#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228845.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_2228845_Fobs loop_ _publ_author_name 'Banu, Afshan' 'Ziaulla, Mohamed' 'Begum, Noor Shahina' 'Lamani, Ravi S.' 'Khazi, I. M.' _publ_section_title ; 3-{[5-(4-Bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methyl}-1,2-benzoxazole ; _journal_coeditor_code PV2359 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o154 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.191 _cell_angle_gamma 90.000 _cell_length_a 38.9852 _cell_length_b 5.7637 _cell_length_c 14.9252 _exptl_crystal_F_000 1648.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file pv2359Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b3 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 955.86 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 996.42 1025.34 71.49 o 6 0 0 37750.14 43272.40 1516.14 o 10 0 0 11775.21 11154.99 466.26 o 12 0 0 119456.24 125722.22 4328.63 o 14 0 0 13248.61 8462.00 355.30 o 16 0 0 119795.01 130658.45 5045.62 o 18 0 0 2494.36 2994.94 248.60 o 20 0 0 32282.40 34143.20 889.92 o 22 0 0 19802.72 19723.54 569.03 o 24 0 0 72632.00 79961.09 1965.56 o 26 0 0 236.05 491.94 170.71 o 28 0 0 32486.78 33720.48 930.08 o 30 0 0 317.38 309.95 96.88 o 32 0 0 426.79 299.81 200.59 o 34 0 0 36211.84 37106.48 1591.89 o 36 0 0 2827.77 2969.33 397.97 o 38 0 0 3382.51 3907.18 476.93 o 40 0 0 5905.33 6379.31 576.15 o 42 0 0 142.29 324.35 281.68 o 44 0 0 161.41 211.26 292.35 o 46 0 0 5619.96 5632.44 626.30 o 1 1 0 2944.60 2629.93 115.23 o 3 1 0 9990.65 13167.02 1303.93 o 5 1 0 2870.05 3739.32 846.09 o 7 1 0 10.42 0.00 18.76 o 9 1 0 37320.83 43504.29 3555.55 o 11 1 0 3585.84 2966.20 381.75 o 13 1 0 3422.36 3615.18 278.98 o 15 1 0 28757.32 31866.73 1430.36 o 17 1 0 3186.03 3320.85 151.22 o 19 1 0 393.89 529.86 99.64 o 21 1 0 4577.02 3745.75 135.21 o 23 1 0 317.08 209.71 51.06 o 25 1 0 22774.26 23056.08 477.19 o 27 1 0 9846.21 10809.96 344.90 o 29 1 0 5280.44 5153.21 230.20 o 31 1 0 31.86 142.25 91.96 o 33 1 0 2474.25 2601.59 191.10 o 35 1 0 307.14 40.98 91.47 o 37 1 0 10256.65 10723.77 536.68 o 39 1 0 5710.20 6017.50 389.26 o 41 1 0 36.69 0.00 184.72 o 43 1 0 787.18 1007.70 245.03 o 45 1 0 4589.32 5638.45 434.04 o 0 2 0 9518.23 11133.65 489.73 o 2 2 0 19801.52 23624.89 648.24 o 4 2 0 147.09 264.44 68.99 o 6 2 0 4981.10 6875.36 492.50 o 8 2 0 3004.82 3654.77 389.15 o 10 2 0 2872.06 2457.00 438.79 o 12 2 0 6580.13 7389.91 533.92 o 14 2 0 53017.52 61706.96 3468.04 o 16 2 0 4018.06 3941.87 183.72 o 18 2 0 5670.68 6208.52 271.81 o 20 2 0 7378.64 8295.72 631.44 o 22 2 0 205.21 90.95 83.72 o 24 2 0 21.14 71.72 85.28 o 26 2 0 6309.00 6221.12 372.38 o 28 2 0 9266.76 8384.86 420.05 o 30 2 0 16538.17 