#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104213.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_2104213_Fobs loop_ _publ_author_name 'Damay, F.' 'Rodr\'iguez-Carvajal, J.' 'Andr\'e, D.' 'Dunstetter, F.' 'Szwarc, H.' _publ_section_title ; Orientational ordering in the low-temperature stable phases of deuterated thiophene ; _journal_coeditor_code KD5024 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 589 _journal_page_last 595 _journal_volume 64 _journal_year 2008 _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2c 2ab' _symmetry_space_group_name_H-M 'P b n m' _[local]_cod_data_source_file kd5024155Ksup7.hkl _[local]_cod_data_source_block 155K loop_ _refln_index_h _refln_index_k _refln_index_l _refln_mult _pd_refln_phase_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing 0 0 2 2 1 o 103.4843 102.5964 180.00 5.13438 1 0 1 4 1 o 10.9153 11.2343 180.00 4.86382 1 1 0 4 1 o 47.8208 47.8584 0.00 4.47169 1 1 1 8 1 o 44.0090 43.9208 180.00 4.09983 0 2 0 2 1 o 26.5580 26.2011 180.00 3.81000 0 2 1 4 1 o 128.1043 128.2408 180.00 3.57206 1 1 2 8 1 o 4.2528 4.4709 180.00 3.37208 1 2 0 4 1 o 100.1787 100.2985 180.00 3.13609 0 2 2 4 1 o 1.1624 1.3336 0.00 3.05963 1 2 1 8 1 o 258.0205 259.5974 180.00 2.99934 1 0 3 4 1 o 41.9376 39.5074 180.00 2.90941 2 0 0 2 1 o 62.1343 62.6979 180.00 2.76130 1 1 3 8 1 o 17.5848 16.2311 180.00 2.71803 1 2 2 8 1 o 45.6808 45.4592 0.00 2.67634 2 1 0 4 1 o 9.3434 10.0332 0.00 2.59610 0 0 4 2 1 o 32.8497 33.0399 180.00 2.56719 0 2 3 4 1 o 38.4065 39.0479 180.00 2.54626 2 0 2 4 1 o 71.0364 68.3724 0.00 2.43191 2 1 2 8 1 o 20.3782 20.4579 0.00 2.31678 1 2 3 8 1 o 0.2316 0.2330 180.00 2.31232 1 3 0 4 1 o 160.2231 162.1868 180.00 2.30763 1 3 1 8 1 o 0.0061 0.0059 0.00 2.25148 2 2 0 4 1 o 61.8298 61.6084 180.00 2.23584 1 1 4 8 1 o 0.3774 0.4342 0.00 2.22638 2 2 1 8 1 o 0.8711 0.6906 0.00 2.18466 0 2 4 4 1 o 61.9875 62.5388 180.00 2.12899 1 3 2 8 1 o 0.0987 0.0777 0.00 2.10481 2 1 3 8 1 o 13.7987 13.3735 0.00 2.06847 2 2 2 8 1 o 14.4115 15.3138 180.00 2.04991 1 2 4 8 1 o 2.8049 2.3946 0.00 1.98649 1 0 5 4 1 o 72.7883 75.0940 0.00 1.92496 1 3 3 8 1 o 7.3653 7.0731 0.00 1.91341 0 4 0 2 1 o 11.7507 12.2598 0.00 1.90500 2 0 4 4 1 o 0.0033 0.0028 180.00 1.88016 0 4 1 4 1 o 41.6555 38.3587 180.00 1.87304 2 2 3 8 1 o 2.1298 2.0156 180.00 1.87189 2 3 0 4 1 o 88.5137 88.7228 180.00 1.86940 1 1 5 8 1 o 3.2058 3.4910 0.00 1.86633 2 3 1 8 1 o 8.4283 9.3427 180.00 1.83917 2 1 4 8 1 o 0.0373 0.0351 180.00 1.82541 3 0 1 4 1 o 26.0643 24.6714 0.00 1.81198 0 2 5 4 1 o 39.8578 38.8876 0.00 1.80783 1 4 0 4 1 o 89.4370 89.7710 180.00 1.80087 3 1 0 4 1 o 2.0419 2.5023 180.00 1.78939 0 4 2 4 1 o 0.0084 0.0098 0.00 1.78603 1 4 1 8 1 o 21.3247 21.1751 0.00 1.77380 3 1 1 8 1 o 2.5702 2.0882 0.00 1.76283 2 3 2 8 1 o 23.7068 23.2223 0.00 1.75659 1 2 5 8 1 o 1.7706 1.7446 0.00 1.71812 1 3 4 8 1 o 10.0225 9.8947 0.00 1.71619 0 0 6 2 1 o 29.4242 29.7878 0.00 1.71146 1 4 2 8 1 o 0.1704 0.1479 180.00 