#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/41/2214174.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_2214174_Fobs loop_ _publ_author_name 'Shilova, Ekaterina A.' 'Bougdid, Lahoussine' 'P\`epe, G\'erard' 'Moustrou, Corinne' _publ_section_title ; 6-Bromo-2,2-diphenyl-2H-1-benzopyran ; _journal_coeditor_code DN3053 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3340 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.461(3) _cell_angle_beta 79.150(3) _cell_angle_gamma 75.594(3) _cell_length_a 8.9633(4) _cell_length_b 9.4284(4) _cell_length_c 10.5524(5) _cell_volume 817.368(65) _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _[local]_cod_data_source_file dn3053Isup2.hkl _[local]_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 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0.82960 -0.21058 -0.40853 0 1 10 -0.50 41.20 473 0.87399 -0.97788 -0.22455 0.11537 0.36445 0.32585 0 -1 -10 -27.10 87.10 69 0.64202 -0.53817 -0.77762 0.88728 -0.25060 -0.43955 0 -1 -10 7.50 87.90 142 0.09346 0.01040 0.94438 -0.83511 -0.44591 -0.24395 0 -1 -10 16.10 91.40 396 0.39090 -0.28725 -0.86249 0.97201 -0.24087 -0.44912 0 1 11 1954.00 113.90 477 0.85188 -0.96450 -0.17968 0.05150 0.39267 0.36881 0 -1 -11 2891.60 200.90 66 0.64318 -0.53060 -0.75195 0.88065 -0.29644 -0.46488 0 -1 -11 2676.70 185.30 144 0.10027 0.01232 0.93799 -0.80972 -0.47066 -0.29034 0 -1 -11 3135.50 152.80 393 0.40027 -0.28791 -0.83654 0.96509 -0.28761 -0.47354 0 1 12 628.70 77.10 481 0.82381 -0.94516 -0.12804 -0.01914 0.42149 0.41118 0 -1 -12 488.30 108.20 64 0.64380 -0.52249 -0.72459 0.87234 -0.34073 -0.49176 0 -1 -12 728.60 110.60 390 0.40801 -0.28694 -0.80929 0.95687 -0.33262 -0.49969 0 -1 -13 2212.30 174.90 61 0.64286 -0.51282 -0.69603 0.86283 -0.38379 -0.51988 0 -1 -13 2261.00 176.20 388 0.41567 -0.28589 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-0.58219 0.91515 -0.53072 -0.15309 0 2 -9 1884.20 120.80 123 0.01110 0.03433 0.96314 -0.63065 -0.14073 -0.54268 0 2 -9 1515.40 106.80 242 0.78902 -0.74354 0.43946 -0.10677 -0.27295 -0.41078 0 2 -9 1800.00 112.60 376 0.43503 -0.38978 -0.64376 0.97659 -0.54620 -0.13744 0 -2 9 1527.10 145.20 93 0.56909 -0.61451 -0.92112 0.58816 0.15158 0.53223 0 -2 9 1441.80 93.00 466 0.90755 -0.95290 -0.31070 -0.02197 0.30549 0.37834 0 2 -8 2684.90 181.90 52 0.62903 -0.59234 -0.59246 0.90638 -0.51895 -0.09369 0 2 -8 2479.10 131.80 120 -0.00520 0.04191 0.95518 -0.64169 -0.07960 -0.53267 0 2 -8 2355.30 129.40 237 0.83694 -0.80019 0.36369 -0.05001 -0.24756 -0.36500 0 2 -8 2575.10 131.00 377 0.43370 -0.39716 -0.65320 0.96700 -0.53614 -0.07634 0 -2 8 2578.80 161.50 89 0.58615 -0.62284 -0.90926 0.59534 0.09287 0.51977 0 -2 8 2207.20 119.90 459 0.92857 -0.96520 -0.39766 0.08399 0.23796 0.37468 0 2 -7 14006.20 577.40 53 0.63013 -0.60217 -0.59797 0.89284 -0.51244 -0.02902 0 2 -7 13904.30 480.50 116 -0.02299 0.05097 0.94235 -0.64786 -0.01275 -0.52838 0 2 -7 11511.30 622.10 233 0.87531 -0.84730 0.29289 0.00179 -0.22347 -0.31791 