#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/85/2018532.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_2018532_Fobs loop_ _publ_author_name 'Ojala, William H.' 'Arola, Trina M.' 'Brigino, Ann M.' 'Leavell, Jeremy D.' 'Ojala, Charles R.' _publ_section_title ; Competing intermolecular interactions in some `bridge-flipped' isomeric phenylhydrazones ; _journal_coeditor_code FG3255 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o270 _journal_page_last o278 _journal_volume 68 _journal_year 2012 _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 104.779 _cell_angle_gamma 90.000 _cell_length_a 10.7246 _cell_length_b 7.1767 _cell_length_c 16.3492 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8397 _[local]_cod_data_source_file fg3255Iasup2.hkl _[local]_cod_data_source_block Ia #BEGIN Tags that were not found in dictionaries: _shelx_title ' 05175m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.95 _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 6651.09 6385.72 65.57 o 4 0 0 1674.13 1808.85 19.07 o 6 0 0 2769.78 3120.77 32.66 o 8 0 0 65.38 75.00 2.03 o 10 0 0 0.46 3.07 1.58 o 12 0 0 8.21 8.35 3.20 o 1 1 0 61.03 68.08 0.89 o 2 1 0 54.35 54.25 0.69 o 3 1 0 1130.16 1231.50 11.75 o 4 1 0 241.95 241.39 2.33 o 5 1 0 503.62 485.18 4.24 o 6 1 0 933.97 954.64 7.75 o 7 1 0 8.94 11.98 0.69 o 8 1 0 10.01 8.96 0.75 o 9 1 0 94.03 102.15 2.11 o 10 1 0 16.60 20.01 1.19 o 11 1 0 100.19 103.42 2.91 o 12 1 0 10.07 16.75 2.50 o 0 2 0 57573.73 51440.91 3606.96 o 1 2 0 1427.17 1518.41 11.29 o 2 2 0 884.67 935.71 7.18 o 3 2 0 1.31 1.81 0.26 o 4 2 0 175.23 179.66 1.90 o 5 2 0 81.91 82.20 1.22 o 6 2 0 583.49 664.40 5.73 o 7 2 0 380.72 392.17 3.87 o 8 2 0 0.73 3.04 0.83 o 9 2 0 6.09 5.69 1.09 o 10 2 0 3.15 3.13 1.26 o 11 2 0 3.77 6.35 1.39 o 12 2 0 3.30 6.68 3.12 o 1 3 0 120.00 120.44 1.42 o 2 3 0 12.45 7.32 0.47 o 3 3 0 0.20 0.35 0.31 o 4 3 0 334.70 314.24 3.02 o 5 3 0 56.57 54.82 1.03 o 6 3 0 2575.31 2550.93 19.22 o 7 3 0 243.74 238.53 3.28 o 8 3 0 46.58 46.94 1.64 o 9 3 0 3.15 1.47 1.10 o 10 3 0 36.22 41.84 2.04 o 11 3 0 12.68 17.47 2.06 o 0 4 0 110.61 80.42 1.82 o 1 4 0 167.16 178.32 2.04 o 2 4 0 356.83 347.43 3.32 o 3 4 0 0.95 2.81 0.47 o 4 4 0 80.10 78.43 1.28 o 5 4 0 6.50 8.11 0.62 o 6 4 0 234.53 233.53 4.27 o 7 4 0 750.30 735.05 9.86 o 8 4 0 73.00 74.86 2.49 o 9 4 0 16.52 16.53 1.84 o 10 