#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2008208.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_2008208_Fobs loop_ _publ_author_name 'Foces-Foces, C.' 'Llamas-Saiz, A. L.' 'Lorente, P.' 'Golubev, N. S.' 'Limbach, H.-H.' _publ_section_title ; Three 2,4,6-trimethylpyridine--benzoic acid complexes at 150K ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 377 _journal_page_last 381 _journal_volume 55 _journal_year 1999 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_data_source_file bm1262Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_observed_status _refln_scale_group_code 1 0 0 8.767 9.185 .064 o 1 2 0 0 67.658 68.084 .086 o 1 3 0 0 11.619 12.114 .124 o 1 4 0 0 3.741 4.148 .295 o 1 5 0 0 6.119 6.371 .306 o 1 6 0 0 12.119 11.502 .214 o 1 7 0 0 4.581 3.624 .311 o 1 8 0 0 11.564 11.683 .197 o 1 1 1 0 .411 .534 .267 < 1 2 1 0 146.060 148.407 .087 o 1 3 1 0 1.263 1.431 .538 < 1 4 1 0 10.071 10.074 .172 o 1 5 1 0 .597 1.970 .424 < 1 6 1 0 12.414 12.323 .215 o 1 7 1 0 11.374 11.308 .223 o 1 8 1 0 .752 .520 .506 < 1 0 2 0 57.399 60.806 .058 o 1 1 2 0 8.663 8.930 .081 o 1 2 2 0 3.692 3.422 .200 o 1 3 2 0 8.224 9.007 .152 o 1 4 2 0 10.631 10.776 .164 o 1 5 2 0 6.344 6.544 .243 o 1 6 2 0 7.367 7.032 .254 o 1 7 2 0 6.372 6.385 .272 o 1 8 2 0 4.997 4.577 .261 o 1 1 3 0 3.320 2.155 .195 o 1 2 3 0 2.552 2.420 .249 o 1 3 3 0 4.797 3.600 .186 o 1 4 3 0 10.576 10.568 .168 o 1 5 3 0 8.520 8.576 .219 o 1 6 3 0 6.508 5.310 .271 o 1 7 3 0 1.522 .746 .737 < 1 8 3 0 11.612 11.231 .189 o 1 0 4 0 70.505 75.041 .085 o 1 1 4 0 4.157 4.608 .202 o 1 2 4 0 .635 .279 .427 < 1 3 4 0 14.002 13.451 .137 o 1 4 4 0 8.590 8.800 .186 o 1 5 4 0 2.140 1.040 .671 o 1 6 4 0 10.023 9.879 .234 o 1 7 4 0 1.598 3.079 .774 < 1 8 4 0 3.976 3.021 .277 o 1 1 5 0 6.352 8.039 .147 o 1 2 5 0 8.286 6.794 .146 o 1 3 5 0 2.508 1.949 .348 o 1 4 5 0 1.233 1.338 .661 < 1 5 5 0 4.431 4.251 .319 o 1 6 5 0 3.571 3.095 .412 o 1 7 5 0 2.988 2.284 .415 o 1 8 5 0 1.021 .861 .566 < 1 0 6 0 122.958 119.591 .108 o 1 1 6 0 9.900 9.847 .136 o 1 2 6 0 32.111 32.158 .132 o 1 3 6 0 1.128 .894 .605 < 1 4 6 0 1.914 1.377 .712 o 1 5 6 0 1.883 1.616 .802 < 1 6 6 0 5.855 6.221 .292 o 1 7 6 0 13.720 13.498 .207 o 1 8 6 0 7.934 7.729 .188 o 1 1 7 0 .459 4.708 .352 < 1 2 7 0 44.135 43.727 .138 o 1 3 7 0 4.095 4.350 .290 o 1 4 7 0 2.224 2.573 .697 o 1 5 7 0 7.090 7.186 .264 o 1 6 7 0 9.211 9.479 .246 o 1 7 7 0 2.372 2.924 .625 o 1 0 8 0 43.564 42.396 .134 o 1 1 8 0 