#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:19:38 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180778 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/09/2010982.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_2010982_Fobs loop_ _publ_author_name 'Jene, Paul G.' 'Ibers, James A.' _publ_section_title ; 2-(1,3-Dithian-2-yl)benzaldehyde and N-{2-[2-(1,3-dioxan-2-yl)phenoxy]ethyl}phthalimide ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 705 _journal_page_last 707 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 70.685 _cell_angle_beta 88.010 _cell_angle_gamma 80.775 _cell_length_a 6.6363 _cell_length_b 8.1836 _cell_length_c 10.4677 _exptl_crystal_F_000 236.00 _reflns_d_resolution_high 0.7573 _cod_data_source_file bk1516Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 145fac in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 74.11 _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 _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 10.59 10.53 0.33 o 2 0 0 984.40 1107.55 28.45 o 3 0 0 15.58 15.89 0.42 o 4 0 0 1180.42 1203.96 5.88 o 5 0 0 48.16 40.77 1.22 o 6 0 0 50.06 45.71 1.42 o 7 0 0 95.01 99.79 2.37 o 8 0 0 17.01 17.30 1.14 o -8 1 0 57.62 60.31 2.08 o -7 1 0 24.52 29.11 1.31 o -6 1 0 24.95 27.44 1.19 o -5 1 0 355.85 339.02 2.71 o -4 1 0 79.56 76.76 0.86 o -3 1 0 839.73 882.83 11.55 o -2 1 0 124.97 122.68 2.85 o -1 1 0 4432.20 4136.24 82.39 o 0 1 0 518.83 547.01 3.27 o 1 1 0 849.06 891.50 21.07 o 2 1 0 3448.11 3670.27 20.81 o 3 1 0 11.08 8.89 0.46 o 4 1 0 1087.12 1181.61 8.32 o 5 1 0 888.43 947.25 7.63 o 6 1 0 56.48 49.42 1.49 o 7 1 0 81.58 83.58 2.15 o 8 1 0 8.52 5.27 0.65 o -8 2 0 52.05 54.99 2.04 o -7 2 0 45.08 49.38 1.74 o -6 2 0 8.68 7.46 0.46 o -5 2 0 102.43 108.22 1.49 o -4 2 0 30.81 31.65 0.92 o -3 2 0 365.29 380.73 5.39 o -2 2 0 31.62 33.17 0.42 o -1 2 0 789.11 763.64 12.30 o 0 2 0 5397.28 5500.75 24.35 o 1 2 0 25.93 31.64 0.88 o 2 2 0 1931.15 2063.16 27.23 o 3 2 0 6.35 5.31 0.26 o 4 2 0 533.86 499.45 6.18 o 5 2 0 19.40 15.40 0.78 o 6 2 0 358.57 349.45 4.26 o 7 2 0 3.54 2.72 0.48 o 8 2 0 17.75 12.37 0.95 o -7 3 0 1.83 1.90 0.38 o -6 3 0 196.87 226.43 10.96 