#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:31:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181061 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/41/2214175.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_2214175_Fobs loop_ _publ_author_name 'Shilova, Ekaterina A.' 'Bougdid, Lahoussine' 'P\`epe, G\'erard' 'Moustrou, Corinne' _publ_section_title ; 6-Bromo-5,8-dimethyl-2,2-diphenyl-2H-1-benzopyran ; _journal_coeditor_code DN3054 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3341 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90. _cell_angle_beta 93.921(2) _cell_angle_gamma 90. _cell_length_a 8.8953(2) _cell_length_b 22.4365(5) _cell_length_c 9.2114(1) _cell_volume 1834.102(61) _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _cod_data_source_file dn3054Isup2.hkl _cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_scale_group_code _refln_nonius_incident_cos_astar _refln_nonius_incident_cos_bstar 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1357.40 211 -0.61996 0.65698 -0.73614 0.70447 0.22851 0.31280 0 1 8 9482.00 383.20 203 -0.60809 0.65040 -0.69254 0.72421 0.34559 0.27306 0 -1 8 9546.90 451.20 208 -0.61663 0.65893 -0.72099 0.68932 0.27322 0.34543 0 1 9 806.70 124.60 201 -0.60253 0.65013 -0.67756 0.70923 0.37954 0.31644 0 -1 9 737.30 104.00 205 -0.61194 0.65953 -0.70456 0.67289 0.31665 0.37933 0 1 10 63.10 88.30 199 -0.59606 0.64894 -0.66076 0.69243 0.41437 0.35894 0 -1 10 137.20 95.90 203 -0.60602 0.65890 -0.68665 0.65498 0.35918 0.41413 0 1 11 602.00 119.40 197 -0.58833 0.64650 -0.64233 0.67400 0.44983 0.40082 0 -1 11 636.90 140.90 200 -0.59862 0.65679 -0.66736 0.63569 0.40106 0.44958 0 1 12 165.20 135.40 194 -0.57930 0.64275 -0.62217 0.65384 0.48576 0.44221 0 -1 12 95.30 125.10 197 -0.59004 0.65349 -0.64626 0.61459 0.44247 0.48550 0 2 2 23351.00 905.80 202 -0.60417 0.61474 -0.68211 0.74546 0.36967 -0.21501 0 2 -2 23014.30 1033.40 170 -0.99219 0.98161 -0.10588 0.16923 -0.13368 -0.02100 0 -2 -2 23483.70 1010.80 21 0.91134 -0.92192 -0.41134 0.34799 0.07817 -0.23285 0 -2 -2 22652.50 976.70 211 -0.62082 0.61025 -0.74090 0.67756 0.21315 -0.36781 0 -2 2 21925.20 990.30 141 -0.81502 0.82560 -0.57260 0.50925 -0.14422 0.29890 0 2 3 29522.90 1173.50 205 -0.61190 0.62776 -0.70443 0.76777 0.31698 -0.08499 0 -2 -3 28919.10 1323.90 35 0.78124 -0.79711 -0.62418 0.56083 0.04578 -0.27780 0 -2 -3 29196.50 1085.90 219 -0.62177 0.60590 -0.77249 0.70914 0.08628 -0.31827 0 -2 3 28568.20 1291.30 111 -0.42042 0.43629 -0.90252 0.83917 -0.12179 0.35380 0 2 4 28283.60 999.10 206 -0.61317 0.63432 -0.70867 0.77201 0.30627 0.00305 0 -2 -4 26321.80 1104.40 51 0.57589 -0.59705 -0.81684 0.75349 0.00612 -0.31548 0 -2 -4 27338.00 1016.30 224 -0.61641 0.59526 -0.78629 0.72295 -0.00013 -0.30920 0 -2 4 28746.00 1079.90 20 0.91795 -0.89680 -0.39631 0.33296 0.08000 0.22935 0 -2 4 26073.20 1066.80 66 0.35157 -0.33041 -0.93458 0.87123 -0.03023 0.33959 0 -2 4 27259.30 977.70 224 -0.61644 0.63759 -0.78626 0.72292 0.00014 0.30919 0 2 5 1478.00 87.20 205 -0.61226 0.63870 -0.70557 0.76891 0.31411 