#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/88/2018847.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_2018847_Fobs loop_ _publ_author_name 'Y\'epes, Andr\'es F.' 'Palma, Alirio' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; Three closely related thienyl-substituted 1,4-epoxynaphtho[1,2-b]azepines: hydrogen-bonded assembly in one, two and three dimensions ; _journal_coeditor_code YF3025 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 307 _journal_page_last 312 _journal_volume 69 _journal_year 2013 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.0387 _cell_length_b 11.5605 _cell_length_c 18.1951 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file yf3025Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' af171s' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.14 _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, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 139.11 128.43 5.24 o 4 0 0 317.76 323.71 10.57 o 6 0 0 1113.84 1195.52 40.73 o 8 0 0 478.46 129.93 212.08 o 1 1 0 3619.95 3368.15 55.37 o 2 1 0 143.61 136.53 5.55 o 3 1 0 2237.16 2114.90 24.57 o 4 1 0 718.46 750.34 12.80 o 5 1 0 93.95 100.21 7.71 o 6 1 0 33.79 44.72 8.02 o 7 1 0 138.55 -73.48 107.90 o 8 1 0 0.00 -37.66 160.47 o 1 2 0 7733.95 7374.48 91.96 o 2 2 0 2925.89 2787.87 34.76 o 3 2 0 9.71 17.30 3.76 o 4 2 0 153.79 133.75 3.99 o 5 2 0 4.50 8.95 32.57 o 6 2 0 7.84 97.28 23.60 o 7 2 0 0.02 68.44 146.98 o 8 2 0 21.93 126.47 152.51 o 1 3 0 0.14 8.02 19.02 o 2 3 0 268.48 281.88 5.64 o 3 3 0 1980.76 2017.15 26.72 o 4 3 0 2983.10 2984.36 40.12 o 5 3 0 12.64 8.24 14.93 o 6 3 0 38.67 5.32 50.61 o 7 3 0 0.00 0.56 31.91 o 8 3 0 142.43 190.69 79.20 o 0 4 0 686.24 98.33 143.19 o 1 4 0 25.69 7.90 21.08 o 2 4 0 137.96 -49.42 72.07 o 4 4 0 165.87 143.77 10.62 o 5 4 0 996.13 984.37 18.78 o 6 4 0 27.44 48.33 13.39 o 8 4 0 13.10 255.55 291.70 o 1 5 0 201.73 -79.54 79.54 o 3 5 0 412.62 154.05 139.87 o 4 5 0 52.80 -8.14 194.09 o 5 5 0 13.31 21.72 49.97 o 6 5 0 19.79 -13.76 29.11 o 7 5 0 183.22 165.03 43.71 o 1 6 0 19.01 7.99 33.19 o 2 6 0 484.40 -38.52 138.17 o 3 6 0 489.87 476.51 37.02 o 4 6 0 0.81 644.70 263.45 o 5 6 0 1123.39 1097.40 25.67 o 6 6 0 166.44 176.97 41.28 o 1 7 0 266.58 279.04 25.55 o 2 7 0 16.61 16.01 5.29 o 3 7 0 143.42 154.92 