#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181878 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105990.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2105990 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.0564 _cell_length_b 4.4519 _cell_length_c 11.0155 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.3565 _cod_data_source_file eb5035IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ammonium carbonate monohydrate, SXD, 100 K' _shelx_refln_list_code 3 _shelx_f_calc_maximum 187.75 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, 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 33.3505 0.3215 -42.4274 0.0000 4 0 0 15.2716 0.1840 -17.0327 0.0000 6 0 0 33.6799 0.2350 -36.8594 0.0000 8 0 0 63.5797 0.3082 -66.2793 0.0000 10 0 0 95.9582 0.4157 96.0607 0.0000 12 0 0 22.2309 0.7291 22.8591 0.0000 14 0 0 42.0935 0.9153 -39.4540 0.0000 16 0 0 22.8882 1.9254 -22.7587 0.0000 18 0 0 41.4944 2.1912 -37.6436 0.0000 2 1 0 34.4295 0.1727 -34.6501 0.0000 4 1 0 24.1359 0.2626 26.6419 0.0000 6 1 0 32.7789 0.4920 -46.1005 0.0000 8 1 0 25.5795 0.4588 -25.0626 0.0000 10 1 0 25.8969 0.6373 20.6344 0.0000 12 1 0 10.1448 1.8947 -13.4975 0.0000 18 1 0 26.9152 3.1832 -21.4493 0.0000 0 2 0 182.5332 0.2981 -187.7470 0.0000 2 2 0 40.1838 0.2058 42.1399 0.0000 4 2 0 140.2230 0.3267 147.9390 0.0000 6 2 0 28.0288 0.2761 28.7204 0.0000 8 2 0 37.9861 0.4923 -44.3792 0.0000 10 2 0 72.3128 0.8882 -85.4719 0.0001 12 2 0 46.3641 1.0659 56.1403 -0.0001 14 2 0 34.0504 1.9270 30.6664 0.0000 16 2 0 29.7110 2.4957 -27.2104 0.0000 18 2 0 42.6914 2.1894 40.8820 -0.0001 4 3 0 27.1387 0.3251 -27.8781 0.0000 6 3 0 64.5462 0.3695 63.8537 0.0000 8 3 0 25.5859 0.4457 25.1834 0.0000 10 3 0 32.9504 0.5862 -33.8963 0.0000 0 4 0 138.2556 0.5418 128.6889 0.0000 2 4 0 37.2435 0.5167 -36.5467 0.0000 4 4 0 91.7449 0.5412 -86.9332 0.0000 6 4 0 20.1102 0.7159 -20.3112 0.0000 10 4 0 75.4139 0.6919 72.7026 0.0000 12 4 0 26.9704 1.0250 -27.0507 0.0000 14 4 0 20.6944 1.5966 -21.5130 0.0000 18 4 0 37.0852 2.3565 -39.4896 0.0001 2 5 0 34.8764 0.6796 -32.0645 0.0000 4 5 0 23.1223 1.5052 23.8941 0.0000 0 6 0 81.8892 1.0870 -74.7012 0.0000 2 6 0 24.0396 1.1765 26.5626 0.0000 4 6 0 33.9689 1.7085 32.9573 0.0000 8 