#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:21:00 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181008 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/88/2208837.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_2208837_Fobs loop_ _publ_author_name 'Gayathri, D.' 'Velmurugan, D.' 'Ravikumar, K.' 'Geetha, K.' 'Surya Prakash Rao, H.' _publ_section_title ; N,6-Dimethyl-4-(methylsulfanyl)-3-nitro-4H-chromen-2-amine ; _journal_coeditor_code CI2052 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1961 _journal_page_last o1963 _journal_volume 62 _journal_year 2006 _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 101.863 _cell_angle_gamma 90.000 _cell_length_a 10.5558 _cell_length_b 17.5031 _cell_length_c 6.9415 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.7560 _cod_data_source_file ci2052Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AY08 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.79 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 3374.86 3535.75 100.30 o 2 0 0 20.31 25.31 0.47 o 3 0 0 7219.11 7912.42 102.78 o 4 0 0 6050.64 6644.78 98.65 o 5 0 0 6780.64 8109.34 100.78 o 6 0 0 14.43 10.08 0.33 o 7 0 0 939.05 923.61 23.50 o 8 0 0 422.98 431.17 6.11 o 9 0 0 295.82 240.24 3.81 o 10 0 0 375.48 348.95 6.63 o 11 0 0 0.34 1.24 0.55 o 12 0 0 0.47 0.69 0.65 o 13 0 0 19.69 21.85 1.46 o 1 1 0 2017.46 2195.67 18.07 o 2 1 0 27.72 33.80 0.40 o 3 1 0 1744.44 1862.79 14.28 o 4 1 0 20.08 13.63 0.50 o 5 1 0 2020.53 2151.98 16.51 o 6 1 0 113.43 76.35 0.81 o 7 1 0 102.19 89.38 1.09 o 8 1 0 481.19 457.20 4.54 o 9 1 0 353.44 331.96 3.51 o 10 1 0 36.22 32.42 1.16 o 11 1 0 34.27 29.48 1.08 o 12 1 0 69.66 66.91 1.63 o 13 1 0 22.75 26.64 1.82 o 1 2 0 639.27 656.57 5.07 o 2 2 0 988.18 969.52 7.98 o 3 2 0 202.45 202.67 1.82 o 4 2 0 252.94 259.94 2.33 o 5 2 0 2921.97 3284.64 26.79 o 6 2 0 504.62 511.12 4.47 o 7 2 0 158.88 166.64 3.24 o 8 2 0 0.94 1.72 0.87 o 9 2 0 75.88 71.45 1.31 o 10 2 0 2.54 0.45 0.32 o 11 2 0 58.50 53.91 1.37 o 12 2 0 34.70 33.22 1.14 o 13 2 0 14.74 14.01 0.85 o 1 3 0 49.48 54.44 0.54 o 2 3 0 3762.49 4139.65 31.49 o 3 3 0 1661.14 1549.89 12.70 o 4 3 0 16.65 19.43 