16.51 o 4 7 0 630.23 614.19 32.35 o 5 7 0 22.03 5.32 32.04 o 6 7 0 53.79 63.99 10.35 o 7 7 0 20.02 22.62 26.41 o 0 8 0 353.54 348.03 19.00 o 1 8 0 441.97 454.43 56.28 o 2 8 0 58.06 55.11 31.95 o 3 8 0 16.69 7.39 23.35 o 4 8 0 20.69 8.22 45.24 o 5 8 0 196.46 217.43 19.39 o 6 8 0 47.85 26.53 155.79 o 1 9 0 2.62 -9.99 26.54 o 2 9 0 20.13 20.89 9.08 o 3 9 0 416.62 420.64 31.83 o 4 9 0 240.63 251.65 46.04 o 5 9 0 2.86 11.64 10.37 o 6 9 0 187.32 197.41 53.03 o 0 10 0 1967.96 2068.36 62.04 o 1 10 0 947.51 974.19 25.69 o 2 10 0 17.54 33.24 15.36 o 3 10 0 126.79 145.31 14.72 o 4 10 0 8.90 15.10 18.24 o 5 10 0 12.89 7.96 56.97 o 1 11 0 1.27 24.99 17.69 o 2 11 0 111.10 -223.90 223.90 o 3 11 0 740.86 744.54 63.28 o 4 11 0 86.79 95.76 35.76 o 5 11 0 14.25 646.64 405.53 o 0 12 0 63.04 17.99 205.35 o 1 12 0 145.23 137.91 36.73 o 2 12 0 0.18 14.46 40.97 o 3 12 0 51.90 80.29 30.09 o 4 12 0 7.17 -14.00 88.27 o 1 13 0 350.62 -252.35 252.68 o 2 13 0 173.36 196.12 20.30 o 3 13 0 79.49 101.06 19.04 o 0 14 0 3.62 10.49 114.24 o 1 0 1 264.74 244.22 5.25 o 2 0 1 50.87 51.30 2.37 o 3 0 1 326.34 323.57 6.38 o 4 0 1 1641.79 1641.01 25.52 o 5 0 1 15.08 16.14 8.53 o 6 0 1 1664.88 1779.52 38.54 o 7 0 1 40.62 21.71 45.72 o 8 0 1 147.76 -170.52 170.52 o -8 1 1 66.28 20.35 77.47 o -7 1 1 302.18 -94.93 103.86 o -6 1 1 61.86 68.50 8.21 o -5 1 1 1.52 -14.36 39.53 o -4 1 1 566.22 645.99 12.37 o -3 1 1 1245.40 1316.67 16.12 o -2 1 1 322.57 309.99 5.16 o -1 1 1 3861.83 3714.98 154.38 o 1 1 1 3876.48 3788.90 56.21 o 2 1 1 327.40 320.67 5.70 o 3 1 1 1281.12 1375.55 17.60 o 4 1 1 562.10 645.94 10.18 o 5 1 1 3.34 11.12 19.70 o 6 1 1 61.89 52.24 55.49 o 7 1 1 298.58 29.62 94.61 o 8 1 1 67.60 61.24 26.56 o -8 2 1 136.07 -139.46 139.46 o -7 2 1 60.96 56.98 20.93 o -6 2 1 505.80 516.55 18.68 o -5 2 1 526.57 495.78 10.66 o -4 2 1 382.70 373.59 6.30 o -3 2 1 1541.76 1586.54 18.78 o -2 2 1 183.48 173.16 12.09 o -1 2 1 5687.05 5695.28 76.24 o 1 2 1 5662.89 5550.93 69.32 o 2 2 1 174.34 165.68 8.86 o 3 2 1 1564.33 1593.34 20.17 o 4 2 1 381.49 360.02 6.96 o 5 2 1 515.67 491.90 10.49 o 6 2 1 498.93 517.17 18.22 o 7 2 1 64.08 88.18 26.04 o 8 2 1 132.23 30.93 145.67 o -8 3 1 43.29 128.48 121.67 o -7 3 1 288.19 271.55 21.18 o -6 3 1 59.52 38.52 16.89 o -5 3 1 256.86 250.76 25.63 o -4 3 1 155.98 146.79 9.91 