17661.82 667.06 o 32 2 0 56.95 136.23 118.66 o 34 2 0 936.91 815.40 149.28 o 36 2 0 292.60 305.24 177.78 o 38 2 0 4773.57 5300.30 298.16 o 40 2 0 1278.24 1660.67 586.82 o 42 2 0 2125.12 2395.27 303.89 o 44 2 0 1305.23 1609.68 280.63 o 1 3 0 28917.39 34444.46 949.46 o 3 3 0 7870.98 8805.62 360.10 o 5 3 0 19686.28 24153.67 1457.62 o 7 3 0 20066.64 27014.75 1147.46 o 9 3 0 35799.56 46749.52 3892.44 o 11 3 0 19666.32 20467.03 1731.64 o 13 3 0 11509.57 11182.88 1028.60 o 15 3 0 2519.67 2447.20 153.23 o 17 3 0 7761.84 7946.57 984.79 o 19 3 0 2330.07 2197.87 155.93 o 21 3 0 1314.76 1161.76 126.67 o 23 3 0 39383.85 42131.96 3727.29 o 25 3 0 37956.84 45566.20 3994.84 o 27 3 0 1521.72 1528.59 180.33 o 29 3 0 140.16 365.28 196.00 o 31 3 0 4018.68 4639.39 286.32 o 33 3 0 2960.84 3273.55 256.27 o 35 3 0 7980.57 8936.56 815.62 o 37 3 0 3597.36 4072.98 291.34 o 39 3 0 7360.30 8135.80 386.89 o 41 3 0 2966.52 3275.74 528.67 o 0 4 0 3368.77 3402.51 327.55 o 2 4 0 27433.04 30372.51 898.91 o 4 4 0 1035.48 1608.89 160.50 o 6 4 0 1096.58 1276.81 113.85 o 8 4 0 30.57 0.57 69.49 o 10 4 0 16795.78 18215.59 1654.64 o 12 4 0 109.12 223.41 94.14 o 14 4 0 37860.51 44999.00 7140.05 o 16 4 0 172.33 133.18 157.91 o 18 4 0 576.84 778.59 188.32 o 20 4 0 1356.54 1267.72 259.80 o 22 4 0 9434.94 9761.95 993.87 o 24 4 0 2841.11 3392.88 324.35 o 26 4 0 2275.64 2268.43 226.92 o 28 4 0 158.03 68.96 146.40 o 30 4 0 2467.92 3128.32 342.01 o 32 4 0 211.29 272.88 273.67 o 34 4 0 5130.54 5527.44 455.59 o 36 4 0 958.09 884.76 257.91 o 38 4 0 2877.35 3099.42 396.91 o 1 5 0 3.15 32.27 143.34 o 3 5 0 672.94 890.16 174.88 o 5 5 0 16.01 0.00 153.25 o 7 5 0 2775.55 3124.08 264.57 o 9 5 0 332.04 386.48 187.90 o 11 5 0 616.70 784.47 328.62 o 13 5 0 458.35 819.15 207.20 o 15 5 0 556.93 916.93 237.40 o 17 5 0 53.47 104.55 189.73 o 19 5 0 426.99 368.87 206.29 o 21 5 0 385.92 607.22 280.08 o 23 5 0 3811.73 3339.38 618.83 o 25 5 0 92.48 274.77 155.39 o 27 5 0 145.98 61.82 171.25 o 29 5 0 312.99 337.98 219.40 o 31 5 0 2424.62 2689.41 339.51 o 33 5 0 235.02 432.00 246.59 o 2 6 0 2257.58 1906.97 237.42 o 4 6 0 194.03 252.12 181.23 o 6 6 0 7.72 156.05 173.15 o 8 6 0 487.57 694.83 313.15 o 10 6 0 3217.28 2711.09 687.12 o 12 6 0 6784.40 6953.40 713.79 o 14 6 0 1045.48 1133.30 278.74 o 16 6 0 5623.97 6115.21 1326.76 o 18 6 0 3.75 104.82 224.46 o 20 6 0 736.07 665.78 341.42 o 22 6 0 883.54 1171.51 424.65 o 24 6 0 6760.89 7074.63 1488.40 o 26 6 0 181.75 109.55 187.14 o 1 7 0 787.57 640.86 188.55 o 3 7 0 2927.25 3095.89 434.25 o 5 7 0 379.31 462.75 206.45 o 7 7 0 874.46 846.56 283.42 o 9 7 0 3930.49 3473.86 447.59 o 11 7 0 1714.77 2173.38 480.13 o 13 7 0 1377.42 863.16 435.32 o -47 1 1 723.37 408.34 220.59 o -45 1 1 24.61 253.11 203.86 o -43 1 1 4343.90 4760.22 