0.34 o 5 3 0 247.47 260.80 2.42 o 6 3 0 57.28 55.24 0.75 o 7 3 0 12.21 11.39 0.41 o 8 3 0 19.17 20.19 0.66 o 9 3 0 26.70 29.48 1.51 o 10 3 0 1.11 -0.08 0.26 o 11 3 0 6.15 6.45 0.51 o 12 3 0 0.79 0.29 0.39 o 13 3 0 0.00 0.44 0.42 o 0 4 0 1071.01 1127.45 12.23 o 1 4 0 149.28 145.41 1.23 o 2 4 0 194.06 205.93 1.69 o 3 4 0 38.23 40.42 0.44 o 4 4 0 55.20 41.26 0.56 o 5 4 0 12.85 17.99 0.38 o 6 4 0 0.09 0.74 0.13 o 7 4 0 5.36 6.45 0.30 o 8 4 0 20.89 17.25 0.63 o 9 4 0 115.11 106.05 2.08 o 10 4 0 113.27 93.21 1.61 o 11 4 0 6.97 6.27 0.56 o 12 4 0 9.71 9.05 0.69 o 13 4 0 5.14 6.54 0.83 o 1 5 0 3064.18 3140.40 25.52 o 2 5 0 6.25 14.72 0.26 o 3 5 0 25.97 22.67 0.32 o 4 5 0 17.91 45.98 0.55 o 5 5 0 88.46 83.51 0.97 o 6 5 0 103.51 87.24 1.08 o 7 5 0 13.71 9.68 0.39 o 8 5 0 519.22 500.78 4.97 o 9 5 0 412.19 409.58 4.72 o 10 5 0 35.10 35.55 0.96 o 11 5 0 20.67 21.70 0.79 o 12 5 0 12.40 13.18 0.80 o 13 5 0 67.50 84.61 3.89 o 0 6 0 6846.42 7558.75 80.94 o 1 6 0 122.10 110.68 1.01 o 2 6 0 724.85 709.13 5.56 o 3 6 0 1778.13 1908.53 14.64 o 4 6 0 1366.28 1444.85 11.15 o 5 6 0 26.47 23.09 0.55 o 6 6 0 897.92 881.03 7.52 o 7 6 0 404.03 402.39 4.04 o 8 6 0 485.95 492.74 6.26 o 9 6 0 33.63 29.31 0.82 o 10 6 0 197.83 188.99 2.61 o 11 6 0 80.18 79.96 1.57 o 12 6 0 0.32 0.51 0.32 o 1 7 0 0.30 1.97 0.12 o 2 7 0 1712.08 1794.29 13.77 o 3 7 0 1630.86 1920.46 14.74 o 4 7 0 101.08 121.06 1.17 o 5 7 0 987.48 968.45 8.19 o 6 7 0 15.75 10.86 0.56 o 7 7 0 35.34 37.08 0.77 o 8 7 0 417.29 413.56 4.24 o 9 7 0 0.74 1.25 0.32 o 10 7 0 1.27 1.74 0.38 o 11 7 0 8.64 8.58 0.65 o 12 7 0 1.12 0.74 0.38 o 0 8 0 192.08 184.57 2.28 o 1 8 0 312.67 365.62 3.20 o 2 8 0 11.47 7.67 0.51 o 3 8 0 2.84 1.37 0.22 o 4 8 0 96.05 78.66 0.86 o 5 8 0 523.75 469.02 4.19 o 6 8 0 2.18 0.82 0.20 o 7 8 0 247.85 244.80 2.72 o 8 8 0 213.04 205.48 2.44 o 9 8 0 81.56 75.30 1.57 o 10 8 0 215.50 217.37 2.96 o 11 8 0 12.90 12.55 0.65 o 12 8 0 4.65 6.04 0.59 o 1 9 0 168.56 157.94 1.54 o 2 9 0 1090.67 1067.09 8.34 o 3 9 0 796.61 1017.84 7.98 o 4 9 0 219.03 206.37 1.89 o 5 9 0 217.59 212.92 2.33 o 6 9 0 319.34 311.23 3.25 o 7 9 0 54.79 47.80 0.99 o 8 9 0 761.81 752.87 7.26 o 9 9 0 131.37 