0 2 -7 13805.90 577.70 377 0.43335 -0.40552 -0.65731 0.95207 -0.53165 -0.00967 0 -2 7 13812.30 822.80 85 0.60170 -0.62966 -0.89306 0.59819 0.02895 0.51251 0 -2 7 14223.30 680.30 411 0.32816 -0.35599 -0.96170 0.66693 0.00655 0.53477 0 -2 7 11106.70 678.90 451 0.93403 -0.96192 -0.48249 0.18783 0.16200 0.37946 0 2 -6 216.00 60.20 53 0.63001 -0.61077 -0.59727 0.87309 -0.51326 0.04298 0 2 -6 194.30 45.00 112 -0.04271 0.06196 0.92290 -0.64741 0.06203 -0.53201 0 2 -6 149.80 41.20 229 0.90549 -0.88622 0.22796 0.04771 -0.20099 -0.26922 0 2 -6 203.60 66.00 377 0.43360 -0.41448 -0.65438 0.93011 -0.53486 0.06470 0 -2 6 219.90 53.40 81 0.61664 -0.63587 -0.87048 0.59465 -0.04199 0.51227 0 -2 6 261.20 51.00 406 0.34787 -0.36700 -0.93852 0.66278 -0.06788 0.53804 0 -2 6 347.40 33.90 442 0.91891 -0.93808 -0.56812 0.29245 0.07229 0.39799 0 2 -5 3501.70 185.30 52 0.62810 -0.61760 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0.58416 -0.55976 -0.41995 0.23935 -0.69105 0.80546 0 -2 1 50618.80 2761.70 207 0.99452 -0.97011 -0.14263 -0.03802 -0.06162 0.17595 0 -2 1 61901.50 3155.10 362 0.43588 -0.41146 -0.43696 0.25637 -0.72987 0.84423 0 -2 1 54295.70 3348.50 499 0.63914 -0.61466 0.11876 -0.29942 0.53197 -0.41764 0 2 0 140.70 37.00 8 0.35605 -0.38918 0.08078 0.08078 -0.96237 0.91914 0 2 0 99.20 21.00 220 0.95732 -0.99047 0.08082 0.08082 -0.14722 0.10406 0 2 0 151.00 35.40 332 0.35001 -0.38314 0.08078 0.08078 -0.96361 0.92040 0 2 0 95.30 11.90 497 0.67209 -0.70530 0.08083 0.08083 0.51896 -0.56211 0 -2 0 204.20 38.30 18 0.44336 -0.41023 -0.08078 -0.08078 -0.90564 0.94887 0 -2 0 123.60 17.30 211 0.98918 -0.95604 -0.08082 -0.08082 -0.08551 0.12867 0 -2 0 209.70 36.50 341 0.38807 -0.35494 -0.08078 -0.08078 -0.91937 0.96257 0 -2 0 70.80 13.80 484 0.79442 -0.76122 -0.08083 -0.08083 0.44680 -0.40365 0 2 1 20901.00 836.60 188 0.24041 -0.28227 0.49526 -0.35278 -0.94843 0.97644 0 2 1 17190.00 1036.10 225 0.93423 -0.97612 0.15428 -0.01164 -0.17439 0.20241 0 2 1 19148.80 1016.60 482 0.81422 -0.85616 -0.11193 0.25459 0.43017 -0.40213 0 -2 -1 20373.30 1018.30 198 0.25383 -0.21197 0.35515 -0.49763 -0.98182 0.95381 0 -2 -1 16649.80 973.20 214 0.98219 -0.94031 -0.03151 -0.11113 -0.10442 0.07641 0 -2 -1 22052.60 1064.60 316 0.26255 -0.22071 0.35436 -0.49688 -0.98028 0.95233 0 -2 -1 19223.00 1328.00 472 0.87865 -0.83671 -0.23504 0.09238 0.35774 -0.38578 0 2 2 1507.40 67.10 166 0.18326 -0.23385 0.77868 -0.65521 -0.76408 0.86323 0 2 2 1423.40 108.40 234 0.86829 -0.91892 0.30670 -0.18307 -0.22848 0.32766 0 2 2 1378.80 71.80 474 0.87138 -0.92204 -0.21860 0.34225 0.36801 -0.26878 0 -2 -2 1680.10 84.60 176 0.21441 -0.16382 0.65885 -0.78233 -0.86737 0.76821 0 -2 -2 1176.90 69.90 215 0.97724 -0.92662 -0.00372 -0.11991 -0.11556 0.01637 0 -2 -2 1377.90 81.80 463 0.91852 -0.86785 -0.34933 0.22567 0.27682 -0.37605 0 2 4 3051.70 135.00 139 0.07969 -0.14774 0.95474 -0.86927 -0.39679 0.63823 0 2 4 3039.80 150.90 290 0.07780 -0.14589 0.95523 -0.86961 -0.39726 0.63880 0 2 4 3120.90 179.60 