#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211724.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_2211724_Fobs loop_ _publ_author_name 'Tabatabaee, Masoumeh' 'Ghassemzadeh, Mitra' 'Dehghan, Ali Reza' 'Khavasi, Hamid Reza' 'Heravi, Majid M.' _publ_section_title ; Ethoxycarbonylmethyl 3-(2-chlorobenzylidene)dithiocarbazate ; _journal_coeditor_code BI2096 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o42 _journal_page_last o43 _journal_volume 63 _journal_year 2007 _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 96.409 _cell_angle_gamma 90.000 _cell_length_a 10.5613 _cell_length_b 16.8560 _cell_length_c 8.1013 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7895 _[local]_cod_data_source_file bi2096Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' trans in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.38 _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 7915.62 7626.92 96.58 o 2 0 0 5890.44 5710.17 155.47 o 3 0 0 2378.57 2401.37 46.09 o 4 0 0 3196.50 3083.24 55.19 o 5 0 0 1573.23 1624.31 19.10 o 6 0 0 1839.99 1883.46 29.09 o 7 0 0 823.58 765.96 10.70 o 8 0 0 253.44 239.46 6.10 o 9 0 0 121.68 113.88 6.50 o 10 0 0 2500.84 2488.75 21.80 o 11 0 0 1866.87 1815.47 43.89 o 12 0 0 17.90 25.40 8.70 o 13 0 0 212.27 219.06 6.70 o 1 1 0 182.83 178.97 7.80 o 3 1 0 108.23 129.98 4.70 o 4 1 0 51.17 41.49 3.50 o 5 1 0 2710.66 2602.63 26.10 o 6 1 0 5386.60 5297.44 72.69 o 7 1 0 644.97 628.89 7.10 o 8 1 0 0.16 1.60 7.00 o 9 1 0 955.74 937.23 18.90 o 10 1 0 226.45 213.36 5.20 o 11 1 0 205.72 205.36 6.10 o 12 1 0 0.97 4.00 2.50 o 13 1 0 18.80 17.20 2.40 o 0 2 0 4345.34 4521.08 40.99 o 1 2 0 567.57 601.09 9.20 o 2 2 0 44.75 22.50 5.20 o 3 2 0 0.99 2.80 4.70 o 4 2 0 1447.35 1480.43 12.20 o 5 2 0 827.71 821.35 15.70 o 6 2 0 628.32 625.29 17.80 o 7 2 0 106.17 100.38 4.30 o 8 2 0 662.63 604.09 10.10 o 9 2 0 702.43 670.58 15.70 o 10 2 0 125.48 127.18 3.80 o 11 2 0 0.87 2.80 3.30 o 12 2 0 50.50 54.39 3.40 o 13 2 0 0.11 0.40 4.90 o 1 3 0 4470.48 4494.59 49.89 o 3 3 0 7095.05 7109.71 74.89 o 4 3 0 38.01 45.39 3.60 o 5 3 0 202.59 207.66 4.70 o 6 3 0 967.91 809.35 13.40 o 7 3 0 939.85 890.54 15.30 o 8 3 0 59.07 66.49 5.80 o 9 3 0 186.39 199.06 4.90 o 10 3 0 12.57 24.60 7.40 o 11 