#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201049.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_2201049_Fobs loop_ _publ_author_name 'Munshi, Parthapratim' 'Guru Row, T. N.' _publ_section_title ; 2H-Thiochromen-2-one ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o353 _journal_page_last o354 _journal_volume 58 _journal_year 2002 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.530 _cell_angle_gamma 90.000 _cell_length_a 3.8899 _cell_length_b 8.4355 _cell_length_c 11.4569 _exptl_crystal_F_000 168.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file cf6156Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' thio in P 1 c 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 75.54 _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+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 0 1 -13 19.10 22.91 2.12 o 1 1 -13 22.72 24.03 1.58 o 0 2 -13 15.53 15.61 1.30 o 1 2 -13 23.83 27.32 1.68 o -1 0 -12 57.29 60.82 3.36 o 0 0 -12 44.37 44.27 2.70 o 1 0 -12 56.39 58.19 3.24 o 2 0 -12 32.99 33.41 2.63 o -1 1 -12 2.66 2.63 0.95 o 0 1 -12 26.56 27.07 1.52 o 1 1 -12 17.05 18.43 1.33 o 2 1 -12 5.00 6.17 0.86 o -1 2 -12 10.64 12.41 1.13 o 0 2 -12 0.90 1.22 0.54 o 1 2 -12 19.81 21.52 1.43 o 2 2 -12 5.94 4.92 0.84 o -1 3 -12 30.03 31.63 2.49 o 0 3 -12 46.48 49.97 4.67 o 1 3 -12 0.35 0.33 0.40 o 2 3 -12 7.16 8.83 1.07 o 0 4 -12 6.05 6.12 0.92 o 1 4 -12 8.18 10.80 1.13 o -2 1 -11 21.32 22.95 1.70 o -1 1 -11 21.67 24.57 2.98 o 0 1 -11 53.25 56.53 2.05 o 1 1 -11 54.57 54.95 2.13 o 2 1 -11 19.30 19.50 1.65 o 3 1 -11 1.70 2.48 0.72 o -2 2 -11 8.58 10.50 1.53 o -1 2 -11 38.84 38.91 1.84 o 0 2 -11 34.53 35.97 1.39 o 1 2 -11 28.92 31.21 1.62 o 2 2 -11 13.52 14.69 1.23 o -1 3 -11 0.07 0.07 0.41 o 0 3 -11 14.58 15.28 1.56 o 1 3 -11 36.78 37.67 1.49 o 2 3 -11 30.23 29.77 1.74 o -1 4 -11 29.04 27.33 2.40 o 0 4 -11 29.75 27.56 1.66 o 1 4 -11 10.33 10.24 0.84 o 2 4 -11 28.92 34.12 1.85 o -1 5 -11 10.63 10.25 1.11 o 0 5 -11 27.44 28.91 1.76 o 1 5 -11 25.09 27.84 1.74 o -1 0 -10 129.75 136.59 4.28 o 0 0 -10 116.18 121.30 3.99 o 1 0 -10 82.98 87.46 3.58 o 2 0 -10 19.48 20.38 1.91 o 3 0 -10 14.94 18.44 2.02 o -2 1 -10 15.01 13.38 1.09 o -1 1 -10 33.21 33.01 1.57 o 0 1 -10 34.08 37.25 1.58 o 1 1 -10 13.05 12.64 1.02 o 2 1 -10 25.55 27.31 1.55 o 3 1 -10 4.75 4.72 0.90 o -2 2 -10 10.11 13.57 1.65 o -1 2 -10 12.88 12.32 0.83 o 