#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/37/2013792.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_2013792_Fobs loop_ _publ_author_name 'Muir, Kenneth W.' 'Morris, David G.' 'Chii, Cindy Ong Woei' _publ_section_title ; 4-Chloro-N-(trimethylammonio)benzamide chloride monohydrate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o125 _journal_page_last o126 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.279 _cell_angle_gamma 90.000 _cell_length_a 7.0302 _cell_length_b 9.9377 _cell_length_c 17.8571 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file gd1295IIasup2.hkl _[local]_cod_data_source_block IIa #BEGIN Tags that were not found in dictionaries: _shelx_title ' km4401 in P 21/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 103.22 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -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 1 0 0 19.0680 0.3293 -17.8510 0.0000 3 0 0 50.5420 0.8742 53.0600 0.0000 4 0 0 43.3329 0.9274 39.3169 0.0000 5 0 0 3.4332 0.3990 -3.4952 0.0000 6 0 0 21.4575 0.4150 21.7925 0.0000 7 0 0 5.9132 0.7143 -6.3275 0.0000 8 0 0 18.4949 0.5555 -16.9110 0.0000 9 0 0 6.2636 1.0936 6.8902 0.0000 1 1 0 0.2819 0.8524 0.1074 0.0000 2 1 0 45.3214 1.1323 -46.7989 0.0000 3 1 0 3.5582 0.2042 2.1434 0.0000 4 1 0 53.5211 0.6112 54.4603 0.0000 5 1 0 1.5195 0.6625 1.7282 0.0000 6 1 0 36.5870 0.5411 -36.8086 0.0000 7 1 0 3.9781 0.6187 3.7543 0.0000 8 1 0 26.8261 0.5649 26.7064 0.0000 0 2 0 18.5929 0.2892 19.4101 0.0000 1 2 0 41.9988 0.4995 41.5965 0.0000 2 2 0 54.1957 0.7161 54.0698 0.0000 3 2 0 45.8403 0.4711 -46.6063 0.0000 4 2 0 36.0955 0.4142 -35.6746 0.0000 5 2 0 44.3552 1.2457 44.9552 0.0000 6 2 0 20.4428 0.4300 19.9568 0.0000 7 2 0 14.7583 0.7039 -14.4532 0.0000 8 2 0 7.5929 0.5368 -7.2552 0.0000 1 3 0 53.6244 0.8676 -53.3950 0.0000 2 3 0 17.9654 1.9477 -11.5784 0.0000 3 3 0 53.5035 0.6551 53.1947 0.0000 4 3 0 4.0748 0.7004 -3.2581 0.0000 5 3 0 13.9965 0.2520 -14.4731 0.0000 6 3 0 20.0597 0.5691 19.9862 0.0000 7 3 0 6.8258 0.8948 6.3891 0.0000 8 3 0 7.1042 0.5827 -7.0946 0.0000 0 4 0 18.4459 0.4920 -17.5176 0.0000 1 4 0 9.0315 0.1896 9.1512 0.0000 2 4 0 17.3606 0.1860 15.9431 0.0000 3 4 0 20.4799 0.4320 -19.7664 0.0000 4 4 0 11.8903 0.4561 12.1035 0.0000 5 4 0 7.0238 0.2708 6.9256 0.0000 6 4 0 18.6166 0.4109 -18.4805 0.0000 7 4 0 17.7801 0.3382 16.9425 0.0000 8 4 0 8.4993 0.9470 8.6771 0.0000 1 5 0 37.9834 0.7679 35.7155 0.0000 2 5 0 10.3791 0.2805 -8.2743 0.0000 3 5 0 21.4506 0.3060 -21.2068 