#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:08:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/48/2204820.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_2204820_Fobs loop_ _publ_author_name 'Selvanayagam, S.' 'Velmurugan, D.' 'Ravikumar, K.' 'Jayashankaran, J.' 'Durga, R. Rathna' 'Raghunathan, R.' _publ_section_title ; 1'-Methyl-2''-phenylcyclohexane-1-spiro-4'-[acenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-4''(5''H)-[1,3]oxazole]-2,5''-dione ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2216 _journal_page_last o2218 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 114.049 _cell_angle_beta 103.946 _cell_angle_gamma 92.633 _cell_length_a 9.8626 _cell_length_b 10.4697 _cell_length_c 12.5629 _exptl_crystal_F_000 476.00 _reflns_d_resolution_high 0.7571 _cod_data_source_file wn6300Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NY21m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 134.28 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h 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72.76 2.76 o 10 1 0 46.34 47.40 2.20 o 11 1 0 9.93 10.34 1.10 o 12 1 0 18.29 22.60 1.65 o -11 2 0 15.51 21.50 1.38 o -10 2 0 19.44 19.15 1.38 o -9 2 0 5.10 6.06 0.83 o -8 2 0 0.04 0.69 0.55 o -7 2 0 2.13 2.89 0.55 o -6 2 0 1.79 0.41 0.19 o -5 2 0 194.02 215.33 3.70 o -4 2 0 169.95 177.36 3.02 o -3 2 0 305.49 347.09 5.70 o -2 2 0 424.14 420.19 6.87 o -1 2 0 6547.94 6302.93 144.28 o 0 2 0 38.35 27.36 0.58 o 1 2 0 2258.73 2356.38 30.84 o 2 2 0 195.93 197.65 2.73 o 3 2 0 399.91 443.62 5.97 o 4 2 0 859.12 947.96 15.49 o 5 2 0 270.37 294.86 7.85 o 6 2 0 9.82 7.99 0.69 o 7 2 0 297.97 295.72 7.58 o 8 2 0 93.51 91.23 3.03 o 9 2 0 19.36 21.63 1.38 o 10 2 0 0.01 0.14 0.55 o 11 2 0 0.49 0.55 0.69 o -9 3 0 0.56 2.07 0.55 o -8 3 0 75.06 73.45 2.34 o -7 3 0 231.38 250.11 6.20 o -6 3 0 66.93 79.10 1.56 o -5 3 0 367.30 388.65 6.48 o -4 3 0 57.71 65.76 1.31 o -3 3 0 49.92 55.50 1.06 o -2 3 0 224.36 227.37 5.51 o -1 3 0 5.24 6.75 0.41 o 0 3 0 844.42 847.04 13.79 o 1 3 0 48.66 47.09 1.03 o 2 3 0 277.81 280.34 3.84 o 3 3 0 16.78 12.15 0.37 o 4 3 0 0.43 0.32 0.17 o 5 3 0 0.54 0.43 0.26 o 6 3 0 291.38 282.69 7.30 o 7 3 0 30.77 30.73 1.52 o 8 3 0 44.86 49.20 2.07 o 9 3 0 0.99 0.83 0.55 o 10 3 0 1.47 2.20 0.69 o 11 3 0 1.44 1.52 0.83 