6 0 24.2691 1.9293 26.5851 0.0000 10 6 0 67.4448 1.0864 -65.6727 0.0000 6 7 0 44.4389 3.0146 42.6788 0.0000 0 8 0 110.6550 1.6564 106.6747 0.0000 4 8 0 64.0140 1.9737 -65.0897 0.0000 0 10 0 48.7969 3.7500 -55.5573 0.0000 0 12 0 39.3877 6.3146 38.5878 0.0000 1 0 1 10.7880 0.1555 13.3820 0.0000 2 0 1 22.9944 0.2334 25.6598 0.0000 3 0 1 38.1972 0.2742 -38.0437 0.0000 4 0 1 21.6654 0.5389 -21.1436 0.0000 5 0 1 28.5162 0.2488 29.9575 0.0000 6 0 1 54.6257 0.2998 -55.8608 0.0000 7 0 1 26.2081 0.2636 -26.8716 0.0000 8 0 1 36.8660 0.2909 36.7669 0.0000 9 0 1 34.1187 0.3467 -34.0800 0.0000 10 0 1 73.4751 0.3406 71.8979 0.0000 11 0 1 17.4030 0.7073 16.0803 0.0000 12 0 1 19.1875 0.5713 -18.3879 0.0000 13 0 1 23.0375 0.8078 -21.6653 0.0000 14 0 1 49.6399 0.4598 -48.2786 -0.0001 18 0 1 63.7910 0.8169 60.8015 0.0002 22 0 1 38.0211 2.0264 -37.6800 -0.0002 0 1 1 48.8894 0.1624 50.6698 0.0000 1 1 1 43.9552 0.0860 -47.0691 0.0000 2 1 1 28.9098 0.1222 -30.3676 0.0000 3 1 1 30.3616 0.0724 36.0769 0.0000 4 1 1 4.7150 0.3205 -4.0051 0.0000 5 1 1 60.4810 0.1517 68.5386 0.0000 6 1 1 19.6635 0.1752 -21.4232 0.0000 7 1 1 35.1085 0.1868 -37.0713 0.0000 8 1 1 47.2467 0.2389 -49.9737 0.0000 9 1 1 38.1464 0.2414 -43.2148 0.0000 10 1 1 48.8424 0.1662 55.3133 0.0000 11 1 1 34.8610 0.2346 -36.2311 0.0000 12 1 1 31.3188 0.4722 -29.3497 0.0000 13 1 1 49.5996 0.4138 48.1263 0.0000 14 1 1 26.5226 0.7234 -24.4282 0.0000 15 1 1 36.3090 0.6176 36.5273 -0.0001 17 1 1 60.5193 0.6059 -58.8493 0.0000 19 1 1 36.7458 1.2710 -37.0163 0.0000 20 1 1 45.0217 1.3464 38.1071 0.0000 1 2 1 8.1830 0.2578 -7.5569 0.0000 2 2 1 24.9239 0.1226 -25.5072 0.0000 3 2 1 20.4016 0.2176 21.1428 0.0000 4 2 1 29.7199 0.2128 31.6307 0.0000 5 2 1 24.0381 0.2235 -24.6347 0.0000 6 2 1 48.7237 0.2335 50.9065 0.0000 7 2 1 44.3780 0.2822 46.5714 0.0000 8 2 1 49.2483 0.5154 -52.2221 0.0000 9 2 1 21.8296 0.4054 21.2942 0.0000 10 2 1 63.1068 0.3037 -64.6455 0.0000 11 2 1 40.6021 0.3356 -40.0943 0.0000 12 2 1 35.9670 0.4236 36.8143 0.0000 13 2 1 30.1042 0.8212 32.0052 0.0000 14 2 1 40.9103 0.5955 42.6380 0.0001 15 2 1 30.9152 0.7644 31.7905 0.0001 16 2 1 27.3227 1.0047 -28.1180 0.0000 18 2 1 50.3578 1.1111 -52.4343 0.0000 19 2 1 24.3938 1.9719 -25.6649 0.0000 22 2 1 