#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:31:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181173 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/52/2225283.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_2225283_Fobs loop_ _publ_author_name 'Reddy, Palakshi B.' 'Vijayakumar, V.' 'Sarveswari, S.' 'Narasimhamurthy, T.' 'Tiekink, Edward R. T.' _publ_section_title ; 1-[5-Acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone monohydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o658 _journal_page_last o659 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.112 _cell_angle_gamma 90.000 _cell_length_a 13.52360 _cell_length_b 10.3866 _cell_length_c 15.0939 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file hg2647Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pr41 R = 0.05 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.76 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status _refln_sint/lambda 1 0 0 8315.27 8448.08 5.71 o 0.03781 2 0 0 4452.11 4342.01 5.71 o 0.07563 3 0 0 17000.75 17119.73 183.61 o 0.11344 4 0 0 72773.09 68518.87 691.64 o 0.15126 5 0 0 14510.69 13654.87 120.82 o 0.18907 6 0 0 26995.87 28631.19 262.58 o 0.22689 7 0 0 211.65 302.53 4.76 o 0.26470 8 0 0 632.40 782.02 9.51 o 0.30251 9 0 0 2085.00 1973.12 23.78 o 0.34033 10 0 0 3624.30 3715.06 41.86 o 0.37814 11 0 0 27.97 0.95 9.51 o 0.41596 12 0 0 542.06 588.89 15.22 o 0.45377 13 0 0 169.10 223.57 10.46 o 0.49158 14 0 0 86.33 97.99 15.22 o 0.52940 15 0 0 221.55 210.25 13.32 o 0.56721 1 1 0 574.09 575.57 1.90 o 0.06121 2 1 0 1823.53 1979.78 19.03 o 0.08965 3 1 0 1602.36 1776.19 15.22 o 0.12323 4 1 0 11368.22 11930.06 76.11 o 0.15873 5 1 0 81.06 49.47 1.90 o 0.19510 6 1 0 38.89 65.64 1.90 o 0.23194 7 1 0 585.53 695.44 6.66 o 0.26904 8 1 0 3450.34 3624.68 28.54 o 0.30632 9 1 0 14.74 0.95 2.85 o 0.34372 10 1 0 503.30 482.34 6.66 o 0.38119 11 1 0 38.89 45.67 3.81 o 0.41873 12 1 0 196.38 195.98 6.66 o 0.45632 13 1 0 90.11 77.06 6.66 o 0.49394 14 1 0 283.05 254.96 8.56 o 0.53158 15 1 0 10.56 26.64 7.61 o 0.56925 0 2 0 9207.12 8459.50 114.16 o 0.09628 1 2 0 2365.39 2329.88 28.54 o 0.10344 2 2 0 378.96 334.88 0.95 o 0.12243 3 2 0 1265.62 1247.23 7.61 o 0.14879 4 2 0 1249.78 1120.70 8.56 o 0.17930 5 2 0 524.03 468.07 3.81 o 0.21217 6 2 0 1900.40 1837.08 12.37 o 0.24647 7 2 0 672.08 632.65 5.71 o 0.28166 8 2 0 101.25 110.36 2.85 o 0.31746 9 2 0 507.95 439.53 5.71 o 0.35368 10 2 0 247.88 251.16 4.76 o 0.39021 11 2 0 27.37 21.88 4.76 o 0.42695 12 2 0 28.08 21.88 4.76 o 0.46387 13 2 0 122.10 116.07 9.51 o 0.50092 14 2 0 