126.19 1.82 o 10 9 0 0.15 0.90 0.36 o 11 9 0 8.82 8.41 0.59 o 12 9 0 45.22 47.22 1.25 o 0 10 0 160.27 153.71 2.02 o 1 10 0 314.10 326.38 2.93 o 2 10 0 2.53 4.42 0.19 o 3 10 0 752.46 786.03 6.27 o 4 10 0 675.25 696.14 10.61 o 5 10 0 83.30 89.59 1.24 o 6 10 0 98.05 85.45 1.49 o 7 10 0 348.35 336.65 3.57 o 8 10 0 6.31 6.30 0.43 o 9 10 0 39.86 40.27 0.93 o 10 10 0 8.90 9.05 0.61 o 11 10 0 20.69 25.04 0.90 o 12 10 0 0.16 0.22 0.50 o 1 11 0 0.36 0.86 0.12 o 2 11 0 34.81 16.27 0.36 o 3 11 0 48.55 46.92 1.19 o 4 11 0 85.38 82.89 1.04 o 5 11 0 87.28 71.90 1.11 o 6 11 0 0.19 -0.08 0.20 o 7 11 0 317.74 314.10 3.73 o 8 11 0 4.50 4.59 0.39 o 9 11 0 5.62 4.94 0.40 o 10 11 0 0.28 0.36 0.32 o 11 11 0 25.30 30.99 0.98 o 12 11 0 13.18 18.52 1.83 o 0 12 0 3.10 1.28 0.34 o 1 12 0 7.74 7.57 0.33 o 2 12 0 15.34 18.94 0.51 o 3 12 0 97.34 100.71 1.31 o 4 12 0 141.59 145.47 1.96 o 5 12 0 3.76 2.84 0.32 o 6 12 0 36.01 30.43 1.12 o 7 12 0 103.27 102.02 1.65 o 8 12 0 8.40 6.99 0.51 o 9 12 0 23.12 24.52 1.02 o 10 12 0 0.01 0.39 0.43 o 11 12 0 1.46 1.22 0.53 o 1 13 0 46.60 39.69 0.77 o 2 13 0 0.87 0.58 0.20 o 3 13 0 8.97 8.31 0.42 o 4 13 0 18.98 17.80 0.69 o 5 13 0 26.70 22.28 0.80 o 6 13 0 50.23 45.09 1.16 o 7 13 0 135.13 121.88 2.19 o 8 13 0 8.16 7.39 0.79 o 9 13 0 36.54 36.12 1.14 o 10 13 0 6.27 6.76 0.70 o 0 14 0 785.77 815.04 10.87 o 1 14 0 662.47 674.63 6.47 o 2 14 0 162.44 166.36 2.10 o 3 14 0 156.98 151.90 2.08 o 4 14 0 316.36 292.97 3.97 o 5 14 0 30.75 24.63 0.89 o 6 14 0 20.71 22.85 0.88 o 7 14 0 178.68 174.13 2.85 o 8 14 0 1.06 1.00 0.39 o 9 14 0 34.12 37.38 1.42 o 10 14 0 35.91 39.50 1.25 o 1 15 0 22.91 21.25 0.65 o 2 15 0 891.11 894.68 9.30 o 3 15 0 12.24 7.75 0.46 o 4 15 0 163.30 144.35 2.39 o 5 15 0 330.80 313.00 4.34 o 6 15 0 51.55 43.22 1.20 o 7 15 0 13.71 17.61 0.80 o 8 15 0 114.77 108.24 2.19 o 9 15 0 9.65 10.94 0.77 o 10 15 0 0.71 0.46 0.69 o 0 16 0 6.37 3.98 0.53 o 1 16 0 0.06 0.34 0.28 o 2 16 0 117.75 118.89 1.83 o 3 16 0 486.71 457.13 5.86 o 4 16 0 37.86 43.11 1.20 o 5 16 0 29.18 26.58 0.94 o 6 16 0 101.38 96.12 1.97 o 7 16 0 40.92 41.26 1.22 o 8 16 0 0.02 0.49 0.36 o 9 16 0 0.01 -0.12 0.40 o 1 17 0 125.45 113.43 1.79 o 2 