#------------------------------------------------------------------------------ #$Date: 2011-08-08 08:56:15 +0300 (Mon, 08 Aug 2011) $ #$Revision: 23417 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230816.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_2230816_Fobs loop_ _publ_author_name 'Selvanayagam, S.' 'Sridhar, B.' 'Saravanan, P.' 'Raghunathan, R.' _publ_section_title ; 1''-Benzyl-1'-methyl-4'-(naphthalen-1-yl)naphthalene-2-spiro-3'-pyrrolidine-2'-spiro-3''-indoline-1,2''-dione ; _journal_coeditor_code NG5180 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1678 _journal_page_last o1679 _journal_volume 67 _journal_year 2011 _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 110.057 _cell_angle_gamma 90.000 _cell_length_a 12.60840 _cell_length_b 14.3751 _cell_length_c 17.4021 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file ng5180Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AI64m in P2(1)/c ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.15 _shelx_f_squared_multiplier 0.010 #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 198974.36 216418.45 2920.63 o 0.04222 2 0 0 4755203.00 4389897.00 68050.60 o 0.08443 3 0 0 211419.88 223720.02 3115.34 o 0.12665 4 0 0 268931.22 254483.98 3602.11 o 0.16887 5 0 0 10386.90 10708.96 486.77 o 0.21108 6 0 0 555311.75 566017.50 7788.34 o 0.25330 7 0 0 37792.15 34268.69 973.54 o 0.29552 8 0 0 16824.32 17523.76 778.83 o 0.33773 9 0 0 3745.09 4283.59 486.77 o 0.37995 10 0 0 1604.46 2433.86 486.77 o 0.42216 11 0 0 111.00 0.00 389.42 o 0.46438 12 0 0 204.53 194.71 681.48 o 0.50660 13 0 0 271.76 1168.25 486.77 o 0.54881 14 0 0 509.89 1752.38 584.13 o 0.59103 15 0 0 7.81 876.19 584.13 o 0.63325 1 1 0 2756518.25 2742565.75 53058.05 o 0.05470 2 1 0 375868.25 355635.00 3115.34 o 0.09132 3 1 0 603293.94 596878.75 5646.54 o 0.13134 4 1 0 57547.50 46924.74 584.13 o 0.17241 5 1 0 28481.57 29206.27 486.77 o 0.21393 6 1 0 2337.73 2141.79 194.71 o 0.25568 7 1 0 6565.93 6912.15 389.42 o 0.29756 8 1 0 26.94 0.00 194.71 o 0.33952 9 1 0 24072.79 21612.64 584.13 o 0.38154 10 1 0 24608.86 23949.14 778.83 o 0.42359 11 1 0 1449.23 2044.44 292.06 o 0.46568 12 1 0 3942.66 4478.29 486.77 o 0.50779 13 1 0 252.63 1070.90 389.42 o 0.54991 14 1 0 75.79 1460.31 389.42 o 0.59205 15 1 0 55.43 486.77 389.42 o 0.63420 0 2 0 20258.21 22683.54 389.42 o 0.06956 1 2 0 314089.22 309391.72 2725.92 o 0.08137 2 2 0 58180.79 62306.71 681.48 o 0.10940 3 2 0 3221.78 2725.92 97.35 o 0.14450 4 2 0 