############################################################################## ### CIF submission form for powder diffraction data (IUCr journals) ### ### Version 11 February 2005 ### ############################################################################## # This is an electronic "form" for submitting powder diffraction data in CIF # format to an IUCr journal. The data for each powder profile should be sent # as a separate file consisting of one data block. The value of _pd_block_id # is used to associate each powder profile with a Rietveld refinement, since # it must match the value of _pd_block_diffractogram_id in the CIF used to # report the results of the refinement. The current version of the powder # CIF dictionary, which contains definitions of the terms starting _pd_, # may be obtained from http://www.iucr.org/iucr-top/cif/pd/index.html. # Note that the query marks '?' are significant as placeholders, and should # not be deleted where a data item is not given, UNLESS the accompanying data # name is also deleted. Lines should not exceed 80 characters in length. The # comments following a hash symbol '#' may be deleted if wished. data_I _pd_block_id 2006-05-30T20:55|RB|Xiao-Xuan_Liu|X'pert loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 1080.0 0.000926 1071.53540 1071.52710 1057.0 0.000946 1068.69141 1068.68518 1025.0 0.000976 1065.95544 1065.95105 1126.0 0.000888 1063.32739 1063.32422 1087.0 0.000920 1060.80566 1060.80396 1047.0 0.000955 1058.38818 1058.38843 1049.0 0.000953 1056.07507 1056.07581 1035.0 0.000966 1053.86450 1053.86572 1003.0 0.000997 1051.75317 1051.75525 1060.0 0.000943 1049.74036 1049.74292 1039.0 0.000962 1047.82397 1047.82690 1074.0 0.000931 1046.00122 1046.00488 1050.0 0.000952 1044.27026 1044.27393 1091.0 0.000917 1042.62854 1042.63232 1067.0 0.000937 1041.07385 1041.07825 1024.0 0.000977 1039.60352 1039.60791 995.0 0.001005 1038.21533 1038.21924 1065.0 0.000939 1036.90649 1036.91016 1055.0 0.000948 1035.67407 1035.67786 995.0 0.001005 1034.51685 1034.51953 995.0 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210.47083 228.0 0.00439 159.56253 220.81465 243.0 0.00412 159.60938 233.72133 290.0 0.003448 159.65524 249.16977 301.0 0.003322 159.70018 266.31119 287.0 0.003484 159.74416 282.77335 253.0 0.00395 159.78722 294.52731 308.0 0.003247 159.82936 297.59534 287.0 0.003484 159.87054 290.98242 291.0 0.003436 159.91081 277.76450 269.0 0.00372 159.95012 262.40189 270.0 0.00370 159.98856 248.16861 227.0 0.00441 160.02612 236.63225 244.0 0.00410 160.06271 228.25424 202.0 0.00495 160.09853 223.00430 223.0 0.00448 160.13342 220.69675 231.0 0.00433 160.16745 221.11520 223.0 0.00448 160.20056 223.98146 205.0 0.00488 160.23294 228.76956 216.0 0.00463 160.26440 234.38142 221.0 0.00452 160.29512 238.90556 223.0 0.00448 160.32494 240.06967 215.0 0.00465 160.35400 236.64687 233.0 0.00429 160.38217 229.38223 208.0 0.00481 160.40976 220.36017 206.0 0.00485 160.43648 211.39601 214.0 0.00467 160.46242 203.49631 197.0 0.00508 160.48759 196.95320 191.0 0.00524 160.51219 191.71758 201.0 0.00498 160.53596 187.63301 192.0 0.00521 160.55910 184.47522 193.0 0.00518 160.58144 182.07509 180.0 0.00556 160.60327 180.27090 186.0 0.00538 160.62442 178.92624 167.0 0.00599 160.64490 177.91951 174.0 0.00575 160.66475 177.12270 193.0 0.00518 160.68404 176.42255 176.0 0.00568 160.70268 175.71942 168.0 0.00595 160.72083 174.99852 187.0 0.00535 160.73837 174.29860 192.0 0.00521 160.75548 173.67105 191.0 0.00524 160.77199 173.15485 175.0 0.00571 160.78790 172.76595 170.0 0.00588 160.80356 172.50728 171.0 0.00585 160.81859 172.38084 164.0 0.00610 160.83330 172.37546 165.0 0.00606 160.84750 172.49223 172.0 0.00581 160.86128 172.72763 176.0 0.00568 160.87474 173.07494 166.0 0.00602 160.88779 173.51920 165.0 0.00606 160.90053 174.04048 154.0 0.00649 160.91283 174.62323 180.0 0.00556 160.92493 175.28558 191.0 0.00524 160.93668 176.07607 186.0 0.00538 