4 0 19.05 22.77 1.77 o 1 5 0 90.72 99.70 1.56 o 2 5 0 9.94 9.93 0.66 o 3 5 0 233.66 227.66 2.62 o 4 5 0 19.62 20.39 1.06 o 5 5 0 293.42 296.73 5.05 o 6 5 0 886.33 879.88 11.43 o 7 5 0 466.69 471.11 7.32 o 8 5 0 35.46 33.08 2.10 o 9 5 0 21.61 22.35 1.87 o 10 5 0 0.84 5.84 1.88 o 0 6 0 1860.28 1890.56 26.64 o 1 6 0 127.47 129.90 1.98 o 2 6 0 294.27 302.87 4.02 o 3 6 0 28.49 25.12 1.31 o 4 6 0 41.39 47.20 1.89 o 5 6 0 40.11 44.18 1.90 o 6 6 0 277.41 289.61 5.36 o 7 6 0 494.62 486.34 7.78 o 8 6 0 50.80 45.77 2.33 o 1 7 0 54.15 49.40 2.12 o 2 7 0 4.33 4.42 0.94 o 3 7 0 85.23 82.87 3.08 o 4 7 0 1.58 3.53 1.36 o 5 7 0 57.29 59.24 2.40 o 6 7 0 80.46 78.00 3.10 o 7 7 0 82.19 80.92 2.89 o 0 8 0 301.57 300.23 7.91 o 1 8 0 152.55 152.23 4.54 o 2 8 0 2.40 2.17 2.10 o 3 8 0 26.54 26.22 2.38 o 4 8 0 0.01 1.17 1.61 o -11 0 1 19.52 19.59 3.76 o -9 0 1 134.66 133.01 3.81 o -7 0 1 301.35 350.73 7.07 o -5 0 1 352.05 320.20 4.25 o -3 0 1 7075.23 6677.23 73.84 o -1 0 1 65.09 34.58 0.57 o 1 0 1 562.70 588.12 6.48 o 3 0 1 151.69 141.54 2.04 o 5 0 1 1973.00 1997.90 21.20 o 7 0 1 127.28 136.67 2.75 o 9 0 1 50.67 49.06 2.85 o 11 0 1 7.97 9.79 2.01 o -12 1 1 6.82 8.98 2.16 o -11 1 1 0.06 0.08 1.39 o -10 1 1 1.30 2.04 0.97 o -9 1 1 29.66 26.28 1.10 o -8 1 1 37.97 41.39 1.08 o -7 1 1 354.41 346.20 3.49 o -6 1 1 1569.05 1582.15 12.19 o -5 1 1 143.12 136.43 1.66 o -4 1 1 603.20 579.22 5.05 o -3 1 1 68.30 73.87 0.98 o -2 1 1 836.32 847.61 6.48 o -1 1 1 1180.92 1168.84 8.85 o 0 1 1 39.81 65.53 0.69 o 1 1 1 30.58 24.49 0.38 o 2 1 1 9546.82 9106.13 72.66 o 3 1 1 304.30 312.49 2.73 o 4 1 1 17.99 16.66 0.70 o 5 1 1 47.07 47.04 0.89 o 6 1 1 30.52 31.47 0.83 o 7 1 1 138.44 140.08 2.10 o 8 1 1 1915.64 1914.59 16.09 o 9 1 1 14.46 13.62 0.99 o 10 1 1 9.03 8.69 1.16 o 11 1 1 3.68 4.52 1.49 o 12 1 1 19.68 18.14 2.59 o -12 2 1 22.65 24.05 3.84 o -11 2 1 0.35 0.56 1.33 o -10 2 1 19.14 19.57 1.42 o -9 2 1 4.90 6.92 0.90 o -8 2 1 71.36 70.47 1.51 o -7 2 1 161.60 173.40 2.18 o -6 2 1 128.99 142.98 1.82 o -5 2 1 6.93 4.66 0.44 o -4 2 1 882.51 866.56 6.87 o -3 2 1 1317.73 1265.82 11.30 o -2 2 1 331.05 318.74 2.76 o -1 2 1 205.02 186.67 1.77 o 0 2 1 4186.71 4058.88 33.96 o 1 2 1 87.33 94.22 1.07 o 2 2 1 33.63 28.71 0.55 o 3 2 1 3.42 4.08 0.32 o 4 2 1 1021.46 978.34 8.20 o 5 2 1 692.56 710.98 5.92 o 6 2 1 715.70 699.05 5.99 o 7 2 1 4.64 6.53 0.71 o 8 2 1 