17 0 139.77 132.75 2.02 o 3 17 0 5.84 5.89 0.54 o 4 17 0 8.95 10.69 0.69 o 5 17 0 59.93 57.84 1.65 o 6 17 0 17.58 19.22 0.85 o 7 17 0 7.09 7.63 0.65 o 8 17 0 4.66 4.87 0.57 o 9 17 0 45.73 49.62 2.97 o 0 18 0 44.66 47.28 1.69 o 1 18 0 11.67 9.99 0.55 o 2 18 0 51.98 45.94 1.06 o 3 18 0 25.82 21.76 0.91 o 4 18 0 0.40 0.18 0.36 o 5 18 0 1.02 1.47 0.40 o 6 18 0 1.31 1.32 0.46 o 7 18 0 0.05 0.27 0.36 o 8 18 0 4.29 4.34 1.14 o 1 19 0 0.81 0.50 0.38 o 2 19 0 19.54 20.22 0.73 o 3 19 0 2.64 3.34 0.48 o 4 19 0 1.77 1.36 0.39 o 5 19 0 0.20 0.69 0.39 o 6 19 0 1.43 1.85 0.46 o 7 19 0 0.00 0.53 0.53 o 0 20 0 0.59 0.23 0.49 o 1 20 0 2.79 3.41 0.55 o 2 20 0 6.45 7.43 0.59 o 3 20 0 26.62 30.09 1.08 o 4 20 0 13.01 14.79 0.82 o 5 20 0 0.17 0.67 0.42 o 6 20 0 36.67 43.98 2.86 o 1 21 0 0.91 0.17 0.45 o 2 21 0 33.38 35.85 1.52 o 3 21 0 12.27 13.69 0.85 o 4 21 0 9.09 10.53 0.74 o 5 21 0 15.17 16.01 1.83 o 0 22 0 53.43 56.09 2.52 o 1 22 0 12.82 13.35 0.81 o 2 22 0 1.22 2.60 0.53 o 3 22 0 12.02 10.52 1.37 o 4 22 0 0.05 0.46 0.91 o -13 1 1 0.99 1.13 0.48 o -12 1 1 59.70 54.61 1.46 o -11 1 1 73.18 60.19 1.50 o -10 1 1 63.45 48.08 0.96 o -9 1 1 126.48 118.24 1.60 o -8 1 1 24.06 17.82 0.51 o -7 1 1 59.69 74.05 0.93 o -6 1 1 282.41 309.64 2.63 o -5 1 1 447.37 445.80 3.61 o -4 1 1 6.02 18.52 0.30 o -3 1 1 106.01 93.77 0.87 o -2 1 1 1699.59 1650.26 12.61 o -1 1 1 2138.44 2316.27 17.77 o 0 1 1 0.09 12.88 0.16 o 1 1 1 10324.99 10196.34 167.09 o 2 1 1 1832.26 1982.77 15.13 o 3 1 1 803.06 771.59 6.01 o 4 1 1 147.86 172.73 1.51 o 5 1 1 247.06 247.46 2.14 o 6 1 1 33.89 57.74 0.70 o 7 1 1 331.61 310.77 3.19 o 8 1 1 75.07 76.24 1.28 o 9 1 1 1.18 0.80 0.34 o 10 1 1 383.02 346.52 4.74 o 11 1 1 59.52 51.53 1.37 o 12 1 1 5.82 7.22 0.69 o -13 2 1 18.51 20.53 0.97 o -12 2 1 14.83 13.66 0.77 o -11 2 1 56.87 54.61 1.33 o -10 2 1 1.08 0.17 0.34 o -9 2 1 2.12 1.41 0.29 o -8 2 1 88.29 68.50 1.07 o -7 2 1 0.11 0.26 0.14 o -6 2 1 5.99 15.48 0.38 o -5 2 1 147.85 146.80 1.34 o -4 2 1 2052.95 2213.63 16.93 o -3 2 1 35.40 32.25 0.42 o -2 2 1 1966.37 2154.39 16.41 o -1 2 1 22.83 31.87 0.32 o 0 2 1 7796.12 8384.07 68.92 o 1 2 1 1205.04 1251.90 9.65 o 2 2 1 325.75 300.38 2.42 