22.96 23.78 6.66 o 0.53808 15 2 0 81.48 81.82 10.46 o 0.57533 1 3 0 6744.78 6564.39 45.67 o 0.14929 2 3 0 3854.28 3778.80 27.59 o 0.16302 3 3 0 1423.60 1443.21 11.42 o 0.18364 4 3 0 1741.01 1627.78 12.37 o 0.20913 5 3 0 5906.08 5829.94 42.81 o 0.23792 6 3 0 4.43 4.76 1.90 o 0.26895 7 3 0 1029.64 984.66 8.56 o 0.30153 8 3 0 2147.63 1992.15 16.17 o 0.33522 9 3 0 1458.91 1478.41 12.37 o 0.36970 10 3 0 375.42 363.42 7.61 o 0.40478 11 3 0 1185.91 1157.81 13.32 o 0.44031 12 3 0 56.86 64.69 4.76 o 0.47620 13 3 0 60.96 46.62 8.56 o 0.51236 14 3 0 346.04 361.52 15.22 o 0.54874 15 3 0 165.39 180.76 11.42 o 0.58531 0 4 0 126.16 120.82 5.71 o 0.19256 1 4 0 619.14 716.37 7.61 o 0.19623 2 4 0 1547.63 1643.95 10.46 o 0.20688 3 4 0 610.51 730.64 6.66 o 0.22349 4 4 0 28.80 47.57 2.85 o 0.24486 5 4 0 36.50 33.30 1.90 o 0.26986 6 4 0 1475.78 1562.13 13.32 o 0.29758 7 4 0 47.23 60.89 2.85 o 0.32733 8 4 0 320.55 323.46 5.71 o 0.35860 9 4 0 98.46 112.26 3.81 o 0.39103 10 4 0 29.77 28.54 4.76 o 0.42435 11 4 0 49.60 35.20 5.71 o 0.45836 12 4 0 90.06 94.18 7.61 o 0.49294 13 4 0 67.59 73.25 9.51 o 0.52795 14 4 0 0.95 1.90 9.51 o 0.56333 1 5 0 3656.91 3849.20 28.54 o 0.24365 2 5 0 391.34 547.03 5.71 o 0.25230 3 5 0 942.32 1076.94 9.51 o 0.26609 4 5 0 35.87 32.35 1.90 o 0.28428 5 5 0 1375.24 1417.53 13.32 o 0.30607 6 5 0 62.52 84.67 3.81 o 0.33077 7 5 0 122.15 118.92 3.81 o 0.35777 8 5 0 186.87 172.20 4.76 o 0.38659 9 5 0 169.74 148.41 7.61 o 0.41684 10 5 0 1.19 0.00 4.76 o 0.44825 11 5 0 200.60 203.59 9.51 o 0.48058 12 5 0 9.08 10.46 7.61 o 0.51365 13 5 0 6.66 5.71 10.46 o 0.54735 14 5 0 4.99 9.51 10.46 o 0.58155 0 6 0 632.00 548.93 7.61 o 0.28883 1 6 0 41.67 38.05 2.85 o 0.29130 2 6 0 210.08 230.23 3.81 o 0.29857 3 6 0 1266.09 1217.74 10.46 o 0.31031 4 6 0 57.09 44.71 2.85 o 0.32604 5 6 0 541.60 622.19 7.61 o 0.34521 6 6 0 98.26 84.67 3.81 o 0.36729 7 6 0 360.55 302.53 5.71 o 0.39178 8 6 0 49.83 76.11 6.66 o 0.41826 9 6 0 573.87 615.53 13.32 o 0.44637 10 6 0 63.96 56.13 6.66 o 0.47583 11 6 0 31.17 47.57 7.61 o 0.50640 12 6 0 31.82 47.57 8.56 o 0.53790 13 6 0 237.08 215.96 10.46 o 0.57016 1 7 0 251.97 239.74 3.81 o 0.33909 2 7 0 1.58 4.76 2.85 o 0.34536 3 7 0 123.99 121.77 2.85 o 0.35556 4 7 0 108.46 117.97 3.81 o 0.36936 5 7 0 511.90 497.56 6.66 o 0.38639 6 7 0 59.26 81.82 4.76 o 0.40624 7 7 0 57.76 47.57 4.76 o 0.42850 8 7 0 5.75 12.37 5.71 o 0.45284 9 7 0 430.26 365.32 11.42 o 0.47893 10 7 0 1.08 0.00 6.66 o 0.50650 11 7 0 65.71 62.79 8.56 o 0.53532 12 7 0 12.63 26.64 8.56 o 0.56521 0 8 0 362.75 446.19 8.56 o 0.38511 1 8 0 48.39 37.10 2.85 o 0.38696 2 8 0 0.24 