0 2 -10 99.30 100.91 2.17 o 1 2 -10 14.11 13.98 1.07 o 2 2 -10 1.74 1.50 0.55 o 3 2 -10 14.46 14.94 1.32 o -2 3 -10 34.72 38.34 1.91 o -1 3 -10 95.37 96.73 2.78 o 0 3 -10 8.56 9.09 1.18 o 1 3 -10 65.49 64.73 3.13 o 2 3 -10 38.85 41.48 1.95 o 3 3 -10 28.41 28.96 1.77 o -2 4 -10 15.51 16.59 1.53 o -1 4 -10 8.38 10.27 1.02 o 0 4 -10 4.30 4.78 0.59 o 1 4 -10 44.45 43.88 1.58 o 2 4 -10 22.94 23.31 1.48 o -1 5 -10 2.48 2.50 0.66 o 0 5 -10 23.04 21.60 1.42 o 1 5 -10 14.56 15.82 1.01 o 2 5 -10 14.25 14.37 1.01 o -1 6 -10 28.51 28.31 2.54 o 0 6 -10 43.25 46.34 2.14 o 1 6 -10 21.75 22.10 1.23 o -3 1 -9 26.78 27.46 1.70 o -2 1 -9 12.63 12.60 1.54 o -1 1 -9 83.37 80.82 2.27 o 0 1 -9 112.33 114.14 2.58 o 1 1 -9 75.58 77.62 2.26 o 2 1 -9 20.90 20.45 1.30 o 3 1 -9 25.47 26.50 1.62 o -2 2 -9 52.73 52.42 2.02 o -1 2 -9 6.74 5.57 0.71 o 0 2 -9 82.39 82.50 2.24 o 1 2 -9 112.37 121.06 4.98 o 2 2 -9 57.70 63.49 2.24 o 3 2 -9 5.85 6.68 0.92 o -2 3 -9 0.89 1.47 0.54 o -1 3 -9 8.02 7.84 0.83 o 0 3 -9 50.26 52.43 1.59 o 1 3 -9 46.28 50.99 4.23 o 2 3 -9 21.40 21.03 1.36 o 3 3 -9 2.77 3.10 0.71 o -2 4 -9 33.02 35.45 1.86 o -1 4 -9 64.97 58.58 2.17 o 0 4 -9 28.26 29.86 1.50 o 1 4 -9 29.56 30.11 1.07 o 2 4 -9 48.47 50.81 1.67 o 3 4 -9 12.45 12.95 1.20 o -2 5 -9 12.48 13.38 1.26 o -1 5 -9 26.71 25.87 1.54 o 0 5 -9 13.27 14.17 1.11 o 1 5 -9 48.04 50.94 1.77 o 2 5 -9 4.34 5.03 0.63 o -1 6 -9 2.09 2.68 0.72 o 0 6 -9 14.97 15.16 1.25 o 1 6 -9 7.26 7.38 0.64 o 2 6 -9 0.23 0.56 0.41 o 0 7 -9 18.18 22.10 1.55 o 1 7 -9 17.20 17.94 1.13 o -3 0 -8 23.34 23.32 2.16 o -2 0 -8 60.42 58.00 2.66 o -1 0 -8 191.99 197.61 4.38 o 0 0 -8 173.54 166.11 5.14 o 1 0 -8 6.35 8.38 1.06 o 2 0 -8 58.05 60.07 2.91 o 3 0 -8 31.65 32.62 2.40 o 4 0 -8 7.03 7.52 1.43 o -3 1 -8 13.22 13.04 1.17 o -2 1 -8 40.81 40.20 1.67 o -1 1 -8 30.22 30.96 1.28 o 0 1 -8 16.86 15.79 0.72 o 1 1 -8 11.48 11.27 0.87 o 2 1 -8 13.11 11.64 0.97 o 3 1 -8 8.71 9.88 1.01 o -3 2 -8 7.39 8.33 0.97 o -2 2 -8 16.77 16.06 1.10 o -1 2 -8 236.16 231.36 4.95 o 0 2 -8 79.56 82.71 1.46 o 1 2 -8 67.33 67.65 2.02 o 2 2 -8 19.72 20.75 1.25 o 3 2 -8 10.14 10.82 1.11 o -3 3 -8 21.91 25.08 1.61 o -2 3 -8 112.48 110.80 2.85 o -1 3 -8 84.62 84.14 3.79 o 0 3 -8 282.92 293.37 11.53 o 1 3 -8 134.92 137.39 6.30 o 2 3 -8 111.61 111.06 2.92 o 3 3 -8 9.41 11.34 1.10 o -2 4 -8 10.81 10.75 1.04 o -1 4 -8 39.34 38.19 1.89 o 0 4 -8 134.95 140.58 