#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/29/2212905.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_2212905_Fobs loop_ _publ_author_name 'Wardell, James L.' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Thiophene-2-carbaldehyde 3-nitrophenylhydrazone ; _journal_coeditor_code HB2331 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1848 _journal_page_last o1850 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.762 _cell_angle_gamma 90.000 _cell_length_a 5.9309 _cell_length_b 5.6529 _cell_length_c 17.2697 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.7676 _[local]_cod_data_source_file hb2331Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' F001 - EXOR New: P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 64.96 _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' 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 1929.76 1342.79 3.05 o 1 0 0 1929.76 1117.07 2.29 o 2 0 0 45.87 34.12 0.71 o 2 0 0 45.87 34.24 0.66 o -3 0 0 19.69 18.47 0.62 o 3 0 0 19.69 15.77 0.68 o 3 0 0 19.69 17.51 0.78 o 4 0 0 13.63 11.08 0.96 o 4 0 0 13.63 11.59 1.15 o -4 0 0 13.63 7.70 0.96 o 5 0 0 83.93 77.23 1.92 o -5 0 0 83.93 86.47 1.76 o 5 0 0 83.93 71.01 1.67 o 6 0 0 42.02 37.41 5.98 o 6 0 0 42.02 39.68 1.89 o -6 0 0 42.02 38.70 1.68 o 7 0 0 2.41 2.04 5.66 o -7 0 0 2.41 3.29 1.90 o 1 -1 0 867.78 761.99 2.15 o -1 -1 0 867.78 802.95 2.42 o 1 1 0 863.20 727.82 2.45 o -1 1 0 863.20 741.42 2.07 o 1 -1 0 867.78 713.35 2.49 o -1 -1 0 867.78 757.62 2.33 o 1 1 0 863.20 791.69 2.46 o 2 -1 0 141.20 136.28 1.42 o 2 1 0 147.51 140.31 0.88 o -2 -1 0 141.20 138.62 1.04 o -2 1 0 147.51 149.55 1.38 o 2 1 0 147.51 140.02 1.47 o 2 -1 0 141.20 139.32 1.10 o -2 -1 0 141.20 165.46 1.37 o 2 -1 0 141.20 142.80 0.90 o -2 -1 0 141.20 140.22 1.06 o 3 1 0 174.29 143.48 1.83 o -3 -1 0 173.74 156.08 1.62 o 3 -1 0 173.74 134.35 1.72 o 3 -1 0 173.74 141.36 1.48 o 3 1 0 174.29 138.36 1.22 o -3 1 0 174.29 152.65 1.72 o -3 -1 0 173.74 143.38 1.04 o -4 -1 0 787.44 715.78 2.01 o -5 -1 0 501.35 503.81 3.83 o 5 -1 0 501.35 467.22 4.11 o -5 1 0 493.62 475.30 3.93 o 5 1 0 493.62 465.31 4.26 o 5 1 0 493.62 447.35 3.05 o 5 -1 0 501.35 465.36 3.69 o 