16.31 16.23 0.97 o 9 2 1 4.67 4.39 1.01 o 10 2 1 115.37 122.43 2.78 o 11 2 1 1.61 1.91 2.09 o -11 3 1 5.87 5.96 2.03 o -10 3 1 1.28 1.22 1.45 o -9 3 1 69.49 71.63 2.38 o -8 3 1 231.97 230.82 3.76 o -7 3 1 849.75 843.64 7.74 o -6 3 1 14.60 14.79 0.69 o -5 3 1 154.81 140.64 1.75 o -4 3 1 20.01 21.28 0.63 o -3 3 1 56.70 61.32 0.97 o -2 3 1 41.74 40.99 0.77 o -1 3 1 2669.86 2637.92 19.40 o 0 3 1 250.54 237.02 2.30 o 1 3 1 93.18 99.53 1.26 o 2 3 1 757.32 776.92 6.23 o 3 3 1 764.98 766.83 6.22 o 4 3 1 21.01 22.74 0.65 o 5 3 1 106.40 108.41 1.81 o 6 3 1 115.08 111.26 1.80 o 7 3 1 372.56 364.47 4.49 o 8 3 1 122.38 124.75 2.88 o 9 3 1 11.75 14.78 1.61 o 10 3 1 3.58 1.74 1.53 o 11 3 1 6.18 5.88 1.55 o -11 4 1 49.78 52.94 2.70 o -10 4 1 0.79 1.89 1.34 o -9 4 1 95.72 102.97 3.03 o -8 4 1 9.65 9.11 1.83 o -7 4 1 18.88 20.87 1.93 o -6 4 1 8.05 9.72 0.88 o -5 4 1 260.62 264.33 3.09 o -4 4 1 491.92 482.12 4.40 o -3 4 1 229.07 220.99 2.40 o -2 4 1 0.71 0.68 0.42 o -1 4 1 263.37 265.17 2.70 o 0 4 1 783.36 819.55 7.38 o 1 4 1 797.22 808.43 6.63 o 2 4 1 3.14 2.63 0.47 o 3 4 1 213.17 205.40 2.28 o 4 4 1 392.57 384.73 3.69 o 5 4 1 0.73 2.43 0.62 o 6 4 1 494.05 495.24 5.62 o 7 4 1 108.14 111.54 3.12 o 8 4 1 47.70 38.94 1.93 o 9 4 1 6.67 5.42 2.09 o 10 4 1 67.83 77.37 3.53 o -10 5 1 1.08 0.67 1.51 o -9 5 1 5.61 7.29 1.69 o -8 5 1 180.64 186.78 4.44 o -7 5 1 34.34 32.47 1.80 o -6 5 1 581.53 564.52 8.14 o -5 5 1 50.14 50.64 1.67 o -4 5 1 272.17 279.89 3.34 o -3 5 1 1.08 0.52 0.52 o -2 5 1 16.22 18.77 0.76 o -1 5 1 604.79 620.55 5.52 o 0 5 1 531.91 531.06 4.86 o 1 5 1 176.62 174.18 2.18 o 2 5 1 106.99 100.38 1.56 o 3 5 1 234.24 236.94 2.98 o 4 5 1 44.99 47.04 1.24 o 5 5 1 16.49 15.69 1.16 o 6 5 1 212.06 202.86 4.14 o 7 5 1 60.15 62.12 3.14 o 8 5 1 89.29 93.84 2.95 o 9 5 1 28.65 30.46 2.13 o -8 6 1 10.89 15.70 2.06 o -7 6 1 0.07 2.10 1.52 o -6 6 1 57.26 60.86 2.37 o -5 6 1 204.58 214.26 4.35 o -4 6 1 2.14 3.22 0.95 o -3 6 1 352.23 361.85 7.04 o -2 6 1 219.46 217.35 2.92 o -1 6 1 56.12 52.22 1.43 o 0 6 1 11.96 13.20 0.86 o 1 6 1 354.00 355.68 4.13 o 2 6 1 1.97 2.04 0.72 o 3 6 1 40.96 41.81 1.43 o 4 6 1 2.29 2.28 1.04 o 5 6 1 55.42 56.75 2.10 o 6 6 1 24.84 23.05 1.65 o 7 6 1 116.49 104.40 3.09 o 8 6 1 20.18 21.24 1.93 o -7 7 1 112.40 114.02 3.49 o -6 7 1 250.32 250.24 5.12 o -5 7 1 248.46 246.06 4.97 o -4 7 1 126.27 126.12 3.28 o -3 7 