2.90 o 1 4 -8 94.42 93.58 1.75 o 2 4 -8 2.36 3.21 0.45 o 3 4 -8 5.77 6.96 0.89 o -2 5 -8 9.75 10.74 1.11 o -1 5 -8 8.51 8.98 0.93 o 0 5 -8 4.17 4.95 0.72 o 1 5 -8 24.17 25.46 0.98 o 2 5 -8 15.57 15.48 0.91 o 3 5 -8 7.79 7.95 0.99 o -2 6 -8 27.88 26.55 1.71 o -1 6 -8 24.11 25.04 1.57 o 0 6 -8 10.15 12.52 1.11 o 1 6 -8 15.95 16.81 0.85 o 2 6 -8 9.30 10.82 1.05 o -1 7 -8 2.37 2.13 0.73 o 0 7 -8 3.93 3.44 0.75 o 1 7 -8 0.89 1.10 0.70 o 2 7 -8 0.24 0.23 0.39 o 0 8 -8 10.74 11.96 1.22 o -3 1 -7 5.59 5.77 0.82 o -2 1 -7 163.72 160.51 3.16 o -1 1 -7 174.47 178.95 2.79 o 0 1 -7 85.48 84.74 2.73 o 1 1 -7 64.81 61.09 2.20 o 2 1 -7 131.50 135.92 2.93 o 3 1 -7 21.35 23.26 1.40 o 4 1 -7 15.67 15.77 1.31 o -3 2 -7 38.09 39.60 3.49 o -2 2 -7 12.12 11.18 0.90 o -1 2 -7 128.42 127.37 2.07 o 0 2 -7 154.84 152.42 6.54 o 1 2 -7 132.86 131.21 4.53 o 2 2 -7 53.13 51.49 1.39 o 3 2 -7 40.14 41.55 1.84 o 4 2 -7 0.91 0.99 0.95 o -3 3 -7 1.67 2.07 0.52 o -2 3 -7 5.47 6.06 0.74 o -1 3 -7 10.85 9.54 0.64 o 0 3 -7 2.90 2.99 0.43 o 1 3 -7 16.68 16.77 0.82 o 2 3 -7 2.39 2.25 0.44 o 3 3 -7 0.30 0.42 0.52 o -3 4 -7 25.61 29.87 2.42 o -2 4 -7 26.51 26.58 1.50 o -1 4 -7 30.96 28.78 1.44 o 0 4 -7 63.74 63.11 1.52 o 1 4 -7 187.69 192.66 5.07 o 2 4 -7 63.31 65.81 1.48 o 3 4 -7 4.30 6.12 0.68 o -2 5 -7 11.42 10.58 1.05 o -1 5 -7 17.61 16.62 1.18 o 0 5 -7 123.45 125.53 2.94 o 1 5 -7 17.45 18.28 0.82 o 2 5 -7 29.26 28.40 1.83 o 3 5 -7 18.30 19.68 1.39 o -2 6 -7 12.94 11.12 1.13 o -1 6 -7 5.08 3.72 0.72 o 0 6 -7 50.99 52.48 4.01 o 1 6 -7 0.60 0.37 0.38 o 2 6 -7 0.81 1.21 0.42 o 3 6 -7 1.70 2.40 0.64 o -2 7 -7 26.40 26.41 2.49 o -1 7 -7 53.56 56.68 2.36 o 0 7 -7 38.83 39.15 1.89 o 1 7 -7 26.14 27.69 1.26 o 2 7 -7 5.95 7.29 0.74 o -1 8 -7 18.69 21.80 1.59 o 0 8 -7 19.73 18.23 2.01 o 1 8 -7 14.93 16.60 1.91 o -3 0 -6 75.91 73.70 3.56 o -2 0 -6 197.93 196.92 3.26 o -1 0 -6 252.74 245.08 4.61 o 0 0 -6 46.41 45.68 2.38 o 1 0 -6 686.84 734.99 6.08 o 2 0 -6 127.19 132.77 3.86 o 3 0 -6 22.89 22.48 1.87 o 4 0 -6 7.48 9.09 1.47 o -3 1 -6 11.17 12.03 1.07 o -2 1 -6 42.97 45.27 1.61 o -1 1 -6 32.64 27.67 1.67 o 0 1 -6 281.92 322.03 9.48 o 1 1 -6 9.22 8.83 0.51 o 2 1 -6 9.62 9.64 0.64 o 3 1 -6 6.78 7.67 0.87 o 4 1 -6 2.28 2.62 0.82 o -3 2 -6 15.65 16.52 1.25 o -2 2 -6 152.26 147.20 2.95 o -1 2 -6 129.20 134.56 3.61 o 0 2 -6 124.32 118.55 4.33 o 1 2 -6 44.17 42.96 1.37 o 2 2 -6 12.56 