3 0 878.91 893.54 24.70 o 12 3 0 49.06 51.59 3.10 o 13 3 0 448.69 467.82 15.70 o 0 4 0 460.53 556.00 9.80 o 1 4 0 268.11 233.96 5.40 o 2 4 0 133.46 169.47 5.10 o 3 4 0 5086.79 5318.74 11.80 o 4 4 0 38.71 44.79 2.90 o 5 4 0 1779.16 1755.88 19.60 o 6 4 0 207.65 185.47 4.60 o 7 4 0 56.64 47.09 3.00 o 8 4 0 1381.16 1349.86 35.49 o 9 4 0 702.89 683.98 16.40 o 10 4 0 992.82 996.52 19.40 o 11 4 0 22.33 23.00 2.60 o 12 4 0 374.97 375.83 9.40 o 13 4 0 8.26 14.30 6.10 o 2 5 0 88.30 98.08 4.40 o 3 5 0 1452.96 1527.32 30.89 o 4 5 0 2674.41 2670.52 30.79 o 5 5 0 1818.97 1795.48 25.40 o 6 5 0 683.34 642.88 5.30 o 7 5 0 626.53 646.18 9.80 o 8 5 0 60.71 70.29 2.80 o 9 5 0 6.59 9.10 4.40 o 10 5 0 44.87 56.39 2.80 o 11 5 0 22.73 31.39 3.70 o 12 5 0 772.31 752.66 15.30 o 1 6 0 2196.32 2250.89 8.10 o 2 6 0 157.93 166.97 4.10 o 3 6 0 802.75 843.65 12.70 o 4 6 0 6.30 11.60 3.60 o 5 6 0 601.67 644.08 5.60 o 6 6 0 150.16 135.48 2.80 o 7 6 0 425.80 392.23 8.00 o 8 6 0 217.16 214.46 6.50 o 9 6 0 81.62 83.58 2.30 o 10 6 0 1129.69 1113.20 23.20 o 11 6 0 538.73 530.80 6.40 o 12 6 0 61.19 79.69 7.40 o 1 7 0 7362.24 8060.14 26.00 o 2 7 0 972.19 1022.51 14.70 o 3 7 0 1627.28 1659.80 18.10 o 4 7 0 512.08 578.90 11.50 o 5 7 0 1443.79 1514.43 36.59 o 6 7 0 1393.09 1333.06 11.10 o 7 7 0 366.42 366.73 3.50 o 8 7 0 11.83 12.60 4.30 o 9 7 0 1.46 9.60 3.30 o 10 7 0 191.16 186.37 6.20 o 11 7 0 3.83 8.80 2.10 o 12 7 0 4.89 3.90 2.60 o 0 8 0 994.00 958.73 7.80 o 1 8 0 4469.36 4810.33 29.39 o 2 8 0 146.73 167.47 3.60 o 3 8 0 1437.64 1598.71 14.60 o 4 8 0 245.04 264.45 4.40 o 5 8 0 382.07 360.23 4.60 o 6 8 0 1702.34 1652.90 26.60 o 7 8 0 2533.26 2423.96 45.49 o 8 8 0 257.95 248.85 7.40 o 9 8 0 30.79 29.69 2.20 o 10 8 0 940.35 914.23 18.50 o 11 8 0 40.75 31.49 3.00 o 12 8 0 136.83 145.97 5.50 o 1 9 0 6077.67 6436.73 54.69 o 2 9 0 57.58 68.79 3.30 o 3 9 0 0.57 4.70 2.60 o 4 9 0 2391.00 2375.67 20.90 o 5 9 0 780.24 721.57 9.90 o 6 9 0 134.70 148.97 5.70 o 7 9 0 307.95 309.84 6.50 o 8 9 0 29.39 42.79 5.30 o 9 9 0 23.89 30.99 2.40 o 10 9 0 237.49 217.16 3.40 o 11 9 0 11.39 16.00 4.70 o 12 9 0 205.71 202.56 6.30 o 0 10 0 18.51 29.89 4.30 o 1 10 0 835.09 916.83 4.90 o 2 10 0 239.00 254.05 3.50 o 3 10 0 445.88 435.52 4.20 o 4 10 0 423.02 418.72 