#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103957.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_2103957_Fobs loop_ _publ_author_name 'Palacios, El\'ias' 'Burriel, Ram\'on' 'Ferloni, Paolo' _publ_section_title ; The phases of [(CH~3~)~4~N](ClO~4~) at low temperature ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 625 _journal_page_last 633 _journal_volume 59 _journal_year 2003 _space_group_IT_number 18 _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.7140 _cell_length_b 11.7840 _cell_length_c 5.8265 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.7088 _[local]_cod_data_source_file bs0018Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bb in P 21 21 2' _shelx_refln_list_code 3 _shelx_F_calc_maximum 141.29 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, -z' '-x+1/2, 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 54.6153 0.4063 -46.9750 0.0000 4 0 0 65.7864 0.5755 58.3337 0.0000 6 0 0 87.3290 0.6981 -77.3431 0.0000 8 0 0 43.3801 0.1961 39.8216 0.0000 10 0 0 24.5099 0.8894 -19.0819 0.0000 12 0 0 35.2194 1.0770 32.6260 0.0000 14 0 0 3.4082 0.5981 2.5294 0.0000 16 0 0 19.3551 0.4431 20.3114 0.0000 1 1 0 2.6847 0.1410 -0.4733 0.0000 2 1 0 13.7255 0.8768 -12.9976 0.0000 3 1 0 3.8841 0.4480 -2.3109 0.0000 4 1 0 17.6643 0.4773 -16.3162 0.0000 5 1 0 0.9799 0.7303 1.1731 0.0000 6 1 0 13.4180 0.2431 12.2494 0.0000 7 1 0 1.4318 0.6285 -2.2655 0.0000 8 1 0 9.3441 0.2813 8.5031 0.0000 9 1 0 0.4851 0.8840 3.1314 0.0000 10 1 0 20.2071 0.5048 -19.0938 0.0000 11 1 0 0.0000 1.0929 -1.8984 0.0000 12 1 0 14.2528 0.3402 15.1098 0.0000 13 1 0 0.0000 1.0122 -0.1079 0.0000 14 1 0 8.0650 0.2325 -7.2968 0.0000 15 1 0 0.8294 1.0320 -1.8866 0.0000 16 1 0 14.0554 0.1980 12.7098 0.0000 0 2 0 40.4314 0.3972 -46.8946 0.0000 1 2 0 7.0887 1.3085 7.9412 0.0000 2 2 0 127.8604 0.4721 141.2900 0.0000 3 2 0 14.7397 0.8170 -14.6458 0.0000 4 2 0 43.8270 0.6216 -43.9692 0.0000 5 2 0 12.7169 0.7420 11.2898 0.0000 6 2 0 38.0352 0.7519 35.1390 0.0000 7 2 0 13.2415 0.6543 -11.0853 0.0000 8 2 0 45.6959 0.8601 -43.4510 0.0000 9 2 0 0.4438 1.1116 0.3073 0.0000 10 2 0 37.3035 1.0372 33.2828 0.0000 11 2 0 0.1632 1.1746 -0.3148 0.0000 12 2 0 3.5015 0.6113 -1.9159 0.0000 13 2 0 6.5140 0.3420 5.9777 0.0000 14 2 0 26.7992 0.6949 26.4699 0.0000 15 2 0 0.5987 1.2995 1.8221 0.0000 16 2 0 6.7548 0.3794 -5.1961 0.0000 1 3 0 0.7665 0.7761 -0.8293 0.0000 2 3 0 29.3992 0.5270 28.3032 0.0000 3 3 0 0.7728 0.8244 -1.1648 0.0000 4 3 0 15.1229 0.4506 -14.6598 0.0000 5 3 0 0.4452 0.9189 -0.4811 0.0000 6 3 0 0.0000 0.9680 -0.1900 0.0000 7 3 0 2.0376 0.7003 1.9690 0.0000 8 3 0 28.6639 0.7300 -23.2884 0.0000 9 3 0 1.3772 1.1069 -3.0658 0.0000 10 3 0 22.1716 0.6449 21.9369 0.0000 11 3 0 0.0000 1.1658 3.8704 0.0000 12 3 0 9.6025 0.2563 -9.3655 0.0000 13 3 0 0.0000 1.2006 -1.6128 0.0000 14 3 0 15.5765 0.6086 15.9629 0.0000 15 3 0 0.0000 1.3034 -2.1703 0.0000 16 3 0 8.9788 0.5546 -9.1282 0.0000 0 4 0 45.2571 0.5824 55.2361 0.0000 1 4 0 5.3761 0.9588 6.2344 0.0000 2 4 0 33.7330 0.6462 -39.6242 0.0000 3 4 0 7.5457 0.3358 9.2769 0.0000 4 4 0 28.5394 0.7546 33.7466 0.0000 5 4 0 14.8761 0.5129 -16.1212 0.0000 6 4 0 17.7588 0.5289 -22.1296 0.0000 7 4 0 3.0788 0.5061 2.5083 0.0000 8 4 0 50.8303 0.8757 52.4724 0.0000 9 4 0 4.1569 0.6480 -4.0203 0.0000 10 4 0 15.0207 0.4042 -14.3346 0.0000 11 4 0 1.6136 1.1833 3.2714 0.0000 12 4 0 19.8990 0.6227 19.7020 0.0000 13 4 0 0.0000 1.2386 -0.0405 0.0000 14 4 0 11.8200 0.2981 -12.1230 0.0000 15 4 0 7.4153 0.3672 6.8473 0.0000 16 4 0 12.4099 0.2640 12.6773 0.0000 1 5 0 0.6466 0.6429 -1.3786 0.0000 2 5 0 23.8044 0.6631 -23.1351 0.0000 3 5 0 0.8264 0.8729 2.6308 0.0000 4 5 0 21.0155 0.6915 22.6415 0.0000 5 5 0 0.0000 0.9626 -2.2188 0.0000 6 5 0 17.5130 0.4806 -15.4136 0.0000 7 5 0 0.0000 1.0642 3.1415 0.0000 8 5 0 15.7180 0.5253 14.7244 0.0000 9 5 0 0.0000 1.1569 0.6866 0.0000 10 5 0 21.6188 0.6480 -20.6964 0.0000 11 5 0 1.1122 1.2006 -2.4681 -0.0001 12 5 0 12.2982 0.3670 13.4749 0.0000 13 5 0 0.0000 1.2633 -0.3744 0.0000 14 5 0 4.4644 0.5545 -4.5349 0.0000 15 5 0 0.0000 1.5588 2.1415 0.0000 0 6 0 55.2572 0.7452 -65.2925 0.0000 1 6 0 0.7258 0.8182 -0.8201 0.0000 2 6 0 25.7740 0.8175 29.2016 0.0000 3 6 0 0.0000 0.8962 -2.3491 0.0000 4 6 0 10.3187 0.4995 -12.7777 0.0000 5 6 0 11.6635 0.5169 12.0099 0.0000 6 6 0 56.7576 0.9115 62.8292 0.0000 7 6 0 7.4588 0.2577 -8.1599 0.0000 8 6 0 12.7980 0.3573 -14.4150 0.0000 9 6 0 0.8199 1.2551 -0.7015 0.0000 10 6 0 29.4987 0.8791 29.5046 0.0000 11 6 0 3.6721 0.5789 -4.7040 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10 8 0 11.0003 0.4395 -10.3720 0.0000 11 8 0 3.6609 0.6324 3.5592 0.0000 12 8 0 6.3442 0.5853 5.2798 0.0000 13 8 0 8.1488 0.5593 -8.5864 0.0000 14 8 0 10.6326 0.3670 -10.3262 0.0000 1 9 0 0.0000 1.0223 1.6689 0.0000 2 9 0 5.4310 0.3539 -5.1880 0.0000 3 9 0 1.5055 1.0156 -3.1428 0.0000 4 9 0 6.8750 0.2648 5.9159 0.0000 5 9 0 2.5873 0.6697 1.6985 0.0000 6 9 0 2.2110 0.8496 3.2905 0.0000 7 9 0 0.0000 1.1920 -0.1910 0.0000 8 9 0 6.2882 0.3450 6.1029 0.0000 9 9 0 0.0000 1.2219 -0.8115 0.0000 10 9 0 7.8814 0.3455 -9.2050 0.0000 11 9 0 0.0000 1.2995 -2.8008 0.0000 12 9 0 3.0058 0.8575 2.8654 0.0000 13 9 0 2.8276 0.9424 0.3320 0.0000 0 10 0 25.0549 0.9659 -20.7656 0.0000 1 10 0 4.2526 0.5068 6.1155 0.0000 2 10 0 29.2553 1.1602 24.8202 0.0000 3 10 0 6.7309 0.7464 -8.0361 0.0000 4 10 0 11.9361 0.3709 -11.8827 0.0000 5 10 0 9.6648 0.6524 9.4593 0.0000 6 10 0 22.4020 0.8671 22.6594 0.0000 7 10 0 3.4826 0.6272 -2.6229 0.0000 8 10 0 9.6903 0.3636 -10.9355 0.0000 9 10 0 4.4908 0.5577 3.8702 0.0000 10 10 0 7.3599 0.4630 7.9147 0.0000 11 10 0 5.8037 0.4918 -5.3378 0.0000 12 10 0 4.9576 0.5522 -4.1724 0.0000 13 10 0 3.9997 0.7500 4.2468 0.0000 1 11 0 0.0000 0.8699 -0.6646 0.0000 2 11 0 2.7264 0.6195 2.2782 0.0000 3 11 0 1.7832 0.9636 2.8004 0.0000 4 11 0 2.1944 0.8626 -2.2826 0.0000 5 11 0 0.0000 1.1702 -1.1374 0.0000 6 11 0 2.8215 0.7328 2.5141 0.0000 7 11 0 0.0000 1.0257 -1.2566 0.0000 8 11 0 3.0181 0.7526 -3.3339 0.0000 9 11 0 0.0000 1.2995 -0.8842 0.0000 10 11 0 6.1252 0.4469 8.3111 0.0000 11 11 0 2.1041 1.2733 0.7664 0.0000 12 11 0 6.0211 0.5393 -6.5786 0.0000 0 12 0 25.2666 1.1030 20.9605 0.0000 1 12 0 3.4109 0.3742 -5.1981 0.0000 2 12 0 8.6665 0.2369 -6.6890 0.0000 3 12 0 2.6851 0.7267 3.5702 0.0000 4 12 0 12.8263 0.7515 12.0678 0.0000 5 12 0 5.7779 0.4083 -6.3857 0.0000 6 12 0 11.6925 0.5953 -11.5358 0.0000 7 12 0 4.3387 0.5571 4.6034 0.0000 8 12 0 5.8243 0.4400 6.3032 0.0000 9 12 0 0.7625 1.3500 -0.8799 0.0000 10 12 0 3.8853 0.7196 -4.4561 0.0000 11 12 0 5.6070 0.5428 4.9828 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