o -5 3 0 0.43 0.88 0.25 o -4 3 0 11.34 9.30 0.34 o -3 3 0 742.31 764.51 4.72 o -2 3 0 48.61 50.24 0.88 o -1 3 0 651.38 687.22 5.82 o 0 3 0 77.57 82.18 1.09 o 1 3 0 969.33 1064.97 26.35 o 2 3 0 913.87 993.68 5.23 o 3 3 0 264.41 276.14 3.84 o 4 3 0 27.18 23.79 0.83 o 5 3 0 280.84 266.10 9.14 o 6 3 0 5.56 4.91 0.55 o 7 3 0 39.58 39.40 1.48 o 8 3 0 0.48 0.32 0.41 o -7 4 0 15.99 14.15 1.04 o -6 4 0 2.26 1.92 0.52 o -5 4 0 1.03 1.11 0.29 o -4 4 0 105.69 106.15 1.99 o -3 4 0 266.89 285.01 2.79 o -2 4 0 107.72 117.85 0.98 o -1 4 0 1167.01 1196.22 29.53 o 0 4 0 32.63 37.46 1.27 o 1 4 0 270.72 285.45 3.70 o 2 4 0 517.89 547.98 9.10 o 3 4 0 85.74 77.39 1.05 o 4 4 0 437.39 457.51 3.09 o 5 4 0 2.20 2.33 0.28 o 6 4 0 312.39 295.91 3.96 o 7 4 0 84.18 80.60 2.18 o 8 4 0 101.05 94.94 2.47 o -5 5 0 274.88 295.38 4.02 o -4 5 0 174.96 192.95 2.28 o -3 5 0 485.20 515.39 3.54 o -2 5 0 224.46 236.55 2.13 o -1 5 0 26.93 22.39 0.94 o 0 5 0 198.29 191.90 2.71 o 1 5 0 632.29 736.76 6.30 o 2 5 0 361.17 411.48 2.73 o 3 5 0 330.22 348.39 6.43 o 4 5 0 59.66 57.52 1.32 o 5 5 0 24.11 22.57 0.69 o 6 5 0 152.99 158.25 2.87 o 7 5 0 0.01 0.21 0.41 o 8 5 0 1.62 1.12 0.53 o -4 6 0 40.25 39.73 1.46 o -3 6 0 142.27 150.50 1.87 o -2 6 0 5.28 5.73 0.41 o -1 6 0 934.78 990.13 8.22 o 0 6 0 158.50 165.30 2.77 o 1 6 0 107.66 108.85 2.19 o 2 6 0 81.09 80.60 1.86 o 3 6 0 520.66 568.19 5.68 o 4 6 0 1.33 1.66 0.41 o 5 6 0 115.91 120.53 1.68 o 6 6 0 175.51 179.61 3.15 o 7 6 0 26.14 23.83 1.24 o -4 7 0 25.08 26.24 1.31 o -3 7 0 1.07 2.38 0.56 o -2 7 0 305.18 336.41 4.62 o -1 7 0 22.27 19.16 0.68 o 0 7 0 234.96 258.42 3.86 o 1 7 0 23.80 24.03 1.15 o 2 7 0 66.83 70.74 1.93 o 3 7 0 261.00 271.04 3.87 o 4 7 0 49.36 52.00 1.72 o 5 7 0 8.66 6.28 0.69 o -4 8 0 2.07 3.00 0.68 o -3 8 0 70.80 83.85 2.45 o -2 8 0 7.64 9.18 0.88 o -1 8 0 6.99 5.77 0.70 o 0 8 0 3.91 2.34 0.54 o 1 8 0 82.68 81.17 2.26 o 2 8 0 2.47 2.36 0.52 o 3 8 0 122.73 134.19 2.88 o 4 8 0 5.84 5.61 0.74 o 5 8 0 311.82 338.46 4.82 o -2 9 0 46.05 48.20 2.01 o -1 9 0 4.99 4.78 0.68 o 0 9 0 81.16 87.22 2.59 o 1 9 0 2.70 2.32 0.57 o 2 9 0 267.03 305.89 4.92 o 3 9 0 0.00 0.38 0.47 o 4 9 0 0.54 0.58 0.53 o 5 9 0 2.20 1.21 0.61 