o -6 4 0 457.31 481.36 8.09 o -5 4 0 31.68 25.87 0.66 o -4 4 0 48.47 52.55 1.06 o -3 4 0 0.06 0.00 0.28 o -2 4 0 392.74 430.08 10.34 o -1 4 0 125.25 120.31 2.14 o 0 4 0 359.93 407.48 6.82 o 1 4 0 567.18 546.66 7.34 o 2 4 0 426.66 465.04 6.31 o 3 4 0 3.13 2.62 0.24 o 4 4 0 167.29 162.88 2.46 o 5 4 0 0.00 0.21 0.24 o 6 4 0 0.00 0.14 0.41 o 7 4 0 45.85 43.55 1.93 o 8 4 0 1.35 1.24 0.55 o 9 4 0 0.92 0.55 0.55 o 10 4 0 0.40 0.55 0.69 o -7 5 0 148.77 140.14 3.86 o -6 5 0 19.57 18.05 0.96 o -5 5 0 46.98 48.37 1.65 o -4 5 0 7.14 7.99 0.69 o -3 5 0 171.31 160.40 4.27 o -2 5 0 43.38 54.57 1.79 o -1 5 0 0.51 0.77 0.14 o 0 5 0 202.17 244.48 4.23 o 1 5 0 233.96 265.54 4.63 o 2 5 0 804.53 868.05 11.59 o 3 5 0 10.46 9.59 0.76 o 4 5 0 76.91 69.22 3.11 o 5 5 0 12.51 10.90 0.58 o 6 5 0 14.55 13.37 1.10 o 7 5 0 51.14 46.85 2.07 o 8 5 0 5.93 7.85 0.96 o 9 5 0 7.41 7.44 0.96 o 10 5 0 0.06 -0.41 0.55 o -7 6 0 773.88 724.15 17.36 o -6 6 0 111.83 116.31 3.45 o -5 6 0 19.02 18.19 1.10 o -4 6 0 0.00 0.28 0.41 o -3 6 0 91.73 92.47 2.76 o -2 6 0 31.27 30.18 1.24 o -1 6 0 6.53 6.23 0.62 o 0 6 0 31.76 32.00 0.86 o 1 6 0 406.51 450.96 7.64 o 2 6 0 186.56 182.94 2.70 o 3 6 0 1.42 1.50 0.26 o 4 6 0 81.97 75.32 2.62 o 5 6 0 46.07 40.44 1.65 o 6 6 0 6.40 6.89 0.83 o 7 6 0 7.15 4.82 0.83 o 8 6 0 3.05 3.72 0.83 o 9 6 0 3.13 3.58 0.83 o -7 7 0 50.47 49.47 1.93 o -6 7 0 115.94 105.28 3.17 o -5 7 0 240.21 244.46 6.48 o -4 7 0 54.17 54.85 2.07 o -3 7 0 88.29 79.93 2.62 o -2 7 0 71.04 81.85 2.62 o -1 7 0 187.48 204.50 5.51 o 0 7 0 38.47 39.69 1.65 o 1 7 0 24.68 23.13 0.76 o 2 7 0 66.89 67.04 1.61 o 3 7 0 20.36 17.40 0.83 o 4 7 0 4.26 3.76 0.43 o 5 7 0 33.81 31.28 1.52 o 6 7 0 2.95 3.17 0.69 o 7 7 0 0.21 0.14 0.55 o 8 7 0 19.96 21.77 1.52 o -7 8 0 52.22 46.03 1.93 o -6 8 0 94.93 87.92 2.89 o -5 8 0 4.79 3.72 0.69 o -4 8 0 194.61 193.20 5.37 o -3 8 0 22.75 22.05 1.24 o -2 8 0 25.91 20.95 1.24 o -1 8 0 70.10 68.21 2.48 o 0 8 0 3.95 3.17 0.69 o 1 8 0 38.20 36.24 1.65 o 2 8 0 251.64 246.25 6.61 o 3 8 0 0.00 -0.28 0.41 o 4 8 0 28.48 29.28 1.07 o 5 8 0 0.02 -0.41 0.41 o 6 8 0 15.72 16.67 1.24 o 7 8 0 15.40 13.50 1.24 o 8 8 0 6.15 8.82 1.10 o -7 9 0 11.96 11.58 1.10 o -6 9 0 11.65 8.82 0.96 o -5 9 0 16.22 13.78 1.10 o -4 9 0 6.90 6.61 0.83 o -3 9 0 46.29 47.13 2.07 o -2 9 0 69.79 74.83 2.76 o -1 9 0 