1.69937 3 1 2 8 1 o 27.5173 27.6078 0.00 1.68972 2 2 4 8 1 o 50.9988 53.1760 0.00 1.68604 0 4 3 4 1 o 21.8853 20.9376 0.00 1.66457 3 2 0 4 1 o 13.9710 13.4191 0.00 1.65753 2 3 3 8 1 o 0.8846 1.1192 0.00 1.64066 3 2 1 8 1 o 0.2104 0.1543 180.00 1.63635 3 0 3 4 1 o 36.2081 32.3583 0.00 1.62127 2 1 5 8 1 o 0.0000 0.0000 180.00 1.61069 1 1 6 8 1 o 4.3681 4.8908 0.00 1.59839 1 4 3 8 1 o 31.0804 31.9569 180.00 1.59375 3 1 3 8 1 o 23.4105 23.9463 180.00 1.58578 3 2 2 8 1 o 3.5205 3.2514 0.00 1.57737 2 4 0 4 1 o 11.0072 11.4248 180.00 1.56805 0 2 6 4 1 o 1.4271 1.4547 0.00 1.56118 2 4 1 8 1 o 52.2277 52.1508 0.00 1.55008 1 3 5 8 1 o 1.6449 1.5229 0.00 1.53416 0 4 4 4 1 o 0.9514 0.6883 0.00 1.52981 2 2 5 8 1 o 0.0194 0.0180 0.00 1.51251 2 3 4 8 1 o 6.0161 5.9004 180.00 1.51119 1 2 6 8 1 o 5.4129 5.1190 180.00 1.50231 2 4 2 8 1 o 0.0858 0.0712 0.00 1.49967 3 2 3 8 1 o 0.0767 0.0857 180.00 1.49182 3 3 0 4 1 o 17.3892 17.9182 0.00 1.49056 3 3 1 8 1 o 2.7120 2.7472 0.00 1.47510 1 4 4 8 1 o 18.1099 18.0882 0.00 1.47429 1 5 0 4 1 o 14.0590 14.1297 0.00 1.46909 3 1 4 8 1 o 18.7900 18.2664 180.00 1.46798 2 0 6 4 1 o 1.3451 1.3293 0.00 1.45470 1 5 1 8 1 o 0.5783 0.5795 180.00 1.45428 3 3 2 8 1 o 18.5018 18.5676 180.00 1.43146 2 1 6 8 1 o 1.1174 1.1214 180.00 1.42890 2 4 3 8 1 o 12.7603 12.3247 0.00 1.42558 1 0 7 4 1 o 2.2412 2.1854 180.00 1.41780 1 5 2 8 1 o 4.7805 5.0084 0.00 1.41241 0 4 5 4 1 o 0.2850 0.3812 0.00 1.39667 1 1 7 8 1 o 1.1233 0.9221 180.00 1.39388 3 2 4 8 1 o 2.5673 2.2048 180.00 1.39250 2 3 5 8 1 o 3.5118 4.1303 180.00 1.38246 4 0 0 2 1 o 15.7512 15.5254 180.00 1.38065 1 3 6 8 1 o 5.6091 5.3921 180.00 1.37466 3 0 5 4 1 o 3.0460 3.1278 180.00 1.37080 0 2 7 4 1 o 6.2395 6.2459 180.00 1.36900 3 3 3 8 1 o 0.4236 0.3739 180.00 1.36661 2 2 6 8 1 o 3.9364 4.0128 180.00 1.35901 4 1 0 4 1 o 26.3654 26.9344 0.00 1.35853 1 4 5 8 1 o 2.7959 2.8433 0.00 1.35404 1 5 3 8 1 o 17.7173 17.1359 0.00 1.35000 3 1 5 8 1 o 4.1676 3.9263 0.00 1.34914 4 1 1 8 1 o 1.2213 1.0183 0.00 1.34680 2 4 4 8 1 o 0.8629 0.6140 0.00 1.33817 2 5 0 4 1 o 15.6755 16.1888 0.00 1.33427 4 0 2 4 1 o 24.3627 25.4700 0.00 1.33329 1 2 7 8 1 o 0.1072 0.1412 0.00 1.32878 3 4 0 4 1 o 12.3949 12.7480 180.00 1.32378 2 5 1 8 1 o 101.6432 101.8074 0.00 1.32315 4 1 2 8 1 o 1.2520 0.9550 0.00 1.31334 3 4 1 8 1 o 0.9015 0.6931 0.00 1.31292 4 2 0 4 1 o 2.2447 2.1944 0.00 1.29805 2 5 2 8 1 o 4.0004 4.2726 180.00 1.29138 3 2 5 8 1 o 0.4466 0.5200 0.00 1.28985 3 3 4 8 1 o 0.2360 0.3285 0.00 1.28904 4 2 1 8 1 o 0.2834 0.2834 0.00 1.28780 0 0 8 2 1 o 2.8383 5.0056 0.00 1.28360 3 4 2 8 1 o 0.9836 1.1094 180.00 1.28186 2 1 7 8 1 o 10.7825 9.5235 180.00 1.27717 1 5 4 8 1 o 0.2215 0.2002 180.00 1.27507 0 4 6 4 1 o 10.2906 11.1777 180.00 1.27313 0 6 0 2 1 o 0.5239 1.5139 180.00 1.27000 4 1 3 8 1 o 3.0800 3.2042 180.00 1.26271 2 3 6 8 1 o 9.5959 9.5571 180.00 1.26234 0 6 1 4 1 o 6.4438 5.7386 180.00 1.26040 4 2 2 8 1 o 0.0078 0.0059 0.00 1.25846 2 4 5 8 1 o 12.8147 9.2123 180.00 1.24631