2.995 2.405 .301 o 1 2 8 0 1.941 2.312 .608 o 1 3 8 0 3.522 4.239 .365 o 1 4 8 0 4.169 3.478 .350 o 1 5 8 0 3.293 4.102 .432 o 1 6 8 0 5.999 5.408 .283 o 1 7 8 0 3.221 2.487 .347 o 1 1 9 0 5.638 6.147 .237 o 1 2 9 0 15.896 14.585 .179 o 1 3 9 0 2.494 1.820 .657 o 1 4 9 0 4.903 4.678 .325 o 1 5 9 0 5.784 6.069 .303 o 1 6 9 0 13.820 13.645 .207 o 1 7 9 0 3.001 2.714 .332 o 1 0 10 0 6.522 6.623 .222 o 1 1 10 0 7.699 7.807 .230 o 1 2 10 0 2.561 3.664 .675 o 1 3 10 0 10.042 9.503 .226 o 1 4 10 0 3.384 3.037 .436 o 1 5 10 0 7.896 7.262 .251 o 1 6 10 0 11.413 12.178 .203 o 1 7 10 0 15.547 15.872 .158 o 1 1 11 0 5.727 5.500 .279 o 1 2 11 0 1.778 2.047 .757 < 1 3 11 0 1.249 .493 .692 < 1 4 11 0 8.565 8.491 .248 o 1 5 11 0 14.116 13.859 .208 o 1 6 11 0 .952 1.724 .571 < 1 0 12 0 16.283 15.249 .205 o 1 1 12 0 4.562 5.077 .342 o 1 2 12 0 3.210 3.356 .409 o 1 3 12 0 4.176 3.708 .383 o 1 4 12 0 1.321 .056 .709 < 1 5 12 0 1.803 .919 .671 < 1 6 12 0 1.621 1.401 .603 o 1 1 13 0 1.054 .089 .633 < 1 2 13 0 1.703 .499 .726 < 1 3 13 0 4.347 4.654 .349 o 1 4 13 0 5.971 6.612 .263 o 1 5 13 0 2.209 2.505 .582 o 1 0 14 0 9.771 11.273 .230 o 1 1 14 0 6.168 5.685 .282 o 1 2 14 0 5.568 6.205 .277 o 1 3 14 0 2.803 2.483 .398 o 1 4 14 0 .607 .574 .437 < 1 1 15 0 3.005 3.072 .392 o 1 2 15 0 6.679 7.136 .229 o 1 3 15 0 4.194 3.795 .274 o 1 4 15 0 1.093 2.416 .587 < 1 0 16 0 13.675 13.246 .178 o 1 1 16 0 .731 .664 .492 < 1 2 16 0 2.302 2.092 .349 o 1 -8 1 1 .750 .856 .505 < 1 -7 1 1 1.168 .310 .647 < 1 -6 1 1 3.237 3.395 .434 o 1 -5 1 1 6.773 7.591 .245 o 1 -4 1 1 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8.702 .189 o 1 -7 10 1 1.998 2.779 .526 o 1 -6 10 1 12.900 13.756 .199 o 1 -5 10 1 5.757 5.007 .288 o 1 -4 10 1 8.092 8.244 .261 o 1 -3 10 1 1.266 1.937 .701 < 1 -2 10 1 .656 .287 .464 < 1 -1 10 1 12.374 12.528 .196 o 1 0 10 1 12.989 12.337 .194 o 1 1 10 1 5.053 5.482 .290 o 1 2 10 1 7.643 7.354 .244 o 1 3 10 1 6.895 6.514 .278 o 1 4 10 1 6.588 6.673 .294 o 1 5 10 1 6.903 6.637 .267 o 1 6 10 1 5.667 5.269 .252 o 1 7 10 1 .974 2.102 .540 < 1 -6 11 1 7.320 8.108 .215 o 1 -5 11 1 5.767 5.456 .279 o 1 -4 11 1 15.796 15.821 .217 o 1 -3 11 1 .804 .856 .553 < 1 -2 11 1 3.781 4.996 .386 o 1 -1 11 1 6.095 6.676 .276 o 1 0 11 1 .850 1.801 .510 < 1 1 11 1 6.249 5.888 .287 o 1 2 11 1 3.895 1.581 .342 o 1 3 11 1 2.269 2.415 .711 o 1 4 11 1 3.665 2.917 .396 o 1 5 11 1 1.343 1.234 .721 < 1 6 11 1 6.255 6.874 .238 o 1 -6 12 1 11.135 11.381 .167 o 1 -5 12 1 