0.07255 0 -2 -5 1424.70 53.20 71 0.27601 -0.30245 -0.95926 0.89590 -0.04137 -0.34532 0 -2 5 1515.80 80.70 220 -0.62117 0.64761 -0.77530 0.71196 0.07150 0.31515 0 2 6 22551.50 847.90 204 -0.60992 0.64165 -0.69851 0.76186 0.33168 0.13231 0 -2 -6 21364.60 755.50 100 -0.23464 0.20291 -0.96806 0.90471 -0.10417 -0.35986 0 -2 6 22172.30 1060.40 216 -0.62275 0.65448 -0.76255 0.69920 0.13221 0.33177 0 2 7 2267.40 122.30 203 -0.60668 0.64370 -0.68851 0.75186 0.35493 0.18638 0 -2 7 2203.30 111.60 213 -0.62202 0.65904 -0.74850 0.68516 0.18678 0.35454 0 2 8 80.80 62.70 201 -0.60213 0.64444 -0.67650 0.73985 0.38184 0.23681 0 -2 8 99.60 56.70 210 -0.61945 0.66176 -0.73321 0.66986 0.23749 0.38116 0 2 9 7003.10 319.50 199 -0.59671 0.64430 -0.66235 0.72570 0.41116 0.28482 0 -2 9 6828.20 297.20 207 -0.61546 0.66306 -0.71644 0.65309 0.28567 0.41031 0 2 10 634.30 109.00 197 -0.59010 0.64298 -0.64640 0.70975 0.44220 0.33111 0 -2 10 496.20 118.10 204 -0.60987 0.66275 -0.69836 0.63502 0.33204 0.44127 0 2 11 750.50 116.40 195 -0.58220 0.64037 -0.62872 0.69206 0.47450 0.37614 0 -2 11 1033.10 130.50 201 -0.60295 0.66112 -0.67867 0.61532 0.37714 0.47350 0 2 12 3.70 125.60 193 -0.57313 0.63659 -0.60909 0.67243 0.50773 0.42025 0 -2 12 -44.40 135.10 199 -0.59463 0.65808 -0.65729 0.59394 0.42128 0.50669 0 3 2 7685.60 275.10 194 -0.57870 0.58928 -0.62089 0.71591 0.48796 -0.33330 0 3 -2 7419.70 306.40 174 -0.99754 0.98696 -0.03565 0.13068 -0.12843 -0.02624 0 -3 -2 7793.20 345.60 15 0.94741 -0.95799 -0.31905 0.22402 0.08949 -0.24417 0 -3 -2 7680.30 270.00 178 -0.99810 0.98752 0.02732 -0.12236 -0.12332 -0.03136 0 -3 -2 7513.40 387.00 205 -0.61094 0.60037 -0.70144 0.60643 0.32441 -0.47907 0 -3 2 7656.40 342.50 152 -0.91042 0.92100 -0.40575 0.31072 -0.14276 0.29743 0 3 3 23098.40 824.10 199 -0.59744 0.61331 -0.66417 0.75918 0.40747 -0.17548 0 3 -3 22918.40 1091.50 178 -0.99803 0.98216 0.03030 0.06473 -0.12306 -0.10896 0 -3 -3 22210.70 1020.10 26 0.86966 -0.88553 -0.49360 0.39857 0.06670 -0.29872 0 -3 -3 22717.10 901.80 214 -0.62228 0.60641 -0.75247 0.65745 0.17273 -0.40472 0 -3 3 23062.10 1043.60 134 -0.73002 0.74588 -0.67718 0.58215 -0.14190 0.37392 0 3 4 39523.40 1389.20 201 -0.60286 0.62402 -0.67843 0.77345 0.37765 -0.06833 0 -3 -4 36512.70 1431.70 39 0.74040 -0.76155 -0.67203 0.57700 0.03717 -0.34653 0 -3 -4 39284.40 1664.10 170 -0.99124 0.97009 -0.11401 0.01898 -0.13425 -0.17510 0 -3 -4 37398.20 1437.20 220 -0.62106 0.59991 -0.77575 0.68074 0.06904 -0.37836 0 -3 4 39436.70 1763.40 9 0.97358 -0.95242 -0.22589 0.13086 0.09988 0.20947 0 -3 4 37875.30 1770.30 108 -0.35793 0.37908 -0.92921 0.83418 -0.11618 0.42553 0 3 5 12185.10 533.40 202 -0.60372 0.63016 -0.68091 0.77593 0.37233 0.01433 0 -3 -5 11422.50 459.90 53 0.54511 -0.57156 -0.83757 0.74253 0.00081 -0.38751 0 -3 -5 12263.30 471.50 162 -0.96403 0.93758 -0.25449 0.15945 -0.14248 -0.24421 0 -3 -5 12316.50 439.00 225 -0.61537 0.58893 -0.78764 0.69262 -0.01145 -0.37521 0 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203 -0.60688 0.66505 -0.68907 0.59405 0.35366 0.49698 0 3 12 124.20 