o 3 2 1 930.70 974.49 7.55 o 4 2 1 250.09 261.17 2.21 o 5 2 1 85.14 105.18 1.28 o 6 2 1 863.96 890.95 8.18 o 7 2 1 3.04 0.85 0.22 o 8 2 1 56.83 54.14 1.25 o 9 2 1 76.88 65.65 1.24 o 10 2 1 66.20 58.67 1.40 o 11 2 1 1.40 1.27 0.43 o 12 2 1 0.44 1.37 0.46 o -13 3 1 195.55 221.82 3.60 o -12 3 1 45.21 42.76 1.12 o -11 3 1 13.66 8.62 0.55 o -10 3 1 471.02 466.49 5.27 o -9 3 1 237.45 251.67 2.83 o -8 3 1 334.96 293.93 3.11 o -7 3 1 242.82 218.30 2.48 o -6 3 1 310.33 291.80 2.71 o -5 3 1 1573.36 1727.82 14.24 o -4 3 1 139.95 144.99 1.32 o -3 3 1 5018.17 5259.21 39.89 o -2 3 1 8992.28 9973.40 75.50 o -1 3 1 3114.01 3312.73 25.22 o 0 3 1 302.00 294.02 2.34 o 1 3 1 4235.49 4572.39 34.92 o 2 3 1 712.34 735.70 6.14 o 3 3 1 0.35 1.12 0.37 o 4 3 1 1242.89 1346.55 10.41 o 5 3 1 1307.76 1353.12 10.48 o 6 3 1 330.56 314.11 2.91 o 7 3 1 499.31 481.63 4.73 o 8 3 1 203.87 214.40 2.70 o 9 3 1 9.75 9.81 0.48 o 10 3 1 51.83 49.97 1.31 o 11 3 1 17.36 22.87 0.91 o 12 3 1 32.19 32.60 1.17 o -13 4 1 0.03 0.70 0.48 o -12 4 1 4.12 5.65 0.51 o -11 4 1 162.63 156.60 2.83 o -10 4 1 0.79 0.96 0.36 o -9 4 1 1.34 2.50 0.38 o -8 4 1 1721.01 1718.29 14.34 o -7 4 1 207.88 224.64 2.23 o -6 4 1 130.07 146.54 1.53 o -5 4 1 42.96 20.68 0.40 o -4 4 1 941.57 915.98 7.15 o -3 4 1 381.34 376.94 3.05 o -2 4 1 49.12 50.64 0.65 o -1 4 1 2300.83 2579.81 19.69 o 0 4 1 126.21 138.08 1.28 o 1 4 1 1328.78 1314.56 10.79 o 2 4 1 1656.68 1651.03 13.53 o 3 4 1 625.20 618.46 5.26 o 4 4 1 2.33 4.02 0.19 o 5 4 1 387.46 359.45 3.00 o 6 4 1 584.25 547.38 8.97 o 7 4 1 268.80 262.84 2.81 o 8 4 1 0.94 0.27 0.25 o 9 4 1 86.38 82.14 1.45 o 10 4 1 0.96 1.79 0.36 o 11 4 1 7.22 7.46 0.62 o 12 4 1 59.11 59.07 2.18 o -13 5 1 1.65 1.34 0.48 o -12 5 1 0.82 1.28 0.47 o -11 5 1 5.02 3.76 0.42 o -10 5 1 41.09 34.35 1.08 o -9 5 1 456.88 450.91 5.07 o -8 5 1 231.19 227.18 2.58 o -7 5 1 39.49 33.93 0.65 o -6 5 1 914.63 951.78 8.07 o -5 5 1 119.60 138.07 1.43 o -4 5 1 0.72 0.84 0.26 o -3 5 1 1922.03 2095.93 16.04 o -2 5 1 272.28 277.00 2.27 o -1 5 1 243.38 257.12 2.11 o 0 5 1 1885.15 1989.99 17.53 o 1 5 1 2054.24 2165.60 16.54 o 2 5 1 328.26 351.35 3.07 o 3 5 1 1126.10 1089.37 9.05 o 4 5 1 881.61 