#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/73/2217393.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_2217393_Fobs loop_ _publ_author_name 'Gayathri, D.' 'Velmurugan, D.' 'Umamatheswari, S.' 'Kabilan, S.' 'Ravikumar, K.' _publ_section_title ; N-(1-Acetyl-r-7,c-9-diphenyl-4,8-dithia-1,2-diazaspiro[5.4]dec-2-en-3-yl)acetamide ; _journal_coeditor_code AT2527 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o494 _journal_page_last o495 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.714 _cell_angle_gamma 90.000 _cell_length_a 12.3310 _cell_length_b 16.0218 _cell_length_c 12.3852 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.7565 _[local]_cod_data_source_file at2527Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AA56m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.95 _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+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 2 0 0 7914.63 8181.57 148.62 o 4 0 0 2026.80 2269.69 27.05 o 6 0 0 2937.10 2842.44 33.91 o 8 0 0 2817.35 2924.80 40.15 o 10 0 0 99.31 105.97 2.38 o 12 0 0 0.13 4.80 3.04 o 14 0 0 577.97 656.11 17.80 o 1 1 0 5151.07 5221.05 71.35 o 2 1 0 7792.20 8636.04 72.55 o 3 1 0 7216.32 8004.80 67.02 o 4 1 0 196.69 208.83 2.05 o 5 1 0 401.30 416.57 3.70 o 6 1 0 1227.58 1240.86 10.64 o 7 1 0 28.53 32.36 0.59 o 8 1 0 283.43 272.99 2.87 o 9 1 0 0.46 0.67 0.68 o 10 1 0 1177.31 1179.83 11.92 o 11 1 0 187.53 190.00 2.55 o 12 1 0 221.56 223.60 3.61 o 13 1 0 47.71 44.34 3.69 o 14 1 0 34.95 33.75 3.26 o 0 2 0 1185.28 1310.83 15.79 o 1 2 0 1046.41 1052.26 10.23 o 2 2 0 12748.77 12627.11 144.12 o 3 2 0 1774.65 1887.43 17.71 o 4 2 0 3083.35 3451.17 29.00 o 5 2 0 1369.46 1344.17 11.46 o 6 2 0 35.87 43.79 0.66 o 7 2 0 174.84 199.72 2.01 o 8 2 0 16.76 11.21 0.56 o 9 2 0 1358.83 1403.15 15.28 o 10 2 0 48.70 48.26 1.11 o 11 2 0 81.09 83.94 1.67 o 12 2 0 57.82 56.42 1.66 o 13 2 0 8.01 8.00 0.92 o 14 2 0 21.21 22.69 1.84 o 1 3 0 3958.02 4402.21 37.03 o 2 3 0 9889.06 10795.22 93.09 o 3 3 0 8620.25 9510.82 79.53 o 4 3 0 1199.51 1384.44 11.76 o 5 3 0 3303.67 3699.27 31.10 o 6 3 0 445.51 365.08 3.35 o 7 3 0 14.90 10.51 0.38 o 8 3 0 2105.38 2120.45 19.27 o 9 3 0 117.10 107.32 1.50 o 10 3 0 457.20 457.26 5.53 o 11 3 0 52.34 49.52 1.44 o 12 3 0 427.77 438.75 6.19 o 13 3 0 10.34 13.40 1.02 o 14 3 0 14.22 11.38 1.61 o 0 4 0 217.98 175.20 2.28 o 1 4 0 3728.45 3790.77 43.53 o 2 4 0 666.52 758.67 6.51 o 3 4 0 1740.66 1945.48 17.07 o 4 4 0 566.63 591.41 5.17 o 5 4 0 506.92 483.75 4.31 o 6 4 0 2307.94 2579.08 23.48 o 7 4 0 11.99 8.53 0.40 o 8 4 0 