#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181878 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105989.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_2105989 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.0471 _cell_length_b 4.4525 _cell_length_c 11.0229 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.3560 _cod_data_source_file eb5035Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ammonium carbonate monohydrate, SXD, 10 K' _shelx_refln_list_code 3 _shelx_f_calc_maximum 193.12 #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 35.9786 2.3660 -42.6912 0.0000 4 0 0 13.1396 0.7099 -17.9157 0.0000 6 0 0 28.8940 0.6821 -36.2503 0.0000 8 0 0 56.4844 0.7471 -66.8295 0.0000 10 0 0 87.9875 0.8769 100.8639 0.0000 12 0 0 21.4993 1.6665 25.8502 0.0000 14 0 0 41.4685 1.4117 -44.2412 0.0000 16 0 0 23.8978 3.5839 -25.1348 0.0000 18 0 0 39.4525 2.4888 -43.1536 0.0000 2 1 0 30.9116 0.1113 -34.8203 0.0000 4 1 0 27.4264 0.5757 27.0652 0.0000 6 1 0 43.7815 0.1923 -47.3138 0.0000 8 1 0 25.0904 0.3453 -25.7651 0.0000 10 1 0 20.1457 0.7372 20.9517 0.0000 0 2 0 174.0061 0.5002 -193.1169 0.0000 2 2 0 41.1533 0.1903 42.8986 0.0000 4 2 0 153.0431 0.2513 154.2879 0.0000 6 2 0 27.7760 0.3838 29.7522 0.0000 8 2 0 50.6135 1.6569 -48.5107 0.0000 10 2 0 93.4584 0.6758 -92.2229 0.0001 12 2 0 60.5128 0.5761 59.7825 -0.0001 14 2 0 37.0736 1.1513 35.0247 0.0000 16 2 0 32.0910 1.6019 -31.1057 0.0001 18 2 0 47.0231 2.8739 49.5761 0.0000 24 2 0 54.5026 5.7325 -51.2831 0.0000 28 2 0 63.2087 5.5470 63.4405 -0.0002 4 3 0 29.1062 0.3238 -28.9721 0.0000 6 3 0 67.6922 0.2907 68.2142 0.0000 8 3 0 26.2241 0.4925 26.5072 0.0000 10 3 0 35.7286 0.4426 -37.4996 0.0000 0 4 0 147.7426 0.4325 140.7159 0.0000 2 4 0 40.4545 0.4151 -39.9927 0.0000 4 4 0 101.0698 0.4228 -97.0273 0.0000 6 4 0 23.4402 0.6233 -22.3885 0.0000 8 4 0 7.9796 1.0595 5.7165 0.0000 10 4 0 85.6266 0.8243 83.6249 0.0000 12 4 0 33.3330 1.1280 -29.9301 0.0000 14 4 0 25.0330 1.3116 -27.6989 0.0000 18 4 0 54.3964 2.2067 -49.4520 0.0001 2 5 0 39.1649 0.3727 -38.6759 0.0000 4 5 0 28.6266 1.1838 26.1739 0.0000 6 5 0 24.0991 0.6955 -25.0542 0.0000 8 5 0 19.1821 0.7393 -17.8334 0.0000 10 5 0 15.9790 0.9755 10.6765 0.0000 0 6 0 99.9131 