12.71 0.72 o 3 2 -6 76.74 77.95 2.39 o 4 2 -6 23.99 21.38 2.13 o -3 3 -6 54.96 56.46 2.53 o -2 3 -6 121.28 120.85 3.34 o -1 3 -6 319.52 328.46 6.44 o 0 3 -6 202.72 217.47 6.89 o 1 3 -6 256.17 260.37 9.29 o 2 3 -6 59.58 59.21 1.51 o 3 3 -6 14.28 15.04 0.91 o 4 3 -6 22.22 18.78 2.08 o -3 4 -6 8.91 9.47 0.83 o -2 4 -6 27.66 29.78 1.20 o -1 4 -6 112.34 108.24 2.61 o 0 4 -6 140.88 144.60 5.15 o 1 4 -6 38.42 43.94 1.47 o 2 4 -6 24.89 25.75 0.91 o 3 4 -6 3.61 3.22 0.54 o -3 5 -6 10.92 11.23 1.13 o -2 5 -6 2.05 1.60 0.57 o -1 5 -6 64.78 62.01 2.12 o 0 5 -6 73.26 74.30 1.66 o 1 5 -6 35.94 37.66 1.24 o 2 5 -6 21.76 21.52 1.04 o 3 5 -6 2.43 3.00 0.78 o -2 6 -6 7.12 8.76 0.99 o -1 6 -6 72.81 72.63 3.06 o 0 6 -6 37.12 37.61 1.68 o 1 6 -6 36.52 38.68 1.84 o 2 6 -6 17.92 16.95 1.40 o 3 6 -6 19.60 20.35 1.45 o -2 7 -6 3.49 3.08 1.13 o -1 7 -6 0.22 0.02 0.51 o 0 7 -6 11.87 11.30 1.07 o 1 7 -6 1.25 1.13 0.45 o 2 7 -6 5.44 5.55 0.76 o -1 8 -6 10.87 10.81 1.19 o 0 8 -6 18.02 18.09 1.38 o 1 8 -6 0.26 1.00 0.79 o 2 8 -6 33.18 34.87 1.92 o 0 9 -6 13.37 14.99 1.87 o -4 1 -5 3.66 2.83 0.77 o -3 1 -5 129.56 129.36 3.23 o -2 1 -5 159.66 153.61 2.13 o -1 1 -5 22.62 18.98 0.76 o 0 1 -5 79.05 81.04 5.38 o 1 1 -5 397.95 410.61 15.19 o 2 1 -5 80.54 81.94 1.85 o 3 1 -5 110.89 115.50 4.15 o 4 1 -5 3.85 4.38 1.09 o -3 2 -5 36.36 35.86 1.37 o -2 2 -5 80.86 76.23 2.04 o -1 2 -5 49.23 53.07 1.42 o 0 2 -5 173.36 187.20 6.30 o 1 2 -5 145.66 143.61 4.23 o 2 2 -5 191.94 188.56 7.57 o 3 2 -5 18.82 18.89 0.95 o 4 2 -5 31.21 29.70 2.43 o -3 3 -5 0.12 0.02 0.37 o -2 3 -5 2.72 3.11 0.69 o -1 3 -5 46.85 45.31 1.74 o 0 3 -5 118.26 139.78 5.16 o 1 3 -5 78.03 84.05 1.34 o 2 3 -5 24.38 23.68 0.95 o 3 3 -5 3.82 3.60 0.54 o 4 3 -5 10.73 9.49 1.06 o -3 4 -5 4.60 4.91 0.63 o -2 4 -5 49.68 47.87 1.46 o -1 4 -5 88.68 87.81 2.40 o 0 4 -5 278.61 282.38 4.72 o 1 4 -5 152.16 155.71 6.97 o 2 4 -5 16.40 17.57 0.72 o 3 4 -5 11.30 12.83 1.37 o 4 4 -5 5.03 6.00 0.91 o -3 5 -5 9.94 9.62 0.73 o -2 5 -5 41.10 38.65 1.78 o -1 5 -5 165.86 162.14 4.86 o 0 5 -5 41.47 41.77 1.20 o 1 5 -5 36.86 35.85 1.17 o 2 5 -5 43.70 44.63 1.44 o 3 5 -5 6.78 7.39 0.88 o -3 6 -5 13.48 13.52 1.29 o -2 6 -5 10.40 11.03 1.07 o -1 6 -5 56.71 53.74 2.04 o 0 6 -5 12.41 13.20 0.78 o 1 6 -5 0.29 0.36 0.36 o 2 6 -5 6.74 6.70 0.66 o 3 6 -5 1.25 1.93 0.62 o -2 7 -5 37.78 37.75 1.97 o -1 7 -5 50.37 51.83 2.13 o 0 7 -5 21.97 23.37 