384.81 o -41 1 1 5611.53 4959.28 472.13 o -39 1 1 9961.07 10065.74 489.39 o -37 1 1 628.04 624.06 189.40 o -35 1 1 6616.56 5768.51 396.37 o -33 1 1 5588.95 4922.92 448.12 o -31 1 1 3573.06 3060.60 260.66 o -29 1 1 7318.55 6061.44 532.87 o -27 1 1 15217.84 14793.33 421.79 o -25 1 1 14071.89 14805.50 412.83 o -23 1 1 326.36 372.14 59.61 o -21 1 1 68.92 68.78 43.28 o -19 1 1 19854.04 21573.12 1147.36 o -17 1 1 14397.30 13608.88 593.37 o -15 1 1 18324.60 18590.05 1178.73 o -13 1 1 7941.59 7722.88 596.58 o -11 1 1 4943.55 5188.08 384.65 o -9 1 1 8436.41 8910.41 883.28 o -7 1 1 16589.38 18872.24 2053.36 o -5 1 1 33796.22 47563.13 6013.88 o -3 1 1 22023.90 30059.99 1500.93 o -1 1 1 107018.88 21279.30 767.14 o 1 1 1 33603.93 6279.00 18344.65 o 3 1 1 2009.42 1669.22 903.18 o 5 1 1 30461.94 37426.99 2740.76 o 7 1 1 32502.77 38713.49 1815.21 o 9 1 1 21555.02 22064.89 2145.55 o 11 1 1 11406.60 11134.53 778.32 o 13 1 1 5852.99 5666.12 188.00 o 15 1 1 99.40 104.95 42.70 o 17 1 1 1830.73 1437.43 211.68 o 19 1 1 38767.98 44525.75 810.00 o 21 1 1 20936.41 21212.37 505.89 o 23 1 1 13283.63 12682.91 303.56 o 25 1 1 143.86 123.87 61.42 o 27 1 1 50.63 78.19 81.97 o 29 1 1 576.59 475.01 106.66 o 31 1 1 5166.64 5414.78 249.49 o 33 1 1 8261.54 8107.85 318.04 o 35 1 1 4594.88 4943.59 264.66 o 37 1 1 4549.04 4535.51 552.15 o 39 1 1 86.20 258.12 189.35 o 41 1 1 214.23 345.44 214.23 o 43 1 1 3811.80 4325.63 378.71 o 45 1 1 2790.44 3121.41 350.44 o -46 2 1 63.86 110.89 200.59 o -44 2 1 1249.56 1848.16 287.77 o -42 2 1 6447.69 6469.59 416.81 o -40 2 1 10017.34 9831.01 690.85 o -38 2 1 6585.99 6225.34 315.73 o -36 2 1 2885.65 2560.38 220.44 o -34 2 1 1314.27 1201.29 209.01 o -32 2 1 6375.25 6287.50 291.80 o -30 2 1 12190.38 14165.58 447.78 o -28 2 1 14088.94 15539.52 467.51 o -26 2 1 28290.18 31139.56 1030.20 o -24 2 1 2577.26 2815.08 174.95 o -22 2 1 206.84 223.99 84.29 o -20 2 1 5046.68 4558.14 281.38 o -18 2 1 53828.05 61974.50 5410.79 o -16 2 1 25466.96 27507.55 1296.36 o -14 2 1 17155.35 17969.27 1420.41 o -12 2 1 6295.54 6983.43 692.39 o -10 2 1 3782.04 4688.62 378.08 o -8 2 1 3507.00 4736.20 387.79 o -6 2 1 64602.02 89522.90 4634.05 o -4 2 1 45077.36 62438.01 3668.65 o -2 2 1 72110.52 89285.88 2207.38 o 0 2 1 255.38 135.96 85.89 o 2 2 1 75.92 13.57 30.38 o 4 2 1 2039.07 2163.34 247.63 o 6 2 1 21396.25 25252.53 2730.83 o 8 2 1 15384.37 15876.04 1264.44 o 10 2 1 17891.29 17349.78 1142.09 o 12 2 1 8384.56 7654.90 585.53 o 14 2 1 3476.01 3750.84 383.41 o 16 2 1 11272.72 11633.50 1039.82 o 18 2 1 11094.33 11692.91 1298.08 o 20 2 1 13361.27 13105.03 884.12 o 22 2 1 9397.07 9557.20 333.59 o 24 2 1 4171.14 4817.64 453.85 o 26 2 1 549.31 555.39 126.55 o 28 2 1 5155.98 4678.45 347.33 o 30 2 1 3947.19 3748.19 230.48 o 32 2 1 