#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:32:29 +0100 (Sat, 02 Apr 2016) $ #$Revision: 181064 $ #$URL: svn://www.crystallography.net/cod/hkl/2/21/44/2214499.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_2214499_Fobs loop_ _publ_author_name 'Boulcina, Raouf' 'Bouacida, Sofiane' 'Roisnel, Thierry' 'Debache, Abdelmadjid' _publ_section_title ; Diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate ; _journal_coeditor_code AT2352 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3635 _journal_page_last o3636 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.126 _cell_angle_gamma 90.000 _cell_length_a 10.0597 _cell_length_b 7.4244 _cell_length_c 24.3726 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file at2352Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 319.60 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 1354.44 1291.13 26.00 o 4 0 0 3766.30 3823.36 96.13 o 6 0 0 31.58 34.09 4.31 o 8 0 0 442.94 520.81 19.61 o 10 0 0 742.52 750.18 26.98 o 12 0 0 166.51 168.15 15.51 o 1 1 0 4715.27 4746.88 75.64 o 2 1 0 26803.85 28317.53 521.08 o 3 1 0 46.76 48.94 1.58 o 4 1 0 8965.60 9337.48 156.23 o 5 1 0 9.62 15.50 2.19 o 6 1 0 9301.11 9275.30 152.31 o 7 1 0 539.16 621.66 12.30 o 8 1 0 1493.87 1580.41 30.52 o 9 1 0 246.25 243.09 10.16 o 10 1 0 117.32 112.25 11.01 o 11 1 0 12.73 14.35 8.68 o 12 1 0 952.90 965.44 35.39 o 0 2 0 28596.08 28432.05 731.11 o 1 2 0 2073.96 2098.07 37.84 o 2 2 0 8647.96 9145.80 139.45 o 3 2 0 269.62 290.20 5.68 o 4 2 0 1337.49 1157.98 22.75 o 5 2 0 1982.58 2258.87 43.09 o 6 2 0 642.99 606.58 14.64 o 7 2 0 82.81 89.50 5.29 o 8 2 0 352.93 362.61 11.36 o 9 2 0 277.74 293.55 11.43 o 10 2 0 98.99 125.45 16.43 o 11 2 0 176.95 168.78 19.03 o 12 2 0 398.07 387.28 25.34 o 1 3 0 57.25 72.07 3.11 o 2 3 0 9002.53 9234.20 177.37 o 3 3 0 1096.22 1297.45 24.70 o 4 3 0 2125.04 2069.01 39.11 o 5 3 0 50.21 60.57 3.21 o 6 3 0 2417.60 2393.63 44.13 o 7 3 0 243.97 277.13 8.87 o 8 3 0 5090.32 5099.76 110.45 o 9 3 0 37.28 25.35 8.55 o 10 3 0 340.91 364.85 16.53 o 11 3 0 12.87 0.10 25.75 o 12 3 0 35.90 55.64 16.70 o 0 4 0 8681.60 8500.22 318.59 o 1 4 0 103.74 138.26 4.62 o 2 4 0 8701.60 9087.29 278.31 o 3 4 0 717.70 752.73 22.36 o 4 4 0 393.52 360.84 