27.6943 2.6894 31.7033 0.0000 0 3 1 12.0002 0.5071 -11.1447 0.0000 1 3 1 12.0191 0.5314 9.7848 0.0000 2 3 1 22.0379 0.2752 21.7886 0.0000 3 3 1 68.1762 0.1848 -70.2020 0.0000 4 3 1 29.7560 0.3185 -29.8288 0.0000 5 3 1 32.3482 0.2518 -32.1017 0.0000 6 3 1 31.5252 0.2742 31.8768 0.0000 7 3 1 68.8993 0.2799 69.9158 0.0000 8 3 1 67.4592 0.2870 70.2679 0.0000 9 3 1 17.0135 0.6059 15.2202 0.0000 10 3 1 66.7303 0.3731 -69.0952 0.0000 13 3 1 31.0217 1.0999 -30.8639 0.0000 14 3 1 38.2120 0.8503 38.7086 0.0000 16 3 1 18.3753 2.7813 9.3845 0.0000 17 3 1 43.6575 0.9068 44.7023 0.0000 19 3 1 20.8200 2.2246 19.2954 0.0000 20 3 1 38.8922 1.6744 -41.2792 -0.0001 22 3 1 26.8587 5.3582 32.2150 0.0000 2 4 1 16.3624 0.5097 16.2468 0.0000 3 4 1 18.0560 0.4988 -17.3942 0.0000 4 4 1 23.3125 0.4460 -23.6577 0.0000 5 4 1 26.7613 0.4645 27.0458 0.0000 6 4 1 34.9101 0.3618 -35.3084 0.0000 7 4 1 36.2986 0.4140 -36.2236 0.0000 8 4 1 36.5432 0.4399 34.5802 0.0000 9 4 1 22.1757 0.6449 -21.3837 0.0000 10 4 1 54.8117 0.6069 51.0761 0.0000 11 4 1 39.8807 0.6523 32.0889 0.0000 12 4 1 24.4662 1.8344 -21.6830 -0.0001 13 4 1 22.2969 1.1920 -21.9328 0.0000 14 4 1 39.0221 1.0399 -38.8656 0.0000 15 4 1 19.2007 1.8859 -22.9121 -0.0001 18 4 1 40.6308 1.5679 43.8913 -0.0001 0 5 1 46.9291 0.6742 45.0084 0.0000 1 5 1 44.9757 0.4051 -43.7805 0.0000 2 5 1 22.2133 0.5911 -22.6339 0.0000 3 5 1 22.7088 0.7611 22.3918 0.0000 5 5 1 51.0771 0.5228 51.4475 0.0000 7 5 1 23.9152 0.9270 -24.6060 0.0000 8 5 1 29.1159 0.6722 -29.5075 0.0000 9 5 1 25.0798 0.7614 -27.9497 0.0000 10 5 1 41.2818 0.6890 40.1244 0.0000 11 5 1 36.8110 0.8090 -35.4476 0.0000 12 5 1 22.9912 1.2080 -22.2590 -0.0001 13 5 1 40.8434 1.0401 39.8723 0.0000 15 5 1 34.5243 1.8589 36.8391 0.0001 17 5 1 40.5468 1.5895 -43.8023 0.0001 2 6 1 17.8364 1.1846 -20.0356 0.0000 3 6 1 21.5978 1.7083 22.5089 0.0000 4 6 1 17.1404 2.4530 19.8007 0.0000 5 6 1 22.4007 2.1701 -19.5884 0.0000 6 6 1 29.6849 1.7019 29.8584 0.0000 8 6 1 21.1142 2.5759 -23.6460 0.0000 10 6 1 45.6768 1.1493 -44.4323 0.0000 11 6 1 11.8471 3.0501 -16.9951 0.0000 14 6 1 39.3842 1.4883 39.6905 0.0000 0 7 1 22.2514 2.4627 -23.0401 0.0000 1 7 1 23.1845 1.2156 25.8271 0.0000 3 7 1 29.0527 1.4457 -31.0982 0.0000 5 7 1 35.1898 4.5745 -32.0250 0.0000 7 7 1 28.5338 1.6121 35.4744 0.0000 10 7 1 43.4708 2.9886 -38.1420 0.0000 13 7 1 31.0904 2.2026 -33.3729 0.0000 17 7 1 36.4091 3.8840 35.1213 0.0000 3 9 1 32.2349 4.4379 25.5002 0.0000 1 0 2 38.2056 0.0529 50.7705 0.0000 2 0 2 3.0718 0.3301 -2.4758 0.0000 3 0 2 34.8750 0.4187 -39.0417 0.0000 5 0 2 17.2254 0.3431 18.4756 0.0000 6 0 2 19.6494 0.4995 18.6802 0.0000 7 0 2 70.3270 0.5446 71.1917 0.0000 8 0 2 28.5005 0.6090 -27.6555 0.0000 9 0 2 48.5913 0.4165 -44.2601 0.0000 10 0 2 11.5954 1.4813 -9.7737 0.0000 11 0 2 44.5408 0.5350 40.5363 0.0000 12 0 2 67.4145 0.6151 63.5822 0.0000 13 0 2 25.9708 0.9117 -25.7382 -0.0001 16 0 2 40.8713 0.8699 -37.5952 -0.0001 17 0 2 31.1495 1.4918 30.8318 0.0000 21 0 2 53.3203 1.4656 54.8536 0.0000 22 0 2 23.2354 3.3896 30.7623 0.0000 27 0 2 34.6172 7.3827 41.2383 0.0001 1 1 2 23.4130 0.1320 24.3892 0.0000 2 1 2 16.7414 0.1314 -16.9962 0.0000 3 1 2 32.6972 0.1588 -36.3715 0.0000 4 1 2 14.8558 0.2487 15.9150 0.0000 5 1 2 75.9512 0.2861 -78.8274 0.0000 6 1 2 45.6016 0.2028 -45.9420 0.0000 7 1 2 12.4420 0.3571 -12.3511 0.0000 8 1 2 19.1335 0.2682 18.9814 0.0000 9 1 2 41.3889 0.2342 45.4546 0.0000 10 1 2 49.1715 0.1174 53.0388 0.0000 11 1 2 20.8159 0.4394 21.1121 0.0000 12 1 2 32.1459 0.4089 -33.7507 0.0000 13 1 2 8.8070 3.0474 -9.2835 0.0000 16 1 2 54.6449 2.9981 11.6792 0.0000 17 1 2 24.4570 4.3638 -21.7860 0.0000 23 1 2 25.7482 3.7351 31.9168 0.0000 0 2 2 15.6573 0.2788 -16.7522 0.0000 1 2 2 26.4949 0.1962 -27.5649 0.0000 2 2 2 7.1579 0.6699 -3.1494 0.0000 3 2 2 59.3403 0.1516 59.1913 0.0000 4 2 2 8.3433 0.4350 7.8951 0.0000 5 2 2 30.7504 0.2572 -31.8071 0.0000 6 2 2 4.8346 0.6381 -2.1826 0.0000 7 2 2 78.6374 0.3026 -85.3555 0.0000 8 2 2 16.4145 0.6127 16.2111 0.0000 9 2 2 48.9291 0.3050 50.1088 0.0000 10 2 2 12.8635 0.6732 -10.9053 0.0000 11 2 2 24.6225 0.4238 -24.8815 0.0000 12 2 2 50.3185 0.3529 -50.3011 0.0000 13 2 2 23.4591 0.5725 23.6895 0.0000 14 2 2 20.6122 0.8952 19.2575 0.0000 16 2 2 27.1357 1.2778 27.5889 0.0001 17 2 2 28.9784 1.0146 -32.4579 0.0000 21 2 2 48.9422 1.8735 -46.9628 -0.0001 27 2 2 41.6655 8.0145 -38.4355 0.0000 1 3 2 79.9453 0.2042 -80.3370 0.0000 2 3 2 36.3359 0.2212 36.2731 0.0000 3 3 2 89.1328 0.2053 88.2396 0.0000 4 