#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:34:15 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180790 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/21/2012105.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_2012105_Fobs loop_ _publ_author_name 'Banerjee, Surajit' 'Mukherjee, Alok K.' 'Mukhopadhyay, Rupa' 'Kundu, Nitya G.' 'Welch, Alan J.' _publ_section_title ; A series of three (E)-2-alkylidene-1,4-di-p-tosyl-1,2,3,4-tetrahydroquinoxaline compounds ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 861 _journal_page_last 864 _journal_volume 57 _journal_year 2001 _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 101.250 _cell_angle_gamma 90.000 _cell_length_a 10.5460 _cell_length_b 11.8440 _cell_length_c 21.9850 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.8396 _cod_data_source_file sk1466IIIsup3.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cryst6b/4th July/P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.46 _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 7597.79 3495.45 3763.62 o 2 0 0 2867.26 3263.79 90.95 o 3 0 0 7006.30 7482.35 164.26 o 4 0 0 83.05 55.56 10.80 o 5 0 0 1737.30 1696.56 116.44 o 6 0 0 3948.23 4416.80 147.81 o 7 0 0 4.40 0.62 15.66 o 8 0 0 1146.91 1110.22 69.81 o 9 0 0 25.53 31.88 17.35 o 10 0 0 52.93 83.88 17.13 o 11 0 0 77.84 61.95 23.68 o 12 0 0 741.32 751.90 31.77 o 1 1 0 62.67 23.45 3.00 o 2 1 0 1.24 -6.31 6.31 o 3 1 0 8507.99 8523.08 123.04 o 4 1 0 2444.74 2730.68 85.26 o 5 1 0 3947.10 4351.76 114.15 o 6 1 0 529.96 552.30 32.30 o 7 1 0 600.88 556.92 26.10 o 8 1 0 199.07 198.88 28.15 o 9 1 0 148.02 135.78 13.25 o 10 1 0 62.73 61.87 12.09 o 11 1 0 263.44 257.91 18.33 o 12 1 0 1007.99 982.71 24.94 o 0 2 0 3147.57 3260.68 83.77 o 1 2 0 75.70 71.38 5.85 o 2 2 0 7308.66 7706.08 155.05 o 3 2 0 6679.89 6894.20 162.79 o 4 2 0 448.10 473.29 26.00 o 5 2 0 24864.22 25372.47 360.41 o 6 2 0 4.50 37.31 14.24 o 7 2 0 585.78 574.02 38.27 o 8 2 0 303.15 371.15 27.75 o 9 2 0 4.28 -17.58 17.58 o 10 2 0 57.72 84.05 16.45 o 11 2 0 1106.72 1140.06 34.25 o 12 2 0 143.23 107.68 27.75 o 1 3 0 5269.06 4991.85 97.46 o 2 3 0 801.42 786.84 45.79 o 3 3 0 1.20 -4.30 10.57 o 4 3 0 774.47 880.27 50.08 o 5 3 0 4295.63 4334.33 157.48 o 6 3 0 5901.78 6407.52 167.54 o 7 3 0 2736.80 2608.20 104.01 o 8 3 0 0.17 -13.28 18.88 o 9 