#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:04:25 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181219 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/98/2229824.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_2229824_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Hemamalini, Madhukar' Nithinchandra 'Kalluraya, Balakrishna' _publ_section_title ; 4-[2-(2-Benzylidenehydrazinylidene)-3,6-dihydro-2H-1,3,4-thiadiazin-5-yl]-3-(4-methoxyphenyl)sydnone ; _journal_coeditor_code RZ2567 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o902 _journal_volume 67 _journal_year 2011 _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 99.338 _cell_angle_gamma 90.000 _cell_length_a 14.9236 _cell_length_b 5.9331 _cell_length_c 21.4254 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file rz2567Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.85 _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 0 218.78 220.42 7.98 o 4 0 0 10509.33 10127.11 130.00 o 6 0 0 367.49 329.28 15.89 o 8 0 0 777.56 775.06 24.99 o 10 0 0 4241.36 4061.99 63.39 o 12 0 0 53.58 64.28 13.26 o 14 0 0 111.48 127.57 17.97 o 16 0 0 8.54 25.43 14.38 o 18 0 0 4.45 -6.08 14.31 o 1 1 0 1457.79 1343.22 32.66 o 2 1 0 154.97 154.43 10.35 o 3 1 0 18920.93 19119.24 233.09 o 4 1 0 2731.36 2760.92 44.90 o 5 1 0 9916.51 9556.18 98.39 o 6 1 0 84.00 118.81 9.68 o 7 1 0 3311.68 3182.99 46.08 o 8 1 0 8.41 16.83 9.05 o 9 1 0 403.49 326.79 22.24 o 10 1 0 35.38 24.17 8.37 o 11 1 0 515.55 554.51 24.25 o 12 1 0 130.14 133.27 10.34 o 13 1 0 37.79 25.11 7.61 o 14 1 0 288.79 258.96 16.04 o 15 1 0 341.89 343.44 18.88 o 16 1 0 97.10 98.55 12.52 o 17 1 0 146.00 117.71 15.14 o 18 1 0 17.57 12.58 11.24 o 0 2 0 45.93 46.09 12.50 o 1 2 0 3537.97 3499.83 53.88 o 2 2 0 260.33 241.52 15.78 o 3 2 0 260.96 289.69 18.01 o 4 2 0 62.62 54.40 11.78 o 5 2 0 1429.22 1493.79 39.05 o 6 2 0 558.34 536.75 28.68 o 7 2 0 845.02 866.53 18.58 o 8 2 0 2334.93 2403.14 33.92 o 9 2 0 2030.67 2199.78 37.58 o 10 2 0 220.03 245.63 18.42 o 11 2 0 41.28 31.12 8.49 o 12 2 0 178.49 164.55 15.68 o 13 2 0 115.42 96.85 12.55 o 14 2 0 807.05 797.37 55.68 o 15 2 0 169.58 170.02 17.85 o 16 2 0 513.86 538.20 30.07 o 17 2 0 148.56 141.77 33.94 o 18 2 0 0.98 -1.57 13.49 o 1 3 