160.94821 177.08017 170.0 0.00588 160.95946 178.40085 188.0 0.00532 160.97041 180.14992 168.0 0.00595 160.98123 182.46538 171.0 0.00585 160.99184 185.51799 206.0 0.00485 161.00227 189.50064 209.0 0.00478 161.01251 194.64455 190.0 0.00526 161.02267 201.14224 194.0 0.00515 161.03264 209.07997 218.0 0.00459 161.04251 218.19334 251.0 0.00398 161.05234 227.44659 215.0 0.00465 161.06213 234.84029 218.0 0.00459 161.07184 238.10258 234.0 0.00427 161.08157 235.77216 227.0 0.00441 161.09122 229.20889 231.0 0.00433 161.10092 220.89616 215.0 0.00465 161.11055 212.87022 217.0 0.00461 161.12038 206.21071 222.0 0.00450 161.13023 201.24982 188.0 0.00532 161.14015 197.99138 185.0 0.00541 161.15013 196.34280 176.0 0.00568 161.16028 196.18785 199.0 0.00503 161.17052 197.41287 191.0 0.00524 161.18098 199.83955 203.0 0.00493 161.19150 203.08705 212.0 0.00472 161.20229 206.15829 196.0 0.00510 161.21324 208.24303 213.0 0.00469 161.22438 208.10979 196.0 0.00510 161.23573 205.43333 204.0 0.00490 161.24739 201.19470 215.0 0.00465 161.25925 196.58696 193.0 0.00518 161.27144 192.40239 200.0 0.00500 161.28383 188.98978 215.0 0.00465 161.29651 186.40480 196.0 0.00510 161.30959 184.58911 195.0 0.00513 161.32295 183.45985 191.0 0.00524 161.33658 182.92938 182.0 0.00549 161.35054 182.92152 184.0 0.00543 161.36493 183.35139 190.0 0.00526 161.37961 184.09340 194.0 0.00515 161.39468 184.93652 179.0 0.00559 161.41010 185.59430 184.0 0.00543 161.42599 185.81714 185.0 0.00541 161.44217 185.57913 185.0 0.00541 161.45880 185.08504 191.0 0.00524 161.47583 184.60667 184.0 0.00543 161.49323 184.33740 193.0 0.00518 161.51103 184.37439 182.0 0.00549 161.52933 184.75296 180.0 0.00556 161.54800 185.48650 194.0 0.00515 161.56709 186.58177 190.0 0.00526 161.58659 188.05438 193.0 0.00518 161.60652 189.91803 210.0 0.00476 161.62689 192.18800 209.0 0.00478 161.64772 194.86267 210.0 0.00476 161.66888 197.89897 202.0 0.00495 161.69061 201.25687 198.0 0.00505 161.71268 204.95528 198.0 0.00505 161.73512 209.18155 214.0 0.00467 161.75804 214.27911 224.0 0.00446 161.78140 220.64995 233.0 0.00429 161.80510 228.76012 227.0 0.00441 161.82925 239.09042 260.0 0.00385 161.85378 252.21899 280.0 0.00357 161.87874 268.80692 285.0 0.00351 161.90399 289.47147 303.0 0.003300 161.92966 314.76630 340.0 0.002941 161.95569 344.60739 394.0 0.002538 161.98203 377.73456 427.0 0.002342 162.00880 410.63593 457.0 0.002188 162.03581 436.95715 492.0 0.002033 162.06319 449.55072 487.0 0.002053 162.09084 444.52014 440.0 0.002273 162.11880 424.44717 436.0 0.002294 162.14702 396.29074 368.0 0.002717 162.17551 367.07831 371.0 0.002695 162.20421 341.18576 330.0 0.003030 162.23314 320.66739 324.0 0.003086 162.26221 306.03137 318.0 0.003145 162.29158 297.16907 275.0 0.00364 162.32103 293.77783 305.0 0.003279 162.35065 295.41934 295.0 0.003390 162.38034 301.42700 325.0 0.003077 162.41017 310.54703 345.0 0.002899 162.44011 320.44696 334.0 0.002994 162.47002 327.58276 364.0 0.002747 162.50005 328.23099 339.0 0.002950 162.53001 320.64291 317.0 0.003155 162.55989 306.27423 269.0 0.00372 162.58986 288.49384 274.0 0.00365 162.61961 270.50543 255.0 0.00392 162.64935 254.14761 248.0 0.00403 162.67888 240.17453 225.0 0.00444 162.70827 228.60785 207.0 0.00483 162.73750 219.18526 198.0 0.00505 162.76643 211.58696 199.0 0.00503 162.79518 205.45724 199.0 0.00503 162.82359 200.51233 216.0 0.00463 162.85165 196.49620 185.0 0.00541 162.87939 193.20639 191.0 0.00524 162.90675 190.49846 206.0 0.00485 162.93364 188.23921 183.0 0.00546 162.96005 186.34732 163.0 0.00613 162.98601 184.75224 170.0 0.00588 163.01147 183.40144 169.0 0.00592 163.03632 182.25920 162.0 0.00617 163.06056 181.29349 175.0 0.00571 163.08409 180.48418 180.0 0.00556 163.10701 179.81325 173.0 0.00578 163.12917 179.26776 181.0 0.00552 163.15065 178.84033 179.0 0.00559 163.17128 178.52496 171.0 0.00585 163.19106 178.32068 171.0 0.00585 163.20996 178.22891 171.0 0.00585 163.22792 178.25577 173.0 