3 0 574.87 592.28 43.19 o 10 3 0 27.56 24.93 16.45 o 11 3 0 3.63 31.37 23.35 o 12 3 0 59.85 73.31 26.06 o 0 4 0 22601.16 20721.38 274.43 o 1 4 0 1749.27 1899.40 129.44 o 2 4 0 564.47 441.30 31.03 o 3 4 0 812.53 787.23 55.34 o 4 4 0 1523.45 1459.60 109.43 o 5 4 0 292.33 222.43 16.45 o 6 4 0 1338.78 1232.09 87.67 o 7 4 0 563.08 566.33 34.20 o 8 4 0 1747.56 1609.62 66.64 o 9 4 0 218.06 222.15 18.65 o 10 4 0 549.29 609.63 30.13 o 11 4 0 28.55 23.57 23.97 o 1 5 0 4110.70 4501.38 111.55 o 2 5 0 1005.96 1019.21 55.73 o 3 5 0 1839.91 1642.29 110.34 o 4 5 0 1572.02 1483.97 103.84 o 5 5 0 103.64 89.25 16.56 o 6 5 0 158.06 137.07 19.50 o 7 5 0 0.08 24.98 18.43 o 8 5 0 2.38 9.33 17.47 o 9 5 0 0.03 -7.57 16.96 o 10 5 0 1.46 -2.83 23.12 o 11 5 0 11.94 0.51 24.53 o 0 6 0 225.49 219.15 17.52 o 1 6 0 107.01 100.81 34.85 o 2 6 0 1672.60 1765.29 110.90 o 3 6 0 844.96 885.47 52.63 o 4 6 0 456.91 470.86 32.28 o 5 6 0 1277.21 1298.73 86.94 o 6 6 0 2.31 23.51 18.37 o 7 6 0 258.04 297.27 20.74 o 8 6 0 162.30 122.49 18.71 o 9 6 0 36.35 47.88 16.62 o 10 6 0 9.50 -6.50 23.91 o 11 6 0 713.02 746.48 33.46 o 1 7 0 1714.82 1429.92 71.07 o 2 7 0 139.56 142.95 17.30 o 3 7 0 769.73 812.16 49.01 o 4 7 0 21.80 28.60 17.86 o 5 7 0 1.66 -19.50 19.50 o 6 7 0 113.01 130.07 20.41 o 7 7 0 1298.39 1134.30 51.16 o 8 7 0 2432.97 2385.83 52.68 o 9 7 0 402.92 431.91 27.36 o 10 7 0 363.43 355.89 27.92 o 0 8 0 224.28 248.60 20.74 o 1 8 0 348.50 358.55 24.96 o 2 8 0 260.88 244.42 19.95 o 3 8 0 375.27 442.48 33.35 o 4 8 0 296.08 273.64 21.54 o 5 8 0 77.76 42.17 20.29 o 6 8 0 175.32 151.60 19.73 o 7 8 0 163.10 163.36 18.82 o 8 8 0 76.72 107.29 16.79 o 9 8 0 22.83 6.50 23.91 o 10 8 0 163.02 230.68 27.47 o 1 9 0 1014.64 1008.87 50.74 o 2 9 0 445.79 427.50 30.81 o 3 9 0 1078.34 1120.00 63.03 o 4 9 0 536.18 527.67 32.78 o 5 9 0 0.92 4.64 17.69 o 6 9 0 477.07 415.12 24.98 o 7 9 0 41.96 56.98 16.79 o 8 9 0 182.99 205.36 25.95 o 9 9 0 214.26 192.47 27.75 o 0 10 0 519.02 493.69 28.55 o 1 10 0 0.40 4.84 14.29 o 2 10 0 1178.66 1110.67 56.47 o 3 10 0 36.43 51.66 18.48 o 4 10 0 9.31 12.61 17.75 o 5 10 0 457.44 493.81 34.25 o 6 10 0 0.44 13.85 16.73 o 7 10 0 307.98 321.07 27.58 o 8 10 0 29.40 26.91 25.83 o 1 11 0 661.90 645.08 29.22 o 2 11 0 150.80 144.31 19.28 o 3 11 0 2.69 -6.78 17.35 o 4 11 0 78.27 101.41 17.47 o 5 11 0 255.64 259.11 27.36 o 