66877.55 62696.13 681.48 o 0.18263 5 2 0 123587.94 127534.03 1265.60 o 0.22225 6 2 0 47566.13 48871.82 681.48 o 0.26268 7 2 0 20059.73 22099.41 584.13 o 0.30359 8 2 0 22138.92 19665.55 584.13 o 0.34482 9 2 0 21236.93 20249.68 584.13 o 0.38626 10 2 0 116.46 0.00 194.71 o 0.42786 11 2 0 17641.08 15284.61 681.48 o 0.46956 12 2 0 861.16 973.54 389.42 o 0.51135 13 2 0 0.72 97.35 292.06 o 0.55321 14 2 0 286.48 1168.25 389.42 o 0.59511 15 2 0 4225.58 4770.36 584.13 o 0.63706 1 3 0 928653.88 969842.75 7788.34 o 0.11256 2 3 0 4362.77 2628.56 97.35 o 0.13423 3 3 0 91.65 97.35 97.35 o 0.16410 4 3 0 675465.75 682453.06 5938.61 o 0.19850 5 3 0 8897.36 7593.63 292.06 o 0.23547 6 3 0 32360.13 34852.81 486.77 o 0.27395 7 3 0 168031.33 164041.88 1947.08 o 0.31340 8 3 0 1475.44 1362.96 292.06 o 0.35348 9 3 0 1550.87 1070.90 292.06 o 0.39402 10 3 0 7132.48 7496.28 486.77 o 0.43487 11 3 0 11716.92 11098.38 584.13 o 0.47596 12 3 0 8384.05 9735.42 681.48 o 0.51723 13 3 0 281.88 389.42 389.42 o 0.55865 14 3 0 5684.19 7301.57 681.48 o 0.60017 15 3 0 11.85 486.77 486.77 o 0.64179 0 4 0 765391.06 759070.94 8664.53 o 0.13913 1 4 0 7343.11 9735.42 194.71 o 0.14539 2 4 0 9427.20 10514.26 194.71 o 0.16274 3 4 0 127680.29 123445.16 1265.60 o 0.18814 4 4 0 61620.93 64059.08 973.54 o 0.21880 5 4 0 27476.89 26967.12 584.13 o 0.25281 6 4 0 1149.65 1070.90 194.71 o 0.28899 7 4 0 10513.30 10416.90 389.42 o 0.32663 8 4 0 21213.48 20152.33 681.48 o 0.36527 9 4 0 16567.47 14311.07 681.48 o 0.40462 10 4 0 8999.80 8372.46 584.13 o 0.44450 11 4 0 4380.47 4283.59 486.77 o 0.48477 12 4 0 2507.24 3310.04 486.77 o 0.52536 13 4 0 3144.35 3699.46 486.77 o 0.56617 14 4 0 2307.72 2920.63 584.13 o 0.60719 15 4 0 1405.64 1752.38 681.48 o 0.64835 1 5 0 59692.04 61041.10 681.48 o 0.17896 2 5 0 11955.11 10027.49 194.71 o 0.19332 3 5 0 53956.30 62988.18 681.48 o 0.21514 4 5 0 937.83 1460.31 194.71 o 0.24241 5 5 0 14123.77 14311.07 389.42 o 0.27350 6 5 0 26.42 0.00 97.35 o 0.30725 7 5 0 113.38 97.35 194.71 o 0.34289 8 5 0 1239.63 1752.38 389.42 o 0.37988 9 5 0 3550.92 3017.98 389.42 o 0.41786 10 5 0 43.25 194.71 292.06 o 0.45658 11 5 0 3846.72 3602.11 486.77 o 0.49588 12 5 0 30.57 0.00 389.42 o 0.53562 13 5 0 4006.88 5257.13 681.48 o 0.57571 14 5 0 409.96 1168.25 486.77 o 0.61609 0 6 0 5524.27 7301.57 389.42 o 0.20869 1 6 0 276470.00 287584.41 2531.21 o 0.21292 2 6 0 7332.06 8080.40 292.06 o 0.22513 3 6 0 6858.21 5841.25 194.71 o 0.24412 4 6 0 130526.23 136198.56 2141.79 o 0.26846 5 6 0 24700.85 