10.70 o 5 10 0 208.05 209.86 3.80 o 6 10 0 1085.05 1045.71 11.80 o 7 10 0 370.46 365.53 2.90 o 8 10 0 133.23 131.68 2.50 o 9 10 0 212.78 214.96 3.00 o 10 10 0 67.73 76.59 4.20 o 11 10 0 45.56 39.99 2.70 o 1 11 0 399.79 427.02 5.10 o 2 11 0 10.75 18.60 2.90 o 3 11 0 355.21 339.14 3.40 o 4 11 0 1565.14 1555.12 17.40 o 5 11 0 134.32 136.18 3.50 o 6 11 0 57.74 61.69 2.80 o 7 11 0 51.59 62.19 7.70 o 8 11 0 30.12 31.69 2.40 o 9 11 0 540.31 540.60 15.10 o 10 11 0 54.78 50.49 5.60 o 11 11 0 13.62 13.90 2.00 o 0 12 0 1302.71 1378.25 14.00 o 1 12 0 412.28 369.83 4.00 o 2 12 0 6654.31 6509.32 60.59 o 3 12 0 453.18 455.52 7.90 o 4 12 0 1467.09 1441.44 9.80 o 5 12 0 0.06 3.20 3.20 o 6 12 0 50.79 60.19 3.80 o 7 12 0 128.53 120.28 2.60 o 8 12 0 182.08 175.27 5.00 o 9 12 0 18.55 26.40 3.50 o 10 12 0 35.07 30.79 4.70 o 1 13 0 161.66 174.97 3.20 o 2 13 0 266.69 276.45 3.50 o 3 13 0 3.88 8.50 2.80 o 4 13 0 1368.98 1309.26 17.50 o 5 13 0 540.26 515.11 4.30 o 6 13 0 648.07 631.19 5.80 o 7 13 0 315.80 326.74 6.20 o 8 13 0 291.29 293.55 3.30 o 9 13 0 749.56 755.96 11.70 o 10 13 0 12.77 11.80 2.50 o 0 14 0 1772.34 1777.08 11.60 o 1 14 0 216.90 241.46 3.30 o 2 14 0 829.80 785.16 6.50 o 3 14 0 467.52 419.02 3.10 o 4 14 0 1138.41 1143.99 14.30 o 5 14 0 60.14 52.79 4.70 o 6 14 0 312.47 304.84 3.40 o 7 14 0 243.93 260.35 10.20 o 8 14 0 0.97 5.50 2.40 o 9 14 0 1.12 -4.20 4.20 o 1 15 0 424.55 424.22 4.40 o 2 15 0 29.28 17.70 2.80 o 3 15 0 265.76 236.86 4.00 o 4 15 0 390.50 395.43 8.10 o 5 15 0 634.12 639.88 9.20 o 6 15 0 133.13 139.67 2.90 o 7 15 0 79.10 87.38 2.50 o 8 15 0 68.82 81.09 5.90 o 9 15 0 0.20 2.40 4.40 o 0 16 0 359.25 400.73 5.10 o 1 16 0 25.67 29.29 2.80 o 2 16 0 39.06 41.39 2.70 o 3 16 0 199.34 207.06 3.10 o 4 16 0 302.68 307.04 7.60 o 5 16 0 655.86 677.28 12.10 o 6 16 0 45.31 43.19 2.50 o 7 16 0 78.44 79.59 2.80 o 8 16 0 396.71 423.82 9.70 o 1 17 0 443.47 448.82 5.20 o 2 17 0 78.61 85.98 3.80 o 3 17 0 457.60 452.12 5.70 o 4 17 0 61.09 63.29 3.10 o 5 17 0 6.17 13.00 3.10 o 6 17 0 197.16 203.76 3.80 o 7 17 0 41.75 33.39 2.80 o 0 18 0 0.30 2.70 3.70 o 1 18 0 41.03 37.49 2.80 o 2 18 0 14.76 21.50 2.80 o 3 18 0 32.87 43.39 3.00 o 4 18 0 18.78 20.90 2.80 o 5 18 0 187.89 172.17 7.20 o 6 18 0 5.44 7.40 2.60 o 7 18 0 52.15 