6 1 0 270.06 271.27 3.71 o -6 1 0 270.06 256.62 3.35 o 6 -1 0 267.29 265.55 3.57 o 6 -1 0 267.29 255.31 3.22 o -6 -1 0 267.29 262.78 3.18 o -7 1 0 20.01 20.97 2.47 o 7 -1 0 19.90 23.57 4.71 o 0 -2 0 1948.86 1884.77 3.95 o 0 -2 0 1948.86 1959.32 5.15 o 1 2 0 2029.90 1391.44 3.90 o 1 -2 0 1613.55 1415.28 4.29 o 2 -2 0 244.61 265.15 2.46 o -2 -2 0 244.61 229.01 1.87 o 2 -2 0 244.61 214.18 2.05 o 2 -2 0 244.61 221.16 1.03 o 2 -2 0 244.61 225.60 1.73 o 2 2 0 248.22 222.45 2.02 o 3 -2 0 172.30 167.72 1.46 o -3 2 0 175.78 160.36 1.36 o 3 2 0 175.78 170.34 0.96 o 3 -2 0 172.30 151.26 2.02 o 3 -2 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2.55 o 4 -4 0 29.38 26.00 3.77 o -4 -4 0 29.38 26.00 1.58 o -4 4 0 29.71 27.14 2.28 o 5 -4 0 111.04 122.74 3.24 o -5 -4 0 111.04 102.76 2.01 o 5 4 0 111.72 110.21 2.95 o -5 4 0 111.72 108.03 2.71 o 6 4 0 173.11 187.26 3.95 o 6 -4 0 173.24 200.51 4.36 o -6 4 0 173.11 185.93 3.64 o 1 5 0 118.78 118.58 1.79 o 1 -5 0 120.48 111.18 2.46 o -1 -5 0 120.48 114.62 2.50 o 1 -5 0 120.48 122.81 2.17 o -2 -5 0 155.43 175.22 3.54 o 2 -5 0 155.43 156.94 5.33 o 2 5 0 154.24 167.39 3.67 o 2 -5 0 155.43 161.96 2.77 o -4 5 0 58.29 56.46 1.99 o -4 -5 0 60.19 72.26 2.48 o -5 5 0 32.95 34.02 2.04 o 5 -5 0 32.78 36.00 4.87 o -5 -5 0 32.78 31.47 1.87 o 0 -6 0 40.31 36.96 2.78 o 1 -6 0 140.99 124.73 3.03 o -1 -6 0 140.99 129.75 3.24 o 2 -6 0 163.24 160.84 5.40 o -4 6 0 5.93 5.83 5.11 o 1 -7 0 1.63 -1.20 3.47 o -2 -7 0 76.28 81.21 2.82 o 7 0 -1 6.11 12.06 3.92 o -7 0 1 6.11 9.65 1.59 o 6 0 -1 120.32 123.94 2.37 o -6 0 1 120.32 120.46 2.38 o 6 0 -1 120.32 118.50 2.58 o 5 0 -1 363.02 357.01 3.48 o 5 0 -1 363.02 341.84 3.17 o -5 0 1 363.02 359.53 3.30 o 4 0 -1 13.06 9.62 1.31 o 4 0 -1 13.06 10.09 1.10 o -4 0 1 13.06 11.49 1.38 o 3 0 -1 8.04 9.03 0.73 o 3 0 -1 8.04 10.84 0.70 o -3 0 1 8.04 9.75 0.59 o 2 0 -1 10.49 8.22 0.47 o -2 0 1 10.49 8.15 0.37 o 1 0 -1 1667.29 593.16 1.97 o -1 0 -1 198.73 140.33 0.83 o 1 0 1 198.73 142.53 0.85 o -2 0 -1 31.16 26.00 0.61 o 2 0 1 31.16 21.91 0.56 o 3 0 1 241.33 218.71 2.05 o -3 0 -1 241.33 230.55 1.98 o 3 0 1 241.33 215.93 1.85 o 4 0 1 8.99 4.53 1.06 o -4 0 -1 8.99 8.93 1.08 o 4 0 1 8.99 9.83 