25117.39 486.77 o 0.29683 6 6 0 12410.60 13045.47 389.42 o 0.32820 7 6 0 11758.00 10708.96 584.13 o 0.36178 8 6 0 54889.50 53058.05 1168.25 o 0.39701 9 6 0 32630.85 31348.06 876.19 o 0.43349 10 6 0 0.03 194.71 292.06 o 0.47093 11 6 0 4201.32 5257.13 584.13 o 0.50912 12 6 0 204.42 681.48 389.42 o 0.54790 13 6 0 208.52 876.19 389.42 o 0.58715 14 6 0 66.11 486.77 486.77 o 0.62679 1 7 0 1205.66 2628.56 194.71 o 0.24711 2 7 0 101883.03 104071.66 1168.25 o 0.25770 3 7 0 9808.20 9735.42 292.06 o 0.27445 4 7 0 58680.20 52473.92 1070.90 o 0.29630 5 7 0 1940.90 1168.25 194.71 o 0.32224 6 7 0 5992.47 6717.44 389.42 o 0.35134 7 7 0 72512.47 69121.50 1168.25 o 0.38290 8 7 0 58879.96 50916.26 1362.96 o 0.41635 9 7 0 5074.57 5354.48 486.77 o 0.45127 10 7 0 4369.57 4965.07 584.13 o 0.48734 11 7 0 27009.41 26090.93 1655.02 o 0.52434 12 7 0 923.90 1362.96 486.77 o 0.56207 13 7 0 1136.16 1557.67 486.77 o 0.60040 14 7 0 7.58 0.00 486.77 o 0.63922 0 8 0 54257.86 55102.49 973.54 o 0.27826 1 8 0 12769.02 14408.43 389.42 o 0.28144 2 8 0 54687.90 53350.12 681.48 o 0.29079 3 8 0 44567.14 43030.57 778.83 o 0.30573 4 8 0 15222.20 15576.68 486.77 o 0.32549 5 8 0 2307.49 2336.50 292.06 o 0.34926 6 8 0 3958.59 3602.11 292.06 o 0.37628 7 8 0 34018.95 29790.39 778.83 o 0.40590 8 8 0 29197.52 27161.83 973.54 o 0.43760 9 8 0 18276.00 17718.47 1460.31 o 0.47094 10 8 0 2576.95 3115.34 584.13 o 0.50562 11 8 0 6549.63 6133.32 681.48 o 0.54137 12 8 0 1814.01 3407.40 584.13 o 0.57799 13 8 0 47.02 292.06 486.77 o 0.61532 1 9 0 99075.39 102806.07 1168.25 o 0.31588 2 9 0 42495.68 41570.26 681.48 o 0.32423 3 9 0 5455.11 4867.71 292.06 o 0.33769 4 9 0 6046.37 6814.80 389.42 o 0.35568 5 9 0 5653.10 5549.19 389.42 o 0.37756 6 9 0 114866.10 105726.70 1849.73 o 0.40268 7 9 0 45528.88 39720.53 1265.60 o 0.43049 8 9 0 61520.85 53350.12 1849.73 o 0.46050 9 9 0 3.55 292.06 389.42 o 0.49230 10 9 0 1.90 194.71 486.77 o 0.52556 11 9 0 0.81 584.13 389.42 o 0.56004 12 9 0 267.57 194.71 389.42 o 0.59551 13 9 0 236.89 1265.60 584.13 o 0.63182 0 10 0 389606.63 367804.28 30082.46 o 0.34782 1 10 0 102675.55 96380.68 2920.63 o 0.35038 2 10 0 1615.60 1557.67 292.06 o 0.35792 3 10 0 2858.59 2141.79 292.06 o 0.37016 4 10 0 17991.78 15479.32 584.13 o 0.38665 5 10 0 14796.51 14505.78 876.19 o 0.40686 6 10 0 10176.33 9151.30 486.77 o 0.43028 7 10 0 2045.21 2531.21 389.42 o 0.45641 8 10 0 3640.21 3602.11 584.13 o 0.48481 9 10 0 5341.05 6133.32 778.83 o 0.51511 10 10 0 409.25 0.00 486.77 o 0.54700 11 10 0 21.70 