237.40 228.63 2.59 o 9 4 0 793.33 782.80 8.12 o 10 4 0 0.08 0.10 0.91 o 11 4 0 9.18 7.94 0.81 o 12 4 0 0.34 0.56 0.73 o 13 4 0 0.43 0.53 1.57 o 14 4 0 193.13 204.39 4.26 o 1 5 0 0.52 1.59 0.20 o 2 5 0 271.60 296.63 5.89 o 3 5 0 15933.06 17777.13 148.31 o 4 5 0 4243.57 4820.17 40.76 o 5 5 0 683.07 749.17 6.56 o 6 5 0 263.19 307.59 2.96 o 7 5 0 563.45 631.09 6.07 o 8 5 0 39.05 34.73 1.02 o 9 5 0 32.36 30.82 0.94 o 10 5 0 105.69 91.22 2.35 o 11 5 0 95.86 104.64 2.35 o 12 5 0 301.94 309.94 4.72 o 13 5 0 0.21 -0.73 0.73 o 14 5 0 43.54 46.97 3.36 o 0 6 0 205.62 188.37 2.55 o 1 6 0 341.93 326.25 2.95 o 2 6 0 1752.81 1906.28 16.12 o 3 6 0 305.11 407.84 3.67 o 4 6 0 609.25 709.01 9.99 o 5 6 0 969.35 1049.71 9.06 o 6 6 0 82.73 75.93 1.07 o 7 6 0 7.81 10.90 0.83 o 8 6 0 183.12 160.31 2.14 o 9 6 0 483.32 443.38 5.49 o 10 6 0 76.65 84.29 2.12 o 11 6 0 3.92 4.82 0.78 o 12 6 0 29.11 31.77 1.41 o 13 6 0 81.59 87.70 2.20 o 1 7 0 31.10 20.54 0.71 o 2 7 0 349.64 394.51 3.58 o 3 7 0 7.37 5.66 0.32 o 4 7 0 63.19 61.54 1.28 o 5 7 0 1845.07 2019.31 17.18 o 6 7 0 934.00 926.26 10.23 o 7 7 0 0.56 2.28 0.81 o 8 7 0 249.37 224.98 3.11 o 9 7 0 51.77 48.12 1.28 o 10 7 0 1.65 2.06 0.60 o 11 7 0 4.14 2.76 0.77 o 12 7 0 164.50 163.32 3.06 o 13 7 0 85.56 90.70 2.67 o 0 8 0 1344.93 1341.26 18.75 o 1 8 0 2.96 4.03 0.41 o 2 8 0 1021.94 1132.58 9.75 o 3 8 0 211.97 193.20 2.13 o 4 8 0 431.32 435.22 4.17 o 5 8 0 1334.58 1389.98 13.87 o 6 8 0 196.68 167.93 2.49 o 7 8 0 467.16 427.30 6.30 o 8 8 0 145.70 160.99 2.46 o 9 8 0 356.33 323.36 4.25 o 10 8 0 11.86 14.58 1.20 o 11 8 0 148.40 148.09 2.82 o 12 8 0 98.71 97.47 2.71 o 13 8 0 2.05 2.69 1.45 o 1 9 0 323.07 303.16 2.88 o 2 9 0 349.38 351.12 3.29 o 3 9 0 69.13 62.51 0.97 o 4 9 0 518.59 547.35 5.36 o 5 9 0 1224.08 1243.27 11.57 o 6 9 0 146.10 142.20 2.01 o 7 9 0 154.78 152.99 2.37 o 8 9 0 0.46 1.36 0.65 o 9 9 0 165.86 159.04 2.72 o 10 9 0 163.25 171.92 2.76 o 11 9 0 18.27 18.10 1.29 o 12 9 0 6.49 9.84 1.25 o 0 10 0 3196.44 3431.77 40.94 o 1 10 0 144.32 139.66 1.56 o 2 10 0 37.73 62.26 0.92 o 3 10 0 76.07 87.31 1.26 o 4 10 0 0.03 -0.22 0.35 o 5 10 0 111.13 92.02 1.35 o 6 10 0 0.42 -0.66 0.66 o 7 10 0 732.28 755.93 8.87 o 8 10 0 93.81 76.12 1.61 o 9 10 0 76.82 64.35 1.79 o 10 10 0 49.79 49.10 1.65 o 11 10 0 36.39 30.95 1.40 o 12 10 0 9.99 11.93 1.38 o 1 11 0 749.47 842.27 7.93 o 2 11 0 106.12 108.22 1.47 o 3 11 0 8.95 6.65 0.55 o 4 11 0 661.40 663.62 6.48 o 5 11 0 436.18 427.61 4.75 o 6 11 0 66.97 50.49 1.49 o 7 11 0 18.30 13.46 0.91 o 8 11 0 4.93 4.51 0.76 o 9 11 0 15.62 19.24 1.28 o 10 11 0 366.57 337.05 5.73 