o -4 -9 1 3.73 1.38 0.62 o -3 -9 1 34.19 30.79 1.54 o -2 -9 1 2.89 3.92 0.69 o -1 -9 1 0.55 0.34 0.48 o 0 -9 1 0.04 0.67 0.53 o 1 -9 1 71.17 79.10 2.50 o 2 -9 1 0.53 1.06 0.58 o -6 -8 1 4.93 4.98 0.71 o -5 -8 1 31.69 30.16 1.46 o -4 -8 1 17.71 21.37 1.24 o -3 -8 1 1.62 2.60 0.60 o -2 -8 1 209.07 228.66 3.90 o -1 -8 1 82.61 83.28 2.34 o 0 -8 1 106.62 116.62 2.79 o 1 -8 1 7.51 6.19 0.73 o 2 -8 1 65.07 70.93 2.22 o 3 -8 1 2.71 3.50 0.68 o -6 -7 1 46.17 47.50 1.71 o -5 -7 1 11.47 13.07 0.95 o -4 -7 1 18.86 19.40 1.10 o -3 -7 1 526.90 592.15 6.55 o -2 -7 1 31.63 31.23 1.34 o -1 -7 1 38.69 43.57 1.55 o 0 -7 1 228.25 244.40 3.86 o 1 -7 1 0.51 0.44 0.34 o 2 -7 1 64.84 68.39 1.33 o 3 -7 1 13.85 12.72 0.91 o -6 -6 1 95.47 107.75 2.42 o -5 -6 1 473.15 535.61 5.73 o -4 -6 1 27.00 26.73 1.17 o -3 -6 1 35.30 41.03 1.41 o -2 -6 1 76.86 79.62 1.98 o 0 -6 1 206.20 212.42 3.21 o 1 -6 1 178.03 169.37 2.82 o 2 -6 1 130.74 135.04 1.75 o 3 -6 1 83.51 86.17 1.46 o 4 -6 1 137.02 156.46 2.07 o -8 -5 1 163.61 157.11 3.25 o -7 -5 1 0.53 0.51 0.40 o -6 -5 1 102.34 106.40 2.96 o -5 -5 1 36.80 37.16 0.89 o -4 -5 1 228.05 234.77 3.30 o -3 -5 1 65.57 60.58 0.98 o -2 -5 1 66.79 76.69 1.74 o -1 -5 1 1255.11 1413.78 10.33 o 0 -5 1 335.71 337.55 3.84 o 1 -5 1 22.09 20.76 0.92 o 2 -5 1 2.39 1.66 0.26 o 3 -5 1 225.42 252.79 3.26 o 4 -5 1 67.18 66.44 1.23 o 5 -5 1 73.36 82.32 2.14 o 6 -5 1 3.00 2.65 0.61 o -8 -4 1 0.41 -0.22 0.44 o -7 -4 1 5.50 4.78 0.59 o -6 -4 1 2.13 1.90 0.38 o -5 -4 1 18.45 18.76 0.62 o -4 -4 1 288.72 308.13 2.47 o -3 -4 1 275.76 273.63 2.14 o -2 -4 1 41.59 44.85 0.73 o -1 -4 1 699.25 731.28 9.47 o 0 -4 1 1.64 3.49 0.41 o 1 -4 1 842.05 989.46 7.38 o 2 -4 1 78.96 79.28 0.78 o 3 -4 1 3.94 5.97 1.43 o 4 -4 1 283.52 302.04 3.83 o 5 -4 1 29.58 29.58 1.20 o 6 -4 1 29.57 30.43 1.32 o 7 -4 1 4.35 3.94 0.67 o -8 -3 1 88.65 83.56 2.35 o -7 -3 1 1.27 0.77 0.36 o -6 -3 1 91.05 96.86 1.41 o -5 -3 1 7.01 6.28 0.36 o -4 -3 1 1430.32 1421.62 20.83 o -3 -3 1 3.90 2.54 0.23 o -2 -3 1 990.90 1017.24 10.82 o -1 -3 1 438.81 455.83 2.51 o 0 -3 1 27.60 29.48 0.85 o 1 -3 1 188.38 196.95 7.66 o 2 -3 1 12.61 14.18 0.31 o 3 -3 1 134.67 138.77 3.20 o 4 -3 1 202.33 