#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:48:33 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181294 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/72/2237259.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_2237259_Fobs loop_ _publ_author_name 'Nayak, Susanta K.' 'Venugopala, K. N.' 'Odhav, Bharti' _publ_section_title ; Methyl 4-(4-chlorophenyl)-8-iodo-2-methyl-6-oxo-1,6-dihydro-4H-pyrimido[2,1-b]quinazoline-3-carboxylate ; _journal_coeditor_code YK2082 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o123 _journal_page_last o124 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.657 _cell_angle_beta 103.527 _cell_angle_gamma 92.791 _cell_length_a 7.3443 _cell_length_b 10.8469 _cell_length_c 12.4745 _exptl_crystal_F_000 500.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file yk2082Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p1bar in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.63 _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 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193.79 5.06 o -1 2 0 6759.67 6828.51 73.31 o 0 2 0 3526.36 3444.50 47.69 o 1 2 0 21624.13 22158.55 245.75 o 2 2 0 4392.61 4290.34 55.74 o 3 2 0 824.00 804.32 17.63 o 4 2 0 1217.63 1291.13 21.85 o 5 2 0 34.68 43.01 9.20 o 6 2 0 526.78 512.04 17.25 o 7 2 0 1531.63 1583.40 38.61 o 8 2 0 675.13 711.38 45.85 o -8 3 0 66.67 68.27 48.24 o -7 3 0 16.56 26.99 11.33 o -6 3 0 2075.51 2165.10 35.66 o -5 3 0 2754.97 2744.21 39.82 o -4 3 0 3149.89 3171.26 56.28 o -3 3 0 1085.71 1010.56 17.74 o -2 3 0 140.63 160.79 4.88 o -1 3 0 47.61 62.42 3.81 o 0 3 0 5367.62 5295.80 72.53 o 1 3 0 7774.94 7562.80 102.77 o 2 3 0 1918.77 1768.39 25.33 o 3 3 0 1576.52 1584.00 26.81 o 4 3 0 466.71 413.22 13.22 o 5 3 0 277.59 281.42 11.72 o 6 3 0 169.39 154.47 14.15 o 7 3 0 274.12 250.95 21.75 o 8 3 0 249.31 245.92 41.60 o -8 4 0 1.63 0.00 20.04 o -7 4 0 65.83 53.53 14.50 o -6 4 0 160.24 167.57 12.88 o -5 4 0 1519.83 1550.44 29.80 o -4 4 0 5060.68 4990.84 53.80 o -3 4 0 6510.77 6929.75 72.49 o -2 4 0 1627.46 1691.31 24.50 o -1 4 0 96.60 95.78 6.07 o 0 4 0 113.70 120.43 6.61 o 1 4 0 5900.51 5855.40 70.13 o 2 4 0 6734.06 6912.05 81.78 o 3 4 0 4535.25 4822.15 63.30 o 4 4 0 1340.44 1303.81 25.58 o 5 4 0 678.41 683.99 24.66 o 6 4 0 17.32 13.07 11.01 o 7 4 0 528.97 475.86 35.60 o -8 5 0 54.42 51.38 24.91 o -7 5 0 45.66 30.95 14.69 o -6 5 0 581.45 587.80 45.01 o -5 5 0 1659.70 1717.80 25.25 o -4 5 0 3950.93 4035.95 50.40 o -3 5 0 714.15 627.99 13.83 o -2 5 0 698.66 626.50 13.74 o -1 5 0 614.55 609.81 15.32 