56.29 2.80 o 1 19 0 7.54 11.00 2.80 o 2 19 0 262.00 257.05 3.40 o 3 19 0 265.36 289.75 3.70 o 4 19 0 28.70 25.30 5.00 o 5 19 0 37.01 37.59 2.80 o 0 20 0 714.25 709.77 6.60 o 1 20 0 147.29 144.27 4.00 o 2 20 0 3.08 2.40 2.90 o 3 20 0 231.90 228.46 5.40 o 4 20 0 19.51 15.20 3.30 o 1 21 0 299.62 298.95 5.70 o 2 21 0 239.99 228.76 6.00 o -13 1 1 94.00 102.08 5.70 o -12 1 1 0.67 12.60 4.70 o -11 1 1 22.74 24.00 4.80 o -10 1 1 341.22 355.04 3.90 o -9 1 1 297.42 286.35 4.70 o -8 1 1 68.61 63.29 3.50 o -7 1 1 582.43 614.89 15.40 o -6 1 1 275.35 212.06 5.40 o -5 1 1 804.38 712.27 8.50 o -4 1 1 10.07 14.00 3.00 o -3 1 1 9526.05 9465.89 27.99 o -2 1 1 618.87 619.89 7.20 o -1 1 1 1931.23 1931.15 36.79 o 0 1 1 673.24 704.27 8.60 o 1 1 1 56.30 61.39 5.00 o 2 1 1 1129.93 1120.90 18.00 o 3 1 1 1341.23 1348.96 21.70 o 4 1 1 121.19 104.48 3.30 o 5 1 1 662.31 628.89 11.90 o 6 1 1 690.98 664.68 11.40 o 7 1 1 55.51 66.59 3.60 o 8 1 1 127.02 124.98 3.00 o 9 1 1 5.39 4.30 4.20 o 10 1 1 899.46 903.04 24.90 o 11 1 1 307.09 335.34 7.30 o 12 1 1 0.00 8.10 4.70 o 13 1 1 2.71 1.90 3.50 o -13 2 1 8.89 19.70 2.30 o -12 2 1 4.79 1.00 3.90 o -11 2 1 939.37 961.33 16.50 o -10 2 1 16.14 21.00 5.70 o -9 2 1 112.92 126.88 3.80 o -8 2 1 632.31 593.39 14.80 o -7 2 1 298.12 304.94 6.00 o -6 2 1 239.77 264.65 3.00 o -5 2 1 547.40 532.10 6.50 o -4 2 1 6.26 21.00 4.90 o -3 2 1 3434.33 3364.09 26.70 o -2 2 1 3105.20 3135.43 21.80 o -1 2 1 5763.61 5905.53 132.98 o 0 2 1 1596.24 1608.71 12.90 o 1 2 1 1128.63 1076.31 10.70 o 2 2 1 4043.01 4240.33 71.29 o 3 2 1 3157.02 2957.66 60.39 o 4 2 1 197.82 260.95 4.90 o 5 2 1 6975.81 6894.05 69.79 o 6 2 1 17.58 16.70 2.70 o 7 2 1 80.58 63.39 3.30 o 8 2 1 2614.58 2606.63 56.19 o 9 2 1 171.09 167.87 7.90 o 10 2 1 2.08 -2.40 2.40 o 11 2 1 18.11 23.20 2.10 o 12 2 1 25.81 29.19 2.70 o -13 3 1 36.94 44.29 5.60 o -12 3 1 36.98 42.79 4.40 o -11 3 1 9.77 11.20 2.20 o -10 3 1 0.71 0.60 3.20 o -9 3 1 482.24 461.72 8.30 o -8 3 1 446.75 407.53 5.20 o -7 3 1 1963.33 1858.36 14.90 o -6 3 1 22.50 17.70 2.50 o -5 3 1 1789.34 1755.68 16.80 o -4 3 1 3690.10 3780.32 27.30 o -3 3 1 1272.60 1331.56 6.30 o -2 3 1 1263.83 1196.48 15.40 o -1 3 1 7182.93 7460.75 21.00 o 0 3 1 7.65 12.20 6.50 o 1 3 1 210.16 197.66 5.20 o 2 3 1 