -6 -8 2 46.7028 1.7621 -47.0338 0.0000 -5 -8 2 72.3992 1.5396 76.8053 0.0000 -2 -8 2 23.7440 4.8720 24.0844 0.0000 2 -8 2 68.8062 1.6819 66.1369 0.0000 3 -8 2 28.9300 4.7053 -24.5646 0.0000 5 -8 2 30.3914 4.7932 32.5210 0.0000 -13 -7 2 35.0025 4.7799 31.6953 0.0000 -5 -7 2 27.0707 3.6215 27.8652 0.0000 -4 -7 2 32.3061 1.6467 33.0035 0.0000 -3 -7 2 58.3707 1.4042 56.2764 0.0000 0 -7 2 36.4773 1.5642 34.4038 0.0000 2 -7 2 23.8999 3.0181 18.2023 0.0000 3 -7 2 43.3259 1.6738 45.3012 0.0000 4 -7 2 66.5864 1.5304 65.8192 0.0000 5 -7 2 22.5310 3.8250 14.6124 0.0000 -13 -6 2 37.9075 8.3316 25.1823 0.0000 -11 -6 2 60.0688 2.4236 60.8014 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