28.87 27.15 1.52 o 0 9 0 15.32 12.13 1.10 o 1 9 0 8.60 8.54 0.96 o 2 9 0 10.36 10.75 1.10 o 3 9 0 32.62 32.93 1.79 o 4 9 0 11.95 11.16 1.10 o 7 9 0 1.63 2.34 0.83 o -7 10 0 10.62 9.92 1.10 o -6 10 0 17.54 19.29 1.38 o -5 10 0 7.49 7.58 0.96 o -4 10 0 30.57 32.25 1.79 o -3 10 0 1.45 1.24 0.69 o -2 10 0 2.23 1.79 0.69 o -1 10 0 0.05 1.10 0.55 o 0 10 0 3.38 4.00 0.83 o 1 10 0 57.56 60.91 2.48 o 2 10 0 42.38 47.27 2.20 o 3 10 0 73.11 70.97 2.76 o 4 10 0 1.28 1.65 0.69 o -7 11 0 0.34 0.28 0.69 o -6 11 0 19.31 18.74 1.52 o -5 11 0 2.35 2.62 0.83 o -4 11 0 7.93 8.41 1.10 o -3 11 0 1.21 2.07 0.83 o -2 11 0 10.18 7.85 1.10 o -1 11 0 9.21 9.65 1.10 o 0 11 0 0.63 0.55 0.69 o 1 11 0 7.56 8.96 1.10 o 2 11 0 3.58 4.55 0.96 o 3 11 0 0.00 0.55 0.69 o -4 12 0 3.02 3.31 0.96 o -3 12 0 16.98 14.33 1.38 o -2 12 0 0.20 0.00 0.69 o -1 12 0 8.15 7.30 1.10 o 0 12 0 0.02 -0.69 0.69 o -2 -12 1 19.81 19.15 1.52 o -1 -12 1 7.34 7.03 1.10 o 0 -12 1 0.05 0.69 0.83 o 1 -12 1 0.04 -0.28 0.69 o 2 -12 1 71.84 74.69 3.03 o 3 -12 1 0.51 0.83 0.69 o 4 -12 1 8.04 9.51 1.24 o 5 -12 1 2.57 1.52 0.83 o 6 -12 1 0.02 0.14 0.69 o -4 -11 1 2.94 2.34 0.83 o -3 -11 1 0.00 -0.41 0.55 o -2 -11 1 59.26 56.91 2.48 o -1 -11 1 15.14 17.09 1.38 o 0 -11 1 5.38 6.48 0.96 o 1 -11 1 5.28 2.76 0.83 o 2 -11 1 29.03 26.46 1.65 o 3 -11 1 37.78 38.03 1.93 o 4 -11 1 4.92 4.55 0.83 o 5 -11 1 10.64 13.64 1.24 o 6 -11 1 4.08 4.27 0.83 o 7 -11 1 6.02 7.03 1.10 o -4 -10 1 8.87 9.51 1.10 o -3 -10 1 3.84 2.62 0.69 o -2 -10 1 32.65 30.73 1.79 o -1 -10 1 0.71 2.34 0.69 o 0 -10 1 0.79 -0.55 0.55 o 1 -10 1 17.60 14.47 1.24 o 2 -10 1 12.08 11.02 1.10 o 3 -10 1 126.49 126.92 4.00 o 4 -10 1 0.60 0.83 0.55 o 5 -10 1 0.88 0.83 0.55 o 6 -10 1 2.03 2.07 0.69 o 7 -10 1 31.37 34.31 1.79 o -7 -9 1 0.03 -0.55 0.55 o -6 -9 1 17.20 17.50 1.24 o -5 -9 1 7.86 5.93 0.83 o -4 -9 1 3.87 4.69 0.83 o -3 -9 1 2.78 2.62 0.55 o -2 -9 1 22.06 20.12 1.24 o -1 -9 1 55.07 48.78 2.07 o 0 -9 1 32.65 31.42 1.65 o 1 -9 1 13.78 9.65 0.96 o 2 -9 1 7.58 10.06 0.96 o 3 -9 1 2.82 2.34 0.55 o 4 -9 1 1.16 2.07 0.55 o 5 -9 1 19.21 16.40 1.24 o 6 -9 1 1.67 1.93 0.55 o 7 -9 1 145.24 143.73 4.41 o -8 -8 1 3.55 4.00 0.83 o -7 -8 1 1.08 1.10 0.69 o -6 -8 1 5.78 5.51 0.83 o -5 -8 1 43.99 46.96 1.36 o -4 -8 1 20.95 20.84 0.88 o -3 -8 1 10.18 8.48 0.58 o -2 -8 1 77.34 71.52 