0.5552 -93.7975 0.0000 2 6 0 33.1114 0.4361 32.3479 0.0000 4 6 0 45.6232 0.7302 44.2350 0.0000 6 6 0 22.7993 0.9761 22.9647 0.0000 8 6 0 33.3368 1.0994 31.9204 0.0000 10 6 0 86.6955 0.6915 -84.6587 0.0000 14 6 0 31.7779 1.1651 31.1359 0.0000 18 6 0 34.2515 2.9718 38.0799 0.0000 4 7 0 24.9375 1.6015 -24.2797 0.0000 6 7 0 56.9242 2.5029 52.8907 0.0000 10 7 0 38.7000 1.6323 -33.6745 0.0000 0 8 0 167.8313 0.8907 158.3794 0.0000 2 8 0 30.0737 0.9505 -28.5091 0.0000 4 8 0 102.7823 1.0347 -100.6575 0.0000 6 8 0 15.3839 1.9911 -13.1472 0.0000 10 8 0 71.3627 1.8549 69.4594 0.0000 12 8 0 48.2026 2.3323 -45.0567 0.0000 14 8 0 25.7415 3.0469 -19.3353 0.0000 16 8 0 27.5912 3.5165 26.8001 0.0000 18 8 0 40.0587 2.3673 -38.6933 0.0001 6 9 0 33.0964 2.8625 -29.6030 0.0000 0 10 0 99.8762 1.4788 -99.6474 0.0000 4 10 0 43.1002 1.4768 45.5987 0.0000 10 10 0 51.9641 2.7037 -57.1560 0.0000 18 10 0 37.1221 4.4449 35.0612 0.0000 6 11 0 32.9707 4.2705 26.0890 0.0000 0 12 0 87.0346 3.3230 90.5204 0.0000 1 0 1 10.3870 0.1599 13.3348 0.0000 2 0 1 17.9836 0.4094 25.6510 0.0000 3 0 1 31.5594 0.2030 -38.0215 0.0000 4 0 1 18.4882 0.1665 -21.0109 0.0000 5 0 1 26.8910 0.1736 30.3053 0.0000 6 0 1 47.9349 0.2662 -55.7377 0.0000 7 0 1 25.5217 0.3305 -27.5621 0.0000 8 0 1 34.4787 0.3724 36.1378 0.0000 9 0 1 32.8142 0.4594 -34.8688 0.0000 10 0 1 70.5837 0.5256 74.3109 0.0000 11 0 1 17.7346 1.0889 15.5388 0.0000 12 0 1 18.7484 1.5073 -19.0687 -0.0001 13 0 1 23.7447 1.3359 -23.7370 0.0000 14 0 1 48.2706 0.9145 -51.8078 -0.0001 18 0 1 68.7342 1.7050 67.9539 0.0002 22 0 1 48.1212 3.9953 -49.2295 0.0000 0 1 1 47.6126 0.1775 51.1435 0.0000 1 1 1 45.5235 0.1218 -47.0657 0.0000 2 1 1 29.0168 0.1185 -30.4731 0.0000 3 1 1 35.6860 0.1724 36.4235 0.0000 4 1 1 5.3633 0.2194 -4.3918 0.0000 5 1 1 63.0080 0.1605 69.8956 0.0000 6 1 1 21.7604 0.1373 -21.3232 0.0000 7 1 1 38.3070 0.1570 -38.3679 0.0000 8 1 1 50.6013 0.2103 -51.6763 0.0000 9 1 1 45.4427 0.2611 -44.8808 0.0000 10 1 1 56.1709 0.3166 57.6246 0.0000 11 1 1 37.1609 0.3909 -37.1564 0.0000 12 1 1 29.6074 0.6258 -30.7205 0.0000 13 1 1 49.1352 0.5875 51.4509 0.0000 14 1 1 24.5850 1.2212 -26.9375 0.0000 15 1 1 38.7781 1.0964 40.7776 -0.0001 16 1 1 21.9865 3.6072 4.6440 0.0000 17 1 1 