0 62.32 66.31 10.85 o 2 3 0 10.81 12.56 9.42 o 3 3 0 8.44 -5.55 7.41 o 4 3 0 61.44 65.32 16.96 o 5 3 0 308.12 305.64 28.52 o 6 3 0 51.40 64.87 13.10 o 7 3 0 24.31 -3.05 14.43 o 8 3 0 1937.79 1925.79 111.88 o 9 3 0 121.14 102.65 26.99 o 10 3 0 46.43 46.92 22.11 o 11 3 0 1077.01 1103.47 76.05 o 12 3 0 388.77 359.09 46.38 o 13 3 0 50.59 56.35 26.70 o 14 3 0 0.59 2.09 24.72 o 15 3 0 211.73 254.04 44.91 o 16 3 0 15.20 -2.57 23.44 o 17 3 0 10.44 10.35 27.78 o 0 4 0 580.83 606.47 43.70 o 1 4 0 0.99 -1.32 8.87 o 2 4 0 132.96 147.08 20.40 o 3 4 0 1264.11 1399.88 39.76 o 4 4 0 70.60 68.75 13.11 o 5 4 0 43.19 48.17 12.38 o 6 4 0 325.93 237.99 51.07 o 7 4 0 901.95 847.86 66.10 o 8 4 0 464.21 416.81 49.99 o 9 4 0 3.85 -10.53 21.48 o 10 4 0 0.24 0.94 22.56 o 11 4 0 3.32 7.33 23.66 o 12 4 0 8.53 -12.02 23.52 o 13 4 0 256.94 183.03 41.32 o 14 4 0 0.03 20.46 28.59 o 15 4 0 248.96 227.23 48.92 o 16 4 0 0.11 -12.98 29.46 o 1 5 0 206.42 221.56 26.67 o 2 5 0 0.41 6.24 11.35 o 3 5 0 417.27 405.90 35.60 o 4 5 0 252.39 261.38 42.08 o 5 5 0 91.88 33.92 23.26 o 6 5 0 154.97 149.99 42.17 o 7 5 0 20.56 -5.82 19.99 o 8 5 0 166.04 141.43 35.00 o 9 5 0 189.99 185.69 38.59 o 10 5 0 46.78 46.99 29.71 o 11 5 0 203.39 230.52 57.28 o 12 5 0 438.68 485.71 64.68 o 13 5 0 107.35 50.80 36.19 o 14 5 0 6.27 -28.60 28.85 o 0 6 0 12.91 -3.67 33.57 o 1 6 0 0.18 11.59 18.65 o 2 6 0 205.47 217.06 31.01 o 3 6 0 2.17 21.26 18.94 o 4 6 0 226.79 168.79 66.80 o 5 6 0 155.32 142.61 36.06 o 6 6 0 710.22 754.28 71.63 o 7 6 0 2.43 14.28 27.28 o 8 6 0 3.00 27.48 29.36 o 9 6 0 389.87 372.69 57.42 o 10 6 0 0.17 32.21 33.33 o 11 6 0 84.79 122.11 41.78 o 1 7 0 41.18 74.48 33.70 o 2 7 0 109.61 134.84 55.44 o 3 7 0 156.84 175.26 60.41 o 4 7 0 99.25 86.73 52.54 o 5 7 0 99.09 60.29 43.28 o 6 7 0 10.22 75.35 38.56 o 7 7 0 172.91 211.58 49.24 o -19 0 1 64.62 77.01 20.38 o -17 0 1 340.88 419.40 33.16 o -15 0 1 2.43 -9.52 11.12 o -13 0 1 1640.94 1566.20 46.17 o -11 0 1 2058.10 2033.33 42.21 o -9 0 1 1124.18 955.82 29.50 o -7 0 1 3967.60 3875.61 64.68 o -5 0 1 40.97 49.23 7.40 o -3 0 1 4021.27 3603.85 50.95 o -1 0 1 0.37 -2.02 2.02 o 1 0 1 8791.98 8782.20 174.93 o 3 0 1 9220.37 8696.34 94.74 o 5 0 1 327.98 318.85 19.54 o 7 0 1 705.15 645.67 18.84 o 9 0 1 1.67 5.75 6.30 o 11 