o -3 3 1 265.86 271.50 10.29 o -2 3 1 591.31 609.40 10.12 o -1 3 1 661.12 651.77 14.22 o 1 3 1 673.43 679.91 12.97 o 2 3 1 593.25 597.30 8.67 o 3 3 1 277.51 298.69 7.43 o 4 3 1 157.54 147.85 9.51 o 5 3 1 255.33 247.00 8.27 o 6 3 1 62.21 52.17 19.04 o 7 3 1 300.31 298.90 111.11 o 8 3 1 42.35 275.91 112.25 o -8 4 1 137.53 131.09 31.03 o -7 4 1 362.74 372.92 86.72 o -6 4 1 341.41 333.77 90.39 o -5 4 1 44.82 47.93 19.69 o -4 4 1 362.56 334.44 24.87 o -3 4 1 5.77 7.83 9.31 o -2 4 1 932.75 955.60 15.94 o 0 4 1 294.63 317.93 28.27 o 2 4 1 913.23 949.94 13.24 o 3 4 1 7.54 11.12 17.00 o 4 4 1 364.62 348.18 12.54 o 5 4 1 47.64 59.24 5.91 o 6 4 1 327.69 306.02 39.38 o 7 4 1 367.98 370.78 27.62 o 8 4 1 133.07 95.09 38.98 o -7 5 1 233.84 176.45 20.44 o -6 5 1 352.53 287.54 32.26 o -5 5 1 136.84 136.47 15.82 o -4 5 1 962.38 999.05 28.42 o -3 5 1 640.09 601.85 12.05 o -1 5 1 132.56 114.79 27.90 o 0 5 1 73.33 -78.66 78.66 o 1 5 1 129.63 120.43 15.53 o 2 5 1 839.24 143.06 160.79 o 3 5 1 637.72 598.84 11.73 o 4 5 1 962.36 1004.13 24.94 o 5 5 1 136.22 146.36 33.52 o 6 5 1 348.45 272.01 28.61 o 7 5 1 241.51 193.47 40.14 o -7 6 1 343.40 326.19 36.93 o -6 6 1 369.65 333.21 41.05 o -5 6 1 5.07 7.63 19.91 o -4 6 1 229.51 222.74 26.62 o -3 6 1 250.66 239.49 8.58 o -2 6 1 116.20 94.17 20.67 o -1 6 1 974.17 111.95 217.68 o 0 6 1 323.76 -61.75 85.08 o 2 6 1 119.46 112.42 13.23 o 3 6 1 257.84 245.76 31.18 o 4 6 1 234.96 215.51 25.49 o 5 6 1 6.09 15.21 26.69 o 6 6 1 365.61 343.03 58.82 o 7 6 1 345.89 345.03 97.79 o -7 7 1 3.51 -10.77 64.67 o -6 7 1 47.07 36.91 41.61 o -5 7 1 8.26 6.31 6.82 o -4 7 1 717.35 702.84 19.20 o -3 7 1 111.09 115.49 10.10 o -2 7 1 332.10 302.40 34.16 o -1 7 1 77.16 100.74 28.91 o 0 7 1 1149.52 1118.49 25.10 o 1 7 1 82.13 96.95 31.32 o 2 7 1 323.89 303.42 26.11 o 3 7 1 111.16 116.53 18.31 o 4 7 1 704.74 666.48 52.31 o 5 7 1 7.71 -0.99 14.52 o 6 7 1 46.16 4.53 111.74 o 7 7 1 3.50 -5.12 50.02 o -6 8 1 23.37 48.68 52.67 o -5 8 1 123.21 98.88 58.67 o -4 8 1 216.08 208.10 7.64 o -3 8 1 304.16 308.68 46.66 o -2 8 1 274.00 265.90 23.51 o -1 8 1 13.63 20.02 24.64 o 0 8 1 120.12 -143.03 204.38 o 1 8 1 10.94 29.12 63.43 o 2 8 1 273.55 274.83 22.92 o 3 8 1 296.96 266.36 48.74 o 4 8 1 219.48 209.68 34.59 o 5 8 1 127.27 92.59 10.08 o 6 8 1 23.23 48.00 126.36 o -6 