467 0.90339 -0.97151 -0.29851 0.38416 0.31458 -0.07298 0 -2 -4 3512.50 187.30 155 0.14696 -0.07891 0.86947 -0.95494 -0.63835 0.39691 0 -2 -4 2760.50 168.70 449 0.93252 -0.86440 -0.50384 0.41819 0.14092 -0.38253 0 2 6 8291.30 344.60 125 0.01685 -0.10235 0.96537 -0.91790 -0.16436 0.54808 0 2 6 7687.30 519.10 467 0.90357 -0.98916 -0.29906 0.34671 0.31419 0.06978 0 -2 -6 8259.90 356.80 92 0.56988 -0.48437 -0.92061 0.87332 0.14741 -0.53124 0 -2 -6 8697.00 390.80 149 0.12127 -0.03576 0.91295 -0.96042 -0.54621 0.16248 0 -2 -6 7857.10 346.40 438 0.90362 -0.81804 -0.60466 0.55701 0.02784 -0.41182 0 2 7 25573.80 983.20 120 -0.00575 -0.08849 0.95485 -0.92639 -0.07757 0.53243 0 2 7 24286.20 1390.80 468 0.89842 -0.99273 -0.28470 0.31334 0.32458 0.13058 0 -2 -7 26424.60 1030.90 87 0.59440 -0.50017 -0.90144 0.87320 0.06022 -0.51523 0 -2 -7 26809.60 1172.70 148 0.11666 -0.02242 0.91908 -0.94754 -0.53006 0.07520 0 -2 -7 23841.40 935.30 433 0.87950 -0.78518 -0.64270 0.61406 -0.02373 -0.43143 0 2 8 6788.90 318.40 115 -0.02562 -0.07735 0.93993 -0.93047 -0.00233 0.52834 0 2 8 5634.50 300.60 470 0.89036 -0.99340 -0.26257 0.27221 0.33908 0.18727 0 -2 -8 7313.50 307.10 83 0.61169 -0.50872 -0.87945 0.87025 -0.01487 -0.51131 0 -2 -8 6787.00 337.30 147 0.11556 -0.01259 0.92065 -0.93012 -0.52556 -0.00045 0 -2 -8 6936.00 264.30 411 0.32751 -0.22471 -0.96230 0.95299 0.00874 -0.53481 0 -2 -8 6508.50 286.50 428 0.85018 -0.74714 -0.67441 0.66477 -0.07311 -0.45324 0 2 9 2558.60 167.30 111 -0.04264 -0.06906 0.92188 -0.93142 0.06488 0.53228 0 2 9 2053.60 143.00 472 0.87906 -0.99083 -0.23597 0.22662 0.35713 0.24041 0 -2 -9 2848.50 146.40 79 0.62341 -0.51172 -0.85603 0.86587 -0.08154 -0.51581 0 -2 -9 2589.40 154.90 147 0.11658 -0.00488 0.91933 -0.90980 -0.52923 -0.06793 0 -2 -9 2364.30 123.20 407 0.34635 -0.23484 -0.94120 0.95091 -0.05996 -0.53727 0 -2 -9 2367.20 142.80 423 0.81555 -0.70378 -0.70117 0.71053 -0.12067 -0.47687 0 2 10 2561.30 139.40 108 -0.05938 -0.06105 0.90188 -0.93042 0.12620 0.54209 0 2 10 2373.50 151.20 475 0.86430 -0.98479 -0.20364 0.17528 0.37739 0.29134 0 -2 -10 2995.30 157.40 75 0.63226 -0.51184 -0.83086 0.85975 -0.14240 -0.52614 0 -2 -10 2730.90 189.30 148 0.11910 0.00133 0.91584 -0.88730 -0.53878 -0.12951 0 -2 -10 2824.80 159.20 403 0.36323 -0.24302 -0.91775 0.94649 -0.12257 -0.54582 0 -2 -10 2885.80 140.50 419 0.77561 -0.65511 -0.72331 0.75167 -0.16689 -0.50183 0 2 11 -29.70 60.60 478 0.84557 -0.97480 -0.16709 0.11974 0.39956 0.34035 0 -2 -11 53.50 77.50 72 0.63838 -0.50923 -0.80440 0.85233 -0.19892 -0.54079 0 -2 -11 18.50 89.90 149 0.12308 0.00608 0.91040 -0.86286 -0.55267 -0.18677 0 -2 -11 21.90 85.60 400 0.37731 -0.24839 -0.89247 0.94024 -0.18064 -0.55891 0 -2 -11 88.70 71.20 414 0.73122 -0.60199 -0.73999 0.78735 -0.21230 -0.52761 0 2 12 949.10 98.30 481 0.82220 -0.96016 -0.12532 0.05896 0.42299 0.38811 0 -2 -12 1736.00 152.00 69 0.64211 -0.50423 -0.77675 0.84373 -0.25218 -0.55870 0 -2 -12 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