0.00578 163.24492 178.41202 165.0 0.00606 163.26102 178.71758 143.0 0.00699 163.27599 179.19322 170.0 0.00588 163.28992 179.87810 171.0 0.00585 163.30276 180.82422 187.0 0.00535 163.31441 182.09779 192.0 0.00521 163.32486 183.79048 177.0 0.00565 163.33406 186.00880 200.0 0.00500 163.34196 188.88416 188.0 0.00532 163.34860 192.55962 186.0 0.00538 163.35384 197.14528 208.0 0.00481 163.35770 202.67883 204.0 0.00490 163.36006 208.94043 171.0 0.00585 163.36096 215.27553 231.0 0.00433 163.36035 220.43645 207.0 0.00483 163.35822 222.95816 225.0 0.00444 163.35442 221.85490 219.0 0.00457 163.34903 217.73070 222.0 0.00450 163.34192 212.06087 206.0 0.00485 163.33315 206.25659 218.0 0.00459 163.32256 201.18639 185.0 0.00541 163.31018 197.19186 203.0 0.00493 163.29601 194.35582 171.0 0.00585 163.27995 192.63460 182.0 0.00549 163.26204 191.95993 186.0 0.00538 163.24213 192.26053 203.0 0.00493 163.22026 193.44234 177.0 0.00565 163.19644 195.32492 183.0 0.00546 163.17058 197.54468 196.0 0.00510 163.14256 199.39073 210.0 0.00476 163.11247 200.25664 202.0 0.00495 163.08026 199.45929 192.0 0.00521 163.04593 197.18100 194.0 0.00515 163.00934 194.09160 180.0 0.00556 162.97061 190.89761 187.0 0.00535 162.92955 188.05873 187.0 0.00535 162.88625 185.76111 211.0 0.00474 162.84070 184.04813 191.0 0.00524 162.79280 182.88811 177.0 0.00565 162.74251 182.22958 181.0 0.00552 162.68994 182.01469 180.0 0.00556 162.63492 182.16843 176.0 0.00568 162.57758 182.57774 175.0 0.00571 162.51781 183.06622 184.0 0.00543 162.45554 183.36871 164.0 0.00610 162.39084 183.37120 179.0 0.00559 162.32364 183.00554 186.0 0.00538 162.25398 182.41634 178.0 0.00562 162.18192 181.80847 189.0 0.00529 162.10727 181.34221 194.0 0.00515 162.03021 181.10683 196.0 0.00510 161.95052 181.13916 193.0 0.00518 161.86844 181.45325 168.0 0.00595 161.78384 182.05627 168.0 0.00595 161.69662 182.95915 187.0 0.00535 161.60696 184.17271 184.0 0.00543 161.51476 185.71315 201.0 0.00498 161.42006 187.58214 207.0 0.00483 161.32288 189.76759 196.0 0.00510 161.22313 192.24315 188.0 0.00532 161.12099 195.00256 205.0 0.00488 161.01625 198.14555 192.0 0.00521 160.90923 201.89398 202.0 0.00495 160.79970 206.58766 221.0 0.00452 160.68765 212.63268 231.0 0.00433 160.57323 220.46208 244.0 0.00410 160.45645 230.60126 238.0 0.00420 160.33727 243.59232 270.0 0.00370 160.21584 260.02966 284.0 0.00352 160.09189 280.40833 321.0 0.003115 159.96582 304.71548 406.0 0.002463 159.83743 331.95810 394.0 0.002538 159.70682 359.01398 381.0 0.002625 159.57416 380.37659 403.0 0.002481 159.43906 389.67526 395.0 0.002532 159.30208 383.73724 376.0 0.002660 159.16292 365.27060 347.0 0.002882 159.02176 340.68341 295.0 0.003390 158.87866 315.82236 273.0 0.00366 158.73346 294.12048 289.0 0.003460 158.58655 277.00208 278.0 0.00360 158.43755 264.69626 255.0 0.00392 158.28694 257.04764 270.0 0.00370 158.13467 253.74567 277.0 0.00361 157.98041 254.49242 261.0 0.00383 157.82481 258.91946 289.0 0.003460 157.66739 266.37155 303.0 0.003300 157.50864 275.45020 300.0 0.003333 157.34853 283.65799 300.0 0.003333 157.18681 287.60587 315.0 0.003175 157.02390 284.76379 301.0 0.003322 156.85965 275.11060 275.0 0.00364 156.69431 261.20496 256.0 0.00391 156.52797 246.12254 251.0 0.00398 156.36034 231.96490 238.0 0.00420 156.19191 219.71501 222.0 0.00450 156.02245 209.52974 206.0 0.00485 155.85237 201.27289 198.0 0.00505 155.68146 194.64790 178.0 0.00562 155.50990 189.35051 195.0 0.00513 155.33789 185.11813 194.0 0.00515 155.16519 181.69968 184.0 0.00543 154.99223 178.89369 179.0 0.00559 154.81897 176.51640 157.0 0.00637 154.64539 174.40735 164.0 0.00610 154.47173 172.53575 170.0 0.00588 154.29787 170.84508 161.0 0.00621 154.12424 169.33104 167.0 0.00599 153.95071 167.99158 156.0 0.00641 153.77727 166.79793 154.0 0.00649 153.60431 165.74352 158.0 0.00633 153.43163 164.80962 160.0 0.00625 153.25948 163.98383 162.0 0.00617 153.08792 163.25259 164.0 0.00610 152.91690 162.60497 169.0 