681.48 778.83 o 0.58020 12 10 0 33.84 97.35 486.77 o 0.61451 13 10 0 746.72 1460.31 973.54 o 0.64975 1 11 0 38754.41 39331.11 876.19 o 0.38493 2 11 0 3481.78 3504.75 389.42 o 0.39181 3 11 0 13200.42 12363.99 584.13 o 0.40302 4 11 0 89519.57 79246.35 1362.96 o 0.41821 5 11 0 25771.70 22780.89 778.83 o 0.43697 6 11 0 3322.67 3991.52 389.42 o 0.45885 7 11 0 18946.51 16160.80 778.83 o 0.48344 8 11 0 57.57 0.00 292.06 o 0.51034 9 11 0 1026.23 292.06 389.42 o 0.53921 10 11 0 137.76 584.13 486.77 o 0.56975 11 11 0 373.29 1070.90 681.48 o 0.60170 12 11 0 23.80 0.00 486.77 o 0.63485 0 12 0 982.31 1168.25 486.77 o 0.41739 1 12 0 9467.88 7885.69 584.13 o 0.41952 2 12 0 3.96 97.35 292.06 o 0.42584 3 12 0 16807.70 15966.09 681.48 o 0.43618 4 12 0 2754.67 1752.38 389.42 o 0.45025 5 12 0 60.68 0.00 292.06 o 0.46773 6 12 0 1617.56 2044.44 389.42 o 0.48823 7 12 0 4181.42 4575.65 486.77 o 0.51141 8 12 0 0.14 0.00 292.06 o 0.53691 9 12 0 2790.79 1947.08 486.77 o 0.56442 10 12 0 47.43 876.19 486.77 o 0.59366 11 12 0 5.53 0.00 486.77 o 0.62439 1 13 0 151.97 584.13 389.42 o 0.45414 2 13 0 6645.71 4770.36 486.77 o 0.45999 3 13 0 6902.61 7106.86 584.13 o 0.46957 4 13 0 52.69 0.00 292.06 o 0.48267 5 13 0 98.88 486.77 292.06 o 0.49901 6 13 0 10801.29 12363.99 681.48 o 0.51828 7 13 0 2401.82 3017.98 584.13 o 0.54017 8 13 0 3687.30 3602.11 486.77 o 0.56438 9 13 0 832.54 2044.44 584.13 o 0.59061 10 13 0 28.86 1460.31 486.77 o 0.61861 11 13 0 449.77 389.42 681.48 o 0.64816 0 14 0 23581.64 20931.16 1849.73 o 0.48695 1 14 0 926.37 584.13 389.42 o 0.48878 2 14 0 1199.58 1070.90 389.42 o 0.49422 3 14 0 1558.79 1752.38 389.42 o 0.50315 4 14 0 568.62 194.71 389.42 o 0.51540 5 14 0 637.50 194.71 389.42 o 0.53073 6 14 0 250.59 876.19 486.77 o 0.54889 7 14 0 4235.75 5646.54 584.13 o 0.56961 8 14 0 1598.74 1849.73 486.77 o 0.59261 9 14 0 1174.23 2239.15 778.83 o 0.61764 10 14 0 357.36 97.35 681.48 o 0.64447 1 15 0 2802.40 2725.92 584.13 o 0.52344 2 15 0 1657.70 1070.90 486.77 o 0.52852 3 15 0 1981.22 2141.79 486.77 o 0.53689 4 15 0 175.77 0.00 389.42 o 0.54838 5 15 0 6200.29 5549.19 681.48 o 0.56282 6 15 0 365.84 778.83 486.77 o 0.57997 7 15 0 12.34 194.71 486.77 o 0.59961 8 15 0 765.25 389.42 584.13 o 0.62151 9 15 0 230.70 1362.96 778.83 o 0.64542 0 16 0 4873.11 4478.29 876.19 o 0.55652 1 16 0 369.45 973.54 486.77 o 0.55812 2 16 0 1193.08 1752.38 486.77 o 0.56289 3 16 0 37.45 292.06 389.42 o 0.57075 4 16 0 4541.23 5354.48 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