9 1 79.91 88.08 17.33 o -5 9 1 104.08 73.95 54.73 o -4 9 1 254.68 266.07 10.51 o -3 9 1 114.79 128.37 36.52 o -2 9 1 302.01 307.57 31.11 o -1 9 1 406.81 396.42 60.10 o 0 9 1 2160.76 2029.30 42.29 o 1 9 1 399.23 404.79 49.50 o 2 9 1 309.32 319.48 40.95 o 3 9 1 116.47 143.38 14.29 o 4 9 1 252.16 269.69 27.17 o 5 9 1 106.38 104.00 12.61 o 6 9 1 79.46 90.98 14.60 o -5 10 1 23.43 -0.83 123.67 o -4 10 1 88.78 93.78 14.20 o -3 10 1 159.95 182.24 29.64 o -2 10 1 151.97 166.29 14.98 o -1 10 1 189.87 198.53 56.60 o 0 10 1 153.24 -253.26 253.26 o 1 10 1 196.51 220.82 13.95 o 2 10 1 153.22 142.37 9.55 o 3 10 1 151.14 148.42 28.35 o 4 10 1 87.62 106.51 12.44 o 5 10 1 24.90 5.06 34.56 o -5 11 1 22.99 864.56 423.82 o -4 11 1 276.17 293.90 23.46 o -3 11 1 280.05 281.52 25.45 o -2 11 1 356.65 419.40 24.88 o -1 11 1 384.41 -78.12 258.95 o 0 11 1 655.07 660.49 63.45 o 1 11 1 385.86 -138.25 246.61 o 2 11 1 364.85 422.49 15.14 o 3 11 1 282.74 270.19 41.05 o 4 11 1 271.77 258.07 86.15 o 5 11 1 25.20 300.24 388.37 o -4 12 1 131.53 143.16 46.15 o -3 12 1 9.85 2.25 57.36 o -2 12 1 169.81 139.16 39.30 o -1 12 1 430.91 437.17 42.37 o 0 12 1 135.72 148.61 37.51 o 1 12 1 421.06 475.18 49.59 o 2 12 1 169.74 160.39 17.51 o 3 12 1 11.42 22.56 60.64 o 4 12 1 130.72 157.78 17.66 o -3 13 1 118.16 91.08 108.28 o -2 13 1 118.25 106.44 15.23 o -1 13 1 148.93 165.72 23.01 o 0 13 1 29.22 32.39 15.75 o 1 13 1 148.52 143.79 39.76 o 2 13 1 117.37 128.02 69.48 o 3 13 1 117.65 121.56 20.19 o 1 0 2 14845.57 13247.28 191.27 o 2 0 2 790.53 756.75 10.22 o 3 0 2 51.95 62.76 2.78 o 4 0 2 26.29 38.58 4.81 o 5 0 2 30.66 30.57 15.60 o 6 0 2 187.62 196.93 16.94 o 7 0 2 30.69 9.01 28.89 o 8 0 2 132.41 -237.67 237.67 o -8 1 2 117.70 64.62 45.64 o -7 1 2 119.63 -67.12 200.04 o -6 1 2 4.20 14.79 9.45 o -5 1 2 130.28 145.57 16.21 o -4 1 2 1349.15 1442.35 22.96 o -3 1 2 949.83 922.90 12.06 o -2 1 2 4474.57 4276.65 49.37 o -1 1 2 1105.68 1049.53 11.98 o 0 1 2 261.29 247.51 10.77 o 1 1 2 1072.70 1029.55 11.99 o 2 1 2 4465.91 4317.29 56.32 o 3 1 2 960.04 959.18 13.89 o 4 1 2 1351.01 1454.32 20.60 o 5 1 2 126.55 129.71 14.53 o 6 1 2 4.68 13.23 18.82 o 7 1 2 121.20 54.54 68.12 o 8 1 2 118.95 129.38 31.07 o -8 2 2 19.40 103.77 156.23 o -7 2 2 203.59 220.83 87.52 o -6 2 2 112.20 120.66 25.26 o -5 2 2 21.14 5.20 