o 11 11 0 40.86 37.74 1.63 o 0 12 0 307.62 343.63 5.55 o 1 12 0 33.95 35.05 0.88 o 2 12 0 415.78 413.93 4.62 o 3 12 0 25.83 24.16 0.98 o 4 12 0 1001.82 1020.11 9.73 o 5 12 0 27.56 25.54 0.97 o 6 12 0 14.95 14.56 0.81 o 7 12 0 21.30 21.81 1.16 o 8 12 0 97.57 88.65 2.09 o 9 12 0 62.19 62.33 1.85 o 10 12 0 135.29 130.85 2.82 o 11 12 0 2.25 2.58 1.00 o 1 13 0 540.21 530.26 5.76 o 2 13 0 51.16 47.73 1.11 o 3 13 0 0.49 -0.09 0.40 o 4 13 0 4.14 7.18 0.56 o 5 13 0 864.99 870.13 10.02 o 6 13 0 11.45 11.04 1.24 o 7 13 0 2.43 2.15 0.81 o 8 13 0 269.96 268.78 4.40 o 9 13 0 7.51 4.31 0.89 o 10 13 0 88.67 80.90 2.20 o 11 13 0 55.63 54.71 3.91 o 0 14 0 57.87 57.41 1.71 o 1 14 0 37.82 42.15 0.97 o 2 14 0 525.71 533.13 5.87 o 3 14 0 3.10 2.55 0.55 o 4 14 0 0.00 -0.54 0.65 o 5 14 0 82.11 80.72 1.92 o 6 14 0 0.27 -0.05 0.65 o 7 14 0 197.58 195.35 3.47 o 8 14 0 4.12 3.79 0.92 o 9 14 0 0.06 -0.84 0.84 o 10 14 0 17.13 18.50 1.33 o 1 15 0 12.63 17.47 0.82 o 2 15 0 14.79 14.24 0.73 o 3 15 0 548.19 551.62 6.77 o 4 15 0 614.86 638.84 8.62 o 5 15 0 1.41 0.35 1.13 o 6 15 0 13.31 12.94 1.03 o 7 15 0 99.76 96.58 2.33 o 8 15 0 4.26 3.96 0.89 o 9 15 0 4.70 4.48 1.03 o 10 15 0 42.07 46.03 3.91 o 0 16 0 10.60 9.44 1.13 o 1 16 0 305.99 321.00 4.94 o 2 16 0 1212.27 1258.08 16.11 o 3 16 0 216.56 227.17 3.36 o 4 16 0 63.93 60.02 1.82 o 5 16 0 24.10 23.56 1.24 o 6 16 0 87.60 91.55 2.25 o 7 16 0 249.73 277.03 4.61 o 8 16 0 154.85 171.36 3.42 o 9 16 0 14.60 14.37 1.82 o 1 17 0 445.82 475.58 6.86 o 2 17 0 76.66 77.11 2.38 o 3 17 0 6.80 6.45 1.08 o 4 17 0 34.70 28.90 1.38 o 5 17 0 21.07 20.15 1.22 o 6 17 0 36.63 37.34 1.60 o 7 17 0 18.91 17.69 1.24 o 8 17 0 4.33 2.88 1.45 o 0 18 0 256.43 241.37 5.97 o 1 18 0 172.44 168.86 5.69 o 2 18 0 157.17 167.13 3.76 o 3 18 0 0.97 -0.87 1.00 o 4 18 0 4.69 5.90 1.13 o 5 18 0 48.51 47.06 1.73 o 6 18 0 6.26 6.22 1.03 o 7 18 0 21.97 17.80 1.95 o 1 19 0 32.69 30.76 1.84 o 2 19 0 8.53 10.40 2.28 o 3 19 0 11.61 12.13 1.61 o 4 19 0 42.84 46.03 2.61 o 5 19 0 17.15 21.71 2.82 o 6 19 0 4.14 4.56 1.95 o 0 20 0 0.02 -1.30 1.74 o 1 20 0 33.58 36.26 3.47 o 2 20 0 0.21 -0.98 1.41 o 3 20 0 1.70 -0.73 1.30 o 4 20 0 29.85 27.14 3.04 o 1 21 0 2.73 6.08 2.17 o -13 0 1 390.98 413.91 8.37 o -11 0 1 897.24 903.25 13.20 o -9 0 1 1119.27 1093.02 15.50 o -7 0 1 306.96 322.86 4.26 o -5 0 1 266.67 290.57 3.72 o -3 0 1 165.10 195.71 2.64 o -1 0 1 5429.86 5337.31 135.91 o 1 0 1 1694.37 1864.13 23.32 o 3 0 1 5426.48 6390.58 75.67 o 5 0 1 2295.08 2208.58 26.40 o 7 0 1 753.62 792.35 9.88 o 9 0 1 1035.33 997.47 14.33 o 11 0 1 34.53 30.71 1.84 o 13 0 1 