5815.93 5994.59 307.71 o 34 2 1 2398.05 2713.44 222.71 o 36 2 1 4627.08 4219.19 270.11 o 38 2 1 665.42 902.66 170.67 o 40 2 1 866.42 874.32 228.06 o 42 2 1 1510.62 1310.22 403.31 o 44 2 1 6598.54 7708.73 683.92 o -43 3 1 33.08 423.08 214.80 o -41 3 1 33.18 207.42 161.58 o -39 3 1 426.48 424.22 176.80 o -37 3 1 6.83 228.18 153.19 o -35 3 1 3648.47 4592.60 303.69 o -33 3 1 272.94 217.95 141.46 o -31 3 1 246.63 188.50 133.45 o -29 3 1 13362.72 13981.62 957.58 o -27 3 1 38.80 13.43 84.44 o -25 3 1 101.40 177.68 95.40 o -23 3 1 109.80 128.19 138.53 o -21 3 1 531.37 562.31 112.11 o -19 3 1 1237.36 1352.91 194.40 o -17 3 1 2242.02 2306.49 322.84 o -15 3 1 71.55 50.71 68.84 o -13 3 1 4542.67 5208.34 586.08 o -11 3 1 4497.21 5024.48 363.69 o -9 3 1 9264.82 11232.52 670.87 o -7 3 1 36.25 4.18 52.38 o -5 3 1 5718.19 7044.52 355.44 o -3 3 1 634.88 803.75 125.37 o -1 3 1 1963.27 1992.48 153.64 o 1 3 1 1222.16 1479.50 137.84 o 3 3 1 124.18 122.70 107.76 o 5 3 1 8023.81 10124.63 666.52 o 7 3 1 282.21 208.41 54.98 o 9 3 1 469.39 513.48 61.15 o 11 3 1 386.13 371.97 55.17 o 13 3 1 1502.41 1325.07 87.71 o 15 3 1 1.26 29.40 58.52 o 17 3 1 13.31 44.84 47.71 o 19 3 1 972.54 959.51 137.89 o 21 3 1 8652.22 10382.42 759.50 o 23 3 1 880.83 581.01 133.51 o 25 3 1 1097.93 1151.56 198.35 o 27 3 1 160.71 105.76 112.85 o 29 3 1 8.81 0.00 105.59 o 31 3 1 44.51 108.08 128.39 o 33 3 1 575.48 334.62 189.02 o 35 3 1 1601.42 1686.16 210.44 o 37 3 1 409.23 431.53 203.66 o 39 3 1 13.24 0.00 167.10 o 41 3 1 143.14 512.33 216.16 o -40 4 1 3542.86 3700.96 399.58 o -38 4 1 201.39 262.31 171.73 o -36 4 1 11.48 0.00 147.11 o -34 4 1 237.49 241.68 219.67 o -32 4 1 2684.59 3370.86 335.65 o -30 4 1 1069.09 1114.11 187.84 o -28 4 1 4458.00 4592.20 377.60 o -26 4 1 4739.24 5384.50 389.83 o -24 4 1 184.70 176.56 187.47 o -22 4 1 2104.49 2141.00 268.42 o -20 4 1 2194.19 2404.33 354.76 o -18 4 1 3575.22 3461.49 283.85 o -16 4 1 16280.91 18018.88 1538.11 o -14 4 1 82.16 137.97 89.09 o -12 4 1 3834.37 3778.27 507.04 o -10 4 1 724.39 751.09 122.96 o -8 4 1 1397.94 1565.42 127.25 o -6 4 1 3670.14 4024.66 185.35 o -4 4 1 3236.73 3555.09 329.69 o -2 4 1 6207.15 6530.84 309.26 o 0 4 1 11067.79 12127.15 457.13 o 2 4 1 155.42 361.01 113.05 o 4 4 1 2611.83 2794.27 176.79 o 6 4 1 2143.42 2580.87 188.14 o 8 4 1 7234.70 8624.64 1615.37 o 10 4 1 301.90 308.17 154.18 o 12 4 1 16800.24 19347.03 3517.74 o 14 4 1 601.50 694.82 181.97 o 16 4 1 529.22 521.44 170.22 o 18 4 1 3123.54 3735.74 862.10 o 20 4 1 725.45 812.48 184.96 o 22 4 1 6656.83 7418.72 697.32 o 24 4 1 4686.52 4948.66 403.41 o 26 4 1 402.44 235.49 142.03 o 28 4 1 597.82 785.05 171.15 o 30 4 1 71.20 407.78 185.38 o 32 4 1 1560.06 2278.66 295.16 o 34 4 1 1005.61 1348.64 388.90 o 36 4 1 2750.45 2979.30 