17.39 o -4 2 2 467.54 472.59 8.89 o -3 2 2 39.32 38.87 10.02 o -2 2 2 1375.10 1275.84 15.91 o -1 2 2 7389.72 6960.95 113.43 o 1 2 2 7360.43 7024.10 83.05 o 2 2 2 1361.63 1270.28 16.32 o 3 2 2 34.30 42.34 3.87 o 4 2 2 469.09 465.14 10.09 o 5 2 2 23.37 7.57 17.84 o 6 2 2 114.71 127.81 14.70 o 7 2 2 198.99 235.51 59.01 o 8 2 2 19.49 -24.20 290.57 o -8 3 2 114.01 95.82 28.51 o -7 3 2 106.98 -98.84 181.92 o -6 3 2 132.81 115.77 9.99 o -5 3 2 141.49 138.70 17.34 o -4 3 2 593.65 595.92 10.37 o -3 3 2 469.41 511.40 8.27 o -2 3 2 93.93 -52.56 52.56 o -1 3 2 4432.80 4291.11 55.31 o 0 3 2 17.93 32.59 17.74 o 1 3 2 4480.40 4351.31 55.53 o 2 3 2 103.20 -61.68 61.68 o 3 3 2 487.94 537.55 8.29 o 4 3 2 580.93 566.25 9.46 o 5 3 2 139.80 140.66 17.95 o 6 3 2 137.20 112.75 32.03 o 7 3 2 102.74 -227.14 227.14 o 8 3 2 115.70 40.63 120.44 o -7 4 2 92.91 -197.22 216.78 o -6 4 2 640.06 647.65 29.42 o -5 4 2 282.81 266.32 8.56 o -4 4 2 394.12 396.04 8.87 o -3 4 2 380.76 367.11 7.58 o -2 4 2 1394.57 1441.02 22.79 o -1 4 2 267.95 11.95 91.19 o 0 4 2 91.26 89.74 13.40 o 1 4 2 279.50 -22.84 84.92 o 2 4 2 1393.38 1459.09 20.43 o 3 4 2 387.76 370.00 15.50 o 4 4 2 391.04 391.83 12.95 o 5 4 2 276.48 265.55 9.36 o 6 4 2 644.28 680.07 53.37 o 7 4 2 88.42 56.68 34.90 o 8 4 2 174.21 -322.95 322.95 o -7 5 2 46.36 103.83 118.12 o -6 5 2 18.01 5.96 67.20 o -5 5 2 299.09 304.36 31.08 o -4 5 2 323.28 321.47 8.31 o -3 5 2 1118.34 1125.37 19.51 o -2 5 2 288.49 270.14 23.13 o -1 5 2 103.58 83.82 37.00 o 1 5 2 109.67 92.64 19.62 o 2 5 2 285.58 264.20 15.66 o 3 5 2 1137.74 1150.59 19.20 o 4 5 2 322.42 316.57 17.38 o 5 5 2 299.18 300.07 11.76 o 6 5 2 19.19 11.54 19.20 o 7 5 2 49.53 73.15 16.60 o -7 6 2 48.57 58.90 18.19 o -6 6 2 493.28 453.85 20.94 o -5 6 2 635.84 607.28 14.78 o -4 6 2 734.87 725.57 18.11 o -3 6 2 92.32 80.82 21.13 o -2 6 2 348.04 344.58 30.21 o -1 6 2 276.52 269.56 33.32 o 1 6 2 274.78 268.49 14.53 o 2 6 2 343.33 342.29 16.25 o 3 6 2 85.89 91.82 6.54 o 4 6 2 731.59 753.04 16.24 o 5 6 2 645.90 624.70 17.75 o 6 6 2 489.28 486.34 56.02 o 7 6 2 50.27 71.59 55.32 o -7 7 2 2.76 -26.39 102.15 o -6 7 2 0.64 4.51 7.75 o -5 7 2 244.18 208.40 19.70 o -4 7 2 403.54 380.09 14.47 o -3 7 2 132.94 132.77 20.02 o -2 7 2 119.30 111.36 12.47 o -1 7 2 579.67 232.79 245.65 o 0 7 2 39.64 66.49 57.68 