226.19 2.21 o 5 -3 1 53.13 56.28 1.88 o 6 -3 1 2.46 1.75 0.33 o 7 -3 1 3.80 3.97 0.63 o -8 -2 1 62.17 54.36 1.88 o -7 -2 1 68.75 63.70 1.84 o -6 -2 1 3.41 3.03 0.44 o -5 -2 1 472.22 486.20 4.97 o -4 -2 1 49.86 45.64 1.16 o -3 -2 1 290.18 304.97 2.09 o -2 -2 1 123.60 126.80 1.14 o -1 -2 1 161.67 148.89 5.22 o 0 -2 1 6.73 6.38 0.36 o 1 -2 1 3301.57 3604.14 43.70 o 2 -2 1 255.06 258.78 1.39 o 3 -2 1 335.77 335.89 4.08 o 4 -2 1 392.67 407.46 12.80 o 5 -2 1 42.90 40.64 0.95 o 6 -2 1 0.46 -0.05 0.23 o 7 -2 1 16.11 17.52 1.30 o 8 -2 1 145.58 190.77 3.82 o -8 -1 1 119.30 100.81 2.58 o -7 -1 1 47.37 43.58 1.54 o -6 -1 1 218.70 199.71 3.11 o -5 -1 1 13.20 13.21 0.72 o -3 -1 1 11.95 11.04 0.50 o -2 -1 1 946.18 896.13 5.89 o -1 -1 1 27.42 29.86 0.84 o 0 -1 1 3947.14 4482.67 26.66 o 1 -1 1 0.34 1.51 0.14 o 2 -1 1 333.19 343.24 4.54 o 3 -1 1 56.58 53.82 1.69 o 4 -1 1 0.45 0.72 0.27 o 5 -1 1 60.67 64.32 1.13 o 6 -1 1 104.18 99.95 2.19 o 7 -1 1 92.31 91.32 1.62 o 8 -1 1 0.13 0.85 0.59 o -8 0 1 66.04 61.38 2.05 o -7 0 1 52.08 64.48 2.07 o -6 0 1 286.04 301.77 3.99 o -4 0 1 603.58 676.49 5.57 o -3 0 1 78.29 62.68 1.14 o -2 0 1 5450.13 4878.86 26.98 o -1 0 1 1257.86 1118.69 7.01 o 0 0 1 290.01 303.44 2.64 o 1 0 1 2449.28 2752.49 11.76 o 2 0 1 4.60 23.11 0.42 o 3 0 1 732.04 690.66 7.64 o 4 0 1 22.42 19.96 0.78 o 5 0 1 277.56 287.43 2.48 o 6 0 1 10.88 10.14 0.51 o 7 0 1 77.27 79.14 2.07 o 8 0 1 56.92 63.29 2.11 o -7 1 1 67.89 76.58 2.14 o -6 1 1 14.76 13.78 0.85 o -5 1 1 221.76 212.21 2.90 o -4 1 1 21.07 26.50 1.10 o -3 1 1 498.69 557.47 15.11 o -2 1 1 5197.97 5987.69 65.46 o -1 1 1 51.11 56.71 0.43 o 0 1 1 80.96 95.79 0.90 o 1 1 1 243.09 283.77 1.32 o 2 1 1 5492.87 5687.12 43.15 o 3 1 1 283.05 310.97 5.93 o 4 1 1 67.04 62.09 0.98 o 5 1 1 24.80 22.90 0.95 o 6 1 1 3.06 2.36 0.41 o 7 1 1 60.95 57.92 1.81 o 8 1 1 3.28 3.05 0.56 o -7 2 1 9.19 7.88 0.74 o -6 2 1 30.71 27.59 1.14 o -5 2 1 212.04 226.86 4.11 o -4 2 1 36.61 40.79 0.70 o -3 2 1 352.59 337.84 1.82 o -2 2 1 306.50 300.91 5.12 o -1 2 1 2042.16 2030.08 14.97 o 0 2 1 2185.46 2267.01 28.94 o 1 2 1 65.16 80.93 1.06 o 2 2 1 31.02 36.32 0.51 o 3 2 1 324.36 360.09 2.18 o 4 2 1 172.66 178.30 2.03 o 