0.00592 152.74681 162.03258 170.0 0.00588 152.57747 161.52283 178.0 0.00562 152.40921 161.06145 166.0 0.00602 152.24202 160.62276 163.0 0.00613 152.07573 160.19415 159.0 0.00629 151.91093 159.76170 156.0 0.00641 151.74716 159.33133 171.0 0.00585 151.58510 158.92224 146.0 0.00685 151.42450 158.55164 146.0 0.00685 151.26532 158.23184 188.0 0.00532 151.10805 157.97461 153.0 0.00654 150.95233 157.77734 136.0 0.00735 150.79868 157.64723 137.0 0.00730 150.64694 157.58479 146.0 0.00685 150.49712 157.58357 143.0 0.00699 150.34953 157.62326 160.0 0.00625 150.20403 157.66113 152.0 0.00658 150.06093 157.63579 133.0 0.00752 149.92021 157.24785 169.0 0.00592 149.78181 156.94038 154.0 0.00649 149.64606 156.51614 127.0 0.00787 149.51276 156.04050 161.0 0.00621 149.38225 155.57516 141.0 0.00709 149.25455 155.15616 153.0 0.00654 149.12946 154.79926 147.0 0.00680 149.00735 154.50967 154.0 0.00649 148.88803 154.28581 149.0 0.00671 148.77188 154.12566 141.0 0.00709 148.65872 154.02602 161.0 0.00621 148.54857 153.98294 151.0 0.00662 148.44167 153.98906 160.0 0.00625 148.33795 154.02959 149.0 0.00671 148.23740 154.07883 145.0 0.00690 148.14027 153.99020 152.0 0.00658 148.04634 153.96992 162.0 0.00617 147.95580 153.90034 164.0 0.00610 147.86859 153.81126 154.0 0.00649 147.78487 153.74210 129.0 0.00775 147.70462 153.72662 153.0 0.00654 147.62766 153.78853 172.0 0.00581 147.55426 153.94405 168.0 0.00595 147.48428 154.20540 156.0 0.00641 147.41782 154.57993 146.0 0.00685 147.35489 155.06714 163.0 0.00613 147.29533 155.64752 155.0 0.00645 147.23924 156.26283 152.0 0.00658 147.18661 156.81184 166.0 0.00602 147.13748 157.16179 161.0 0.00621 147.09175 157.23367 151.0 0.00662 147.04933 157.05592 161.0 0.00621 147.01033 156.74664 148.0 0.00676 146.97462 156.43443 148.0 0.00676 146.94221 156.20844 157.0 0.00637 146.91296 156.11331 153.0 0.00654 146.88696 156.16690 167.0 0.00599 146.86404 156.37534 159.0 0.00629 146.84416 156.74254 162.0 0.00617 146.82724 157.27271 163.0 0.00613 146.81328 157.97327 152.0 0.00658 146.80220 158.85298 160.0 0.00625 146.79378 159.91299 170.0 0.00588 146.78799 161.14732 169.0 0.00592 146.78491 162.53296 155.0 0.00645 146.78416 164.05858 149.0 0.00671 146.78584 165.75934 173.0 0.00578 146.78978 167.74484 178.0 0.00562 146.79585 170.19714 172.0 0.00581 146.80394 173.31853 169.0 0.00592 146.81400 177.33078 180.0 0.00556 146.82576 182.46799 163.0 0.00613 146.83920 188.95021 195.0 0.00513 146.85411 196.99606 234.0 0.00427 146.87045 206.67691 247.0 0.00405 146.88791 217.79326 266.0 0.00376 146.90652 229.55020 263.0 0.00380 146.92604 240.21042 296.0 0.003378 146.94630 247.40320 244.0 0.00410 146.96716 248.80017 252.0 0.00397 146.98846 244.22206 255.0 0.00392 147.01007 235.37489 268.0 0.00373 147.03166 224.84254 241.0 0.00415 147.05331 214.64842 216.0 0.00463 147.07457 205.93556 202.0 0.00495 147.09554 199.12053 191.0 0.00524 147.11581 194.26328 201.0 0.00498 147.13531 191.29671 157.0 0.00637 147.15390 190.09892 199.0 0.00503 147.17123 190.55183 200.0 0.00500 147.18721 192.49968 197.0 0.00508 147.20169 195.67244 203.0 0.00493 147.21449 199.51537 194.0 0.00515 147.22540 203.07091 205.0 0.00488 147.23410 205.04871 209.0 0.00478 147.24054 204.34315 214.0 0.00467 147.24466 200.79636 193.0 0.00518 147.24609 195.26213 195.0 0.00513 147.24464 188.94678 191.0 0.00524 147.24022 182.81343 178.0 0.00562 147.23265 177.35127 172.0 0.00581 147.22173 172.71100 170.0 0.00588 147.20734 168.87985 174.0 0.00575 147.18921 165.75110 181.0 0.00552 147.16730 163.21497 167.0 0.00599 147.14142 161.15503 158.0 0.00633 147.11139 159.47133 146.0 0.00685 147.07707 158.09058 136.0 0.00735 147.03836 156.93437 136.0 0.00735 146.99513 155.95039 146.0 0.00685 146.94722 155.11520 149.0 0.00671 146.89458 154.38979 144.0 0.00694 146.83719 153.75316 149.0 0.00671 146.77466 153.18889 160.0 0.00625 146.70720 152.68103 159.0 0.00629 146.63464 152.22057 149.0 0.00671 146.55687 151.79895 151.0 0.00662 146.47392 