6 11 0 689.55 718.50 32.67 o 7 11 0 1019.60 1094.67 36.85 o 0 12 0 98.10 112.71 17.98 o 1 12 0 115.29 121.07 13.24 o 2 12 0 331.30 353.51 19.11 o 3 12 0 45.59 12.15 24.59 o 4 12 0 37.86 24.25 25.10 o 5 12 0 504.18 428.63 30.41 o 6 12 0 38.96 13.79 27.08 o 1 13 0 7.82 -12.10 18.04 o 2 13 0 367.88 273.41 29.85 o 3 13 0 37.79 34.76 26.11 o 4 13 0 1452.37 1588.99 41.32 o 0 14 0 1168.29 1205.24 38.04 o 1 14 0 3.79 16.43 18.66 o -12 1 1 12.48 14.22 17.71 o -11 1 1 307.01 298.23 18.62 o -10 1 1 98.74 112.43 12.25 o -9 1 1 185.37 206.72 13.69 o -8 1 1 11.69 19.67 17.92 o -7 1 1 813.70 747.13 42.90 o -6 1 1 16.81 43.67 28.12 o -5 1 1 6766.56 7064.16 143.75 o -4 1 1 8009.29 7922.50 131.63 o -3 1 1 11239.63 11818.65 142.69 o -2 1 1 1831.05 1821.68 53.58 o -1 1 1 421.47 450.76 14.16 o 1 1 1 2624.79 2578.45 102.47 o 2 1 1 6125.85 6240.35 93.71 o 3 1 1 43969.57 44436.44 613.42 o 4 1 1 23.55 26.36 7.95 o 5 1 1 1606.67 1653.68 91.94 o 6 1 1 756.58 712.93 31.57 o 7 1 1 188.75 192.65 14.13 o 8 1 1 917.50 1090.10 46.56 o 9 1 1 857.68 895.58 34.16 o 10 1 1 13.16 18.68 11.68 o 11 1 1 146.88 155.86 17.68 o 12 1 1 13.62 -1.41 18.25 o -12 2 1 13.23 -25.04 25.04 o -11 2 1 19.57 31.65 23.18 o -10 2 1 2.07 -4.58 16.17 o -9 2 1 270.64 249.39 20.24 o -8 2 1 627.85 623.65 39.00 o -7 2 1 126.75 113.73 17.64 o -6 2 1 2367.73 2579.43 120.91 o -5 2 1 1660.47 1938.66 118.31 o -4 2 1 135.90 192.41 18.99 o -3 2 1 2644.23 3300.87 117.01 o -2 2 1 447.17 457.35 27.08 o -1 2 1 3164.43 3226.71 105.17 o 0 2 1 11584.26 10706.16 134.53 o 1 2 1 26038.14 23972.73 374.68 o 2 2 1 699.48 545.08 39.74 o 3 2 1 357.55 425.64 31.82 o 4 2 1 284.43 281.78 23.74 o 5 2 1 0.03 -5.94 13.23 o 6 2 1 865.20 954.72 52.12 o 7 2 1 254.60 262.11 18.82 o 8 2 1 73.39 98.58 18.60 o 9 2 1 43.00 17.92 17.35 o 10 2 1 84.62 64.38 17.30 o 11 2 1 14.07 34.37 23.06 o 12 2 1 54.06 82.30 25.21 o -12 3 1 195.08 140.24 28.66 o -11 3 1 89.84 69.87 24.98 o -10 3 1 74.14 74.50 17.41 o -9 3 1 228.16 247.41 18.99 o -8 3 1 650.93 643.04 38.10 o -7 3 1 241.70 224.01 18.71 o -6 3 1 5171.42 5435.11 159.01 o -5 3 1 8168.93 8700.82 214.97 o -4 3 1 477.55 488.44 32.84 o -3 3 1 431.36 370.81 25.95 o -2 3 1 21788.07 21320.78 270.08 o -1 3 1 655.42 748.33 31.69 o 0 3 1 14048.10 13896.38 141.79 o 1 3 1 1591.97 1496.76 65.06 o 2 3 1 1451.93 1371.42 91.91 o 3 3 1 15.58 37.42 10.91 