3 2 23.8817 0.2739 -24.5811 0.0000 5 3 2 114.0411 0.3065 115.2115 0.0000 6 3 2 21.3796 0.3637 22.0219 0.0000 7 3 2 34.3754 0.3541 -35.4901 0.0000 9 3 2 73.7432 0.3194 -77.7760 0.0000 10 3 2 32.8768 0.4861 -33.7172 0.0000 11 3 2 17.8179 0.9927 17.2491 0.0000 13 3 2 35.7197 0.8403 33.9591 0.0000 19 3 2 29.3145 1.8215 25.7461 0.0001 0 4 2 16.7010 0.8146 15.0465 0.0000 1 4 2 36.0406 0.3011 35.9245 0.0000 2 4 2 38.3799 0.4861 -0.4208 0.0000 3 4 2 40.8435 0.3212 -40.2021 0.0000 5 4 2 13.1444 0.8690 13.6907 0.0000 7 4 2 62.8141 0.3525 61.4079 0.0000 8 4 2 18.6540 0.6300 -16.7727 0.0000 9 4 2 37.6165 0.4544 -35.1195 0.0000 11 4 2 28.4700 0.7183 27.9837 0.0000 12 4 2 42.6536 0.5884 43.2132 0.0000 13 4 2 26.9487 1.4353 -26.1942 -0.0001 17 4 2 34.2661 3.5206 29.7230 -0.0001 21 4 2 34.6292 1.7022 39.4994 0.0000 1 5 2 19.9175 1.0475 18.0627 0.0000 2 5 2 10.4391 1.4224 -11.5546 0.0000 3 5 2 21.3437 0.7834 -21.1882 0.0000 5 5 2 41.1665 0.5414 -41.1559 0.0000 6 5 2 32.0905 0.7317 -31.8238 0.0000 7 5 2 19.6814 0.9321 -18.8556 0.0000 8 5 2 15.8227 0.9702 15.2929 0.0000 9 5 2 26.9544 0.7430 26.4776 0.0000 10 5 2 39.8332 0.6623 38.5708 0.0000 11 5 2 24.3550 1.1913 21.9464 0.0000 12 5 2 26.3776 1.0044 -26.6487 0.0000 15 5 2 30.1884 2.5166 -13.7793 0.0000 17 5 2 23.9017 2.1387 -23.3543 0.0000 1 6 2 19.6349 0.9051 -19.9175 0.0000 3 6 2 39.9961 0.8172 39.3496 0.0000 7 6 2 50.6884 0.9397 -49.6698 0.0000 8 6 2 22.9653 2.3122 22.7500 0.0000 9 6 2 37.1694 0.8617 37.5024 0.0000 11 6 2 21.0046 1.8154 -20.7753 0.0000 12 6 2 40.5750 1.3322 -38.7451 -0.0001 1 7 2 43.0302 0.9327 -41.6210 0.0001 2 7 2 21.2296 2.6928 15.6470 0.0000 3 7 2 39.6757 1.2832 38.9448 -0.0001 5 7 2 47.8045 1.1731 47.0906 0.0000 9 7 2 39.9191 2.8495 -38.7901 -0.0001 10 7 2 15.5184 3.3884 -22.5951 0.0000 3 8 2 34.4912 2.6877 -34.9279 0.0000 7 8 2 33.8512 3.2871 38.4941 0.0000 3 9 2 29.0961 2.5454 -32.3898 0.0000 1 0 3 14.2960 0.2094 -15.0758 0.0000 2 0 3 14.3404 0.1868 15.3625 0.0000 3 0 3 8.8160 0.2736 -7.6226 0.0000 4 0 3 42.5917 0.2592 -44.9145 0.0000 5 0 3 76.6947 0.4207 79.8570 0.0000 6 0 3 45.2661 0.3151 -47.9184 0.0000 7 0 3 29.6702 0.2997 31.7178 0.0000 8 0 3 36.4817 0.3931 38.1088 0.0000 9 0 3 41.0387 0.5526 -39.8514 0.0000 10 0 3 71.7228 0.5809 