0.0000 4 5 0 3.8624 0.4534 3.0485 0.0000 5 5 0 38.4157 0.6939 38.3314 0.0000 6 5 0 3.8692 0.6491 2.9057 0.0000 7 5 0 24.0668 1.1290 -24.1258 0.0000 8 5 0 17.8213 0.5355 17.3739 0.0000 0 6 0 27.6891 0.4989 26.0289 0.0000 1 6 0 25.8545 0.2742 -25.5269 0.0000 2 6 0 8.0359 0.1535 -8.0506 0.0000 3 6 0 26.8402 0.4060 27.5249 0.0000 4 6 0 25.1422 0.5333 -25.9142 0.0000 5 6 0 1.4329 0.8476 -0.0740 0.0000 6 6 0 34.9027 0.5759 35.3889 0.0000 7 6 0 31.9543 0.6201 -31.5139 0.0000 1 7 0 42.9043 0.5231 -42.1967 0.0000 2 7 0 16.2259 0.3096 -16.4291 0.0000 3 7 0 42.5523 0.7640 43.5070 0.0000 4 7 0 14.7148 0.5625 14.8034 0.0000 5 7 0 19.1150 0.4993 -17.9213 0.0000 6 7 0 3.7475 1.3709 3.1636 0.0000 7 7 0 9.0357 0.4605 9.0539 0.0000 0 8 0 1.8327 1.3919 0.5648 0.0000 1 8 0 17.6612 0.3017 -17.8456 0.0000 2 8 0 13.9983 0.2595 -14.3447 0.0000 3 8 0 27.0933 0.4770 27.1127 0.0000 4 8 0 8.5438 0.3492 8.9639 0.0000 5 8 0 31.1826 0.6590 -29.7331 0.0000 6 8 0 4.4180 0.7079 -4.1320 0.0000 7 8 0 8.7569 1.1212 9.5402 0.0000 1 9 0 22.1916 0.4041 22.5504 0.0000 2 9 0 22.6232 0.3943 -21.7260 0.0000 3 9 0 6.9026 0.4258 -7.4263 0.0000 4 9 0 22.3380 0.6491 21.8891 0.0000 5 9 0 7.7603 0.6179 7.7785 0.0000 6 9 0 7.8824 0.6831 -9.0559 0.0000 0 10 0 48.5478 1.5850 -46.7473 0.0000 1 10 0 7.9956 0.4783 7.1112 0.0000 2 10 0 16.6876 0.4202 16.2858 0.0000 3 10 0 24.4378 0.6727 -24.5176 0.0000 4 10 0 8.1558 0.6719 8.9760 0.0000 5 10 0 9.2826 0.7010 9.0660 0.0000 1 11 0 24.6584 0.5486 -24.9203 0.0000 2 11 0 10.8143 0.4909 11.0560 0.0000 3 11 0 9.7233 0.5871 9.8576 0.0000 4 11 0 14.8811 0.6444 -15.3900 0.0000 0 12 0 29.6377 1.4137 29.0799 0.0000 1 12 0 8.3112 1.4423 -7.7074 0.0000 2 12 0 31.2102 0.9547 -30.5751 0.0000 3 12 0 11.9210 0.7183 10.9028 0.0000 -9 1 1 0.0000 2.0587 0.9893 0.0000 -8 1 1 3.1727 0.8243 1.9304 0.0000 -7 1 1 2.2945 0.9279 -2.2185 0.0000 -6 1 1 46.1307 0.6648 -45.9411 0.0000 -5 1 1 4.5043 0.5449 4.1254 0.0000 -4 1 1 58.1219 1.1530 58.9207 0.0000 -3 1 1 9.5495 0.2809 -9.5634 0.0000 -2 1 1 14.3850 0.6547 -10.7456 0.0000 -1 1 1 3.9358 0.1114 -5.8412 0.0000 0 1 1 4.9382 0.0694 -4.1551 0.0000 1 1 1 28.7344 0.3918 31.1707 0.0000 2 1 1 53.9539 1.5245 53.8762 0.0000 3 1 1 5.7681 0.1520 -5.7360 0.0000 4 1 1 11.7083 0.6923 -10.9076 0.0000 5 1 1 39.2039 0.6945 39.2863 0.0000 6 1 1 2.2423 1.4001 1.9367 0.0000 7 1 1 16.0755 0.3387 -16.0121 0.0000 8 1 1 11.9546 0.4355 12.6961 0.0000 -8 2 1 27.1891 0.5655 -26.8750 0.0000 -7 2 1 12.2545 0.2843 -12.7498 0.0000 -6 2 1 28.7509 0.4206 29.1779 