o 4 3 1 317.17 285.85 15.94 o 5 3 1 2.61 58.05 14.13 o 6 3 1 1973.19 2013.16 101.63 o 7 3 1 16.97 11.31 17.75 o 8 3 1 945.44 904.07 61.50 o 9 3 1 80.68 49.80 18.26 o 10 3 1 0.79 -8.14 16.45 o 11 3 1 540.84 594.08 30.35 o -11 4 1 79.29 59.07 25.49 o -10 4 1 436.82 442.99 29.28 o -9 4 1 389.84 452.77 25.15 o -8 4 1 332.38 369.85 25.04 o -7 4 1 4.82 2.77 18.09 o -6 4 1 2930.68 3165.26 125.32 o -5 4 1 44.53 48.89 14.75 o -4 4 1 2795.43 2887.95 137.87 o -3 4 1 17452.63 18923.53 309.87 o -2 4 1 2476.26 2577.17 117.29 o -1 4 1 2104.89 2306.73 97.22 o 0 4 1 2421.14 2273.99 123.23 o 1 4 1 1043.06 1210.02 62.35 o 2 4 1 1684.46 1736.69 106.61 o 3 4 1 5849.81 5714.57 179.13 o 4 4 1 78.01 73.20 13.79 o 5 4 1 11.63 -8.82 14.98 o 6 4 1 3082.93 3194.32 120.46 o 7 4 1 844.78 923.06 70.15 o 8 4 1 199.99 173.93 19.84 o 9 4 1 402.27 390.54 23.63 o 10 4 1 1466.55 1469.89 37.48 o 11 4 1 430.37 493.98 29.96 o -11 5 1 197.78 174.16 26.79 o -10 5 1 692.96 680.00 29.79 o -9 5 1 21.00 19.61 16.62 o -8 5 1 0.91 0.79 17.69 o -7 5 1 669.88 693.57 41.72 o -6 5 1 425.09 485.33 33.24 o -5 5 1 550.15 579.10 44.88 o -4 5 1 382.95 385.96 16.73 o -3 5 1 2186.02 2126.89 118.82 o -2 5 1 6.05 10.23 12.21 o -1 5 1 581.13 535.78 25.94 o 0 5 1 497.61 460.76 21.84 o 1 5 1 9180.82 9269.05 156.26 o 2 5 1 7197.69 7908.61 212.20 o 3 5 1 13120.48 13495.03 266.57 o 4 5 1 179.19 255.16 16.00 o 5 5 1 164.37 143.35 17.18 o 6 5 1 1545.14 1694.30 88.63 o 7 5 1 15.77 -7.29 19.05 o 8 5 1 84.41 81.74 17.98 o 9 5 1 155.23 177.66 18.37 o 10 5 1 2.12 14.92 23.12 o 11 5 1 253.05 230.40 27.75 o -11 6 1 228.17 312.76 29.00 o -10 6 1 73.76 43.92 24.53 o -9 6 1 374.37 342.77 19.73 o -8 6 1 222.75 241.99 19.33 o -7 6 1 1342.43 1264.19 64.61 o -6 6 1 146.20 140.52 19.78 o -5 6 1 115.84 139.28 18.94 o -4 6 1 430.06 470.91 29.28 o -3 6 1 0.40 1.53 14.13 o -2 6 1 175.65 216.38 15.26 o -1 6 1 6378.85 6689.30 136.63 o 0 6 1 338.70 343.97 18.08 o 1 6 1 287.93 298.49 20.86 o 2 6 1 16.54 39.17 13.96 o 3 6 1 482.17 503.64 36.57 o 4 6 1 47.90 43.13 16.22 o 5 6 1 853.88 724.09 46.24 o 6 6 1 109.91 127.24 20.01 o 7 6 1 32.62 40.08 18.77 o 8 6 1 713.94 703.80 40.19 o 9 6 1 353.48 336.95 19.39 o 10 6 1 117.51 114.86 25.61 o 11 6 1 12.41 45.90 25.04 o -10 7 1 4.51 28.09 23.63 o -9 7 1 54.40 51.04 23.51 o -8 7 1 453.58 455.77 33.18 o -7 7 1 111.00 99.54 18.82 o -6 7 1 133.81 146.80 20.41 o -5 7 1 98.65 83.38 19.50 o -4 7 1 509.10 519.13 34.88 o -3 7 1 922.70 940.87 53.59 o -2 7 1 6089.15 6100.24 165.96 o -1 7 1 318.64 294.98 17.06 o 0 7 1 308.87 319.00 20.34 o 1 7 1 35.95 39.18 11.37 o 2 7 1 177.78 186.48 20.69 o 3 7 1 20.78 20.41 16.51 o 4 7 1 251.22 286.08 19.95 o 5 7 1 809.76 773.04 41.66 o 6 7 1 582.76 633.26 36.23 o 7 7 1 20.67 2.15 17.52 o 8 7 1 53.88 68.06 17.47 o 9 7 1 2.02 -3.34 23.12 o 10 7 1 9.06 25.49 24.87 o -10 8 1 29.38 31.43 25.83 o -9 8 1 15.35 15.15 24.25 o -8 8 1 428.40 376.06 28.38 o -7 8 1 250.34 290.65 21.48 o -6 8 1 536.21 627.72 45.62 o -5 8 1 40.50 59.52 19.95 o -4 8 1 404.20 395.68 27.87 o -3 8 1 324.33 412.30 23.97 o -2 8 1 1574.97 1555.30 93.21 o -1 8 1 150.93 109.40 13.43 o 0 8 1 475.34 443.00 22.83 o 1 8 1 62.72 35.67 12.99 o 2 8 1 112.33 104.18 19.11 o 3 8 1 614.95 660.78 43.86 o 4 8 1 83.17 132.16 20.07 o 5 8 1 168.88 215.70 20.29 o 6 8 1 18.23 10.63 18.03 o 7 8 1 201.50 214.06 18.60 o 8 8 1 13.27 48.39 15.83 o 9 8 1 24.37 24.31 24.59 o 10 8 1 327.51 352.10 29.28 o -9 9 1 8.01 19.95 25.32 o -8 9 1 117.88 117.46 24.81 o -7 9 1 4.93 3.39 17.30 o -6 9 1 196.08 179.86 18.65 o -5 9 1 27.32 23.29 18.48 o -4 9 1 1.29 29.62 19.11 o -3 9 1 2.56 8.65 20.01 o -2 9 1 107.47 114.35 20.91 o -1 9 1 23.71 14.55 14.08 o 0 9 1 790.57 731.74 64.67 o 1 9 1 3.11 29.15 21.59 o 2 9 1 54.29 59.24 20.29 o 3 9 1 0.57 -11.93 19.33 o 4 9 1 133.11 108.92 20.07 o 5 9 1 262.14 240.46 19.73 o 6 9 1 2.82 6.39 17.81 o 7 9 1 162.46 163.92 17.86 o 8 9 1 252.04 233.00 26.57 o 9 9 1 404.98 342.15 29.79 o -8 10 1 161.32 152.11 26.91 o -7 10 1 893.68 912.38 33.12 o -6 10 1 317.40 286.81 19.56 o -5 10 1 125.34 136.28 18.48 o -4 10 1 199.80 258.38 19.39 o -3 10 1 5.64 19.44 18.48 o -2 10 1 382.56 408.57 24.02 o -1 10 1 378.40 384.31 18.40 o 0 10 1 12.99 29.31 13.85 o 1 10 1 178.40 185.10 15.07 o 2 10 1 372.59 349.61 22.10 o 3 10 1 32.30 40.87 17.98 o 4 10 1 66.17 79.02 18.03 o 5 10 1 174.47 167.60 19.11 o 6 10 1 216.56 208.92 18.43 o 7 10 1 131.00 136.28 25.15 o 8 10 1 632.90 626.47 32.45 o -7 11 1 88.73 137.75 25.61 o -6 11 1 202.84 210.84 27.47 o -5 11 1 65.66 46.07 25.21 o -4 11 1 0.57 17.64 16.84 o -3 11 1 3.99 -11.87 18.14 o -2 11 1 0.18 20.86 17.58 o -1 11 1 434.41 440.57 18.04 o 0 11 1 1380.02 1311.26 36.94 o 1 11 1 217.82 221.95 13.95 o 2 