151.41054 171.0 0.00585 146.38564 151.04922 162.0 0.00617 146.29218 150.71124 139.0 0.00719 146.19345 150.39258 145.0 0.00690 146.08925 150.08995 136.0 0.00735 145.97992 149.80153 150.0 0.00667 145.86531 149.52435 127.0 0.00787 145.74548 149.25677 133.0 0.00752 145.62064 148.99815 150.0 0.00667 145.49057 148.74661 159.0 0.00629 145.35562 148.50124 150.0 0.00667 145.21571 148.26085 160.0 0.00625 145.07121 148.02528 141.0 0.00709 144.92216 147.79459 142.0 0.00704 144.76854 147.56604 170.0 0.00588 144.61086 147.34102 134.0 0.00746 144.44884 147.11842 128.0 0.00781 144.28333 146.89902 133.0 0.00752 144.11415 146.68230 162.0 0.00617 143.94141 146.46806 161.0 0.00621 143.76591 146.25696 148.0 0.00676 143.58743 145.87997 133.0 0.00752 143.40663 145.67731 134.0 0.00746 143.22375 145.47844 151.0 0.00662 143.03891 145.28340 148.0 0.00676 142.85292 145.09360 156.0 0.00641 142.66570 144.90901 137.0 0.00730 142.47807 144.73109 143.0 0.00699 142.29031 144.56059 128.0 0.00781 142.10255 144.39836 134.0 0.00746 141.91571 144.24648 152.0 0.00658 141.72986 144.10609 142.0 0.00704 141.54594 143.97977 152.0 0.00658 141.36414 143.86967 152.0 0.00658 141.18489 143.77910 177.0 0.00565 141.00906 143.71257 162.0 0.00617 140.83672 143.58986 139.0 0.00719 140.66893 143.58865 134.0 0.00746 140.50592 143.63087 143.0 0.00699 140.34822 143.72699 143.0 0.00699 140.19658 143.88863 139.0 0.00719 140.05135 144.13042 152.0 0.00658 139.91322 144.46710 160.0 0.00625 139.78287 144.91422 160.0 0.00625 139.66048 145.48463 151.0 0.00662 139.54695 146.17844 145.0 0.00690 139.44258 146.97475 151.0 0.00662 139.34804 147.80676 159.0 0.00629 139.26370 148.55443 154.0 0.00649 139.18996 149.05547 144.0 0.00694 139.12743 149.16992 132.0 0.00758 139.07646 148.86700 153.0 0.00654 139.03734 148.25073 163.0 0.00613 139.01047 147.48750 154.0 0.00649 138.99608 146.72748 147.0 0.00680 138.99442 146.07277 160.0 0.00625 139.00565 145.56335 145.0 0.00690 139.02982 145.21941 136.0 0.00735 139.06697 145.04115 139.0 0.00719 139.11716 145.02406 145.0 0.00690 139.18005 145.16119 166.0 0.00602 139.25560 145.44350 137.0 0.00730 139.34326 145.85440 142.0 0.00704 139.44258 146.36366 144.0 0.00694 139.55325 146.91815 139.0 0.00719 139.67426 147.44052 140.0 0.00714 139.80495 147.85585 155.0 0.00645 139.94406 148.12950 170.0 0.00588 140.09050 148.29738 144.0 0.00694 140.24321 148.44638 124.0 0.00806 140.40004 148.67239 142.0 0.00704 140.55989 149.05341 139.0 0.00719 140.72017 149.64056 133.0 0.00752 140.87888 150.46077 156.0 0.00641 141.03392 151.52391 158.0 0.00633 141.18190 152.80147 161.0 0.00621 141.32042 154.21158 148.0 0.00676 141.44562 155.57773 179.0 0.00559 141.55414 156.63853 159.0 0.00629 141.64200 157.11943 137.0 0.00730 141.70470 156.88130 160.0 0.00625 141.73758 156.01389 148.0 0.00676 141.73544 154.76993 168.0 0.00595 141.69278 153.40979 158.0 0.00633 141.60356 152.11182 164.0 0.00610 141.46109 150.96367 164.0 0.00610 141.25847 149.99066 153.0 0.00654 140.98825 149.18979 144.0 0.00694 140.64230 148.54240 160.0 0.00625 140.21124 148.02623 148.0 0.00676 139.68687 147.61832 139.0 0.00719 139.05772 147.28639 137.0 0.00730 138.31488 146.98312 134.0 0.00746 137.44594 146.62627 150.0 0.00667 136.43726 146.08878 154.0 0.00649 135.27873 145.21640 145.0 . . . _pd_meas_number_of_points 4999 _pd_proc_number_of_points 4999 loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_wavelength_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing 1 1 0 1 o 80029.75 80023.74 180.00 8.24541 1 1 0 2 o 77971.64 80023.74 180.00 8.24541 1 1 1 1 o 11688.700 10563.302 180.00 6.73235 1 1 1 2 o 11374.506 10563.302 180.00 6.73235 2 0 0 1 o 78190.72 78258.77 0.00 5.83039 2 0 0 2 o 79695.90 78258.77 0.00 5.83039 2 1 1 1 o 43993.36 46333.79 180.00 4.76049 2 1 1 2 o 43800.32 46333.79 180.00 4.76049 2 2 0 1 o 136287.05 125081.90 180.00 4.12271 2 2 0 2 o 140668.95 125081.90 180.00 4.12271 2 2 1 1 o 1706.576 2697.667 0.00 3.88693 2 2 1 2 o 