138.50 191 -0.56640 0.62986 -0.59534 0.69036 0.52981 0.39816 0 -3 12 99.20 103.10 200 -0.59873 0.66219 -0.66764 0.57262 0.40049 0.52748 0 4 0 10281.50 394.90 180 -0.99663 0.99663 0.06335 0.06335 -0.12017 0.12017 0 4 -1 13174.10 479.40 177 -0.99834 0.99305 0.01085 0.11586 -0.12469 0.04735 0 -4 -1 14147.50 537.40 5 0.98752 -0.99281 -0.15239 0.02568 0.10721 -0.18455 0 -4 1 14053.40 528.10 166 -0.98270 0.98799 -0.17110 0.04439 -0.13786 0.21520 0 4 2 22509.80 923.20 187 -0.54707 0.55765 -0.55731 0.68399 0.58573 -0.43106 0 4 -2 22629.50 884.40 177 -0.99836 0.98778 0.00494 0.12177 -0.12519 -0.02949 0 -4 -2 23917.70 1053.50 12 0.96145 -0.97203 -0.27343 0.14672 0.09475 -0.24943 0 -4 -2 22801.30 916.30 176 -0.99832 0.98774 -0.00409 -0.12262 -0.12588 -0.02879 0 -4 -2 22612.20 869.70 199 -0.59639 0.58582 -0.66158 0.53490 0.41271 -0.56737 0 -4 2 16801.90 1195.40 157 -0.93820 0.94878 -0.33619 0.20948 -0.14616 0.30084 0 4 3 783.30 39.90 194 -0.57835 0.59422 -0.62014 0.74683 0.48924 -0.25725 0 4 -3 633.40 36.60 179 -0.99712 0.98125 0.05446 0.07225 -0.12086 -0.11115 0 -4 -3 686.10 37.70 21 0.90857 -0.92444 -0.41744 0.29074 0.07737 -0.30938 0 -4 -3 710.70 42.80 174 -0.99735 0.98149 -0.03997 -0.08673 -0.12878 -0.10324 0 -4 -3 785.30 51.80 209 -0.61877 0.60291 -0.72972 0.60304 0.24791 -0.47990 0 -4 3 702.20 36.20 144 -0.83703 0.85290 -0.54014 0.41343 -0.14438 0.37639 0 4 4 7177.90 276.10 197 -0.58950 0.61066 -0.64503 0.77172 0.44479 -0.13546 0 -4 -4 7503.40 292.30 31 0.81910 -0.84026 -0.57364 0.44693 0.05433 -0.36369 0 -4 -4 7387.70 348.80 170 -0.99132 0.97017 -0.11334 -0.01337 -0.13420 -0.17515 0 -4 -4 7437.20 294.40 216 -0.62275 0.60160 -0.76266 0.63597 0.13175 -0.44108 0 -4 4 7715.20 380.20 7 0.98154 -0.96038 -0.18772 0.06101 0.10374 0.20561 0 -4 4 7282.90 368.30 125 -0.62480 0.64595 -0.77507 0.64836 -0.13684 0.44619 0 4 5 1137.20 81.90 198 -0.59308 0.61953 -0.65376 0.78045 0.42829 -0.04163 0 -4 -5 1284.90 50.60 44 0.68157 -0.70801 -0.73145 0.60474 0.02557 -0.41226 0 -4 -5 1280.80 54.70 163 -0.97187 0.94543 -0.22338 0.09667 -0.14091 -0.24578 0 -4 -5 1023.70 75.00 222 -0.61960 0.59316 -0.78039 0.65370 0.04161 -0.42827 0 -4 5 1202.00 54.00 21 0.90869 -0.88225 -0.41719 0.29048 0.07740 0.30929 0 -4 5 1140.00 52.70 100 -0.22874 0.25518 -0.96949 0.84278 -0.10357 0.49026 0 4 6 9713.90 375.40 198 -0.59318 0.62491 -0.65398 0.78067 0.42785 0.03613 0 -4 -6 9910.10 335.70 58 0.48043 -0.51216 -0.87598 0.74927 -0.01012 -0.45391 0 -4 -6 9880.40 505.20 153 -0.91694 0.88521 -0.39091 0.26420 -0.14257 -0.32146 0 -4 -6 9836.70 444.00 226 -0.61301 0.58128 -0.79003 0.66334 -0.03358 -0.43041 0 -4 6 9607.40 385.30 222 -0.61924 0.65097 -0.78127 0.65458 0.03597 0.42802 0 4 7 481.40 82.10 198 -0.59108 0.62810 -0.64904 0.77573 0.43738 0.10393 0 -4 -7 567.60 31.30 77 0.17396 -0.21099 -0.98243 0.85572 -0.05557 -0.48580 0 -4 -7 655.80 32.20 139 -0.79118 0.75416 -0.60491 0.47820 -0.14393 -0.39744 0 -4 7 300.60 91.00 218 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136.10 209 -0.61769 0.51570 -0.72510 0.66175 0.26151 0.57818 -2 2 10 393.80 140.70 