o 0 5 0 2.61 0.00 5.20 o 1 5 0 773.51 703.57 13.47 o 2 5 0 3388.29 3559.48 51.87 o 3 5 0 1699.45 1666.91 26.06 o 4 5 0 221.93 222.26 8.74 o 5 5 0 1051.93 1071.47 21.83 o 6 5 0 187.93 154.31 16.74 o 7 5 0 55.49 84.18 25.92 o -8 6 0 234.71 219.91 28.69 o -7 6 0 91.54 86.51 19.56 o -6 6 0 22.69 7.08 10.23 o -5 6 0 619.04 606.16 14.98 o -4 6 0 2808.31 2824.63 43.10 o -3 6 0 3547.94 3526.15 48.62 o -2 6 0 4256.96 4413.36 55.16 o -1 6 0 1260.74 1222.10 27.44 o 0 6 0 681.94 675.66 16.03 o 1 6 0 327.37 327.19 10.16 o 2 6 0 1672.18 1720.06 32.43 o 3 6 0 1605.67 1588.38 33.81 o 4 6 0 2390.51 2520.31 40.34 o 5 6 0 413.92 435.71 34.35 o 6 6 0 462.55 410.19 44.57 o 7 6 0 0.29 0.00 31.37 o -7 7 0 33.48 36.98 23.41 o -6 7 0 226.61 202.35 14.32 o -5 7 0 22.18 11.09 9.69 o -4 7 0 2842.83 2934.73 47.00 o -3 7 0 3155.15 3277.02 89.32 o -2 7 0 433.02 407.38 12.80 o -1 7 0 1348.41 1338.60 29.47 o 0 7 0 1338.79 1300.17 25.43 o 1 7 0 678.48 663.33 16.25 o 2 7 0 1388.19 1409.76 31.39 o 3 7 0 1309.46 1337.36 32.01 o 4 7 0 164.11 173.86 11.22 o 5 7 0 583.01 655.51 37.85 o 6 7 0 588.80 575.70 39.46 o -7 8 0 112.64 111.63 28.00 o -6 8 0 400.94 373.41 28.79 o -5 8 0 25.45 16.24 11.77 o -4 8 0 504.91 528.23 19.69 o -3 8 0 2387.05 2390.77 40.63 o -2 8 0 1232.34 1264.10 27.46 o -1 8 0 647.65 666.31 22.49 o 0 8 0 1820.82 1886.62 36.18 o 1 8 0 859.96 854.04 22.52 o 2 8 0 842.99 823.54 27.28 o 3 8 0 289.71 295.42 23.05 o 4 8 0 176.04 167.88 16.36 o 5 8 0 552.96 552.75 41.09 o 6 8 0 329.38 294.32 44.49 o -6 9 0 753.03 725.82 39.27 o -5 9 0 167.22 158.36 13.96 o -4 9 0 6.58 0.00 9.88 o -3 9 0 1685.80 1681.43 38.82 o -2 9 0 811.17 799.30 22.25 o -1 9 0 788.80 834.40 25.15 o 0 9 0 3216.57 3346.33 61.36 o 1 9 0 441.78 427.47 16.32 o 2 9 0 27.93 22.43 27.00 o 3 9 0 228.81 209.42 18.79 o 4 9 0 507.65 515.38 58.99 o 5 9 0 51.66 51.37 30.13 o -6 10 0 162.26 112.50 25.67 o -5 10 0 560.40 536.82 35.34 o -4 10 0 0.81 0.00 12.54 o -3 10 0 235.18 200.42 15.80 o -2 10 0 43.90 53.66 11.97 o -1 10 0 1410.89 1431.64 39.30 o 0 10 0 712.76 695.05 25.72 o 1 10 0 272.19 280.39 18.85 o 2 10 0 655.59 605.83 30.74 o 3 10 0 3.67 22.57 18.99 o 4 10 0 0.74 21.23 29.81 o -5 11 0 610.41 562.23 37.13 o -4 11 0 21.83 10.12 23.71 o -3 11 0 0.47 7.14 14.90 o -2 11 0 547.02 499.88 28.61 o -1 11 0 325.65 334.60 26.13 o 0 11 0 525.26 511.59 35.20 o 1 11 0 985.57 951.26 46.53 o 2 11 0 84.23 94.70 39.24 o 3 11 0 21.37 31.77 31.88 o -4 12 0 493.27 449.44 40.68 o -3 12 0 140.95 121.86 29.44 o -2 12 0 298.22 240.73 27.60 o -1 12 0 283.56 276.74 25.36 o 0 12 0 160.61 162.69 33.92 o 1 12 