0.0000 -5 2 1 2.5752 0.4273 1.9576 0.0000 -4 2 1 24.3825 0.2743 -24.3221 0.0000 -3 2 1 33.3635 0.3633 -31.3173 0.0000 -2 2 1 17.9889 0.3036 -18.8148 0.0000 -1 2 1 17.2119 0.2062 18.0042 0.0000 0 2 1 45.8298 1.0051 44.1515 0.0000 1 2 1 33.6448 0.3491 -32.3813 0.0000 2 2 1 77.8648 0.9025 -78.5770 0.0000 3 2 1 41.5804 0.8058 41.3311 0.0000 4 2 1 29.6708 0.7407 28.8028 0.0000 5 2 1 24.3276 0.6453 -23.6040 0.0000 6 2 1 8.5829 0.3526 8.2493 0.0000 7 2 1 1.1812 1.6809 0.6191 0.0000 8 2 1 7.7575 0.5960 -7.8361 0.0000 -8 3 1 8.1376 0.6453 8.5940 0.0000 -7 3 1 26.8051 0.4367 -26.9748 0.0000 -6 3 1 4.8303 0.4254 4.6805 0.0000 -5 3 1 25.5030 0.5842 25.5544 0.0000 -4 3 1 44.5459 0.5742 -46.1185 0.0000 -3 3 1 16.3693 0.2243 15.3847 0.0000 -2 3 1 79.2895 1.6493 78.2589 0.0000 -1 3 1 89.5920 1.4457 -88.5986 0.0000 0 3 1 3.0447 0.2250 -2.7911 0.0000 1 3 1 80.6465 1.2428 78.4622 0.0000 2 3 1 33.4847 0.3972 -32.3810 0.0000 3 3 1 10.6607 0.1664 10.3508 0.0000 4 3 1 31.8220 0.5561 31.2390 0.0000 5 3 1 28.5408 0.4269 -28.5077 0.0000 6 3 1 4.3098 0.3709 -3.5569 0.0000 7 3 1 26.5956 0.4521 26.3227 0.0000 8 3 1 7.5565 0.5222 -7.6483 0.0000 -8 4 1 4.7116 0.9571 3.5565 0.0000 -7 4 1 10.5518 0.3509 -10.6159 0.0000 -6 4 1 16.2467 0.3087 -15.9220 0.0000 -5 4 1 20.0701 0.3306 20.0517 0.0000 -4 4 1 5.4320 0.2722 5.9761 0.0000 -3 4 1 61.2180 1.1581 -60.5574 0.0000 -2 4 1 3.3288 0.6688 -1.0936 0.0000 -1 4 1 34.4826 0.3177 33.1036 0.0000 0 4 1 36.3085 0.3211 -35.6758 0.0000 1 4 1 23.9393 0.3291 -22.1400 0.0000 2 4 1 12.0368 0.1802 12.4763 0.0000 3 4 1 12.8451 0.1730 11.9659 0.0000 4 4 1 4.3234 0.2148 -5.3202 0.0000 5 4 1 6.1058 0.1989 -6.1433 0.0000 6 4 1 8.2277 0.3319 8.8144 0.0000 7 4 1 6.4259 0.8084 6.6309 0.0000 8 4 1 0.1414 1.5082 0.6711 0.0000 -8 5 1 2.3759 1.4486 1.6234 0.0000 -7 5 1 9.9532 1.4624 9.0392 0.0000 -6 5 1 15.1481 0.3154 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24.2852 0.5342 23.9968 0.0000 6 6 1 13.2700 0.5033 -13.5307 0.0000 7 6 1 12.6025 0.4286 -12.0779 0.0000 -7 7 1 9.0363 0.4285 8.6129 0.0000 -6 7 1 7.3055 1.0470 6.8179 0.0000 -5 7 1 8.8496 0.4144 8.1408 0.0000 -4 7 1 15.0318 0.3709 14.9178 0.0000 -3 7 1 30.0104 0.8902 -29.2796 0.0000 -2 7 1 9.8603 0.2336 -9.7664 0.0000 -1 7 1 27.6575 0.3694 27.7118 0.0000 0 7 1 26.4544 0.2953 -26.8386 0.0000 1 7 1 3.9119 0.5983 3.2475 0.0000 2 7 1 46.0042 0.6346 46.2384 0.0000 3 7 1 42.4565 0.7892 -42.0783 0.0000 4 7 1 44.4213 1.2272 -44.5028 0.0000 5 7 1 30.3877 0.7165 30.6534 0.0000 6 7 1 12.4872 0.4068 13.3067 