5 2 1 91.28 87.20 1.68 o 6 2 1 52.30 45.70 1.46 o 7 2 1 279.08 280.28 4.00 o 8 2 1 2.98 1.98 0.55 o -7 3 1 1.12 2.09 0.51 o -6 3 1 11.24 10.03 0.53 o -5 3 1 183.70 200.98 4.12 o -4 3 1 145.28 141.20 1.24 o -3 3 1 958.18 1020.74 8.48 o -2 3 1 130.10 129.55 1.97 o -1 3 1 67.16 54.34 0.47 o 0 3 1 272.60 285.17 4.15 o 1 3 1 2943.79 3278.99 36.27 o 2 3 1 872.26 946.87 7.57 o 3 3 1 875.83 1022.40 9.51 o 4 3 1 958.73 1023.12 13.86 o 5 3 1 7.32 6.97 0.36 o 6 3 1 97.56 90.75 2.05 o 7 3 1 0.36 0.79 0.41 o 8 3 1 31.38 25.85 1.29 o -6 4 1 112.31 130.96 4.11 o -5 4 1 0.01 -0.01 0.21 o -4 4 1 305.67 316.72 4.90 o -3 4 1 38.86 42.25 1.15 o -2 4 1 14.68 13.67 1.52 o -1 4 1 362.68 344.69 1.49 o 0 4 1 45.34 32.13 2.55 o 1 4 1 852.06 922.50 4.49 o 2 4 1 1302.72 1606.67 18.32 o 3 4 1 33.01 41.26 0.74 o 4 4 1 8.30 7.21 0.89 o 5 4 1 135.59 135.71 1.55 o 6 4 1 134.37 129.74 2.50 o 7 4 1 195.49 178.55 3.23 o 8 4 1 15.35 12.05 0.94 o -5 5 1 62.64 68.66 1.82 o -4 5 1 71.28 73.92 1.45 o -3 5 1 181.72 187.91 4.12 o -2 5 1 3.96 4.80 0.24 o -1 5 1 260.88 268.18 1.34 o 0 5 1 11.19 14.86 0.46 o 1 5 1 1926.28 1985.00 27.99 o 2 5 1 62.31 70.96 0.98 o 3 5 1 1.31 0.92 0.42 o 4 5 1 132.82 131.82 1.55 o 5 5 1 4.52 3.98 0.67 o 6 5 1 328.24 322.07 4.27 o 7 5 1 0.03 0.61 0.40 o 8 5 1 45.01 47.48 1.81 o -5 6 1 62.92 65.20 1.98 o -4 6 1 70.38 77.24 2.03 o -3 6 1 93.14 101.11 2.29 o -2 6 1 603.04 674.19 13.46 o -1 6 1 59.13 57.75 1.00 o 0 6 1 17.71 16.96 0.88 o 1 6 1 86.80 85.52 1.87 o 2 6 1 58.43 58.62 1.54 o 3 6 1 11.51 10.02 0.45 o 4 6 1 92.33 104.37 2.07 o 5 6 1 214.35 219.06 2.25 o 6 6 1 140.76 150.21 2.88 o 7 6 1 0.39 0.51 0.47 o -4 7 1 21.24 22.11 1.22 o -3 7 1 13.28 12.02 0.94 o -2 7 1 9.00 6.79 0.69 o -1 7 1 5.23 4.70 0.58 o 0 7 1 64.72 64.98 1.85 o 1 7 1 752.26 806.32 7.47 o 2 7 1 126.49 131.49 2.54 o 3 7 1 284.45 307.35 4.07 o 4 7 1 14.93 13.19 0.84 o 5 7 1 61.37 61.26 1.76 o -4 8 1 0.43 0.08 0.54 o -3 8 1 1.01 1.93 0.60 o -2 8 1 369.97 387.30 5.29 o -1 8 1 8.20 7.03 0.72 o 0 8 1 120.04 112.97 2.67 o 1 8 1 2.83 0.83 0.40 o 2 8 1 53.52 63.20 1.95 o 3 8 1 14.01 12.63 0.89 o 4 8 1 6.56 4.14 0.62 o 5 8 1 33.64 34.91 1.49 o -3 9 1 55.98 66.31 2.30 o -2 9 1 0.45 