1.52 o 5 0 1 17.13 17.48 1.18 o -5 0 -1 17.13 22.54 1.40 o 5 0 1 17.13 12.13 1.32 o -6 0 -1 148.99 139.61 2.52 o 6 0 1 148.99 141.39 2.44 o 6 0 1 148.99 144.17 2.84 o 7 0 1 5.32 5.69 5.17 o -7 0 -1 5.32 0.32 2.29 o -7 1 1 18.63 15.34 2.49 o 7 -1 -1 18.91 30.39 5.40 o -6 -1 1 77.13 80.08 1.96 o -6 1 1 76.32 75.12 2.15 o 6 -1 -1 77.13 69.23 2.05 o 6 1 -1 76.32 66.64 2.41 o 6 -1 -1 77.13 79.32 2.09 o 5 1 -1 121.36 96.08 2.13 o 5 -1 -1 119.56 105.86 1.95 o 5 -1 -1 119.56 106.51 2.29 o -5 -1 1 119.56 117.25 2.00 o 5 1 -1 121.36 122.00 2.41 o -5 1 1 121.36 127.36 2.15 o 4 -1 -1 71.95 67.83 1.48 o 4 1 -1 68.95 68.35 1.15 o 3 -1 -1 217.02 198.06 1.70 o 3 -1 -1 217.02 194.84 2.08 o -3 -1 1 217.02 209.35 1.26 o 3 1 -1 217.21 203.15 2.11 o -3 -1 1 217.02 212.80 1.83 o 3 1 -1 217.21 189.40 1.45 o 2 -1 -1 574.76 477.88 1.92 o -2 -1 1 574.76 540.51 2.33 o 2 1 -1 580.79 480.00 2.60 o -2 1 1 580.79 432.87 1.60 o 2 1 -1 580.79 557.22 2.13 o 2 -1 -1 574.76 490.48 1.79 o 2 1 -1 580.79 456.44 1.63 o -2 -1 1 574.76 490.39 1.99 o -2 -1 1 574.76 504.36 1.96 o -2 1 1 580.79 499.74 1.73 o 1 -1 -1 615.93 532.16 1.88 o 1 1 -1 620.46 510.47 2.05 o -1 1 1 620.46 469.36 1.34 o -1 1 1 620.46 549.40 1.86 o -1 1 1 620.46 551.90 1.95 o -1 -1 1 615.93 527.11 1.97 o 0 -1 1 1359.55 1206.38 2.88 o 0 -1 -1 1363.99 1267.98 3.01 o 0 1 -1 1379.61 468.03 1.78 o -1 -1 -1 1662.51 1270.43 3.13 o -1 1 -1 1416.75 1167.70 2.83 o 1 -1 1 1415.98 1149.72 3.17 o 1 -1 1 1415.98 1248.20 3.06 o 1 1 1 1416.75 1309.67 3.26 o 2 1 1 28.75 29.89 0.80 o -2 -1 -1 28.68 33.95 0.68 o 2 -1 1 28.68 27.54 0.76 o 2 -1 1 28.68 31.57 0.45 o 2 1 1 28.75 30.19 0.58 o 2 1 1 28.75 29.68 0.45 o -2 -1 -1 28.68 30.07 0.56 o -2 -1 -1 28.68 27.31 0.45 o -2 -1 -1 28.68 31.63 0.57 o -3 1 -1 96.50 82.25 1.29 o -3 -1 -1 97.38 84.69 0.86 o 3 1 1 96.50 82.19 1.48 o 3 1 1 96.50 83.66 0.97 o -3 -1 -1 97.38 91.60 1.30 o -3 -1 -1 97.38 84.19 0.88 o 3 -1 1 97.38 79.91 1.32 o 3 -1 1 97.38 80.03 1.20 o -4 -1 -1 218.31 188.02 1.10 o 5 -1 1 439.92 404.31 3.57 o 5 1 1 443.91 419.95 4.02 o -5 -1 -1 439.92 432.43 3.59 o 5 -1 1 439.92 396.53 3.77 o 5 1 1 443.91 396.29 2.85 o -5 1 -1 443.91 424.02 3.70 o 6 1 1 2.78 -0.10 1.63 o -6 