1.39 o 1 7 -5 59.16 57.52 1.94 o 2 7 -5 39.93 38.52 1.88 o 3 7 -5 11.09 12.11 1.22 o -2 8 -5 4.07 3.32 1.10 o -1 8 -5 21.45 19.93 1.92 o 0 8 -5 20.11 22.66 1.46 o 1 8 -5 0.10 0.41 0.57 o 2 8 -5 22.26 23.89 1.59 o 0 9 -5 1.78 2.59 0.69 o 1 9 -5 0.81 0.89 0.82 o -4 0 -4 78.49 84.12 4.20 o -3 0 -4 149.21 154.61 4.85 o -2 0 -4 146.98 143.07 3.95 o -1 0 -4 378.53 400.70 5.09 o 0 0 -4 1845.77 2043.06 14.47 o 1 0 -4 167.21 161.33 1.83 o 2 0 -4 67.14 72.51 1.63 o 3 0 -4 3.74 4.89 0.62 o 4 0 -4 5.72 4.83 1.09 o -4 1 -4 4.32 4.82 0.88 o -3 1 -4 26.75 27.41 1.49 o -2 1 -4 25.59 23.96 0.73 o -1 1 -4 532.15 596.24 6.50 o 0 1 -4 426.14 469.86 22.02 o 1 1 -4 4.06 3.63 0.31 o 2 1 -4 178.24 202.38 2.83 o 3 1 -4 21.65 21.02 0.90 o 4 1 -4 1.00 0.93 0.50 o -4 2 -4 5.94 6.52 0.96 o -3 2 -4 24.46 23.70 1.09 o -2 2 -4 36.44 33.08 1.33 o -1 2 -4 93.73 93.40 1.34 o 0 2 -4 61.94 61.55 1.78 o 1 2 -4 70.84 69.42 1.54 o 2 2 -4 289.97 311.59 5.50 o 3 2 -4 172.32 168.34 6.35 o 4 2 -4 1.45 1.26 0.59 o -4 3 -4 8.45 9.98 1.13 o -3 3 -4 32.93 31.15 1.28 o -2 3 -4 76.15 73.12 2.01 o -1 3 -4 196.45 202.05 3.12 o 0 3 -4 747.27 873.82 11.17 o 1 3 -4 363.38 398.82 10.18 o 2 3 -4 130.66 129.93 3.60 o 3 3 -4 47.11 47.63 2.47 o 4 3 -4 30.27 28.09 3.30 o -3 4 -4 4.45 5.21 0.63 o -2 4 -4 15.52 15.01 0.84 o -1 4 -4 93.61 96.93 3.03 o 0 4 -4 157.97 178.40 2.19 o 1 4 -4 122.79 130.06 5.00 o 2 4 -4 3.11 3.20 0.45 o 3 4 -4 10.23 9.55 0.94 o 4 4 -4 15.53 17.83 1.40 o -3 5 -4 8.63 9.37 0.71 o -2 5 -4 76.64 74.08 1.95 o -1 5 -4 99.12 97.15 2.46 o 0 5 -4 7.98 8.40 0.58 o 1 5 -4 23.87 22.53 0.90 o 2 5 -4 7.95 8.09 0.64 o 3 5 -4 6.56 6.42 0.85 o -3 6 -4 16.17 17.96 1.14 o -2 6 -4 156.91 156.79 3.64 o -1 6 -4 48.43 46.23 1.84 o 0 6 -4 53.78 52.24 1.40 o 1 6 -4 44.67 42.09 1.37 o 2 6 -4 49.69 46.65 1.92 o 3 6 -4 1.65 2.63 0.65 o -2 7 -4 6.92 7.37 0.96 o -1 7 -4 28.79 27.72 1.55 o 0 7 -4 2.76 3.63 0.73 o 1 7 -4 45.28 46.35 2.03 o 2 7 -4 1.18 1.00 0.53 o 3 7 -4 0.03 0.60 0.53 o -2 8 -4 7.88 9.21 1.14 o -1 8 -4 4.70 4.96 0.84 o 0 8 -4 4.59 4.80 0.83 o 1 8 -4 78.62 77.01 2.56 o 2 8 -4 27.45 26.62 1.65 o -1 9 -4 5.49 7.33 1.05 o 0 9 -4 16.64 19.43 1.44 o 1 9 -4 3.86 3.97 1.07 o -4 1 -3 40.36 44.83 2.15 o -3 1 -3 54.54 54.53 2.00 o -2 1 -3 99.79 88.55 2.46 o -1 1 -3 195.57 206.01 10.85 o 0 1 -3 371.73 380.50 18.63 o 1 1 -3 160.76 165.55 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