0.0000 7 7 1 12.2774 0.4504 -12.4535 0.0000 -7 8 1 1.2935 1.7533 -2.3574 0.0000 -6 8 1 11.5089 0.4138 11.9689 0.0000 -5 8 1 6.7313 0.8735 -6.5993 0.0000 -4 8 1 2.9673 0.8272 -2.5258 0.0000 -3 8 1 6.7121 0.2858 -7.0701 0.0000 -2 8 1 19.9689 0.4258 -20.2250 0.0000 -1 8 1 1.5591 0.9485 1.5953 0.0000 0 8 1 25.3841 0.3303 25.1168 0.0000 1 8 1 5.3772 0.5732 -4.6577 0.0000 2 8 1 25.5310 0.4170 -25.5554 0.0000 3 8 1 4.9467 0.4767 4.5243 0.0000 4 8 1 6.4925 0.5099 -7.0084 0.0000 5 8 1 0.0000 1.4763 0.9418 0.0000 6 8 1 30.4419 0.7409 29.6280 0.0000 7 8 1 14.5434 1.5818 -14.9426 0.0000 -6 9 1 3.9605 0.9657 3.2728 0.0000 -5 9 1 13.7262 0.5822 13.2784 0.0000 -4 9 1 5.8366 0.7042 -6.0135 0.0000 -3 9 1 3.8083 0.6626 -4.8752 0.0000 -2 9 1 3.5061 1.0583 -2.7903 0.0000 -1 9 1 14.8668 0.2986 -14.6155 0.0000 0 9 1 17.0096 0.3992 16.6700 0.0000 1 9 1 17.1960 0.4183 17.7514 0.0000 2 9 1 46.9829 0.7275 -46.1043 0.0000 3 9 1 8.8304 0.3237 -9.5920 0.0000 4 9 1 35.7315 0.7700 35.0710 0.0000 5 9 1 30.5406 0.9196 -29.7161 0.0000 6 9 1 17.2449 0.5776 -17.3297 0.0000 -5 10 1 8.6246 0.6619 -8.3911 0.0000 -4 10 1 8.2241 0.5969 -8.3686 0.0000 -3 10 1 13.6085 0.4795 12.8115 0.0000 -2 10 1 0.0000 1.3932 0.2162 0.0000 -1 10 1 21.3440 0.4824 -20.7770 0.0000 0 10 1 11.1063 0.5140 11.6793 0.0000 1 10 1 25.4478 0.4552 24.5847 0.0000 2 10 1 18.5152 0.3902 -19.2858 0.0000 3 10 1 19.7337 0.6306 -19.1589 0.0000 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3 0 2 23.8662 0.4018 -24.3839 0.0000 4 0 2 14.8498 0.2691 14.9113 0.0000 5 0 2 3.6115 0.4426 3.3520 0.0000 6 0 2 11.3272 0.3326 -12.0389 0.0000 7 0 2 26.9543 0.5930 25.9398 0.0000 8 0 2 23.7060 0.7465 23.8360 0.0000 -9 1 2 7.4752 0.8844 -7.6376 0.0000 -8 1 2 23.9745 0.6143 -23.5660 0.0000 -7 1 2 18.7114 0.8359 17.7662 0.0000 -6 1 2 4.3488 0.4601 3.2669 0.0000 -5 1 2 15.4950 0.2475 -16.7022 0.0000 -4 1 2 28.3458 0.3358 28.6847 0.0000 -3 1 2 18.4891 0.2250 -17.6884 0.0000 -2 1 2 69.4379 2.1768 -70.6066 0.0000 -1 1 2 21.0313 0.2663 18.9087 0.0000 0 1 2 54.0280 0.7274 55.3325 0.0000 1 1 2 6.6233 0.2327 -4.4669 0.0000 2 1 2 55.0864 0.8331 -56.6402 0.0000 3 1 2 21.0617 0.2466 -21.4652 0.0000 4 1 2 31.6682 0.6056 31.9352 0.0000 5 1 2 17.0690 0.6053 17.4569 0.0000 6 1 2 30.4653 0.4702 -30.8717 0.0000 7 1 2 12.5771 0.3494 -12.0897 0.0000 8 1 2 32.2045 0.6403 32.3519 0.0000 -8 2 2 33.6546 0.6882 -33.0948 0.0000 -7 2 2 8.7494 0.3523 -9.3196 0.0000 -6 2 2 27.2652 0.5318 26.8946 0.0000 -5 2 2 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