926.02 7.79 o 5 5 1 311.22 297.32 2.54 o 6 5 1 157.93 138.97 1.69 o 7 5 1 487.16 468.41 4.99 o 8 5 1 9.23 10.76 0.44 o 9 5 1 18.31 17.23 0.65 o 10 5 1 70.52 74.51 1.45 o 11 5 1 42.11 41.80 1.26 o 12 5 1 0.71 0.91 0.46 o -13 6 1 2.08 1.69 0.42 o -12 6 1 15.79 15.85 0.75 o -11 6 1 36.68 37.12 1.00 o -10 6 1 90.21 78.55 1.54 o -9 6 1 64.54 58.78 1.19 o -8 6 1 131.04 122.90 1.61 o -7 6 1 2.00 2.62 0.24 o -6 6 1 3.07 4.12 0.63 o -5 6 1 6.06 1.92 0.14 o -4 6 1 771.57 844.27 7.12 o -3 6 1 2056.91 2267.86 17.34 o -2 6 1 982.47 911.95 7.09 o -1 6 1 179.10 173.51 1.64 o 0 6 1 0.52 1.48 0.11 o 1 6 1 33.54 30.92 0.67 o 2 6 1 541.97 636.27 5.03 o 3 6 1 4.79 3.25 0.24 o 4 6 1 264.66 285.50 2.63 o 5 6 1 641.43 628.30 5.94 o 6 6 1 10.93 12.82 0.43 o 7 6 1 446.80 443.96 4.45 o 8 6 1 743.42 733.17 9.75 o 9 6 1 2.99 3.84 0.41 o 10 6 1 88.82 82.83 1.78 o 11 6 1 16.67 20.18 0.87 o 12 6 1 46.20 51.85 1.51 o -13 7 1 0.25 0.25 0.42 o -12 7 1 0.14 -0.10 0.34 o -11 7 1 5.80 7.25 0.53 o -10 7 1 0.08 -0.21 0.27 o -9 7 1 52.01 51.46 1.10 o -8 7 1 3.34 4.04 0.37 o -7 7 1 63.84 58.10 0.88 o -6 7 1 294.80 305.52 2.89 o -5 7 1 2.81 2.23 0.20 o -4 7 1 1016.21 1166.77 9.10 o -3 7 1 8.46 12.48 0.30 o -2 7 1 538.50 560.55 4.48 o -1 7 1 6.74 4.00 0.17 o 0 7 1 0.24 0.82 0.16 o 1 7 1 99.86 104.30 0.98 o 2 7 1 2005.27 2252.35 17.23 o 3 7 1 346.12 356.97 2.96 o 4 7 1 50.61 66.16 0.83 o 5 7 1 32.22 34.53 0.68 o 6 7 1 0.38 0.19 0.19 o 7 7 1 554.18 544.47 5.37 o 8 7 1 117.90 113.01 1.60 o 9 7 1 102.39 94.47 1.63 o 10 7 1 11.00 10.93 0.59 o 11 7 1 0.65 1.13 0.36 o 12 7 1 10.07 12.65 0.82 o -13 8 1 3.38 5.12 0.81 o -12 8 1 6.52 7.57 0.61 o -11 8 1 0.47 0.18 0.32 o -10 8 1 3.23 3.79 0.41 o -9 8 1 2.67 2.15 0.32 o -8 8 1 56.72 55.61 1.01 o -7 8 1 972.22 935.40 9.59 o -6 8 1 0.34 0.84 0.45 o -5 8 1 186.41 163.52 1.69 o -4 8 1 0.56 1.65 0.17 o -3 8 1 255.09 280.37 2.40 o -2 8 1 2059.46 2369.97 18.14 o -1 8 1 41.71 47.09 0.68 o 0 8 1 122.77 91.13 1.01 o 1 8 1 0.42 1.47 0.16 o 2 8 1 1627.86 1898.46 14.59 o 3 8 1 410.68 456.85 3.73 o 4 8 1 197.09 225.50 2.19 o 5 8 1 12.26 11.98 0.43 o 6 8 1 11.43 9.38 0.40 o 7 8 1 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