64.0505 1.4239 -67.5860 0.0000 19 1 1 42.0418 2.3619 -45.1986 0.0000 20 1 1 66.2252 2.2443 46.3489 0.0000 22 1 1 44.5572 5.8710 -28.5594 0.0000 23 1 1 48.0706 4.4484 45.3880 -0.0002 1 2 1 7.3233 0.1587 -7.2991 0.0000 2 2 1 25.2464 0.1320 -26.2254 0.0000 3 2 1 20.3247 0.1488 21.1320 0.0000 4 2 1 30.4719 0.1872 32.1386 0.0000 5 2 1 24.7304 0.2151 -25.9249 0.0000 6 2 1 44.1465 0.2804 53.5814 0.0000 7 2 1 33.7968 0.2566 49.5077 0.0000 8 2 1 46.1167 0.2213 -54.1824 0.0000 9 2 1 22.7906 0.2965 23.2603 0.0000 10 2 1 70.5968 0.3041 -71.0676 0.0000 11 2 1 43.6085 0.3989 -42.9733 0.0000 12 2 1 40.8444 0.4415 41.0272 0.0000 13 2 1 34.2611 0.5774 34.2396 0.0000 14 2 1 49.6438 0.5996 49.8914 0.0000 15 2 1 38.2786 1.0404 36.0142 0.0000 16 2 1 31.3155 1.3108 -33.3728 0.0000 17 2 1 16.8191 3.6100 -21.1347 0.0001 18 2 1 60.1576 1.4129 -63.3468 0.0000 19 2 1 25.8446 5.2625 -33.9351 0.0000 22 2 1 34.1816 5.5217 45.3544 -0.0001 26 2 1 32.1288 7.7614 -24.2917 0.0000 0 3 1 23.3480 0.1129 -12.7681 0.0000 1 3 1 10.3100 0.1708 10.1704 0.0000 2 3 1 23.0013 0.1751 23.4079 0.0000 3 3 1 74.2493 0.2001 -73.9149 0.0000 4 3 1 30.2590 0.2061 -30.7052 0.0000 5 3 1 34.4752 0.2500 -35.1361 0.0000 6 3 1 33.1928 0.2333 32.9736 0.0000 7 3 1 76.2785 0.2648 75.1561 0.0000 8 3 1 74.4989 0.2662 76.4317 0.0000 9 3 1 17.9408 0.4608 18.0659 0.0000 10 3 1 66.1741 0.4233 -75.1204 0.0000 13 3 1 34.8725 0.6974 -35.8765 0.0000 14 3 1 44.3865 0.6641 44.5195 0.0000 15 3 1 21.7483 1.7283 -17.9319 0.0000 17 3 1 53.8192 0.8908 55.5095 0.0000 20 3 1 47.7574 1.8370 -52.9571 0.0001 1 4 1 7.6948 0.7665 3.4973 0.0000 2 4 1 17.4838 0.2361 17.2991 0.0000 3 4 1 21.4392 0.2266 -19.9744 0.0000 4 4 1 23.9210 0.2860 -24.2200 0.0000 5 4 1 29.8896 0.2969 29.9964 0.0000 6 4 1 39.9821 0.2747 -40.4387 0.0000 7 4 1 39.7681 0.3514 -38.8435 0.0000 8 4 1 39.8716 0.3151 38.1031 0.0000 9 4 1 25.8894 0.4389 -25.3254 0.0000 10 4 1 61.2916 0.3809 59.7342 0.0000 11 4 1 36.0416 0.5690 34.5574 0.0000 12 4 1 25.0014 0.6147 -25.6482 0.0000 13 4 1 23.9230 0.8440 -24.9660 0.0000 14 4 1 40.4256 0.6455 -46.6312 0.0000 15 4 1 22.3059 1.3700 -26.4335 0.0000 18 4 1 56.3584 1.4077 56.3437 -0.0001 0 5 1 56.5146 0.3002 54.7672 0.0000 1 5 1 51.0116 0.2070 -50.4340 0.0000 2 5 1 