9.66 o 5 4 0 124.97 153.71 6.60 o 6 4 0 140.81 147.27 8.02 o 7 4 0 796.66 763.36 19.55 o 8 4 0 1341.88 1312.31 42.66 o 9 4 0 149.98 144.94 9.14 o 10 4 0 274.17 253.15 13.81 o 11 4 0 29.34 24.50 12.45 o 1 5 0 332.73 422.15 13.09 o 2 5 0 5463.26 5572.11 145.22 o 3 5 0 5.31 8.23 5.18 o 4 5 0 1797.11 1838.85 52.61 o 5 5 0 111.39 106.18 4.94 o 6 5 0 2396.86 2413.74 53.07 o 7 5 0 303.26 261.03 11.86 o 8 5 0 1176.52 1257.76 30.35 o 9 5 0 398.76 396.47 13.39 o 10 5 0 631.45 643.40 18.70 o 11 5 0 44.47 25.13 16.04 o 0 6 0 5563.48 5345.06 241.10 o 1 6 0 143.60 144.74 7.54 o 2 6 0 1675.21 1691.69 41.99 o 3 6 0 7.40 12.75 6.94 o 4 6 0 177.46 164.11 15.35 o 5 6 0 703.64 674.99 26.89 o 6 6 0 133.79 126.05 12.45 o 7 6 0 7.97 12.24 11.16 o 8 6 0 14.18 16.10 6.92 o 9 6 0 7.71 10.94 6.12 o 10 6 0 164.18 168.18 11.94 o 1 7 0 51.41 58.82 9.53 o 2 7 0 331.19 320.15 16.10 o 3 7 0 3.17 9.09 9.29 o 4 7 0 684.32 659.40 28.96 o 5 7 0 86.71 81.99 12.42 o 6 7 0 1655.34 1645.17 62.76 o 7 7 0 46.40 51.48 15.86 o 8 7 0 683.00 691.09 38.80 o 0 8 0 554.48 561.16 34.04 o 1 8 0 15.86 25.00 10.10 o 2 8 0 2036.83 1924.07 69.33 o 3 8 0 44.88 29.65 11.00 o 4 8 0 263.32 306.83 21.73 o 5 8 0 12.35 20.81 11.99 o 6 8 0 145.83 158.96 40.35 o 7 8 0 286.51 297.07 23.86 o 1 9 0 134.75 132.18 14.88 o 2 9 0 89.49 83.68 14.22 o 3 9 0 217.41 249.72 32.20 o 4 9 0 342.76 377.27 23.19 o -11 0 1 1906.70 1877.17 85.56 o -9 0 1 6017.37 5867.95 165.93 o -7 0 1 2891.00 2650.11 63.55 o -5 0 1 7083.90 7337.18 170.18 o -3 0 1 689.37 715.36 15.34 o -1 0 1 126.47 -0.34 0.34 o 1 0 1 5757.96 -0.35 0.35 o 3 0 1 722.11 719.70 17.57 o 5 0 1 8034.47 7635.00 212.38 o 7 0 1 3428.77 3310.49 94.56 o 9 0 1 948.39 959.47 34.61 o 11 0 1 1756.55 1896.98 55.33 o -12 1 1 99.60 108.23 13.36 o -11 1 1 645.03 629.80 22.55 o -10 1 1 948.31 955.73 27.12 o -9 1 1 322.52 308.06 12.62 o -8 1 1 85.46 87.51 4.15 o -7 1 1 1492.86 1492.71 26.18 o -6 1 1 568.32 648.55 13.55 o -5 1 1 1720.74 1637.27 28.88 o -4 1 1 1231.16 1239.35 33.39 o -3 1 1 15636.65 15457.73 252.83 o -2 1 1 567.62 540.35 11.07 o -1 1 1 2474.27 2409.72 35.78 o 0 1 1 6081.49 6041.67 198.46 o 1 1 1 20478.69 21864.67 285.76 o 2 1 1 6039.11 6098.40 80.30 o 3 1 1 4565.48 4271.72 59.41 o 4 1 1 1331.59 1327.84 21.75 o 5 