6.413 6.094 .238 o 1 -4 12 1 4.403 4.812 .329 o 1 -3 12 1 .801 .739 .550 < 1 -2 12 1 1.044 1.303 .626 < 1 -1 12 1 13.709 14.080 .213 o 1 0 12 1 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4.909 .337 o 1 2 4 11 1.501 .365 .727 < 1 3 4 11 3.390 4.201 .353 o 1 4 4 11 1.178 1.922 .632 < 1 -5 5 11 3.607 3.585 .260 o 1 -4 5 11 3.432 3.582 .317 o 1 -3 5 11 3.047 3.352 .356 o 1 -2 5 11 .918 .669 .596 < 1 -1 5 11 5.007 4.673 .327 o 1 0 5 11 18.402 18.714 1.257 o 1 1 5 11 1.960 2.594 .729 < 1 2 5 11 10.824 10.063 .215 o 1 3 5 11 .947 1.942 .568 < 1 4 5 11 2.775 1.890 .318 o 1 -4 6 11 2.634 3.890 .389 o 1 -3 6 11 5.181 5.674 .262 o 1 -2 6 11 5.788 5.780 .287 o 1 -1 6 11 1.237 2.469 .686 < 1 0 6 11 3.276 3.394 1.027 o 1 1 6 11 1.905 2.428 .709 < 1 2 6 11 9.136 8.261 .220 o 1 3 6 11 2.258 .663 .488 o 1 4 6 11 .672 .245 .453 < 1 -4 7 11 1.783 1.070 .559 o 1 -3 7 11 3.640 3.989 .315 o 1 -2 7 11 .909 1.119 .590 < 1 -1 7 11 1.758 2.049 .749 < 1 0 7 11 2.707 2.657 1.153 o 1 1 7 11 1.654 .092 .704 < 1 2 7 11 8.054 7.835 .218 o 1 3 7 11 .649 .248 .447 < 1 -4 8 11 2.545 3.669 .334 o 1 -3 8 11 .877 .199 .526 < 1 -2 8 11 .866 1.066 .562 < 1 -1 8 11 3.543 3.552 .351 o 1 0 8 11 5.400 5.726 .674 o 1 1 8 11 3.888 3.261 .308 o 1 2 8 11 2.664 2.516 .361 o 1 3 8 11 .606 .961 .417 < 1 -3 9 11 2.325 2.819 .342 o 1 -2 9 11 1.827 2.084 .679 < 1 -1 9 11 1.402 .655 .679 < 1 0 9 11 6.336 6.646 .654 o 1 1 9 11 .932 1.128 .559 < 1 2 9 11 5.062 4.715 .220 o 1 -2 10 11 1.973 4.179 .618 o 1 -1 10 11 1.522 2.079 .648 < 1 0 10 11 1.177 .314 .501 < 1 1 10 11 1.975 1.479 .521 o 1 -5 0 12 1.023 .717 .549 < 1 -4 0 12 1.346 .871 .652 < 1 -3 0 12 6.796 6.115 .230 o 1 -2 0 12 7.091 5.955 .264 o 1 -1 0 12 19.905 18.914 .203 o 1 0 0 12 29.288 29.612 .188 o 1 1 0 12 4.248 4.688 .338 o 1 2 0 12 23.385 23.283 .188 o 1 3 0 12 5.231 6.506 .255 o 1 4 0 12 4.284 5.200 .247 o 1 -5 1 12 .968 2.344 .536 < 1 -4 1 12 1.356 .933 .657 < 1 -3 1 12 .521 .360 .370 < 1 -2 1 12 6.957 6.758 .264 o 1 -1 1 12 11.623 10.842 .218 o 1 0 1 12 9.402 8.614 .152 o 1 1 1 12 11.356 11.605 .219 o 1 2 1 12 18.415 18.003 .192 o 1 3 1 12 3.015 3.497 .330 o 1 4 1 12 .682 2.483 .459 < 1 -4 2 12 3.053 2.607 .332 o 1 -3 2 12 2.808 3.202 .363 o 1 -2 2 12 9.108 8.268 .230 o 1 -1 2 12 6.089 5.714 .280 o 1 0 2 12 7.249 7.488 .266 o 1 1 2 12 12.960 11.947 .208 o 1 2 2 12 .784 1.824 .528 < 1 3 2 12 5.632 5.822 .232 o 1 4 2 12 2.183 2.981 .472 o 1 -4 3 12 5.990 5.380 .226 o 1 -3 3 12 6.964 8.079 .229 o 1 -2 3 12 