0 393.35 368.10 36.81 o 2 12 0 304.89 308.09 42.35 o 1 -13 1 552.29 532.41 36.12 o -2 -12 1 4.23 21.27 28.09 o -1 -12 1 8.87 42.32 23.29 o 0 -12 1 314.09 319.03 36.53 o 1 -12 1 359.76 361.65 26.70 o 2 -12 1 97.96 115.31 18.23 o 3 -12 1 487.49 428.80 34.48 o 4 -12 1 251.15 202.75 31.53 o -3 -11 1 126.74 126.10 30.97 o -2 -11 1 9.15 0.00 18.64 o -1 -11 1 6.22 0.00 18.40 o 0 -11 1 372.38 371.22 43.70 o 1 -11 1 1545.54 1614.91 45.65 o 2 -11 1 897.08 939.43 35.97 o 3 -11 1 532.32 555.95 29.02 o 4 -11 1 151.06 129.46 30.06 o 5 -11 1 60.53 68.07 23.91 o -4 -10 1 1047.41 1095.58 108.37 o -3 -10 1 272.33 310.02 27.32 o -2 -10 1 27.09 27.53 18.24 o -1 -10 1 2.47 2.15 10.40 o 0 -10 1 4.65 1.99 10.91 o 1 -10 1 310.20 312.43 21.14 o 2 -10 1 2759.85 2904.75 67.82 o 3 -10 1 456.14 469.94 21.63 o 4 -10 1 32.30 47.79 33.73 o 5 -10 1 388.47 383.02 31.07 o 6 -10 1 8.10 0.00 23.34 o -5 -9 1 331.52 326.28 86.52 o -4 -9 1 839.88 947.48 55.58 o -3 -9 1 1177.14 1211.00 38.09 o -2 -9 1 209.81 211.88 16.39 o -1 -9 1 1136.56 1115.40 26.78 o 0 -9 1 422.77 406.88 16.53 o 1 -9 1 1602.57 1641.51 38.68 o 2 -9 1 2293.42 2332.62 43.32 o 3 -9 1 1424.62 1461.77 35.27 o 4 -9 1 858.44 862.32 26.58 o 5 -9 1 1660.03 1564.13 43.52 o 6 -9 1 137.10 142.27 40.64 o -6 -8 1 4.08 25.89 26.10 o -5 -8 1 107.69 135.93 43.87 o -4 -8 1 1480.13 1462.87 65.89 o -3 -8 1 871.52 914.21 28.75 o -2 -8 1 268.53 269.16 18.00 o -1 -8 1 25.75 24.57 7.47 o 0 -8 1 1489.34 1505.30 33.55 o 1 -8 1 196.75 187.39 29.10 o 2 -8 1 1816.57 1848.33 32.62 o 3 -8 1 640.96 624.44 17.52 o 4 -8 1 348.45 385.17 17.33 o 5 -8 1 743.46 791.76 27.62 o 6 -8 1 1249.49 1184.78 34.73 o 7 -8 1 2.88 6.19 38.02 o -6 -7 1 0.33 5.64 21.20 o -5 -7 1 33.27 32.83 19.04 o -4 -7 1 693.72 630.63 24.28 o -3 -7 1 2220.78 2317.52 45.44 o -2 -7 1 3014.12 3107.08 54.68 o -1 -7 1 2156.63 2126.04 34.09 o 0 -7 1 809.14 763.17 22.29 o 1 -7 1 268.41 264.66 22.37 o 2 -7 1 1068.42 1048.98 20.87 o 3 -7 1 2968.24 3025.53 48.09 o 4 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2376.26 2421.11 43.36 o 7 -5 1 962.85 1012.52 29.62 o 8 -5 1 1.76 0.00 51.56 o -8 -4 1 274.92 286.43 41.60 o -7 -4 1 918.56 909.25 38.61 o -6 -4 1 562.35 530.79 25.39 o -5 -4 1 611.62 592.60 21.24 o -4 -4 1 998.55 1040.58 34.87 o -3 -4 1 2213.76 2281.14 33.55 o -2 -4 1 2413.11 2386.21 33.37 o -1 -4 1 7196.91 7285.76 83.53 o 0 -4 1 1181.92 1019.66 19.47 o 1 -4 1 7238.23 7178.44 86.13 o 2 -4 1 7995.80 8662.18 98.97 o 3 -4 1 2623.70 2865.25 35.78 o 4 -4 1 763.40 763.21 13.72 o 5 -4 1 1143.78 1163.77 21.31 o 6 -4 1 1074.38 1133.02 27.55 o 7 -4 1 