0 1 167.88 190.54 22.76 o 13 0 1 292.19 279.60 23.67 o 15 0 1 0.46 -1.06 12.09 o 17 0 1 187.94 155.56 22.33 o -19 1 1 35.07 18.32 15.10 o -18 1 1 290.91 341.69 21.71 o -17 1 1 114.85 105.90 14.22 o -16 1 1 755.30 780.97 26.83 o -15 1 1 156.55 146.31 13.46 o -14 1 1 307.57 312.06 18.35 o -13 1 1 883.54 840.83 27.97 o -12 1 1 104.13 86.39 19.51 o -11 1 1 76.64 54.01 14.28 o -10 1 1 120.97 87.60 22.68 o -9 1 1 555.35 549.90 18.32 o -8 1 1 577.62 563.28 17.43 o -7 1 1 130.69 133.13 9.04 o -6 1 1 348.32 314.96 11.39 o -5 1 1 1232.74 1219.49 21.58 o -4 1 1 13665.92 14115.22 132.77 o -3 1 1 33408.41 33013.85 338.86 o -2 1 1 8179.94 8217.89 138.77 o -1 1 1 593.72 564.64 31.30 o 0 1 1 1774.07 1633.23 31.03 o 1 1 1 58.35 73.28 11.31 o 2 1 1 758.99 776.93 23.17 o 3 1 1 11678.01 11868.05 127.14 o 4 1 1 177.29 202.58 14.12 o 5 1 1 2977.35 2964.07 32.34 o 6 1 1 1533.20 1691.58 26.93 o 7 1 1 6.69 8.29 5.00 o 8 1 1 1236.76 1281.66 25.76 o 9 1 1 207.11 226.60 13.35 o 10 1 1 212.48 219.76 13.93 o 11 1 1 327.84 291.84 19.34 o 12 1 1 19.67 20.31 6.72 o 13 1 1 648.25 639.71 20.13 o 14 1 1 301.75 285.69 18.81 o 15 1 1 387.83 407.12 31.71 o 16 1 1 232.92 269.66 24.77 o 17 1 1 372.17 406.73 22.93 o 18 1 1 1.73 -3.14 10.44 o -18 2 1 0.47 3.89 13.69 o -17 2 1 320.15 326.50 34.95 o -16 2 1 33.84 16.31 15.26 o -15 2 1 14.94 9.86 12.53 o -14 2 1 140.26 159.43 26.31 o -13 2 1 669.88 639.18 33.07 o -12 2 1 75.21 78.45 10.77 o -11 2 1 488.54 535.50 24.32 o -10 2 1 71.86 74.96 9.11 o -9 2 1 38.90 27.42 6.63 o -8 2 1 58.75 66.10 6.36 o -7 2 1 543.88 559.66 20.51 o -6 2 1 18.96 32.64 12.96 o -5 2 1 245.04 209.41 10.91 o -4 2 1 35.44 38.02 13.08 o -3 2 1 66.15 60.35 20.74 o -2 2 1 2410.98 2451.03 50.04 o -1 2 1 863.75 894.16 23.67 o 0 2 1 957.13 883.60 23.98 o 1 2 1 6.00 9.40 6.91 o 2 2 1 2.54 16.21 7.41 o 3 2 1 466.05 435.05 37.75 o 4 2 1 1475.22 1464.64 35.11 o 5 2 1 1.07 3.44 9.48 o 6 2 1 4013.49 4219.58 91.52 o 7 2 1 620.84 682.23 14.63 o 8 2 1 3472.93 3337.86 47.42 o 9 2 1 8.52 20.45 6.99 o 10 2 1 611.99 575.82 26.25 o 11 2 1 550.12 507.50 20.76 o 12 2 1 583.99 565.14 22.56 o 13 2 1 332.98 329.49 21.92 o 14 2 1 31.58 38.11 10.74 o 15 2 1 75.54 81.01 14.49 o 16 2 1 39.82 55.35 14.92 o 17 2 1 37.53 50.83 15.26 o 18 2 1 58.26 47.07 21.51 o -17 3 1 61.77 79.81 29.63 o -16 3 1 0.77 -5.15 27.27 o -15 3 1 15.89 26.81 27.34 o -14 3 1 154.74 211.06 42.00 o -13 3 1 377.31 355.12 48.10 o -12 3 1 836.80 749.28 65.85 o -11 3 1 378.17 368.80 45.96 o -10 3 1 1209.96 1224.80 51.79 o -9 3 1 278.81 320.33 27.93 o -8 3 1 109.45 106.17 16.81 o -7 3 1 761.71 781.81 35.46 o -6 3 1 7.55 26.98 10.92 o -5 3 1 252.10 334.23 34.68 o -4 3 1 50.09 27.82 12.70 o -3 3 1 3553.95 3617.64 74.68 o -2 3 1 25.27 25.41 10.72 o -1 3 1 7223.26 7308.47 146.16 o 0 3 1 3.43 0.14 7.81 o 1 3 1 809.91 765.47 25.96 o 2 3 1 20.85 25.00 10.71 o 3 3 1 2206.24 2210.47 44.60 o 4 3 1 11.83 15.13 8.03 o 5 3 1 81.32 107.48 11.27 o 6 3 1 473.23 535.98 26.00 o 7 3 1 587.93 590.91 28.87 o 8 3 1 378.36 450.14 64.29 o 9 3 1 414.86 454.18 47.22 o 10 3 1 388.64 389.41 46.29 o 11 3 1 221.56 225.62 48.94 o 12 3 1 2019.03 1953.28 91.01 o 13 3 1 164.17 146.31 34.42 o 14 3 1 161.52 132.54 34.46 o 15 3 1 641.88 657.90 48.00 o 16 3 1 0.43 39.95 25.18 o 17 3 1 301.14 360.42 48.66 o -16 4 1 29.02 32.95 32.36 o -15 4 1 5.03 -31.32 42.75 o -14 4 1 82.10 35.31 31.09 o -13 4 1 41.52 33.30 28.44 o -12 4 1 4.95 11.50 24.64 o -11 4 1 217.34 127.04 70.65 o -10 4 1 102.54 100.23 51.97 o -9 4 1 301.83 283.25 43.12 o -8 4 1 2014.09 1846.20 84.94 o -7 4 1 777.60 873.51 67.15 o -6 4 1 824.52 908.80 49.70 o -5 4 1 196.61 214.08 26.65 o -4 4 1 1489.41 1500.17 41.46 o -3 4 1 472.11 521.33 30.41 o -2 4 1 1.52 12.06 15.40 o -1 4 1 254.41 299.45 22.47 o 0 4 1 596.81 613.35 30.97 o 1 4 1 11.59 12.24 13.03 o 2 4 1 128.11 133.81 21.92 o 3 4 1 89.08 81.17 13.46 o 4 4 1 1693.79 1644.80 41.96 o 5 4 1 372.92 346.50 64.49 o 6 4 1 604.99 497.89 101.86 o 7 4 1 214.44 233.15 37.64 o 8 4 1 19.78 25.40 21.44 o 9 4 1 239.65 193.91 37.97 o 10 4 1 582.73 546.56 58.31 o 11 4 1 87.61 55.92 52.01 o 12 4 1 74.96 91.28 34.15 o 13 4 1 83.10 92.35 33.55 o 14 4 1 724.77 893.66 80.10 o 15 4 1 163.65 221.48 46.67 o 16 4 1 9.42 8.84 31.73 o -14 5 1 0.36 9.15 30.43 o -13 5 1 1.09 -22.49 29.15 o -12 5 1 8.82 -1.37 28.10 o -11 5 1 0.42 -24.76 24.76 o -10 5 1 77.05 85.86 34.42 o -9 5 1 263.37 301.44 49.30 o -8 5 1 67.67 79.19 33.16 o -7 5 1 630.56 710.60 91.24 o -6 5 1 67.77 33.39 21.68 o -5 5 1 1402.55 1369.15 72.98 o -4 5 1 230.87 204.28 35.90 o -3 5 1 301.55 