13.565 12.664 .208 o 1 -1 3 12 10.349 9.011 .223 o 1 0 3 12 8.109 7.748 .580 o 1 1 3 12 6.661 6.484 .256 o 1 2 3 12 3.388 2.636 .336 o 1 3 3 12 .574 .676 .414 < 1 4 3 12 1.224 1.703 .593 < 1 -4 4 12 5.454 5.890 .227 o 1 -3 4 12 1.343 1.855 .650 < 1 -2 4 12 11.092 9.887 .208 o 1 -1 4 12 18.264 17.371 .198 o 1 0 4 12 1.003 .069 .538 < 1 1 4 12 8.226 7.502 .227 o 1 2 4 12 6.635 5.909 .232 o 1 3 4 12 .848 1.133 .509 < 1 -4 5 12 3.442 4.116 .286 o 1 -3 5 12 7.904 9.712 .202 o 1 -2 5 12 5.898 5.598 .261 o 1 -1 5 12 .820 1.228 .552 < 1 0 5 12 1.848 .849 .579 o 1 1 5 12 2.046 3.493 .641 o 1 2 5 12 1.560 2.442 .664 < 1 3 5 12 2.682 2.219 .324 o 1 -3 6 12 1.282 .258 .621 < 1 -2 6 12 2.999 2.956 .404 o 1 -1 6 12 1.274 2.806 .684 < 1 0 6 12 13.644 13.693 1.099 o 1 1 6 12 .605 .709 .436 < 1 2 6 12 10.713 10.330 .188 o 1 3 6 12 1.381 .355 .588 < 1 -3 7 12 .717 .176 .465 < 1 -2 7 12 1.433 2.146 .694 < 1 -1 7 12 1.264 2.521 .678 < 1 0 7 12 2.339 3.211 1.132 o 1 1 7 12 6.263 6.116 .219 o 1 2 7 12 9.504 8.564 .176 o 1 -2 8 12 3.084 2.730 .311 o 1 -1 8 12 2.974 3.513 .347 o 1 0 8 12 2.745 2.540 .225 o 1 1 8 12 7.183 6.746 .192 o 1 0 9 12 6.327 6.362 .620 o 1 -3 1 13 1.055 .187 .566 < 1 -2 1 13 .959 .932 .576 < 1 -1 1 13 6.256 5.424 .238 o 1 0 1 13 .531 .036 .365 < 1 1 1 13 13.640 12.589 .186 o 1 2 1 13 8.613 8.513 .192 o 1 3 1 13 .975 1.863 .523 < 1 -3 2 13 2.830 2.819 .305 o 1 -2 2 13 5.581 4.977 .257 o 1 -1 2 13 4.466 3.850 .299 o 1 0 2 13 2.825 2.550 .247 o 1 1 2 13 9.595 9.180 .194 o 1 2 2 13 3.519 2.786 .288 o 1 3 2 13 9.601 10.997 .162 o 1 -3 3 13 3.395 3.543 .262 o 1 -2 3 13 1.805 2.019 .671 < 1 -1 3 13 1.866 2.443 .694 < 1 0 3 13 .916 1.349 .491 < 1 1 3 13 7.217 6.796 .217 o 1 2 3 13 8.128 8.125 .190 o 1 -3 4 13 .643 .017 .433 < 1 -2 4 13 3.366 3.295 .313 o 1 -1 4 13 4.770 4.549 .266 o 1 0 4 13 5.266 5.255 .177 o 1 1 4 13 6.533 5.934 .209 o 1 2 4 13 2.886 2.891 .313 o 1 -2 5 13 2.730 2.678 .379 o 1 -1 5 13 5.141 5.256 .246 o 1 0 5 13 2.799 2.169 .226 o 1 1 5 13 7.213 8.948 .197 o 1 2 5 13 .946 2.209 .524 < 1 -2 6 13 3.584 3.318 .272 o 1 -1 6 13 2.269 1.935 .490 o 1 0 6 13 1.267 1.392 .471 < 1 1 6 13 4.988 6.463 .212 o 1 -1 0 14 6.161 4.628 .197 o 1 0 0 14 2.963 2.840 .254 o 1 1 0 14 3.160 3.886 .285 o 1 -1 1 14 4.440 3.345 .238 o 1 0 1 14 2.047 2.286 .238 o 1 1 1 14 13.302 12.449 .157 o 1 -1 2 14 2.022 2.599 .533 o 1 0 2 14 .477 1.232 .328 < 1 0 3 14 .510 .002 .344 < 1 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? .245666