11 1 210.54 228.82 18.94 o 3 11 1 0.58 -11.76 17.07 o 4 11 1 2.71 -3.79 17.24 o 5 11 1 514.86 501.89 29.17 o 6 11 1 31.63 14.24 24.65 o 7 11 1 4.89 7.46 24.87 o -6 12 1 0.50 8.82 25.72 o -5 12 1 0.49 31.09 24.19 o -4 12 1 321.35 325.70 28.32 o -3 12 1 46.02 42.51 25.04 o -2 12 1 23.90 34.99 16.96 o -1 12 1 42.06 47.92 12.69 o 0 12 1 186.61 221.08 28.38 o 1 12 1 396.15 350.20 14.43 o 2 12 1 78.86 109.21 17.64 o 3 12 1 5.92 -23.97 24.14 o 4 12 1 75.56 70.20 25.32 o 5 12 1 183.67 123.51 26.96 o 6 12 1 150.15 138.54 28.09 o -4 13 1 86.28 63.82 27.19 o -3 13 1 390.55 422.70 30.24 o -2 13 1 1281.22 1309.08 37.70 o -1 13 1 285.02 326.98 20.16 o 0 13 1 105.36 96.31 24.81 o 1 13 1 37.33 72.44 17.75 o 2 13 1 39.04 10.29 26.00 o 3 13 1 1.82 32.28 24.65 o 4 13 1 179.02 253.40 29.05 o -1 14 1 369.87 423.10 57.06 o 0 14 1 79.68 70.12 19.40 o 1 14 1 2.09 6.07 19.50 o -12 0 2 479.44 491.21 30.24 o -11 0 2 490.22 492.62 28.26 o -10 0 2 426.06 474.36 35.27 o -9 0 2 145.18 185.06 18.65 o -8 0 2 409.14 429.82 28.60 o -7 0 2 0.18 19.39 15.37 o -6 0 2 1873.53 1999.25 109.15 o -5 0 2 619.48 514.38 35.55 o -4 0 2 15463.95 14942.60 246.73 o -3 0 2 9468.07 10423.83 188.23 o -2 0 2 8.63 11.47 7.97 o -1 0 2 6052.87 5701.80 79.11 o 1 0 2 817.46 781.19 59.30 o 2 0 2 11510.47 11390.36 173.14 o 3 0 2 19430.52 20743.09 270.64 o 4 0 2 4496.11 3993.19 146.80 o 5 0 2 326.89 332.94 25.38 o 6 0 2 2518.13 2499.28 115.09 o 7 0 2 810.48 836.01 47.65 o 8 0 2 1528.89 1503.58 72.47 o 9 0 2 14.07 26.34 16.73 o 10 0 2 207.57 243.85 18.82 o 11 0 2 407.37 449.15 27.41 o 12 0 2 122.48 98.98 26.23 o -12 1 2 1.58 -1.39 17.20 o -11 1 2 13.53 -18.92 25.83 o -10 1 2 32.07 55.74 12.41 o -9 1 2 19.18 44.62 12.61 o -8 1 2 269.95 286.38 19.64 o -7 1 2 751.45 740.26 32.25 o -6 1 2 565.04 619.22 47.59 o -5 1 2 8793.43 8733.82 159.15 o -4 1 2 62.63 30.08 7.53 o -3 1 2 53193.59 52239.88 289.80 o -2 1 2 4248.99 3863.88 131.45 o -1 1 2 5320.84 4715.99 46.80 o 0 1 2 20236.08 18078.38 335.61 o 1 1 2 9617.39 8877.52 245.57 o 2 1 2 14836.41 15050.10 332.71 o 3 1 2 9988.13 10177.78 138.77 o 4 1 2 2486.42 2672.43 199.37 o 5 1 2 319.33 446.63 39.37 o 6 1 2 1162.48 1079.23 41.36 o 7 1 2 17.05 19.82 11.93 o 8 1 2 411.01 401.68 19.36 o 9 1 2 496.66 453.40 19.11 o 10 1 2 1.78 -0.66 11.83 o 11 1 2 766.33 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