205 -0.61076 0.50349 -0.70088 0.76422 0.32580 0.43656 -2 -2 10 490.40 92.20 212 -0.62123 0.51396 -0.74321 0.67987 0.20535 0.55701 -2 2 9 1513.90 134.10 207 -0.61583 0.50328 -0.71779 0.78114 0.28197 0.40306 -2 -2 9 1760.20 121.20 215 -0.62273 0.51017 -0.75928 0.69593 0.14595 0.53908 -2 2 8 6573.90 340.80 210 -0.61948 0.50164 -0.73334 0.79669 0.23706 0.37063 -2 -2 8 6629.90 296.30 219 -0.62163 0.50378 -0.77327 0.70992 0.08225 0.52545 -2 2 7 9232.30 487.00 213 -0.62189 0.49876 -0.74743 0.81078 0.19058 0.33979 -2 -2 7 9525.70 404.80 223 -0.61759 0.49445 -0.78458 0.72124 0.01258 0.51779 -2 2 6 10569.20 410.40 216 -0.62276 0.49434 -0.76026 0.82361 0.14184 0.31119 2 -2 -6 10911.40 450.60 5 0.98869 -0.86025 -0.14439 0.08103 0.10796 -0.56104 -2 2 5 4767.60 183.10 163 -0.96859 0.83486 -0.23688 0.30024 -0.14164 0.51738 -2 2 5 4369.80 203.30 219 -0.62188 0.48816 -0.77184 0.83518 0.08960 0.28611 -2 -2 5 4524.10 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0.27907 -2 -2 2 40538.80 1948.50 76 0.17840 -0.32799 -0.98165 0.91829 -0.05504 0.19877 2 -2 -2 42663.20 1569.30 106 -0.32491 0.47450 -0.94134 0.87799 -0.11318 -0.03054 2 2 1 45605.80 1663.80 58 0.47075 -0.30529 -0.88117 0.94452 -0.01168 0.09998 -2 2 -1 44703.70 1848.10 111 -0.41579 0.25033 -0.90467 0.96803 -0.12140 0.03311 -2 -2 -1 43358.50 2133.40 70 0.28176 -0.44722 -0.95761 0.89426 -0.04052 -0.04778 2 -2 1 45832.00 1656.60 99 -0.21837 0.38383 -0.97191 0.90856 -0.10248 0.19077 2 -2 2 132275.60 5288.80 191 -0.56727 0.73800 -0.59711 0.53376 0.52703 -0.36142 2 2 3 41264.20 1519.40 51 0.58557 -0.40953 -0.80998 0.87333 0.00782 0.23515 -2 2 -3 42193.00 1682.70 113 -0.44834 0.27230 -0.88894 0.95230 -0.12412 -0.11885 -2 2 -3 42890.90 1643.20 223 -0.61833 0.44231 -0.78326 0.84661 0.02212 -0.26506 -2 -2 -3 41695.40 1825.60 76 0.18873 -0.36477 -0.97976 0.91641 -0.05366 -0.18931 -2 -2 -3 42747.00 1819.80 200 -0.59808 0.42206 -0.66601 0.60266 0.40385 -0.64680 2 -2 3 43952.00 1840.00 87 -0.00399 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1277.30 123.40 112 -0.42606 -0.23051 -0.89987 0.96322 -0.12229 -0.15354 -8 2 -3 1266.90 83.80 199 -0.59631 -0.06016 -0.66138 0.72473 0.41311 -0.68891 -8 -2 -3 1301.70 91.90 101 -0.24773 -0.40884 -0.96475 0.90139 -0.10557 -0.17026 -8 -2 -3 1155.80 86.20 187 -0.54295 -0.11353 -0.54952 0.48618 0.59639 -0.87219 8 -2 3 1394.60 97.00 69 0.30087 0.35569 -0.95187 0.88852 -0.03767 0.31350 8 2 4 1214.90 105.10 56 0.50714 0.15471 -0.86092 0.92427 -0.00557 0.35874 -8 2 -4 1233.20 123.30 113 -0.44738 -0.21448 -0.88943 0.95278 -0.12404 -0.22913 -8 2 -4 1166.80 72.00 208 -0.61760 -0.04417 -0.72484 0.78818 0.26231 -0.61544 -8 -2 -4 1414.50 132.30 102 -0.27239 -0.38946 -0.95800 0.89464 -0.10811 -0.24506 -8 -2 -4 1329.40 86.20 195 -0.58349 -0.07827 -0.63158 0.56823 0.46944 -0.82257 8 -2 4 1300.80 157.60 67 0.34195 0.31990 -0.93808 0.87473 -0.03187 0.38504 8 2 5 2354.00 174.00 53 0.54840 0.11874 -0.83543 0.89879 0.00137 0.42913 -8 2 -5 2327.00 164.50 115 -0.47673 -0.19041 -0.87400 0.93736 -0.12644 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