776.69 858.46 22.36 o -14 1 1 2.81 0.85 0.99 o -13 1 1 119.50 122.65 2.52 o -12 1 1 500.09 496.11 6.06 o -11 1 1 72.63 73.19 1.39 o -10 1 1 52.75 50.02 1.06 o -9 1 1 7.27 4.09 0.52 o -8 1 1 23.14 24.98 1.03 o -7 1 1 0.42 4.94 1.32 o -6 1 1 597.94 522.20 4.63 o -5 1 1 150.27 183.99 1.75 o -4 1 1 535.76 471.83 4.11 o -3 1 1 341.16 396.47 3.45 o -2 1 1 3170.98 3452.99 33.48 o -1 1 1 8691.55 7680.33 188.24 o 0 1 1 137.89 140.64 1.46 o 1 1 1 134.67 127.95 1.44 o 2 1 1 3407.04 3793.79 31.84 o 3 1 1 1264.08 1390.59 11.78 o 4 1 1 1172.66 1340.61 11.40 o 5 1 1 296.93 331.75 3.05 o 6 1 1 267.96 274.13 2.61 o 7 1 1 3252.75 3379.34 28.51 o 8 1 1 120.02 109.17 1.48 o 9 1 1 40.58 36.43 0.94 o 10 1 1 19.53 17.36 0.80 o 11 1 1 362.07 373.33 4.78 o 12 1 1 26.18 27.53 1.46 o 13 1 1 112.98 111.90 4.45 o -14 2 1 184.74 197.66 4.05 o -13 2 1 74.03 72.31 1.85 o -12 2 1 22.48 19.91 0.97 o -11 2 1 37.37 38.07 1.10 o -10 2 1 9.12 8.67 0.58 o -9 2 1 4236.20 4314.04 45.59 o -8 2 1 1.02 0.48 0.30 o -7 2 1 152.68 164.15 1.68 o -6 2 1 169.35 131.74 1.36 o -5 2 1 49.46 51.64 0.69 o -4 2 1 288.94 276.06 2.48 o -3 2 1 790.78 724.37 6.62 o -2 2 1 2.53 6.84 0.42 o -1 2 1 642.67 671.98 6.16 o 0 2 1 16573.58 15517.20 363.01 o 1 2 1 4133.66 4812.17 48.96 o 2 2 1 9596.62 10700.63 93.36 o 3 2 1 1292.93 1293.89 10.99 o 4 2 1 1090.66 1039.91 8.90 o 5 2 1 148.04 126.49 1.34 o 6 2 1 526.46 501.31 4.51 o 7 2 1 289.86 299.60 3.33 o 8 2 1 1765.74 1788.34 16.34 o 9 2 1 560.15 555.13 6.24 o 10 2 1 95.49 93.28 1.76 o 11 2 1 64.97 62.71 1.65 o 12 2 1 1.34 2.08 0.73 o 13 2 1 9.64 9.24 1.17 o 14 2 1 196.92 220.59 7.82 o -14 3 1 3.51 2.05 0.89 o -13 3 1 0.34 1.09 0.76 o -12 3 1 49.04 43.08 1.49 o -11 3 1 52.59 47.42 1.24 o -10 3 1 358.21 321.12 4.10 o -9 3 1 44.68 38.34 1.28 o -8 3 1 36.14 42.79 0.92 o -7 3 1 988.60 1031.47 9.54 o -6 3 1 6.87 6.85 0.32 o -5 3 1 694.90 838.56 8.30 o -4 3 1 5949.73 6915.46 57.97 o -3 3 1 1160.25 1146.63 9.76 o -2 3 1 546.20 580.03 5.33 o -1 3 1 6832.15 7175.81 60.30 o 0 3 1 1880.67 1884.39 16.97 o 1 3 1 3777.45 3900.09 43.29 o 2 3 1 2704.53 2946.06 32.42 o 3 3 1 316.42 302.95 2.73 o 4 3 1 200.41 225.53 2.26 o 5 3 1 621.17 577.00 5.11 o 6 3 1 41.67 54.74 0.76 o 7 3 1 576.95 539.38 5.22 o 8 3 1 259.34 239.09 2.62 o 9 3 1 124.41 119.98 2.21 o 10 3 1 720.13 684.62 8.93 o 11 3 1 242.19 250.65 4.20 o 12 3 1 26.16 26.09 1.30 o 13 3 1 52.67 46.74 1.96 o -14 4 1 24.75 24.19 1.30 o -13 4 1 80.09 90.83 2.14 o -12 4 1 1.78 2.44 0.70 o -11 4 1 0.16 0.31 0.54 o -10 4 1 31.16 27.74 1.01 o -9 4 1 1442.11 1377.29 15.14 o -8 4 1 457.33 480.59 4.72 o -7 4 1 