1 -1 2.78 1.05 1.11 o -6 -1 -1 2.76 6.54 1.31 o 6 -1 1 2.76 0.70 2.62 o 6 -1 1 2.76 1.55 3.22 o -7 -1 -1 26.58 18.06 2.60 o 7 -2 -1 26.75 31.28 3.73 o 6 2 -1 33.46 33.09 1.97 o -6 2 1 33.46 42.53 1.92 o 6 -2 -1 32.96 28.90 3.68 o -5 -2 1 457.69 438.29 2.32 o -5 2 1 459.77 455.43 4.14 o 5 2 -1 459.77 443.33 4.37 o 5 -2 -1 457.69 454.38 4.49 o -4 -2 1 71.87 69.09 1.10 o 4 -2 -1 71.87 63.39 1.15 o 4 2 -1 68.85 65.88 1.59 o 3 -2 -1 19.07 18.32 0.63 o 3 2 -1 19.02 17.43 1.01 o 3 -2 -1 19.07 19.39 0.63 o 3 -2 -1 19.07 20.48 1.07 o -3 -2 1 19.07 19.05 0.77 o -3 2 1 19.02 19.09 0.73 o 3 2 -1 19.02 17.11 0.32 o 2 -2 -1 169.23 193.83 1.67 o 2 -2 -1 169.23 175.70 1.56 o 2 -2 -1 169.23 166.28 0.77 o -2 -2 1 169.23 168.13 1.63 o 2 2 -1 168.84 163.47 1.70 o 2 -2 -1 169.23 164.40 1.86 o -2 2 1 168.84 177.16 1.57 o -1 2 1 324.31 335.77 2.23 o 1 -2 -1 326.80 333.00 2.19 o -1 -2 1 326.80 328.83 2.23 o 1 2 -1 324.31 323.16 1.94 o 0 -2 1 145.85 123.06 0.99 o 0 -2 1 145.85 129.24 1.39 o 0 2 1 141.02 126.16 1.43 o 0 2 1 141.02 115.69 0.82 o 0 2 -1 141.02 126.21 0.85 o 0 -2 -1 145.85 128.27 1.42 o -1 2 -1 228.23 275.82 0.89 o 1 -2 1 225.93 239.20 1.80 o 2 2 1 57.28 53.51 1.13 o 2 -2 1 62.24 59.97 0.96 o 2 -2 1 62.24 56.60 1.17 o -2 -2 -1 62.24 59.52 1.08 o 2 2 1 57.28 55.76 1.09 o 3 -2 1 111.72 115.80 1.24 o -3 2 -1 111.31 96.67 1.09 o 3 -2 1 111.72 106.43 1.19 o 3 -2 1 111.72 104.17 1.77 o 3 2 1 111.31 116.98 0.77 o -3 -2 -1 111.72 103.91 1.34 o 3 2 1 111.31 106.22 1.80 o -4 2 -1 151.09 151.01 2.14 o -5 -2 -1 245.56 224.21 1.72 o 5 2 1 248.47 236.65 3.40 o -5 2 -1 248.47 248.52 3.16 o 5 -2 1 245.56 232.86 3.29 o 6 -2 1 15.67 19.05 2.82 o 6 2 1 16.13 15.57 1.54 o -6 2 -1 16.13 21.81 2.42 o -7 2 -1 12.58 10.97 4.18 o 7 -3 -1 22.59 18.18 5.90 o -6 3 1 30.26 32.25 2.66 o 6 -3 -1 29.80 32.52 2.24 o 6 3 -1 30.26 29.26 2.95 o -5 3 1 44.42 43.95 1.84 o -5 -3 1 42.94 36.77 1.20 o 5 -3 -1 42.94 48.93 2.22 o 5 3 -1 44.42 43.93 2.08 o -4 -3 1 67.35 58.98 1.47 o 4 3 -1 65.21 62.38 2.36 o -4 3 1 65.21 64.11 1.95 o 4 -3 -1 67.35 69.84 2.84 o -3 -3 1 79.31 72.32 1.48 o -3 3 1 81.90 83.57 1.63 o 2 -3 -1 757.97 708.50 3.88 o 1 -3 -1 588.68 559.18 3.23 o -1 3 1 594.15 567.17 