70.1463 0.0001 12 0 3 19.1687 1.3967 -18.8461 0.0000 14 0 3 61.7400 0.6368 -56.0637 -0.0001 15 0 3 31.3624 1.1203 29.0798 0.0000 16 0 3 18.9979 2.5154 18.6277 0.0000 17 0 3 26.9373 2.9342 22.8753 0.0001 18 0 3 45.3665 1.2129 47.3135 0.0000 19 0 3 25.1213 3.7971 -27.0879 0.0000 0 1 3 33.7729 0.1383 35.1046 0.0000 1 1 3 45.7448 0.1091 46.5576 0.0000 2 1 3 27.1667 0.1700 -29.7139 0.0000 3 1 3 5.1351 0.7577 3.2721 0.0000 4 1 3 22.9268 0.1834 22.7011 0.0000 5 1 3 26.8679 0.2948 -25.6515 0.0000 6 1 3 10.4898 1.2078 6.2071 0.0000 7 1 3 10.0163 0.4611 -9.9373 0.0000 8 1 3 63.4241 0.2715 -66.6402 0.0000 9 1 3 27.0400 0.3893 26.4244 0.0000 10 1 3 24.1827 0.3784 23.1250 0.0000 11 1 3 62.9187 0.3550 61.4420 0.0000 13 1 3 70.5300 0.3504 -71.0310 0.0000 17 1 3 71.3412 0.6129 69.3699 0.0002 19 1 3 10.5198 2.0059 -15.1825 0.0000 20 1 3 55.9826 0.8827 53.7088 0.0000 23 1 3 24.4140 3.2940 -28.9667 0.0000 27 1 3 43.0786 4.1199 42.5305 0.0000 29 1 3 25.5729 4.7238 -29.0657 0.0000 1 2 3 20.7242 0.1980 -21.8085 0.0000 2 2 3 92.5497 0.2438 94.1866 0.0000 3 2 3 43.7851 0.1870 46.7795 0.0000 4 2 3 43.7934 0.2527 44.1640 0.0000 5 2 3 43.5135 0.2075 -45.5318 0.0000 6 2 3 50.4042 0.2661 -52.8067 0.0000 7 2 3 63.0540 0.2785 -66.0728 0.0000 8 2 3 36.2509 0.3418 -36.9829 0.0000 9 2 3 21.0822 0.4929 19.1515 0.0000 11 2 3 32.5462 0.4007 31.5934 0.0000 12 2 3 19.2101 0.6588 19.1059 0.0000 15 2 3 44.3225 0.5786 -45.9808 0.0000 16 2 3 17.8066 1.6711 -19.2481 0.0000 17 2 3 25.5701 1.4550 -26.5090 -0.0001 19 2 3 38.2779 1.5830 36.6711 0.0001 0 3 3 41.2830 0.3095 -42.3149 0.0000 1 3 3 62.5545 0.2430 -63.5752 0.0000 2 3 3 25.0853 0.2355 24.0420 0.0000 3 3 3 20.8307 0.2992 -20.3258 0.0000 4 3 3 11.3247 0.6787 -10.3565 0.0000 5 3 3 43.9251 0.3120 44.2928 0.0000 7 3 3 20.9603 0.5307 21.2441 0.0000 8 3 3 50.2826 0.3263 51.5019 0.0000 9 3 3 38.8910 0.3853 -40.8720 0.0000 10 3 3 32.4423 0.4657 -32.5356 0.0000 11 3 3 58.9143 0.4743 -61.8363 0.0000 13 3 3 78.2241 0.5339 78.2794 0.0000 17 3 3 70.0222 0.7806 -69.7833 0.0002 20 3 3 46.7391 1.2897 -50.4930 0.0000 2 4 3 47.7844 0.2847 -46.4472 0.0000 3 4 3 25.9903 0.4140 -25.7259 0.0000 4 4 3 37.3324 0.3121 -37.6933 0.0000 5 4 3 47.0476 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