334.56 26.60 o -2 5 1 20.63 21.22 14.20 o -1 5 1 360.52 380.26 27.79 o 0 5 1 19.24 11.16 12.07 o 1 5 1 891.33 864.54 38.94 o 2 5 1 3.42 -8.91 13.32 o 3 5 1 400.00 340.74 32.81 o 4 5 1 404.62 430.35 38.79 o 5 5 1 1363.08 1257.79 82.46 o 6 5 1 190.44 194.27 36.63 o 7 5 1 106.91 55.64 28.66 o 8 5 1 0.01 -2.70 20.31 o 9 5 1 227.46 305.17 66.81 o 10 5 1 6.29 8.12 26.14 o 11 5 1 151.24 185.15 43.01 o 12 5 1 26.76 -5.37 27.87 o 13 5 1 5.63 -2.09 28.59 o 14 5 1 44.83 85.01 45.50 o -12 6 1 16.63 24.48 34.48 o -11 6 1 4.31 -11.74 29.85 o -10 6 1 32.89 -7.66 29.33 o -9 6 1 566.07 537.32 66.45 o -8 6 1 91.33 110.86 41.68 o -7 6 1 66.17 57.62 31.79 o -6 6 1 23.18 24.65 26.58 o -5 6 1 11.56 3.26 26.96 o -4 6 1 59.85 69.13 29.40 o -3 6 1 0.44 -20.77 20.77 o -2 6 1 1016.69 1058.73 56.39 o -1 6 1 317.97 412.00 49.07 o 0 6 1 167.70 230.40 30.84 o 1 6 1 19.78 6.29 18.06 o 2 6 1 651.70 817.68 85.34 o 3 6 1 126.39 159.48 28.49 o 4 6 1 95.28 97.69 32.55 o 5 6 1 165.50 232.31 43.04 o 6 6 1 849.85 947.98 80.42 o 7 6 1 39.55 16.41 27.33 o 8 6 1 8.00 1.66 26.12 o 9 6 1 70.00 60.08 35.31 o 10 6 1 18.75 12.28 30.59 o 11 6 1 14.10 -8.19 31.55 o -7 7 1 104.60 126.65 42.15 o -6 7 1 69.72 51.80 33.95 o -5 7 1 53.50 41.02 48.49 o -4 7 1 30.69 53.95 48.66 o -3 7 1 101.40 118.68 54.09 o -2 7 1 482.21 666.36 99.77 o -1 7 1 2.24 -11.12 39.34 o 0 7 1 24.56 57.34 49.69 o 1 7 1 122.10 180.83 40.79 o 2 7 1 20.67 32.70 43.18 o 3 7 1 362.88 361.77 75.52 o 4 7 1 43.45 35.47 30.70 o 5 7 1 343.00 466.27 82.98 o 6 7 1 5.23 14.52 32.28 o 7 7 1 1.71 19.47 32.90 o -18 0 2 102.68 117.48 22.21 o -16 0 2 28.25 -1.94 14.31 o -14 0 2 1923.70 1944.46 53.91 o -12 0 2 121.07 112.24 13.37 o -10 0 2 66.56 52.90 10.44 o -8 0 2 583.09 565.44 22.53 o -6 0 2 40.03 68.75 8.60 o -4 0 2 15340.66 14661.28 182.80 o -2 0 2 2706.30 2583.44 47.03 o 0 0 2 42.07 21.59 5.17 o 2 0 2 370.67 345.79 9.24 o 4 0 2 1566.89 1573.71 30.26 o 6 0 2 1535.23 1588.61 34.25 o 8 0 2 8.22 14.71 12.75 o 10 0 2 8.16 5.50 7.92 o 12 0 2 1685.03 1816.71 49.21 o 14 0 2 1488.98 1617.74 49.89 o 16 0 2 499.68 489.62 33.91 o 18 0 2 401.60 409.95 33.22 o -19 1 2 4.38 0.48 11.15 o -18 1 2 16.73 16.60 14.34 o -17 1 2 56.59 39.58 11.32 o -16 1 2 72.44 55.15 11.43 o -15 1 2 751.90 783.26 32.25 o -14 1 2 286.99 