259.09 274.25 5.80 o 3 3 1 147.97 174.37 3.90 o 4 3 1 972.24 974.72 17.00 o 5 3 1 1571.85 1741.28 5.90 o 6 3 1 67.00 64.29 4.40 o 7 3 1 2833.06 2758.00 36.99 o 8 3 1 38.09 45.89 3.20 o 9 3 1 2613.34 2552.74 45.19 o 10 3 1 8.57 16.70 5.60 o 11 3 1 27.10 38.19 5.10 o 12 3 1 26.09 35.59 5.40 o -13 4 1 10.38 15.00 2.40 o -12 4 1 10.70 14.40 2.20 o -11 4 1 495.38 495.11 11.10 o -10 4 1 47.34 54.49 5.70 o -9 4 1 1123.84 1085.80 17.60 o -8 4 1 320.75 295.15 5.30 o -7 4 1 383.89 426.82 5.30 o -6 4 1 4.67 10.40 2.40 o -5 4 1 1292.11 1331.06 14.60 o -4 4 1 582.26 584.99 11.00 o -3 4 1 1063.22 983.42 6.90 o -2 4 1 10076.66 10687.07 30.59 o -1 4 1 1098.99 1105.10 15.20 o 0 4 1 4040.81 4118.35 15.20 o 1 4 1 1278.37 1284.87 21.20 o 2 4 1 2800.31 2815.09 42.29 o 3 4 1 290.95 321.14 5.30 o 4 4 1 14.16 37.79 2.80 o 5 4 1 5.97 5.00 2.70 o 6 4 1 714.86 700.97 7.20 o 7 4 1 635.32 602.99 17.60 o 8 4 1 3295.28 3173.13 105.18 o 9 4 1 1294.41 1282.27 38.09 o 10 4 1 6.21 15.90 4.20 o 11 4 1 8.77 12.10 2.10 o 12 4 1 92.01 85.08 4.60 o -12 5 1 113.09 115.98 6.00 o -11 5 1 4.01 6.00 3.20 o -10 5 1 509.63 536.80 12.50 o -9 5 1 1.56 6.80 1.90 o -8 5 1 513.51 506.01 7.90 o -7 5 1 40.18 49.09 2.50 o -6 5 1 408.96 407.73 8.30 o -5 5 1 36.09 65.49 2.70 o -4 5 1 528.54 525.90 8.60 o -3 5 1 1148.54 1113.70 9.70 o -2 5 1 4523.63 4837.12 51.99 o 0 5 1 315.22 324.74 5.00 o 1 5 1 319.85 305.94 4.90 o 2 5 1 1767.26 1793.48 21.70 o 3 5 1 7213.01 7475.75 34.19 o 4 5 1 34.61 26.90 2.90 o 5 5 1 1059.44 1128.50 10.50 o 6 5 1 777.51 761.66 4.90 o 7 5 1 157.50 147.17 4.60 o 8 5 1 116.45 125.68 2.90 o 9 5 1 1194.09 1217.68 4.60 o 10 5 1 540.95 508.21 13.50 o 11 5 1 83.16 87.18 6.90 o 12 5 1 73.55 76.49 3.80 o -12 6 1 83.47 83.48 5.30 o -11 6 1 120.66 114.98 3.10 o -10 6 1 541.17 558.90 17.00 o -9 6 1 146.97 140.17 3.50 o -8 6 1 133.61 149.27 3.30 o -7 6 1 1893.19 1795.47 30.99 o -6 6 1 1295.13 1191.08 7.50 o -5 6 1 1102.35 1000.52 17.10 o -4 6 1 142.67 191.17 4.30 o -3 6 1 1173.57 1203.38 9.40 o -2 6 1 4141.50 4286.52 40.99 o -1 6 1 7162.93 7242.19 23.30 o 0 6 1 841.52 899.94 6.40 o 1 6 1 64.82 71.59 3.60 o 2 6 1 530.50 537.40 9.50 o 3 6 1 902.54 1046.71 10.00 o 4 6 1 407.27 395.93 4.70 o 5 6 1 254.86 271.55 5.60 o 6 6 1 305.62 272.75 8.50 o 7 