1 1 2381.58 2252.48 37.99 o 6 1 1 50.87 34.46 2.67 o 7 1 1 172.55 157.95 4.95 o 8 1 1 36.67 29.67 3.75 o 9 1 1 25.34 26.96 6.36 o 10 1 1 277.17 261.26 9.08 o 11 1 1 927.13 969.29 29.59 o 12 1 1 0.29 -8.24 8.73 o -12 2 1 20.00 14.66 16.79 o -11 2 1 755.91 748.78 35.37 o -10 2 1 545.26 485.86 26.00 o -9 2 1 1084.36 1105.60 25.63 o -8 2 1 603.13 594.12 15.57 o -7 2 1 3579.27 3533.61 71.30 o -6 2 1 75.08 72.74 4.50 o -5 2 1 1222.45 1178.85 23.45 o -4 2 1 3049.69 3275.17 60.82 o -3 2 1 3413.51 3588.91 57.71 o -2 2 1 3081.75 3104.94 42.43 o -1 2 1 264.72 225.57 4.92 o 0 2 1 800.36 748.00 15.62 o 1 2 1 1340.95 1483.69 25.47 o 2 2 1 170.72 186.42 4.48 o 3 2 1 789.05 756.45 12.54 o 4 2 1 423.74 570.90 13.07 o 5 2 1 9512.52 9472.09 186.06 o 6 2 1 12.63 11.48 3.36 o 7 2 1 2326.05 2331.32 48.08 o 8 2 1 77.65 59.94 5.35 o 9 2 1 5657.84 5515.58 107.41 o 10 2 1 187.49 200.67 19.65 o 11 2 1 474.18 469.10 25.83 o 12 2 1 385.82 369.67 25.01 o -12 3 1 43.67 44.11 26.88 o -11 3 1 270.34 226.13 21.00 o -10 3 1 25.77 0.75 8.36 o -9 3 1 1.33 -0.62 9.58 o -8 3 1 11.63 6.93 6.63 o -7 3 1 276.84 244.88 11.63 o -6 3 1 849.52 846.94 17.22 o -5 3 1 1375.72 1323.64 23.78 o -4 3 1 231.73 244.64 6.21 o -3 3 1 7535.39 7522.91 133.29 o -2 3 1 2246.58 2604.43 44.22 o -1 3 1 11173.59 11444.95 247.69 o 0 3 1 74.20 113.47 5.17 o 1 3 1 1318.64 1177.76 21.23 o 2 3 1 3.77 -0.18 2.13 o 3 3 1 15416.83 15591.46 266.59 o 4 3 1 734.74 838.44 16.97 o 5 3 1 670.76 600.76 13.28 o 6 3 1 5.21 7.84 4.10 o 7 3 1 0.51 6.92 3.97 o 8 3 1 29.77 27.62 6.87 o 9 3 1 299.32 318.78 15.66 o 10 3 1 119.66 114.36 11.88 o 11 3 1 923.63 980.01 40.23 o 12 3 1 19.02 -1.15 16.73 o -11 4 1 1141.15 1124.08 35.44 o -10 4 1 119.69 116.62 10.95 o -9 4 1 2353.50 2311.84 52.84 o -8 4 1 758.00 784.30 20.60 o -7 4 1 2566.71 2620.68 72.73 o -6 4 1 36.29 35.15 4.88 o -5 4 1 2165.23 2130.87 43.52 o -4 4 1 137.54 153.49 5.12 o -3 4 1 815.89 800.57 16.88 o -2 4 1 1514.52 1578.53 42.88 o -1 4 1 341.68 338.14 11.28 o 0 4 1 191.29 211.10 6.68 o 1 4 1 38.94 38.82 3.62 o 2 4 1 415.55 551.87 14.60 o 3 4 1 4567.63 4886.62 127.68 o 4 4 1 0.46 1.89 2.23 o 5 4 1 2468.35 2424.09 43.45 o 6 4 1 684.25 650.60 19.00 o 7 4 1 3054.25 3135.07 68.79 o 8 4 1 32.08 22.37 5.51 o 9 4 1 2553.17 