266.53 17.77 o -13 1 2 9.93 13.60 7.38 o -12 1 2 213.75 214.71 13.63 o -11 1 2 43.21 25.03 8.81 o -10 1 2 185.84 203.97 13.63 o -9 1 2 137.10 135.92 10.18 o -8 1 2 647.70 636.50 22.54 o -7 1 2 150.20 149.40 8.64 o -6 1 2 22.60 28.83 4.11 o -5 1 2 259.79 253.28 8.91 o -4 1 2 2250.01 2134.22 21.74 o -3 1 2 21092.13 20632.87 273.20 o -2 1 2 4617.29 4637.42 67.56 o -1 1 2 12752.93 12249.95 198.18 o 0 1 2 1661.48 1629.42 52.56 o 1 1 2 657.02 636.88 28.52 o 2 1 2 2531.86 2589.83 38.57 o 3 1 2 97.36 109.29 9.95 o 4 1 2 4508.63 4799.08 61.89 o 5 1 2 86.10 86.75 4.70 o 6 1 2 29.54 9.70 5.01 o 7 1 2 1544.35 1441.79 25.97 o 8 1 2 497.82 499.02 16.70 o 9 1 2 898.23 887.94 20.48 o 10 1 2 288.27 270.58 14.04 o 11 1 2 1060.70 1100.24 27.97 o 12 1 2 270.22 261.12 14.77 o 13 1 2 49.32 51.05 9.18 o 14 1 2 27.60 29.02 8.81 o 15 1 2 90.06 84.62 14.52 o 16 1 2 19.18 4.51 9.58 o 17 1 2 173.31 218.69 17.67 o 18 1 2 35.37 33.94 15.06 o -18 2 2 25.57 32.31 15.83 o -17 2 2 189.47 219.50 21.01 o -16 2 2 511.55 560.49 33.87 o -15 2 2 359.63 424.33 26.91 o -14 2 2 196.33 227.47 17.89 o -13 2 2 74.77 73.40 11.67 o -12 2 2 187.15 163.18 13.82 o -11 2 2 540.89 583.19 21.02 o -10 2 2 930.89 930.73 29.06 o -9 2 2 88.88 92.62 9.18 o -8 2 2 2.15 9.66 4.21 o -7 2 2 0.28 -0.28 9.13 o -6 2 2 12.77 9.22 4.02 o -5 2 2 3328.05 3382.52 52.40 o -4 2 2 4286.58 4412.47 79.91 o -3 2 2 102.62 68.65 53.88 o -2 2 2 2933.54 2973.25 70.18 o -1 2 2 7391.64 7114.61 92.91 o 0 2 2 592.53 601.75 20.00 o 1 2 2 1247.81 1341.51 32.44 o 3 2 2 439.45 437.20 25.03 o 4 2 2 1799.03 1759.57 34.11 o 5 2 2 85.27 102.91 19.51 o 6 2 2 9.26 14.69 5.22 o 7 2 2 1815.65 1854.90 26.48 o 8 2 2 26.56 21.29 9.28 o 9 2 2 530.45 502.76 22.88 o 10 2 2 0.16 0.52 6.01 o 11 2 2 457.87 490.46 22.99 o 12 2 2 1045.45 1015.78 29.11 o 13 2 2 24.23 24.21 9.83 o 14 2 2 568.83 565.15 29.07 o 15 2 2 355.42 385.66 25.99 o 16 2 2 106.20 103.96 17.50 o 17 2 2 43.59 16.22 14.58 o 18 2 2 110.56 100.65 19.34 o -17 3 2 242.72 390.47 91.67 o -16 3 2 228.73 294.65 50.26 o -15 3 2 59.19 34.97 28.40 o -14 3 2 261.59 252.76 75.65 o -13 3 2 453.09 485.41 65.40 o -12 3 2 1782.10 1698.86 83.00 o -11 3 2 82.33 43.40 46.66 o -10 3 2 1549.20 1482.73 52.61 o -9 3 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