0.43 0.48 o -1 9 1 3.61 2.47 0.59 o 0 9 1 151.31 162.62 3.45 o 1 9 1 0.04 -0.12 0.43 o 2 9 1 19.00 16.91 1.12 o 3 9 1 270.54 303.74 4.70 o 4 9 1 0.00 0.33 0.49 o 5 9 1 36.79 36.22 1.59 o 0 10 1 43.17 40.16 1.83 o 1 10 1 4.67 3.63 0.70 o 2 10 1 62.81 64.07 2.28 o 3 10 1 4.42 2.80 0.63 o -3 -9 2 4.22 4.05 0.70 o -2 -9 2 60.79 60.20 2.12 o -1 -9 2 0.11 0.16 0.46 o 0 -9 2 22.05 19.70 1.26 o 1 -9 2 13.68 14.29 1.14 o -5 -8 2 96.06 104.15 2.76 o -4 -8 2 66.82 66.28 2.19 o -3 -8 2 16.36 12.50 0.99 o -2 -8 2 12.58 13.30 1.00 o -1 -8 2 14.98 16.50 1.06 o 0 -8 2 8.89 8.29 0.82 o 1 -8 2 2.00 1.88 0.39 o 2 -8 2 2.04 1.87 0.56 o 3 -8 2 78.64 94.00 2.69 o -6 -7 2 16.26 14.79 1.12 o -5 -7 2 252.94 270.60 4.24 o -4 -7 2 132.99 140.26 2.98 o -3 -7 2 0.91 1.02 0.41 o -2 -7 2 24.70 27.07 1.26 o -1 -7 2 58.81 58.76 1.85 o 0 -7 2 289.21 325.76 4.59 o 1 -7 2 11.21 9.45 0.53 o 2 -7 2 41.58 44.50 1.27 o 3 -7 2 24.11 28.83 0.95 o -6 -6 2 105.02 117.79 2.65 o -5 -6 2 443.96 497.43 5.74 o -4 -6 2 2.54 3.60 0.56 o -3 -6 2 2.43 2.37 0.46 o -2 -6 2 21.00 16.11 0.94 o -1 -6 2 245.55 260.85 3.76 o 0 -6 2 7.66 6.94 0.64 o 1 -6 2 22.24 20.75 1.04 o 2 -6 2 28.41 28.24 0.84 o 3 -6 2 5.11 5.23 0.45 o 4 -6 2 4.61 4.17 0.63 o 5 -6 2 25.40 31.16 1.48 o -7 -5 2 42.91 39.14 1.53 o -6 -5 2 30.65 28.45 0.83 o -5 -5 2 14.40 14.33 0.75 o -4 -5 2 23.01 21.54 0.99 o -3 -5 2 825.66 896.27 7.57 o -2 -5 2 15.22 15.67 0.85 o -1 -5 2 10.30 10.63 0.72 o 0 -5 2 436.90 460.93 4.76 o 1 -5 2 139.34 149.58 2.52 o 2 -5 2 91.57 88.12 1.35 o 3 -5 2 11.12 10.28 0.51 o 4 -5 2 80.49 94.36 2.23 o 5 -5 2 12.82 10.90 0.89 o 6 -5 2 28.80 31.25 1.50 o -8 -4 2 74.28 77.14 2.32 o -7 -4 2 0.50 0.59 0.38 o -6 -4 2 343.32 370.05 9.73 o -5 -4 2 16.03 13.12 0.85 o -4 -4 2 211.27 208.58 3.54 o -3 -4 2 215.65 224.11 3.70 o -2 -4 2 0.34 0.17 0.18 o -1 -4 2 77.90 78.73 1.63 o 0 -4 2 2.79 2.96 0.38 o 1 -4 2 98.69 90.42 1.73 o 2 -4 2 280.76 309.91 5.15 o 3 -4 2 28.82 28.79 0.74 o 4 -4 2 0.71 0.65 0.35 o 5 -4 2 7.99 6.69 0.67 o 6 -4 2 4.12 3.78 0.60 o 7 -4 2 26.20 28.08 1.47 o -8 -3 2 0.31 0.85 0.48 o -7 -3 2 8.30 7.81 0.72 o -6 -3 2 7.24 6.25 0.42 o 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