2.48 o -1 -8 1 32.89 32.38 1.52 o 0 -8 1 50.09 55.26 2.07 o 1 -8 1 47.92 47.40 1.93 o 2 -8 1 70.10 71.52 2.48 o 3 -8 1 68.81 70.69 2.48 o 4 -8 1 27.14 23.01 1.24 o 5 -8 1 3.36 3.86 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-2 1 61.92 68.63 2.62 o 11 -2 1 3.19 3.17 0.83 o -12 -1 1 0.20 0.55 0.69 o -11 -1 1 22.93 19.15 1.52 o -10 -1 1 0.32 0.28 0.55 o -9 -1 1 49.10 50.02 2.07 o -8 -1 1 23.64 21.36 1.24 o -7 -1 1 0.68 0.83 0.41 o -6 -1 1 10.39 14.75 0.56 o -5 -1 1 452.09 510.61 8.53 o -4 -1 1 112.98 109.75 2.00 o -3 -1 1 323.35 378.38 6.28 o -2 -1 1 4315.87 4104.00 159.71 o -1 -1 1 2913.53 2933.81 67.39 o 0 -1 1 1211.86 1280.04 29.63 o 1 -1 1 5377.90 4940.57 80.19 o 2 -1 1 53.19 50.64 0.92 o 3 -1 1 595.78 642.51 10.75 o 4 -1 1 133.90 167.91 2.92 o 5 -1 1 95.69 111.76 3.03 o 6 -1 1 131.59 147.86 4.00 o 7 -1 1 0.35 0.83 0.41 o 8 -1 1 453.86 445.65 11.02 o 9 -1 1 3.97 5.24 0.83 o 10 -1 1 5.82 4.69 0.83 o 11 -1 1 0.38 0.83 0.69 o 12 -1 1 22.35 25.91 1.79 o -12 0 1 0.66 0.41 0.69 o -11 0 1 3.00 2.34 0.83 o -10 0 1 36.04 39.55 1.93 o -9 0 1 62.22 66.01 2.48 o -8 0 1 363.64 347.26 8.68 o -7 0 1 0.88 1.52 0.55 o -6 0 1 1.31 1.72 0.23 o -5 0 1 1290.69 1320.68 21.49 o -4 0 1 1104.12 1125.49 18.27 o -3 0 1 38.38 36.73 0.78 o -2 0 1 1636.65 1653.22 26.75 o -1 0 1 2786.31 2877.31 46.62 o 0 0 1 0.34 1.04 0.10 o 1 0 1 9840.22 7090.47 160.68 o 2 0 1 83.67 84.89 2.20 o 3 0 1 60.61 58.29 1.65 o 4 0 1 564.35 641.06 15.02 o 5 0 1 7.75 6.48 0.55 o 6 0 1 39.09 44.10 1.65 o 7 0 1 14.51 12.26 0.96 o 8 0 1 82.58 89.16 2.89 o 9 0 1 17.10 16.95 1.24 o 10 0 1 0.01 0.41 0.55 o 11 0 1 8.67 11.44 1.24 o 12 0 1 0.01 -0.14 0.69 o -12 1 1 7.06 11.85 1.24 o -11 1 1 0.33 0.69 0.69 o -10 1 1 43.70 46.71 2.07 o -9 1 1 97.56 107.90 3.45 o -8 1 1 146.84 139.32 4.00 o -7 1 1 258.20 279.46 7.03 o -6 1 1 91.64 70.50 1.45 o -5 1 1 105.88 112.67 2.09 o -4 1 1 171.97 180.53 3.12 o -3 1 1 195.29 182.93 3.12 o -2 1 1 11010.28 9433.20 233.71 o -1 1 1 495.51 480.10 11.16 o 0 1 1 883.92 861.85 11.35 o 1 1 1 1139.64 1119.89 14.69 o 2 1 1 1.27 0.17 0.17 o 3 1 1 1243.56 1214.99 21.22 o 4 1 1 854.00 950.21 15.54 o 5 1 1 151.44 177.84 3.16 o 6 1 1 3.40 3.17 0.55 o 7 1 1 164.67 169.77 4.69 o 8 1 1 71.34 67.66 2.48 o 9 1 1 8.18 10.06 0.96 o 10 1 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