1864.549 2697.667 0.00 3.88693 3 1 0 1 o 70648.98 74989.06 180.00 3.68746 3 1 0 2 o 68914.53 74989.06 180.00 3.68746 3 1 1 1 o 559.811 917.442 0.00 3.51586 3 1 1 2 o 620.526 917.442 0.00 3.51586 2 2 2 1 o 2137949.5 2081690.6 180.00 3.36618 2 2 2 2 o 2097712.8 2081690.6 180.00 3.36618 3 2 1 1 o 4517.441 5398.086 180.00 3.11647 3 2 1 2 o 4428.538 5398.086 180.00 3.11647 4 0 0 1 o 1387478.9 1346709.3 0.00 2.91519 4 0 0 2 o 1368726.3 1346709.3 0.00 2.91519 3 2 2 1 o 292.230 293.219 0.00 2.82815 3 2 2 2 o 300.825 293.219 0.00 2.82815 3 3 0 1 o 88694.59 88981.90 0.00 2.74847 4 1 1 1 o 25649.713 25650.162 180.00 2.74847 3 3 0 2 o 85292.52 88981.90 0.00 2.74847 4 1 1 2 o 24454.086 25650.162 180.00 2.74847 3 3 1 1 o 4779.520 5273.296 0.00 2.67517 3 3 1 2 o 5062.648 5273.296 0.00 2.67517 4 2 0 1 o 27427.902 27874.508 0.00 2.60743 4 2 0 2 o 26866.686 27874.508 0.00 2.60743 4 2 1 1 o 668.439 237.246 180.00 2.54459 4 2 1 2 o 673.989 237.246 180.00 2.54459 3 3 2 1 o 297258.84 291663.56 0.00 2.48609 3 3 2 2 o 281318.59 291663.56 0.00 2.48609 4 2 2 1 o 3961.728 1287.137 0.00 2.38025 4 2 2 2 o 797.591 1287.137 0.00 2.38025 4 3 1 1 o 56986.88 53984.78 180.00 2.28687 5 1 0 1 o 137047.83 130664.31 180.00 2.28687 5 1 0 2 o 131249.06 130664.31 180.00 2.28687 4 3 1 2 o 54284.66 53984.78 180.00 2.28687 3 3 3 1 o 38637.14 38507.56 0.00 2.24412 5 1 1 1 o 7066.319 7015.398 180.00 2.24412 3 3 3 2 o 33343.355 38507.56 0.00 2.24412 5 1 1 2 o 6258.409 7015.398 180.00 2.24412 4 3 2 1 o 2132.884 1679.279 0.00 2.16535 4 3 2 2 o 1985.793 1679.279 0.00 2.16535 5 2 1 1 o 75177.15 72910.83 180.00 2.12896 5 2 1 2 o 70702.41 72910.83 180.00 2.12896 4 4 0 1 o 539057.2 543173.3 0.00 2.06135 4 4 0 2 o 566556.1 543173.3 0.00 2.06135 5 2 2 1 o 2098.467 1945.567 0.00 2.02988 4 4 1 1 o 15642.338 14530.107 180.00 2.02988 4 4 1 2 o 15420.089 14530.107 180.00 2.02988 5 2 2 2 o 2068.172 1945.567 0.00 2.02988 5 3 0 1 o 11431.312 13908.088 180.00 1.99981 4 3 3 1 o 12999.600 15477.893 0.00 1.99981 4 3 3 2 o 13066.607 15477.893 0.00 1.99981 5 3 0 2 o 11486.917 13908.088 180.00 1.99981 5 3 1 1 o 2204.351 2274.385 180.00 1.97103 5 3 1 2 o 2271.049 2274.385 180.00 1.97103 4 4 2 1 o 32055.826 31619.787 0.00 1.94346 6 0 0 1 o 53337.37 52492.32 180.00 1.94346 6 0 0 2 o 54134.39 52492.32 180.00 1.94346 4 4 2 2 o 32477.510 31619.787 0.00 1.94346 6 1 1 1 o 10834.821 10426.913 180.00 1.89163 6 1 1 2 o 10718.000 10426.913 180.00 1.89163 5 3 2 1 o 116367.03 112636.79 0.00 1.89163 5 3 2 2 o 115244.59 112636.79 0.00 1.89163 6 2 0 1 o 39715.79 40092.58 180.00 1.84373 6 2 0 2 o 41030.86 40092.58 180.00 1.84373 6 2 1 1 o 6737.137 6401.991 0.00 1.82111 6 2 1 2 o 6775.038 6401.991 0.00 1.82111 4 4 3 1 o 23773.494 22587.156 180.00 1.82111 4 4 3 2 o 23946.400 22587.156 180.00 1.82111 5 4 1 1 o 73125.41 76308.30 180.00 1.79930 5 4 1 2 o 74823.35 76308.30 180.00 1.79930 5 3 3 1 o 1460.474 1591.680 180.00 1.77825 5 3 3 2 o 1556.815 1591.680 180.00 1.77825 6 2 2 1 o 256480.98 259447.41 180.00 1.75793 6 2 2 2 o 256241.58 259447.41 180.00 1.75793 5 4 2 1 o 478.405 449.263 0.00 1.73829 5 4 2 2 o 478.458 449.263 0.00 1.73829 6 3 1 1 o 57.654 546.457 0.00 1.71929 6 3 1 2 o 184.664 546.457 0.00 1.71929 4 4 4 1 o 322150.72 307914.59 0.00 1.68309 4 4 4 2 o 315411.44 307914.59 0.00 1.68309 6 3 2 1 o 1049.049 1124.935 0.00 1.66583 6 3 2 2 o 1469.753 1124.935 0.00 1.66583 5 5 0 1 o 604558.3 593469.4 180.00 1.64908 5 5 0 2 o 590175.6 593469.4 180.00 1.64908 7 1 0 1 o 112586.09 110947.32 180.00 1.64908 5 4 3 1 o 15615.423 15378.672 180.00 1.64908 7 1 0 2 o 110100.55 110947.32 180.00 1.64908 5 4 3 2 o 15259.279 15378.672 180.00 1.64908 5 5 1 1 o 7840.051 8353.219 180.00 1.63284 7 1 1 1 o 7724.380 8193.842 0.00 1.63284 5 5 1 2 o 9143.626 8353.219 180.00 1.63284 7 1 1 2 o 8921.472 8193.842 0.00 1.63284 6 4 0 1 o 34102.977 32370.244 180.00 1.61706 6 4 0 2 o 29856.385 32370.244 180.00 1.61706 6 4 1 1 o 654.701 634.204 0.00 1.60173 6 4 1 2 o 757.838 634.204 