3.58 o 1 3 -1 594.15 591.33 2.91 o -1 -3 1 588.68 575.98 3.64 o -1 -3 1 588.68 559.08 2.55 o 1 -3 -1 588.68 577.86 3.61 o 0 -3 1 573.18 543.30 3.44 o 0 -3 -1 573.18 517.64 2.52 o 0 -3 -1 573.18 547.17 3.51 o 0 3 1 569.82 515.83 2.01 o 0 3 -1 569.82 543.30 2.04 o 0 -3 1 573.18 530.32 2.47 o 0 3 1 569.82 535.51 3.51 o -1 -3 -1 221.12 172.70 1.09 o 1 -3 1 221.12 211.27 2.25 o -1 -3 -1 221.12 222.44 2.39 o 1 3 1 221.38 224.05 2.46 o -1 -3 -1 221.12 85.23 38.34 o 1 3 1 221.38 204.10 1.80 o 1 -3 1 221.12 210.27 2.02 o 2 -3 1 45.87 48.21 1.23 o -3 -3 -1 76.21 73.66 1.53 o -4 -3 -1 57.23 51.31 1.47 o -4 3 -1 55.96 61.10 1.92 o 4 3 1 55.96 46.89 1.82 o 4 -3 1 57.23 52.86 2.73 o -5 3 -1 79.83 85.15 2.34 o -5 -3 -1 81.49 74.47 1.47 o 5 3 1 79.83 78.50 2.62 o 5 -3 1 81.49 80.81 2.51 o 6 3 1 45.87 54.35 2.63 o 6 -3 1 47.70 50.22 2.68 o -6 3 -1 45.87 47.48 1.91 o 6 -4 -1 228.42 263.84 4.43 o 6 4 -1 229.85 260.35 4.65 o -6 4 1 229.85 254.41 4.02 o -5 -4 1 85.60 85.33 1.92 o 5 4 -1 85.24 83.75 3.80 o -5 4 1 85.24 78.54 2.45 o 5 -4 -1 85.60 98.75 3.48 o 4 4 -1 39.74 40.97 1.59 o -3 4 1 35.89 31.40 1.35 o 2 -4 -1 164.12 145.68 2.40 o -2 -4 1 164.12 149.97 2.43 o 2 4 -1 163.26 149.08 2.15 o 2 -4 -1 164.12 152.32 2.41 o 1 -4 -1 74.40 71.15 1.58 o 1 -4 -1 74.40 68.26 1.82 o -1 -4 1 74.40 73.24 1.93 o 1 4 -1 72.61 72.21 1.30 o -1 -4 1 74.40 70.88 0.81 o 0 -4 -1 125.89 114.23 1.45 o 0 4 1 124.76 119.00 1.11 o 0 -4 -1 125.89 123.30 2.18 o 0 -4 1 125.89 114.58 1.43 o 0 -4 1 125.89 129.77 2.17 o 0 4 -1 124.76 120.22 1.11 o 1 -4 1 49.91 45.49 1.30 o 1 -4 1 49.91 45.20 1.83 o -1 -4 -1 49.91 48.92 1.78 o -1 -4 -1 49.91 41.70 1.17 o 1 4 1 49.31 51.37 1.48 o -2 4 -1 74.35 57.80 1.30 o -3 4 -1 65.32 51.56 1.42 o -4 -4 -1 23.13 22.68 1.85 o -4 4 -1 23.91 25.79 1.91 o 4 -4 1 23.13 38.50 4.67 o -5 4 -1 16.18 17.61 1.56 o 5 4 1 16.18 15.75 3.66 o -5 -4 -1 16.08 16.63 1.42 o 5 -4 1 16.08 25.52 2.46 o 6 4 1 108.40 116.41 3.20 o 6 -4 1 107.66 134.95 4.02 o -6 4 -1 108.40 124.05 3.32 o -5 -5 1 44.67 54.41 2.57 o -5 5 1 43.47 43.67 2.60 o 5 -5 -1 44.67 43.10 3.49 o 4 -5 -1 52.79 57.67 2.14 o -3 5 1 102.91 99.81 2.14 o 2 -5 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