o 1 7 2 583.51 -103.98 270.00 o 2 7 2 123.02 137.28 10.71 o 3 7 2 131.04 125.08 7.53 o 4 7 2 401.44 392.84 19.44 o 5 7 2 256.04 236.89 43.37 o 6 7 2 0.33 9.93 22.80 o 7 7 2 2.32 34.44 47.72 o -6 8 2 126.72 137.67 12.55 o -5 8 2 185.16 182.21 19.42 o -4 8 2 379.75 366.59 19.04 o -3 8 2 248.06 255.65 33.14 o -2 8 2 433.05 459.39 23.59 o -1 8 2 256.80 257.21 33.93 o 0 8 2 559.86 585.71 62.21 o 1 8 2 252.42 264.92 57.09 o 2 8 2 425.95 446.69 55.86 o 3 8 2 254.96 263.38 42.54 o 4 8 2 376.79 365.59 44.80 o 5 8 2 182.31 166.35 25.17 o 6 8 2 124.93 136.96 23.31 o -6 9 2 286.61 342.93 154.45 o -5 9 2 65.97 63.57 11.11 o -4 9 2 245.68 234.28 17.80 o -3 9 2 200.71 195.80 43.49 o -2 9 2 202.66 189.58 25.24 o -1 9 2 234.61 249.99 13.15 o 0 9 2 117.95 130.84 36.00 o 1 9 2 238.23 246.96 28.09 o 2 9 2 200.00 197.20 40.88 o 3 9 2 208.51 238.43 43.17 o 4 9 2 242.07 237.37 13.07 o 5 9 2 69.88 61.05 75.58 o 6 9 2 286.46 310.83 31.57 o -5 10 2 137.87 135.98 15.84 o -4 10 2 48.16 62.63 38.97 o -3 10 2 159.10 155.19 9.33 o -2 10 2 617.55 602.40 17.46 o -1 10 2 513.48 453.89 42.75 o 0 10 2 737.78 781.89 32.91 o 1 10 2 512.03 480.70 65.14 o 2 10 2 607.52 580.26 34.02 o 3 10 2 162.27 133.11 28.74 o 4 10 2 44.80 61.16 12.64 o 5 10 2 132.24 119.51 23.02 o -5 11 2 28.89 1.73 141.39 o -4 11 2 25.18 30.05 42.86 o -3 11 2 45.92 41.61 64.71 o -2 11 2 617.66 643.90 19.04 o -1 11 2 1.78 -8.01 38.69 o 0 11 2 26.13 14.05 25.00 o 1 11 2 2.42 8.01 54.21 o 2 11 2 620.99 650.51 51.56 o 3 11 2 48.75 11.68 135.49 o 4 11 2 24.22 51.34 36.67 o 5 11 2 27.06 13.67 88.55 o -4 12 2 7.35 -7.04 93.57 o -3 12 2 54.71 71.92 23.81 o -2 12 2 511.31 475.73 27.89 o -1 12 2 51.33 53.33 32.01 o 0 12 2 113.05 144.09 22.02 o 1 12 2 49.91 45.05 47.37 o 2 12 2 507.74 463.07 62.50 o 3 12 2 52.81 55.55 21.82 o 4 12 2 8.47 25.84 73.25 o -3 13 2 123.02 139.11 82.19 o -2 13 2 116.24 129.10 34.91 o -1 13 2 36.23 -4.71 37.57 o 0 13 2 6.25 3.02 42.19 o 1 13 2 39.55 37.63 61.30 o 2 13 2 120.13 81.51 83.96 o 3 13 2 126.45 170.58 31.52 o 1 0 3 2670.48 2624.27 31.91 o 2 0 3 206.84 198.55 4.57 o 3 0 3 357.00 349.41 7.84 o 4 0 3 1746.21 1873.12 25.60 o 5 0 3 221.78 226.51 15.86 o 6 0 3 214.20 210.88 23.56 o 7 0 3 388.48 41.46 108.89 o 8 0 3 103.55 -116.31 227.95 o -8 1 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