0.00 2.85 o 0.39247 3 8 0 0.51 0.95 2.85 o 0.40147 4 8 0 164.82 186.47 5.71 o 0.41375 5 8 0 68.17 77.06 5.71 o 0.42902 6 8 0 5.70 20.93 4.76 o 0.44698 7 8 0 3.92 0.00 5.71 o 0.46731 8 8 0 0.28 0.00 6.66 o 0.48972 9 8 0 11.76 18.08 6.66 o 0.51394 10 8 0 16.94 19.98 8.56 o 0.53972 11 8 0 3.64 9.51 8.56 o 0.56686 1 9 0 22.67 21.88 2.85 o 0.43490 2 9 0 7.77 8.56 3.81 o 0.43980 3 9 0 31.15 19.03 4.76 o 0.44786 4 9 0 3.03 0.00 5.71 o 0.45890 5 9 0 65.47 61.84 6.66 o 0.47271 6 9 0 4.62 9.51 6.66 o 0.48906 7 9 0 3.51 0.00 6.66 o 0.50771 8 9 0 4.52 0.95 7.61 o 0.52841 9 9 0 43.00 33.30 11.42 o 0.55093 10 9 0 7.82 4.76 8.56 o 0.57506 0 10 0 25.49 24.74 5.71 o 0.48139 1 10 0 308.83 307.29 5.71 o 0.48287 2 10 0 6.94 0.95 4.76 o 0.48729 3 10 0 188.60 161.73 7.61 o 0.49458 4 10 0 193.59 217.86 12.37 o 0.50459 5 10 0 47.51 33.30 8.56 o 0.51719 6 10 0 8.93 3.81 8.56 o 0.53218 7 10 0 137.36 143.66 20.93 o 0.54936 8 10 0 103.71 92.28 10.46 o 0.56855 9 10 0 0.43 0.00 10.46 o 0.58954 1 11 0 0.03 0.00 5.71 o 0.53088 2 11 0 30.88 50.42 8.56 o 0.53490 3 11 0 8.26 3.81 8.56 o 0.54154 4 11 0 1.56 12.37 7.61 o 0.55071 5 11 0 4.91 3.81 9.51 o 0.56227 6 11 0 24.93 20.93 13.32 o 0.57609 7 11 0 1.91 6.66 10.46 o 0.59200 0 12 0 2.24 0.00 21.88 o 0.57767 1 12 0 32.49 37.10 16.17 o 0.57890 2 12 0 2.35 0.00 9.51 o 0.58260 3 12 0 6.14 1.90 11.42 o 0.58870 -15 1 1 71.99 87.53 8.56 o 0.56314 -14 1 1 497.34 503.27 16.17 o 0.52555 -13 1 1 218.13 190.27 10.46 o 0.48799 -12 1 1 273.39 306.34 8.56 o 0.45047 -11 1 1 1000.43 1011.30 12.37 o 0.41300 -10 1 1 1215.54 1095.97 10.46 o 0.37561 -9 1 1 119.49 143.66 3.81 o 0.33830 -8 1 1 3944.26 3912.94 31.39 o 0.30113 -7 1 1 505.34 410.04 5.71 o 0.26414 -6 1 1 1508.44 1460.34 13.32 o 0.22741 -5 1 1 2739.95 2587.70 15.22 o 0.19111 -4 1 1 15034.50 14542.49 108.46 o 0.15554 -3 1 1 3384.75 3747.41 14.27 o 0.12133 -2 1 1 885.52 618.38 1.90 o 0.09005 -1 1 1 8154.35 7957.18 7.61 o 0.06601 0 1 1 23076.72 22399.78 63.74 o 0.05887 1 1 1 1723.99 1779.99 65.64 o 0.07371 2 1 1 3701.23 3808.29 52.32 o 0.10129 3 1 1 123.74 135.09 2.85 o 0.13397 4 1 1 1708.57 1615.41 14.27 o 0.16880 5 1 1 7046.71 7195.14 62.79 o 0.20470 6 1 1 2923.59 3474.37 30.44 o 0.24118 7 1 1 520.30 417.65 4.76 o 0.27802 8 1 1 1886.69 1760.02 14.27 o 0.31509 9 1 1 320.69 392.91 8.56 o 0.35232 10 1 1 88.21 53.28 3.81 o 0.38966 11 1 1 1513.34 1446.07 14.27 o 0.42708 12 1 1 137.12 189.32 8.56 o 0.46457 13 1 1 194.21 140.80 6.66 o 0.50211 14 1 1 212.94 186.47 14.27 o 0.53968 15 1 1 268.47 292.07 15.22 o 0.57729 -15 2 1 151.45 166.49 11.42 o 0.56928 -14 2 1 81.16 58.98 7.61 o 0.53212 -13 2 1 465.54 465.22 10.46 o 0.49506 -12 2 1 345.27 352.00 9.51 o 0.45812 -11 2 1 19.86 22.83 3.81 o 0.42133 -10 2 1 11.94 19.03 3.81 o 0.38475 -9 2 1 3932.81 4056.60 30.44 o 0.34843 -8 2 1 681.40 563.21 6.66 o 0.31246 -7 2 1 7866.65 8217.85 58.03 o 0.27698 -6 2 1 588.75 617.43 4.76 o 0.24222 -5 2 1 4110.56 4038.52 26.64 o 0.20851 -4 2 1 11.39 3.81 0.95 o 0.17648 -3 2 1 27807.07 27843.46 159.83 o 0.14722 -2 2 1 1576.06 1614.46 15.22 o 0.12273 -1 2 1 6402.72 6734.68 47.57 o 0.10635 0 2 1 13454.88 13670.09 98.94 o 0.10207 1 2 1 17692.75 18095.82 120.82 o 0.11129 2 2 1 2445.32 2434.53 23.78 o 0.13120 3 2 1 5538.80 5753.83 44.71 o 0.15780 4 2 1 755.18 842.91 7.61 o 0.18827 5 2 1 236.03 182.66 2.85 o 0.22103 6 2 1 4582.60 5006.06 39.96 o 0.25519 7 2 1 3728.11 3706.50 29.49 o 0.29025 8 2 1 132.83 96.09 2.85 o 0.32593 9 2 1 740.96 702.10 7.61 o 0.36205 10 2 1 675.87 762.99 8.56 o 0.39848 11 2 1 190.85 203.59 4.76 o 0.43514 12 2 1 463.66 438.58 10.46 o 0.47199 13 2 1 363.56 403.38 17.12 o 0.50898 14 2 1 15.79 21.88 8.56 o 0.54608 15 2 1 35.87 39.01 10.46 o 0.58328 -15 3 1 8.65 12.37 6.66 o 0.57937 -14 3 1 30.56 34.25 9.51 o 0.54290 -13 3 1 33.50 39.01 5.71 o 0.50663 -12 3 1 121.18 108.46 5.71 o 0.47060 -11 3 1 56.22 65.64 4.76 o 0.43487 -10 3 1 158.56 140.80 4.76 o 0.39952 -9 3 1 12.28 10.46 2.85 o 0.36468 -8 3 1 644.03 586.04 5.71 o 0.33048 -7 3 1 248.83 286.36 3.81 o 0.29716 -6 3 1 303.54 293.02 3.81 o 0.26506 -5 3 1 6.13 0.00 1.90 o 0.23466 -4 3 1 352.61 335.83 4.76 o 0.20672 -3 3 1 439.24 427.16 4.76 o 0.18237 -2 3 1 131.22 116.07 1.90 o 0.16324 -1 3 1 666.45 599.36 5.71 o 0.15132 0 3 1 9.67 5.71 1.90 o 0.14834 1 3 1 413.49 550.84 6.66 o 0.15483 2 3 1 209.07 140.80 1.90 o 0.16970 3 3 1 0.03 0.00 0.95 o 0.19101 4 3 1 95.90 70.40 1.90 o 0.21687 5 3 1 242.15 274.94 3.81 o 0.24585 6 3 1 323.59 278.75 3.81 o 0.27696 7 3 1 21.10 11.42 2.85 o 0.30957 8 3 1 6.72 5.71 2.85 o 0.34325 9 3 1 65.57 86.57 3.81 o 0.37771 10 3 1 94.36 99.89 4.76 o 0.41276 11 3 1 9.62 6.66 4.76 o 0.44826 12 3 1 7.22 0.00 6.66 o 0.48411 13 3 1 1.19 0.00 7.61 o 0.52024 14 3 1 7.25 12.37 9.51 o 0.55659 15 3 1 1.40 4.76 10.46 o 0.59313 -15 4 1 66.79 69.45 11.42 o 0.59320 -14 4 1 5.12 12.37 12.37 o 0.55764 -13 4 1 226.47 199.79 7.61 o 0.52239 -12 4 1 218.90 248.31 7.61 o 0.48753 -11 4 1 121.71 118.92 4.76 o 0.45313 -10 4 1 17.13 12.37 3.81 o 0.41933 -9 4 1 1771.86 1672.49 21.88 o 0.38628 -8 4 1 1.29 5.71 2.85 o 0.35417 -7 4 1 354.88 362.47 4.76 o 0.32331 -6 4 1 739.46 649.78 6.66 o 0.29407 -5 4 1 3021.89 3022.47 21.88 o 0.26699 -4 4 1 2500.94 2337.49 18.08 o 0.24280 -3 4 1 