2532.50 57.27 o 10 4 1 1.88 2.73 8.52 o 11 4 1 343.46 364.43 17.36 o -11 5 1 493.68 448.00 20.07 o -10 5 1 18.80 27.12 10.75 o -9 5 1 204.52 209.57 9.44 o -8 5 1 851.23 814.10 24.53 o -7 5 1 347.68 371.36 17.66 o -6 5 1 871.48 841.56 20.44 o -5 5 1 2210.38 2299.71 46.65 o -4 5 1 2.83 1.78 5.28 o -3 5 1 515.05 467.29 15.85 o -2 5 1 40.15 58.57 5.16 o -1 5 1 2523.81 2594.06 61.46 o 0 5 1 637.11 660.03 14.94 o 1 5 1 3874.92 3882.10 82.97 o 2 5 1 413.92 457.63 18.21 o 3 5 1 2628.06 2636.91 70.73 o 4 5 1 262.83 260.39 11.85 o 5 5 1 294.40 260.14 12.40 o 6 5 1 3.92 2.13 5.04 o 7 5 1 277.27 245.55 15.06 o 8 5 1 28.67 27.63 6.19 o 9 5 1 633.97 653.01 18.11 o 10 5 1 46.85 44.27 7.58 o -10 6 1 302.22 284.78 11.56 o -9 6 1 1412.00 1431.40 34.33 o -8 6 1 4.35 3.57 4.48 o -7 6 1 175.85 187.04 9.07 o -6 6 1 44.00 45.12 12.33 o -5 6 1 1533.90 1493.44 50.26 o -4 6 1 418.79 398.82 18.01 o -3 6 1 418.04 381.76 17.15 o -2 6 1 976.07 943.90 24.92 o -1 6 1 302.41 298.52 11.03 o 0 6 1 72.82 90.84 7.43 o 1 6 1 1941.97 1962.28 53.67 o 2 6 1 48.10 63.91 6.29 o 3 6 1 1665.85 1755.18 62.16 o 4 6 1 5.32 9.35 7.22 o 5 6 1 705.96 680.75 37.33 o 6 6 1 180.12 166.55 13.41 o 7 6 1 2195.03 2160.64 101.26 o 8 6 1 110.48 114.36 15.15 o 9 6 1 529.92 562.91 16.57 o 10 6 1 39.22 34.37 9.13 o -8 7 1 10.77 3.70 14.47 o -7 7 1 35.70 41.96 13.56 o -6 7 1 258.98 283.83 19.19 o -5 7 1 11.35 13.81 10.46 o -4 7 1 37.08 25.17 9.96 o -3 7 1 797.62 777.04 41.63 o -2 7 1 521.06 509.56 25.19 o -1 7 1 859.32 837.02 40.62 o 0 7 1 1.53 7.45 7.84 o 1 7 1 1739.07 1646.19 54.27 o 2 7 1 242.52 227.95 14.66 o 3 7 1 1088.71 1082.76 42.69 o 4 7 1 36.74 15.82 17.26 o 5 7 1 744.32 686.93 40.08 o 6 7 1 227.95 191.65 17.42 o 7 7 1 41.67 31.90 14.39 o 8 7 1 46.92 29.20 24.32 o -7 8 1 821.01 914.60 69.57 o -6 8 1 1.99 0.49 12.93 o -5 8 1 700.69 686.48 32.47 o -4 8 1 61.86 67.84 13.86 o -3 8 1 229.77 219.72 15.90 o -2 8 1 8.82 7.36 9.61 o -1 8 1 65.97 51.69 10.86 o 0 8 1 7.83 16.43 13.85 o 1 8 1 26.34 25.95 10.26 o 2 8 1 126.67 126.95 13.48 o 3 8 1 588.97 597.50 32.19 o 4 8 1 1.36 9.64 11.27 o 5 8 1 650.02 686.39 62.78 o 6 8 1 179.62 169.03 18.27 o 7 8 1 454.45 457.92 29.66 o -4 9 1 1.30 -12.30 12.30 o -3 9 1 444.25 468.92 25.35 o -2 9 1 1.67 5.57 11.61 o -1 9 1 373.80 350.76 21.50 o 0 9 1 0.31 -3.84 14.53 o 1 9 1 517.66 502.51 27.70 o 2 9 1 163.68 159.08 16.21 o 3 9 1 376.32 351.81 21.43 o 4 9 1 34.26 37.09 13.74 o -12 0 2 2452.29 2224.76 136.97 o -10 0 2 67.34 74.69 14.28 o -8 0 2 178.42 166.57 12.88 o -6 0 2 5774.70 6259.68 145.36 o -4 0 2 2017.19 1920.90 41.80 o -2 0 2 12618.50 12299.03 239.56 o 0 0 2 89.79 -0.18 0.18 o 2 0 2 14791.51 15874.14 332.19 o 4 0 2 1170.27 1463.85 42.74 o 6 0 2 25.36 5.66 4.69 o 8 0 2 91.16 73.93 5.90 o 10 0 2 1483.67 1436.19 43.20 o 12 0 2 1156.48 1135.56 37.18 o -12 1 2 115.11 114.68 10.45 o -11 1 2 22.38 18.84 7.91 o -10 1 2 3599.11 3523.89 82.22 o -9 1 2 0.50 -4.14 10.59 o -8 1 2 5855.86 5976.44 119.10 o -7 1 2 190.38 190.19 11.31 o -6 1 2 285.84 269.50 12.73 o -5 1 2 108.82 117.50 6.44 o -4 1 2 1240.45 1256.23 24.29 o -3 1 2 412.30 486.82 9.86 o -2 1 2 1332.56 1375.63 23.09 o -1 1 2 44.92 43.44 2.14 o 0 1 2 829.96 805.62 13.33 o 1 1 2 1202.50 1235.36 15.08 o 2 1 2 31544.53 32442.48 440.09 o 3 1 2 145.20 146.67 4.24 o 4 1 2 7364.21 7120.44 111.41 o 5 1 2 501.64 479.42 9.55 o 6 1 2 2833.81 2787.06 46.90 o 7 1 2 16.45 9.96 4.18 o 8 1 2 4144.71 4126.77 73.45 o 9 1 2 9.46 11.90 5.97 o 10 1 2 2872.46 2805.81 55.42 o 11 1 2 169.32 156.00 10.08 o 12 1 2 120.35 127.17 22.84 o -12 2 2 1304.55 1179.56 49.12 o -11 2 2 127.20 106.52 16.60 o -10 2 2 758.84 692.65 41.87 o -9 2 2 56.42 41.11 5.64 o -8 2 2 675.54 668.03 20.42 o -7 2 2 101.56 125.10 8.74 o -6 2 2 1364.50 1293.65 27.67 o -5 2 2 227.70 291.31 10.63 o -4 2 2 4084.51 4023.35 69.93 o -3 2 2 454.30 449.77 8.60 o -2 2 2 9365.21 9173.40 136.76 o -1 2 2 3639.60 3987.88 60.65 o 0 2 2 14983.19 15126.15 245.51 o 1 2 2 12.67 13.58 1.75 o 2 2 2 2047.64 2040.85 31.10 o 3 2 2 1541.06 1703.69 30.50 o 4 2 2 6670.11 7185.17 128.30 o 5 2 2 46.81 57.64 5.31 o 6 2 2 26.33 39.65 3.81 o 7 2 2 41.57 45.74 4.48 o 8 2 2 76.08 85.33 7.29 o 9 2 2 3.27 -6.26 6.26 o 10 2 2 1306.50 1317.79 38.98 o 11 2 2 21.87 11.00 14.77 o 12 2 2 900.44 968.35 40.55 o -12 3 2 695.76 726.73 35.87 o -11 3 2 374.42 353.52 24.16 o -10 3 2 2360.03 2432.88 82.34 o -9 3 2 74.22 76.48 11.40 o -8 3 2 3908.34 3731.11 122.98 o -7 3 2 3.43 3.75 3.47 o -6 3 2 3409.34 3328.22 57.31 o -5 3 2 139.74 131.70 7.21 o -4 3 