342.83 o 38 4 1 39.63 60.60 204.65 o -35 5 1 26.63 18.79 224.41 o -33 5 1 13.15 159.16 219.00 o -31 5 1 4236.79 4319.52 421.60 o -29 5 1 4672.97 4685.76 376.79 o -27 5 1 4230.21 4514.10 592.69 o -25 5 1 7120.90 7204.89 459.74 o -23 5 1 666.33 932.62 251.44 o -21 5 1 28.67 121.53 240.60 o -19 5 1 6319.62 6406.23 1416.91 o -17 5 1 4281.98 3940.77 763.40 o -15 5 1 12031.27 12235.34 2264.61 o -13 5 1 5888.17 5680.96 727.13 o -11 5 1 13.56 37.65 173.80 o -9 5 1 7056.30 7760.88 546.75 o -7 5 1 4789.44 5365.53 300.11 o -5 5 1 2679.33 2648.67 244.07 o -3 5 1 13163.61 15906.58 516.98 o -1 5 1 5658.95 6140.30 357.96 o 1 5 1 151.10 0.00 222.99 o 3 5 1 522.83 545.59 165.06 o 5 5 1 11058.51 13157.82 809.74 o 7 5 1 11159.52 11501.50 938.59 o 9 5 1 10858.22 11144.94 1721.53 o 11 5 1 635.73 467.05 197.91 o 13 5 1 559.72 734.60 220.51 o 15 5 1 5.67 121.30 186.40 o 17 5 1 1758.74 2274.78 319.02 o 19 5 1 6108.75 6035.60 1072.29 o 21 5 1 14409.17 15139.72 2341.43 o 23 5 1 2327.02 2944.22 451.32 o 25 5 1 227.98 109.83 275.81 o 27 5 1 338.13 512.44 212.54 o 29 5 1 1793.61 2200.27 312.97 o 31 5 1 978.97 848.44 256.10 o 33 5 1 2685.35 1505.37 1158.71 o -28 6 1 2160.68 64.85 165.85 o -26 6 1 496.40 761.80 439.58 o -24 6 1 538.30 701.14 269.15 o -22 6 1 0.57 0.00 218.63 o -20 6 1 1526.66 1457.38 305.42 o -18 6 1 17.07 108.43 232.06 o -16 6 1 2800.05 2614.18 587.89 o -14 6 1 19.48 15.34 215.26 o -12 6 1 996.52 1244.04 424.11 o -10 6 1 1617.75 1787.67 434.25 o -8 6 1 115.73 0.00 162.15 o -6 6 1 65.85 179.04 175.79 o -4 6 1 18188.41 19052.34 863.90 o -2 6 1 74.63 172.87 182.13 o 2 6 1 0.52 0.00 155.49 o 4 6 1 169.44 316.53 200.10 o 6 6 1 344.03 389.25 179.88 o 8 6 1 1107.02 1265.94 269.48 o 10 6 1 223.14 0.00 201.68 o 12 6 1 5818.42 4361.70 518.54 o 14 6 1 16.82 30.94 295.55 o 16 6 1 2531.46 1663.38 423.58 o 18 6 1 114.61 0.00 313.68 o 20 6 1 751.48 856.78 212.42 o 22 6 1 29.81 54.27 167.51 o 24 6 1 1250.49 1403.44 277.50 o 26 6 1 33.77 0.00 167.54 o -15 7 1 56.14 255.22 660.44 o -13 7 1 447.73 698.42 534.01 o -11 7 1 951.90 971.37 298.49 o -9 7 1 173.36 92.08 255.74 o -7 7 1 609.97 660.41 289.47 o -5 7 1 831.38 1191.73 229.12 o -3 7 1 701.27 817.99 285.38 o -1 7 1 41.15 136.07 152.27 o 1 7 1 514.42 529.96 182.89 o 5 7 1 231.50 332.89 374.50 o 7 7 1 1915.14 1371.03 467.33 o 9 7 1 255.43 72.55 380.90 o 11 7 1 103.43 289.14 390.50 o 13 7 1 1238.91 622.03 437.45 o -48 0 2 1779.98 2099.76 447.05 o -46 0 2 1534.73 1551.35 421.45 o -44 0 2 17491.06 16702.07 979.46 o -42 0 2 5869.24 5596.17 535.61 o -40 0 2 7699.45 7101.64 578.29 o -38 0 2 289.53 181.38 236.86 o -36 0 2 10923.15 10260.88 667.91 o -34 0 2 13988.72 13769.02 775.67 o -32 0 2 10860.02 11106.98 650.84 o -30 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