0.00 1.60173 6 3 3 1 o 48641.41 48066.28 0.00 1.58683 7 2 1 1 o 12783.411 12647.024 180.00 1.58683 5 5 2 1 o 45728.12 45229.93 180.00 1.58683 5 5 2 2 o 46035.96 45229.93 180.00 1.58683 6 3 3 2 o 48902.59 48066.28 0.00 1.58683 7 2 1 2 o 12859.667 12647.024 180.00 1.58683 6 4 2 1 o 3680.031 3809.675 180.00 1.55824 6 4 2 2 o 2562.243 3809.675 180.00 1.55824 7 2 2 1 o 310.353 1189.721 180.00 1.54451 7 2 2 2 o 614.053 1189.721 180.00 1.54451 5 4 4 1 o 14.318 84.450 0.00 1.54451 5 4 4 2 o 38.855 84.450 0.00 1.54451 7 3 0 1 o 68640.84 70370.98 0.00 1.53113 7 3 0 2 o 70221.59 70370.98 0.00 1.53113 5 5 3 1 o 2039.163 2141.726 180.00 1.51810 7 3 1 1 o 4884.099 5112.493 0.00 1.51810 5 5 3 2 o 2364.287 2141.726 180.00 1.51810 7 3 1 2 o 5625.137 5112.493 0.00 1.51810 6 4 3 1 o 605.510 379.400 180.00 1.49301 6 4 3 2 o 558.238 379.400 180.00 1.49301 7 3 2 1 o 253531.11 247108.75 0.00 1.48092 6 5 1 1 o 1199.601 1170.311 180.00 1.48092 6 5 1 2 o 1148.127 1170.311 180.00 1.48092 7 3 2 2 o 242133.77 247108.75 0.00 1.48092 8 0 0 1 o 46632.53 58236.77 0.00 1.45760 8 0 0 2 o 44243.15 58236.77 0.00 1.45760 6 5 2 1 o 3634.523 3407.014 0.00 1.44634 6 5 2 2 o 3676.792 3407.014 0.00 1.44634 8 1 1 1 o 407.033 408.890 0.00 1.43534 5 5 4 1 o 205469.56 206487.31 180.00 1.43534 7 4 1 1 o 40804.40 41001.95 180.00 1.43534 8 1 1 2 o 400.612 408.890 0.00 1.43534 5 5 4 2 o 202735.38 206487.31 180.00 1.43534 7 4 1 2 o 40241.41 41001.95 180.00 1.43534 7 3 3 1 o 3846.127 4183.243 0.00 1.42459 7 3 3 2 o 4525.990 4183.243 0.00 1.42459 6 4 4 1 o 8994.669 9013.546 180.00 1.41408 6 4 4 2 o 9054.582 9013.546 180.00 1.41408 8 2 0 1 o 25347.270 25527.859 0.00 1.41408 8 2 0 2 o 25442.350 25527.859 0.00 1.41408 8 2 1 1 o 1174.216 758.238 180.00 1.40379 7 4 2 1 o 713.910 493.372 180.00 1.40379 7 4 2 2 o 669.625 493.372 180.00 1.40379 8 2 1 2 o 1090.555 758.238 180.00 1.40379 6 5 3 1 o 27565.424 27192.531 0.00 1.39373 6 5 3 2 o 26936.496 27192.531 0.00 1.39373 6 6 0 1 o 2096.767 1903.583 0.00 1.37424 8 2 2 1 o 114482.45 108660.29 0.00 1.37424 8 2 2 2 o 106108.70 108660.29 0.00 1.37424 6 6 0 2 o 1825.408 1903.583 0.00 1.37424 6 6 1 1 o 34394.031 32654.055 0.00 1.36479 6 6 1 2 o 34988.098 32654.055 0.00 1.36479 7 4 3 1 o 10826.916 11011.418 0.00 1.35554 8 3 1 1 o 1299.883 1324.823 180.00 1.35554 7 5 0 1 o 67070.38 68206.37 180.00 1.35554 8 3 1 2 o 1388.829 1324.823 180.00 1.35554 7 4 3 2 o 11494.307 11011.418 0.00 1.35554 7 5 0 2 o 71262.98 68206.37 180.00 1.35554 7 5 1 1 o 1973.471 1647.197 0.00 1.34647 5 5 5 1 o 3246.854 2704.742 180.00 1.34647 5 5 5 2 o 2638.690 2704.742 180.00 1.34647 7 5 1 2 o 1607.299 1647.197 0.00 1.34647 6 6 2 1 o 40516.06 41670.86 180.00 1.33758 8 3 2 1 o 1638.841 1628.228 180.00 1.32887 6 6 2 2 o 37727.77 41670.86 180.00 1.33758 8 3 2 2 o 1909.894 1628.228 180.00 1.32887 6 5 4 1 o 687.766 690.173 0.00 1.32887 6 5 4 2 o 786.549 690.173 0.00 1.32887 7 5 2 1 o 26013.621 26743.658 0.00 1.32032 7 5 2 2 o 26269.512 26743.658 0.00 1.32032 8 4 0 1 o 17859.145 17470.865 0.00 1.30371 7 4 4 1 o 1299.549 1214.873 180.00 1.29564 8 4 0 2 o 16668.041 17470.865 0.00 1.30371 7 4 4 2 o 1320.365 1214.873 180.00 1.29564 6 6 3 1 o 4696.004 4382.050 0.00 1.29564 8 4 1 1 o 12514.454 11648.309 180.00 1.29564 8 3 3 1 o 4703.426 4458.107 180.00 1.28772 6 6 3 2 o 4789.636 4382.050 0.00 1.29564 8 4 1 2 o 12773.802 11648.309 180.00 1.29564 8 3 3 2 o 4616.825 4458.107 180.00 1.28772 9 1 0 1 o 69162.04 65396.15 180.00 1.28772 9 1 1 1 o 7863.564 7036.501 180.00 1.27994 9 1 0 2 o 68057.64 65396.15 180.00 1.28772 9 1 1 2 o 8767.773 7036.501 180.00 1.27994 7 5 3 1 o 747.751 671.429 0.00 1.27994 8 4 2 1 o 374.500 319.648 0.00 1.27229 7 5 3 2 o 832.429 671.429 0.00 1.27994 8 4 2 2 o 420.150 319.648 0.00 1.27229 7 6 1 1 o 60.837 66.464 180.00 1.25741 6 5 5 1 o 137.964 143.003 0.00 1.25741 9 2 1 1 o 36365.19 38916.05 180.00 1.25741 7 6 1 2 o 71.714 66.464 180.00 1.25741 6 5 5 2 o 147.400 143.003 0.00 1.25741 9 2 1 2 