2 1154.51 1358.48 25.39 o -3 3 2 962.41 1070.33 21.43 o -2 3 2 315.65 292.25 7.13 o -1 3 2 126.68 150.93 7.19 o 0 3 2 70.98 71.12 3.08 o 1 3 2 117.29 117.58 3.57 o 2 3 2 1433.96 1265.48 28.40 o 3 3 2 818.80 985.99 23.27 o 4 3 2 5109.85 5206.27 96.07 o 5 3 2 10.66 4.98 2.87 o 6 3 2 2476.53 2399.94 44.32 o 7 3 2 3.22 0.32 4.29 o 8 3 2 2578.36 2566.68 57.97 o 9 3 2 83.68 80.80 11.53 o 10 3 2 1349.91 1409.11 39.57 o 11 3 2 4.80 10.32 15.06 o 12 3 2 2.78 -8.37 17.41 o -11 4 2 7.09 -9.64 9.64 o -10 4 2 256.02 239.33 13.45 o -9 4 2 446.99 381.80 17.69 o -8 4 2 1161.40 1107.41 27.16 o -7 4 2 19.32 12.95 4.69 o -6 4 2 2131.79 2102.79 43.36 o -5 4 2 454.57 450.18 11.41 o -4 4 2 3451.58 3343.96 66.57 o -3 4 2 611.41 692.47 14.59 o -2 4 2 2718.50 2596.10 64.64 o -1 4 2 2848.18 3118.18 72.43 o 0 4 2 9582.72 9719.90 204.65 o 1 4 2 47.77 41.53 4.13 o 2 4 2 5654.89 5556.85 109.23 o 3 4 2 140.17 160.35 8.93 o 4 4 2 372.61 391.37 10.79 o 5 4 2 347.31 322.62 8.73 o 6 4 2 54.14 42.96 3.98 o 7 4 2 477.39 461.91 13.32 o 8 4 2 62.03 68.44 8.54 o 9 4 2 69.46 66.13 6.87 o 10 4 2 1200.33 1159.96 34.18 o 11 4 2 37.55 33.19 10.89 o -11 5 2 71.40 59.17 12.90 o -10 5 2 1910.49 1933.37 53.69 o -9 5 2 215.69 211.82 9.42 o -8 5 2 991.34 965.99 24.48 o -7 5 2 95.37 96.21 8.56 o -6 5 2 1000.25 950.82 22.75 o -5 5 2 143.60 149.09 6.13 o -4 5 2 954.96 875.54 21.59 o -3 5 2 354.94 323.68 20.58 o -2 5 2 1017.82 1019.30 27.40 o -1 5 2 276.89 253.29 9.58 o 0 5 2 228.62 227.65 8.05 o 1 5 2 75.92 70.08 4.98 o 2 5 2 261.97 246.26 9.40 o 3 5 2 1254.66 1271.61 31.57 o 4 5 2 2985.41 2988.41 111.99 o 5 5 2 17.72 21.17 7.96 o 6 5 2 1363.33 1320.58 29.47 o 7 5 2 276.60 273.08 9.44 o 8 5 2 1727.35 1663.94 37.70 o 9 5 2 52.35 62.97 12.76 o 10 5 2 239.69 272.54 27.96 o -10 6 2 75.15 63.01 7.36 o -9 6 2 79.94 87.29 13.19 o -8 6 2 21.73 24.32 5.03 o -7 6 2 2.92 0.38 7.05 o -6 6 2 1188.80 1224.51 43.16 o -5 6 2 17.47 31.99 8.39 o -4 6 2 1314.04 1395.62 46.35 o -3 6 2 2711.56 2629.55 81.95 o -2 6 2 2401.77 2480.90 62.77 o -1 6 2 454.94 439.71 16.21 o 0 6 2 2650.05 2580.83 64.91 o 1 6 2 1194.47 1244.94 49.30 o 2 6 2 5224.23 5082.51 206.92 o 3 6 2 97.52 97.07 8.97 o 4 6 2 176.16 178.57 11.56 o 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