26.2613 0.2405 -26.9222 0.0000 3 5 1 25.3459 0.2776 25.3104 0.0000 4 5 1 12.3796 0.8061 -11.2706 0.0000 5 5 1 60.9621 0.3676 60.6528 0.0000 6 5 1 11.3714 0.6354 -10.8689 0.0000 7 5 1 30.9392 0.4078 -29.4060 0.0000 8 5 1 34.4821 0.4800 -33.0246 0.0000 9 5 1 35.0739 0.5233 -33.9593 0.0000 10 5 1 49.9244 0.4711 47.1957 0.0000 11 5 1 42.6891 0.4927 -41.5831 0.0000 12 5 1 30.9658 0.7744 -29.2836 0.0000 13 5 1 49.5271 0.6376 48.0684 0.0000 14 5 1 15.3079 2.3800 -15.5692 0.0000 15 5 1 49.2486 0.8327 47.7435 0.0000 17 5 1 59.2470 1.6894 -57.0461 0.0000 20 5 1 44.5129 2.9551 38.7099 -0.0001 23 5 1 46.8818 7.1937 43.6126 0.0000 1 6 1 12.3246 0.4902 -10.6915 0.0000 2 6 1 23.4120 0.3870 -23.6208 0.0000 3 6 1 27.4265 0.4145 27.9750 0.0000 4 6 1 22.5483 0.5483 21.6733 0.0000 5 6 1 26.1621 1.0930 -23.1326 0.0000 6 6 1 52.6906 0.7484 39.7971 0.0000 7 6 1 21.0086 0.7259 19.7055 0.0000 8 6 1 31.5171 0.5379 -30.3233 0.0000 9 6 1 19.5338 0.9930 18.5702 0.0000 10 6 1 60.6089 0.6043 -58.5696 0.0000 11 6 1 22.9338 0.9913 -21.1865 0.0000 12 6 1 21.1060 0.7645 20.8426 0.0000 13 6 1 20.2864 1.7586 18.9079 0.0000 14 6 1 54.4839 0.7732 52.2095 -0.0001 18 6 1 51.3348 1.3160 -54.0743 0.0001 0 7 1 32.0446 0.5692 -32.3949 0.0000 1 7 1 33.5052 0.3771 33.2966 0.0000 2 7 1 20.6501 0.6521 20.2223 0.0000 3 7 1 42.7976 0.4294 -41.6634 0.0000 5 7 1 44.8834 0.5335 -43.8960 0.0000 7 7 1 52.8098 1.3003 49.3930 -0.0001 8 7 1 40.5246 1.0832 40.0661 0.0000 9 7 1 24.6255 0.9075 24.3387 0.0000 10 7 1 54.9135 0.6609 -53.1845 0.0000 13 7 1 48.6001 0.7940 -47.1753 0.0001 14 7 1 22.9431 1.4918 22.3875 0.0000 15 7 1 31.0654 1.1429 -28.8402 0.0000 17 7 1 52.1327 1.1333 53.7230 0.0000 20 7 1 38.0473 2.6527 -39.9131 0.0001 2 8 1 19.6620 1.0875 17.5068 0.0000 4 8 1 24.5440 1.0434 -24.4010 0.0000 5 8 1 22.3243 1.1937 21.7498 0.0000 6 8 1 26.3642 1.4879 -26.6389 0.0000 7 8 1 23.6705 3.0791 -26.3576 0.0000 10 8 1 43.6447 1.0324 44.5590 0.0000 11 8 1 32.2171 1.4623 32.4879 0.0000 12 8 1 27.0817 2.0960 -25.9535 0.0000 14 8 1 45.7485 1.3976 -44.8256 0.0000 15 8 1 22.3232 2.9525 -23.5221 0.0000 18 8 1 41.0746 1.8959 41.1966 0.0000 0 9 1 26.0213 1.5470 25.6083 0.0000 1 9 1 24.5912 1.2962 -23.5766 0.0000 2 9 1 19.9876 3.2502 -16.9972 0.0000 3 9 1 