3.01 2.32 0.47 o -6 4 1 1389.93 1390.82 11.89 o -5 4 1 7703.57 8961.20 74.96 o -4 4 1 4707.97 4963.04 41.64 o -3 4 1 2992.97 3227.44 29.04 o -2 4 1 2037.57 2180.19 19.68 o -1 4 1 2187.01 2373.67 20.00 o 0 4 1 1674.49 1781.17 15.05 o 1 4 1 8968.70 10119.70 84.66 o 2 4 1 1177.60 1308.33 13.36 o 3 4 1 11.79 18.11 1.16 o 4 4 1 4.58 13.22 0.54 o 5 4 1 0.35 6.84 0.58 o 6 4 1 2.12 4.47 0.45 o 7 4 1 62.59 60.04 1.06 o 8 4 1 677.45 650.12 6.30 o 9 4 1 5.66 4.75 0.60 o 10 4 1 47.68 38.88 1.47 o 11 4 1 78.84 85.41 1.95 o 12 4 1 131.13 135.61 2.68 o 13 4 1 83.86 87.30 2.76 o -14 5 1 67.50 73.27 2.74 o -13 5 1 90.62 82.29 2.06 o -12 5 1 326.64 335.03 4.99 o -11 5 1 96.17 88.96 1.95 o -10 5 1 1222.45 1172.83 13.05 o -9 5 1 246.68 239.72 3.06 o -8 5 1 92.81 96.42 1.46 o -7 5 1 92.02 79.35 1.86 o -6 5 1 3187.95 3326.93 28.04 o -5 5 1 241.82 236.79 2.27 o -4 5 1 2001.60 2123.72 17.99 o -3 5 1 875.36 1010.98 9.31 o -2 5 1 145.81 130.56 1.29 o -1 5 1 638.24 661.22 5.73 o 0 5 1 2520.39 2897.91 24.36 o 1 5 1 5349.38 5887.59 49.32 o 2 5 1 670.85 698.83 6.05 o 3 5 1 286.27 348.48 3.40 o 4 5 1 2097.32 2189.69 18.52 o 5 5 1 159.91 160.52 1.68 o 6 5 1 109.78 130.68 1.78 o 7 5 1 4.39 4.29 0.41 o 8 5 1 1109.44 1123.07 12.52 o 9 5 1 117.95 121.49 2.02 o 10 5 1 19.70 18.16 1.22 o 11 5 1 42.50 46.28 1.51 o 12 5 1 0.02 -0.53 0.73 o 13 5 1 1.83 2.25 1.04 o -14 6 1 11.63 11.52 1.33 o -13 6 1 105.48 115.67 2.52 o -12 6 1 52.15 55.75 2.37 o -11 6 1 175.63 148.68 2.77 o -10 6 1 655.53 642.53 6.90 o -9 6 1 940.73 889.28 9.22 o -8 6 1 39.38 28.06 0.81 o -7 6 1 15.36 14.06 1.09 o -6 6 1 2.68 4.94 0.49 o -5 6 1 1832.23 2122.18 18.00 o -4 6 1 1954.19 2091.73 19.00 o -3 6 1 159.39 161.19 1.90 o -2 6 1 146.92 97.92 1.06 o -1 6 1 551.92 598.37 5.23 o 0 6 1 1234.18 1316.76 11.22 o 1 6 1 32.59 25.02 0.53 o 2 6 1 491.52 561.30 4.96 o 3 6 1 1539.98 1676.91 14.57 o 4 6 1 3728.58 3786.72 44.56 o 5 6 1 3263.69 3551.11 37.70 o 6 6 1 347.03 349.06 3.52 o 7 6 1 157.81 146.33 2.19 o 8 6 1 265.72 237.85 3.26 o 9 6 1 590.80 581.29 6.93 o 10 6 1 41.45 45.11 1.26 o 11 6 1 0.75 0.60 0.78 o 12 6 1 62.68 59.29 2.09 o 13 6 1 9.96 9.21 1.61 o -14 7 1 129.16 134.39 5.64 o -13 7 1 166.28 173.88 3.28 o -12 7 1 40.07 36.39 1.46 o -11 7 1 79.52 77.55 1.87 o -10 7 1 314.83 301.17 4.00 o -9 7 1 19.18 21.04 0.85 o -8 7 1 248.08 251.72 3.06 o -7 7 1 517.06 427.25 4.70 o -6 7 1 1027.70 1127.52 19.07 o -5 7 1 324.28 339.88 3.44 o -4 7 1 32.27 25.25 0.67 o -3 7 1 3573.80 3940.66 33.16 o -2 7 1 142.78 124.00 1.38 o -1 7 1 86.51 74.15 0.88 o 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