1222.40 1297.36 33.68 o 8 -4 1 721.70 774.13 51.39 o -8 -3 1 428.75 456.34 31.61 o -7 -3 1 273.16 271.75 20.72 o -6 -3 1 1728.20 1816.82 35.99 o -5 -3 1 609.14 582.48 26.48 o -4 -3 1 201.70 189.51 15.03 o -3 -3 1 851.54 983.37 16.84 o -2 -3 1 2524.32 2546.03 38.92 o -1 -3 1 2333.02 2301.62 28.12 o 0 -3 1 4446.98 4353.22 60.25 o 1 -3 1 5978.75 5737.40 67.54 o 2 -3 1 3783.66 3569.14 40.97 o 3 -3 1 3446.99 3607.71 38.59 o 4 -3 1 206.54 182.30 9.13 o 5 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5 -1 1 130.71 128.43 9.18 o 6 -1 1 0.94 1.31 6.97 o 7 -1 1 442.82 397.91 21.63 o 8 -1 1 1104.61 1097.47 47.91 o -8 0 1 10.63 11.66 17.04 o -7 0 1 1.03 2.12 9.63 o -6 0 1 1762.59 1783.89 30.77 o -5 0 1 2550.43 2587.44 37.47 o -4 0 1 2299.34 2276.53 29.42 o -3 0 1 6949.39 7212.46 79.81 o -2 0 1 205.16 187.14 4.20 o -1 0 1 3566.02 3621.52 45.30 o 1 0 1 7832.02 7763.42 95.76 o 2 0 1 10179.56 9718.76 104.75 o 3 0 1 8947.62 8804.76 96.42 o 4 0 1 1842.91 1861.57 28.30 o 5 0 1 276.34 288.32 11.99 o 6 0 1 5.88 0.00 8.93 o 7 0 1 392.67 385.46 17.58 o 8 0 1 1366.73 1284.88 58.38 o -8 1 1 33.87 31.57 17.25 o -7 1 1 1335.28 1251.64 32.54 o -6 1 1 30.21 34.38 7.07 o -5 1 1 1097.32 1056.85 28.05 o -4 1 1 5633.54 5714.38 63.35 o -3 1 1 3539.11 3247.41 36.24 o -2 1 1 289.48 244.53 5.12 o -1 1 1 171.77 158.98 4.11 o 0 1 1 157.57 134.07 68.17 o 1 1 1 20.46 30.99 2.53 o 2 1 1 2549.71 2427.02 35.50 o 3 1 1 4611.57 4422.75 58.70 o 4 1 1 2418.63 2342.83 35.28 o 5 1 1 552.16 548.36 16.78 o 6 1 1 29.82 21.86 9.21 o 7 1 1 421.54 398.17 31.99 o 8 1 1 165.75 173.74 35.13 o -8 2 1 645.55 551.70 42.91 o -7 2 1 80.49 55.76 11.62 o -6 2 1 70.38 59.79 15.82 o -5 2 1 2487.59 2615.49 39.33 o -4 2 1 4354.60 4476.79 53.30 o -3 2 1 11221.78 11518.77 119.43 o -2 2 1 4606.46 4482.09 51.66 o -1 2 1 939.03 908.96 15.26 o 0 2 1 4749.44 5075.25 59.20 o 1 2 1 16521.87 17033.30 200.48 o 2 2 1 4657.90 4671.53 64.00 o 3 2 1 4432.37 4393.38 58.73 o 4 2 1 1962.17 1995.34 31.11 o 5 2 1 1088.64 1129.52 27.62 o 6 2 1 596.14 599.65 23.24 o 7 2 1 273.44 237.91 21.12 o 8 2 1 48.26 8.79 46.32 o -8 3 1 1026.46 1044.05 41.68 o -7 3 1 131.81 137.44 19.23 o -6 3 1 704.90 667.60 17.13 o -5 3 1 184.62 193.58 8.92 o -4 3 1 389.74 355.38 9.74 o -3 3 1 4954.97 4898.15 54.87 o -2 3 1 11758.82 11855.09 134.97 o -1 3 1 1853.23 1745.95 32.20 o 0 3 1 247.13 230.25 6.59 o 1 3 1 962.61 1078.00 19.05 o 2 3 1 249.16 228.65 7.50 o 3 3 1 4198.67 4211.24 72.80 o 4 3 1 4001.75 3989.15 85.12 o 5 3 1 990.94 957.45 22.47 o 6 3 1 322.63 320.00 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