6 1 1.47 4.00 3.40 o 8 6 1 330.83 327.14 4.80 o 9 6 1 511.08 499.81 13.90 o 10 6 1 588.88 577.60 24.20 o 11 6 1 257.56 256.55 4.60 o 12 6 1 335.33 361.73 9.30 o -12 7 1 661.31 694.37 8.60 o -11 7 1 215.34 222.46 9.80 o -10 7 1 100.89 98.88 3.60 o -9 7 1 5.25 10.40 4.30 o -8 7 1 44.40 40.99 4.80 o -7 7 1 24.58 30.49 3.70 o -6 7 1 1132.74 1078.80 18.60 o -5 7 1 1796.49 1753.88 17.80 o -4 7 1 2010.38 2031.53 25.00 o -3 7 1 484.55 495.31 13.20 o -2 7 1 964.61 1017.12 6.10 o -1 7 1 1727.29 1708.29 14.10 o 0 7 1 127.78 177.77 4.10 o 1 7 1 2537.65 2563.84 17.80 o 2 7 1 189.07 156.97 3.80 o 3 7 1 330.43 327.04 3.80 o 4 7 1 3729.63 3488.07 57.19 o 5 7 1 3266.92 3279.21 37.49 o 6 7 1 1.27 -1.10 2.80 o 7 7 1 453.20 463.82 3.20 o 8 7 1 765.54 731.77 11.70 o 9 7 1 0.10 8.60 4.10 o 10 7 1 7.34 10.00 2.70 o 11 7 1 247.64 250.75 5.40 o 12 7 1 227.61 224.16 7.40 o -12 8 1 10.75 17.90 3.20 o -11 8 1 214.32 218.96 2.90 o -10 8 1 239.55 237.46 3.40 o -9 8 1 149.29 146.17 5.40 o -8 8 1 52.76 64.69 4.10 o -7 8 1 1436.43 1412.04 22.40 o -6 8 1 368.10 338.84 3.20 o -5 8 1 337.35 336.14 7.30 o -4 8 1 1763.38 1751.68 22.60 o -3 8 1 4.55 4.10 2.80 o -2 8 1 46.60 65.89 2.80 o -1 8 1 801.22 747.36 5.00 o 0 8 1 1277.57 1257.47 6.10 o 1 8 1 81.56 82.29 3.40 o 2 8 1 68.86 52.09 3.30 o 3 8 1 352.92 364.33 7.20 o 4 8 1 1336.60 1326.56 16.50 o 5 8 1 295.64 283.95 9.60 o 6 8 1 319.23 316.64 8.40 o 7 8 1 103.89 101.78 2.60 o 8 8 1 48.86 54.49 3.50 o 9 8 1 228.98 233.86 7.80 o 10 8 1 759.98 770.16 20.30 o 11 8 1 24.50 35.19 4.40 o 12 8 1 154.36 169.07 5.30 o -12 9 1 9.96 14.60 2.20 o -11 9 1 20.97 27.99 2.80 o -10 9 1 91.13 89.18 5.80 o -9 9 1 289.99 273.25 3.70 o -8 9 1 19.72 22.10 2.30 o -7 9 1 591.40 583.09 5.30 o -6 9 1 925.74 966.13 11.00 o -5 9 1 473.15 495.81 6.50 o -4 9 1 2474.56 2523.14 15.70 o -3 9 1 4853.52 4993.00 49.29 o -2 9 1 112.80 83.68 3.00 o -1 9 1 414.01 448.82 6.60 o 0 9 1 64.34 38.89 2.90 o 1 9 1 301.87 299.75 4.30 o 2 9 1 81.00 74.79 3.00 o 3 9 1 438.15 417.72 8.60 o 4 9 1 1211.70 1197.18 15.10 o 5 9 1 552.92 548.60 13.50 o 6 9 1 114.37 104.78 3.50 o 7 9 1 3272.63 3115.54 32.99 o 8 9 1 58.91 60.09 2.20 o 9 9 1 1016.36 1031.61 22.20 o 10 9 1 60.03 55.39 2.90 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