39.7624 0.8089 40.2038 0.0000 5 9 1 27.3471 1.5252 26.4039 0.0000 7 9 1 45.5267 1.3962 -45.6231 0.0000 10 9 1 41.0907 2.6851 45.8971 0.0000 13 9 1 36.1246 2.3693 32.4470 0.0000 15 9 1 26.2020 4.1819 27.4274 0.0000 17 9 1 35.4393 1.6527 -37.3897 0.0000 20 9 1 34.3267 4.6913 34.4208 0.0000 4 10 1 30.5487 4.0110 17.2515 0.0000 14 10 1 36.3044 2.7280 39.5394 0.0000 0 11 1 29.0708 3.6159 -31.3373 0.0000 1 11 1 28.5907 2.1081 31.8945 0.0000 7 11 1 28.3327 4.1614 29.0995 0.0000 0 0 2 3.9400 0.2003 4.5922 0.0000 1 0 2 42.3220 0.1949 50.8793 0.0000 2 0 2 4.6649 0.1946 -2.3516 0.0000 3 0 2 35.1725 0.1440 -39.3122 0.0000 4 0 2 2.0494 0.5217 3.1243 0.0000 5 0 2 17.1020 0.4373 18.0319 0.0000 6 0 2 17.4633 0.2357 18.5849 0.0000 7 0 2 67.8432 0.2667 73.7463 0.0000 8 0 2 27.2787 0.3463 -27.1860 0.0000 9 0 2 45.3741 0.4130 -45.3216 -0.0001 10 0 2 10.9106 0.8945 -10.2582 0.0000 11 0 2 38.7814 0.4903 41.0202 0.0000 12 0 2 63.0679 0.5930 66.7667 0.0000 13 0 2 27.8391 0.9155 -28.8386 -0.0001 16 0 2 44.4159 1.2668 -42.7758 -0.0001 17 0 2 36.4875 2.2307 34.6525 0.0000 21 0 2 65.9621 2.8418 63.7335 0.0001 22 0 2 40.5540 6.1881 38.3618 0.0000 27 0 2 53.1487 10.1487 55.3551 0.0000 1 1 2 22.7786 0.0987 24.4469 0.0000 2 1 2 16.7934 0.1153 -17.4091 0.0000 3 1 2 34.8420 0.1393 -36.9331 0.0000 4 1 2 14.6453 0.1428 16.1022 0.0000 5 1 2 75.5476 0.1661 -80.3623 0.0000 6 1 2 44.7498 0.1443 -47.0391 0.0000 7 1 2 13.4969 0.2309 -12.4354 0.0000 8 1 2 19.7743 0.2213 19.5724 0.0000 9 1 2 48.0904 0.2398 49.7476 0.0000 10 1 2 57.0855 0.3095 56.8857 0.0000 11 1 2 21.3588 0.5467 22.3584 0.0000 12 1 2 36.2170 0.5602 -36.1513 0.0000 15 1 2 26.6123 1.2424 -25.9091 0.0000 17 1 2 56.6152 0.7722 -26.5056 0.0001 23 1 2 45.3096 4.5038 40.9021 -0.0001 27 1 2 37.7948 8.3445 -52.0786 0.0000 0 2 2 15.9656 0.1682 -17.2628 0.0000 1 2 2 27.3448 0.1464 -28.2396 0.0000 2 2 2 4.2123 0.3382 -3.5591 0.0000 3 2 2 58.9883 0.1868 61.3034 0.0000 4 2 2 9.3410 0.3276 8.5627 0.0000 5 2 2 31.0587 0.2962 -32.5286 0.0000 7 2 2 83.1413 0.1158 -90.6212 0.0000 8 2 2 16.1133 0.4066 17.2169 0.0000 9 2 2 50.9132 0.2656 53.4955 0.0000 10 2 2 16.7796 0.4137 -12.2238 0.0000 11 2 2 27.1063 0.5063 -25.4325 0.0000 12 2 2 56.0453 0.4786 -56.6834 0.0000 13 2 2 26.3830 