o 41152.17 38916.05 180.00 1.25741 6 6 4 1 o 88.313 27.484 0.00 1.24304 9 2 2 1 o 529.760 545.617 180.00 1.23604 6 6 4 2 o -4.485 27.484 0.00 1.24304 9 2 2 2 o 502.009 545.617 180.00 1.23604 8 4 3 1 o 8623.406 8777.970 180.00 1.23604 7 6 2 1 o 644.361 655.974 180.00 1.23604 8 4 3 2 o 8259.644 8777.970 180.00 1.23604 7 6 2 2 o 615.335 655.974 180.00 1.23604 7 5 4 1 o 34190.551 34881.543 180.00 1.22915 8 5 1 1 o 159.587 164.051 180.00 1.22915 7 5 4 2 o 36101.85 34881.543 180.00 1.22915 8 5 1 2 o 171.983 164.051 180.00 1.22915 9 3 0 1 o 380.732 386.952 180.00 1.22915 9 3 1 1 o 7294.396 6770.538 180.00 1.22238 9 3 0 2 o 397.564 386.952 180.00 1.22915 9 3 1 2 o 6143.756 6770.538 180.00 1.22238 8 5 2 1 o 852.070 551.234 0.00 1.20917 8 5 2 2 o 653.842 551.234 0.00 1.20917 9 3 2 2 o 31847.730 31749.289 0.00 1.20272 9 3 2 1 o 33202.367 31749.289 0.00 1.20272 7 6 3 1 o 37967.54 36317.66 0.00 1.20272 7 6 3 2 o 36461.84 36317.66 0.00 1.20272 8 4 4 1 o 6336.010 7139.721 0.00 1.19012 8 4 4 2 o 8872.013 7139.721 0.00 1.19012 6 6 5 1 o 5796.968 7137.552 0.00 1.18397 7 7 0 1 o 16728.842 15992.307 0.00 1.17792 6 6 5 2 o 7146.495 7137.552 0.00 1.18397 7 7 0 2 o 15648.189 15992.307 0.00 1.17792 8 5 3 1 o 11545.564 11001.709 180.00 1.17792 9 4 1 1 o 29820.387 28419.896 180.00 1.17792 9 3 3 1 o 1120.009 1021.623 180.00 1.17195 7 5 5 1 o 330.479 288.429 0.00 1.17195 7 7 1 1 o 841.923 729.668 0.00 1.17195 8 5 3 2 o 10624.330 11001.709 180.00 1.17792 9 4 1 2 o 27414.045 28419.896 180.00 1.17792 7 5 5 2 o 266.775 288.429 0.00 1.17195 7 7 1 2 o 674.870 729.668 0.00 1.17195 9 3 3 2 o 974.003 1021.623 180.00 1.17195 8 6 0 1 o 148.470 148.932 0.00 1.16608 8 6 0 2 o 151.642 148.932 0.00 1.16608 10 0 0 1 o 173971.38 175645.48 180.00 1.16608 9 4 2 1 o 1117.407 1027.683 0.00 1.16029 8 6 1 1 o 6.302 5.950 180.00 1.16029 10 0 0 2 o 183709.13 175645.48 180.00 1.16608 8 6 1 2 o 6.206 5.950 180.00 1.16029 9 4 2 2 o 1093.354 1027.683 0.00 1.16029 7 6 4 1 o 2009.132 1858.855 180.00 1.16029 10 1 1 1 o 934.098 898.570 0.00 1.15459 7 7 2 1 o 211345.81 202525.73 0.00 1.15459 7 6 4 2 o 1970.713 1858.855 180.00 1.16029 7 7 2 2 o 205288.39 202525.73 0.00 1.15459 10 1 1 2 o 909.298 898.570 0.00 1.15459 8 6 2 1 o 12777.629 14114.086 0.00 1.14343 8 6 2 2 o 13327.145 14114.086 0.00 1.14343 10 2 0 1 o 6038.387 6534.396 180.00 1.14343 8 5 4 1 o 78.073 81.116 180.00 1.13798 10 2 1 1 o 2639.781 2741.295 0.00 1.13798 10 2 0 2 o 6232.452 6534.396 180.00 1.14343 10 2 1 2 o 2871.541 2741.295 0.00 1.13798 8 5 4 2 o 84.985 81.116 180.00 1.13798 9 4 3 1 o 4050.897 3865.669 180.00 1.13259 9 5 0 1 o 160626.53 153478.44 180.00 1.13259 9 4 3 2 o 4161.705 3865.669 180.00 1.13259 9 5 0 2 o 165263.50 153478.44 180.00 1.13259 7 7 3 1 o 0.781 0.839 0.00 1.12729 9 5 1 1 o 437.575 477.686 180.00 1.12729 10 2 2 1 o 2.216 5.940 0.00 1.12206 9 5 1 2 o 482.263 477.686 180.00 1.12729 7 7 3 2 o 0.843 0.839 0.00 1.12729 10 2 2 2 o 4.961 5.940 0.00 1.12206 6 6 6 1 o 1849.181 5787.463 180.00 1.12206 6 6 6 2 o 4809.065 5787.463 180.00 1.12206 8 6 3 1 o 1784.301 1761.815 180.00 1.11690 8 6 3 2 o 1765.251 1761.815 180.00 1.11690 7 6 5 1 o 23573.553 21460.578 0.00 1.11181 9 5 2 1 o 13637.733 12469.676 180.00 1.11181 10 3 1 1 o 3598.242 3281.628 0.00 1.11181 9 5 2 2 o 12538.471 12469.676 180.00 1.11181 10 3 1 2 o 3301.060 3281.628 0.00 1.11181 7 6 5 2 o 21588.670 21460.578 0.00 1.11181 9 4 4 1 o 2339.671 1815.463 0.00 1.09695 10 3 2 1 o 3244.927 2394.147 0.00 1.09695 9 4 4 2 o 1695.833 1815.463 0.00 1.09695 10 3 2 2 o 2190.621 2394.147 0.00 1.09695 8 7 1 1 o 35.200 33.884 180.00 1.09213 8 5 5 1 o 7837.195 7347.662 180.00 1.09213 7 7 4 1 o 2934.912 2747.593 0.00 1.09213 _reflns_number_total 285 _reflns_limit_h_min 1 _reflns_limit_h_max 14 _reflns_limit_k_min 0 _reflns_limit_k_max 10 _reflns_limit_l_min 0 _reflns_limit_l_max 8 _reflns_d_resolution_high 1.092 _reflns_d_resolution_low 8.245 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./