2016.58 1866.57 14.27 o 0.22245 -2 4 1 821.87 670.71 5.71 o 0.20705 -1 4 1 45.73 90.38 2.85 o 0.19778 0 4 1 4988.08 4899.50 34.25 o 0.19551 1 4 1 442.77 408.13 3.81 o 0.20048 2 4 1 274.29 331.07 3.81 o 0.21218 3 4 1 1459.57 1256.75 9.51 o 0.22958 4 4 1 590.51 442.38 4.76 o 0.25150 5 4 1 15.84 15.22 1.90 o 0.27688 6 4 1 1490.89 1408.01 12.37 o 0.30484 7 4 1 1298.20 1297.66 12.37 o 0.33475 8 4 1 51.20 86.57 4.76 o 0.36612 9 4 1 20.88 16.17 3.81 o 0.39861 10 4 1 169.87 147.46 5.71 o 0.43196 11 4 1 28.93 22.83 5.71 o 0.46600 12 4 1 349.43 333.93 10.46 o 0.50058 13 4 1 130.53 119.87 10.46 o 0.53560 14 4 1 22.31 5.71 9.51 o 0.57098 -14 5 1 70.46 60.89 9.51 o 0.57604 -13 5 1 175.55 172.20 9.51 o 0.54199 -12 5 1 91.66 84.67 8.56 o 0.50847 -11 5 1 27.60 29.49 6.66 o 0.47559 -10 5 1 55.55 47.57 6.66 o 0.44351 -9 5 1 85.34 78.96 4.76 o 0.41239 -8 5 1 872.48 812.46 9.51 o 0.38249 -7 5 1 460.08 449.04 5.71 o 0.35410 -6 5 1 54.98 50.42 2.85 o 0.32762 -5 5 1 227.91 162.68 3.81 o 0.30355 -4 5 1 47.50 37.10 1.90 o 0.28251 -3 5 1 0.06 0.95 1.90 o 0.26521 -2 5 1 2612.07 2769.41 19.98 o 0.25244 -1 5 1 1026.93 877.15 6.66 o 0.24490 0 5 1 467.11 522.30 4.76 o 0.24307 1 5 1 50.90 21.88 1.90 o 0.24708 2 5 1 6793.05 7324.52 56.13 o 0.25666 3 5 1 865.33 857.18 7.61 o 0.27123 4 5 1 1875.88 1946.48 16.17 o 0.29002 5 5 1 130.85 134.14 3.81 o 0.31228 6 5 1 311.03 284.46 5.71 o 0.33732 7 5 1 314.90 348.20 5.71 o 0.36457 8 5 1 2101.29 2087.28 21.88 o 0.39357 9 5 1 482.31 431.92 8.56 o 0.42396 10 5 1 64.81 71.35 7.61 o 0.45547 11 5 1 366.54 363.42 10.46 o 0.48787 12 5 1 32.80 29.49 7.61 o 0.52100 13 5 1 1.35 0.00 9.51 o 0.55473 14 5 1 79.74 108.46 11.42 o 0.58896 -13 6 1 11.41 4.76 8.56 o 0.56501 -12 6 1 1.06 9.51 10.46 o 0.53294 -11 6 1 89.97 82.77 8.56 o 0.50168 -10 6 1 14.62 6.66 5.71 o 0.47137 -9 6 1 5.56 10.46 5.71 o 0.44222 -8 6 1 2.03 4.76 4.76 o 0.41447 -7 6 1 155.24 163.63 4.76 o 0.38843 -6 6 1 101.01 92.28 2.85 o 0.36445 -5 6 1 1.07 0.95 1.90 o 0.34298 -4 6 1 0.03 0.00 1.90 o 0.32450 -3 6 1 46.31 52.32 2.85 o 0.30956 -2 6 1 316.32 348.20 3.81 o 0.29869 -1 6 1 94.39 91.33 2.85 o 0.29234 0 6 1 147.72 175.05 2.85 o 0.29081 1 6 1 5.45 6.66 1.90 o 0.29418 2 6 1 0.45 0.00 2.85 o 0.30227 3 6 1 12.62 7.61 2.85 o 0.31473 4 6 1 345.61 380.54 5.71 o 0.33106 5 6 1 67.96 67.55 3.81 o 0.35073 6 6 1 6.89 1.90 3.81 o 0.37320 7 6 1 1.35 0.00 3.81 o 0.39800 8 6 1 88.93 118.92 5.71 o 0.42472 9 6 1 53.32 59.94 5.71 o 0.45303 10 6 1 32.83 33.30 6.66 o 0.48264 11 6 1 2.56 0.00 6.66 o 0.51333 12 6 1 1.33 2.85 8.56 o 0.54491 13 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