0.8191 25.4633 0.0000 14 2 2 24.0889 1.1121 22.6194 0.0000 16 2 2 35.5977 1.5589 35.3382 0.0000 17 2 2 37.2492 1.9962 -35.3203 0.0000 21 2 2 60.7161 3.8924 -58.1087 0.0000 1 3 2 80.0317 0.1444 -84.6001 0.0000 2 3 2 37.5441 0.1633 38.6695 0.0000 3 3 2 95.1998 0.2466 92.9126 0.0000 4 3 2 25.5785 0.2286 -26.1674 0.0000 5 3 2 125.7539 0.2279 124.5597 0.0000 6 3 2 23.9472 0.2510 23.7081 0.0000 7 3 2 37.7365 0.3562 -38.8795 0.0000 9 3 2 84.6068 0.4172 -87.0993 0.0000 10 3 2 32.5658 0.3963 -37.8432 0.0000 11 3 2 14.2637 0.6217 19.5944 0.0000 12 3 2 13.7800 1.1956 12.7708 0.0000 13 3 2 35.7862 0.6027 37.8692 0.0000 19 3 2 32.0327 2.5883 31.4916 -0.0001 20 3 2 27.3892 3.2585 -30.3678 0.0000 0 4 2 16.1149 0.3327 16.0221 0.0000 1 4 2 38.3420 0.1657 40.0549 0.0000 3 4 2 44.5917 0.2419 -43.8552 0.0000 4 4 2 9.1672 0.5967 -6.5874 0.0000 5 4 2 15.4365 0.4029 14.9044 0.0000 6 4 2 10.4806 0.5772 8.5682 0.0000 7 4 2 69.2782 0.3088 69.1216 0.0000 8 4 2 21.0117 0.4642 -18.8965 0.0000 9 4 2 42.1706 0.4076 -40.7852 0.0000 11 4 2 33.7837 0.4116 32.2550 0.0000 12 4 2 48.9242 0.6102 52.0673 0.0000 13 4 2 26.7620 0.7600 -29.6786 0.0000 16 4 2 34.6709 1.7292 -31.7942 0.0000 17 4 2 33.2551 1.2112 35.3581 -0.0001 21 4 2 44.0744 2.0803 51.9967 0.0000 1 5 2 20.2357 0.2340 19.4509 0.0000 2 5 2 13.5278 0.4100 -12.8374 0.0000 3 5 2 22.6522 0.3086 -22.3575 0.0000 4 5 2 12.8985 0.6109 12.0844 0.0000 5 5 2 51.7448 0.3488 -50.9358 0.0000 6 5 2 40.0973 0.4143 -39.8319 0.0000 7 5 2 22.5985 0.4890 -20.9967 0.0000 8 5 2 19.9592 0.5219 18.8502 0.0000 9 5 2 32.0768 0.7352 32.7058 0.0000 10 5 2 50.8560 0.4551 50.4054 0.0000 11 5 2 27.9550 0.6755 25.8761 0.0000 12 5 2 35.8455 0.7177 -34.4456 0.0000 14 5 2 19.5272 1.0311 -18.7046 0.0000 15 5 2 20.0185 1.3047 -19.7466 0.0000 17 5 2 27.2088 2.8431 -29.6765 0.0000 1 6 2 25.0788 0.2880 -25.8972 0.0000 3 6 2 49.7673 0.3454 47.7454 0.0000 4 6 2 8.0943 1.6531 -5.5840 0.0000 5 6 2 20.7870 0.6967 -19.9065 0.0000 7 6 2 62.6782 0.5704 -62.5868 0.0000 8 6 2 31.3569 0.6047 29.4172 0.0000 9 6 2 47.8164 0.5028 46.5164 0.0000 11 6 2 28.9750 1.0506 -26.9204 0.0000 12 6 2 56.1021 0.7023 -53.4454 0.0000 13 6 2 28.2222 1.2212 18.4509 0.0000 16 6 2 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