1 38.22 35.53 1.58 o -2 7 1 16.54 16.17 1.18 o -1 7 1 18.59 19.59 1.33 o 0 7 1 132.47 133.53 2.54 o 1 7 1 182.05 186.65 3.12 o 2 7 1 89.57 94.51 2.16 o 3 7 1 10.66 9.05 1.44 o 4 7 1 19.60 22.92 2.40 o 5 7 1 7.22 9.03 1.51 o 6 7 1 9.87 12.18 1.83 o -4 8 1 32.76 28.56 2.53 o -3 8 1 26.34 31.29 2.39 o -2 8 1 97.20 109.10 3.58 o -1 8 1 3.29 5.90 1.51 o 0 8 1 99.92 106.72 3.12 o 1 8 1 48.49 54.33 2.33 o 2 8 1 0.02 5.07 2.12 o 3 8 1 16.31 17.97 3.45 o 4 8 1 1.44 3.06 1.77 o -12 0 2 226.73 243.06 6.80 o -10 0 2 138.46 130.27 4.11 o -8 0 2 188.13 163.83 3.12 o -6 0 2 560.62 662.95 7.96 o -4 0 2 54.85 51.43 1.17 o -2 0 2 51.46 48.30 0.89 o 0 0 2 5.09 1.81 0.19 o 2 0 2 4191.60 4455.60 45.70 o 4 0 2 12.80 16.65 0.75 o 6 0 2 7.04 8.73 0.77 o 8 0 2 1038.33 1017.87 14.74 o 10 0 2 26.58 32.34 2.02 o -12 1 2 4.38 2.61 1.71 o -11 1 2 12.28 12.83 1.38 o -10 1 2 97.43 101.49 2.00 o -9 1 2 277.88 278.41 4.33 o -8 1 2 93.52 94.74 1.60 o -7 1 2 64.26 74.19 1.30 o -6 1 2 12.90 13.69 0.63 o -5 1 2 6560.65 7144.12 51.45 o -4 1 2 242.00 243.56 2.32 o -3 1 2 686.45 668.42 5.30 o -2 1 2 189.76 208.84 2.02 o -1 1 2 1669.05 1556.07 12.35 o 0 1 2 12.75 12.38 0.32 o 1 1 2 19330.54 18416.52 225.29 o 2 1 2 205.81 206.99 2.06 o 3 1 2 358.76 347.13 3.01 o 4 1 2 241.58 233.46 2.29 o 5 1 2 120.66 108.77 1.59 o 6 1 2 253.24 247.16 2.65 o 7 1 2 1230.20 1208.27 9.76 o 8 1 2 420.35 411.37 5.86 o 9 1 2 352.20 357.71 4.26 o 10 1 2 1.03 1.09 1.17 o 11 1 2 8.78 11.74 2.63 o -12 2 2 160.92 167.82 4.74 o -11 2 2 157.53 158.46 3.31 o -10 2 2 54.33 56.74 1.93 o -9 2 2 25.24 26.52 1.20 o -8 2 2 151.64 146.17 2.23 o -7 2 2 127.14 120.96 1.90 o -6 2 2 180.77 205.04 2.28 o -5 2 2 587.72 607.24 5.14 o -4 2 2 15.97 18.28 0.51 o -3 2 2 915.24 915.82 9.83 o -2 2 2 4.20 4.40 0.39 o -1 2 2 1107.91 1085.97 7.74 o 0 2 2 511.43 513.64 4.14 o 1 2 2 38974.05 37135.76 654.32 o 2 2 2 487.85 515.36 4.23 o 3 2 2 2365.74 2431.02 22.97 o 4 2 2 28.46 36.81 0.86 o 5 2 2 252.72 256.18 2.62 o 6 2 2 17.00 16.26 0.94 o 7 2 2 1950.95 1974.55 16.44 o 8 2 2 924.87 931.14 9.45 o 9 2 2 87.24 88.00 2.27 o 10 2 2 18.32 21.65 1.48 o 11 2 2 1.39 3.02 1.44 o -11 3 2 108.53 115.62 3.32 o -10 3 2 245.44 244.84 4.82 o -9 3 2 0.15 1.82 1.03 o -8 3 2 253.34 248.31 3.51 o -7 3 2 84.74 87.59 1.83 o -6 3 2 116.40 112.47 1.74 o -5 3 2 364.14 404.90 4.01 o -4 3 2 349.97 347.55 4.16 o -3 3 2 4.09 8.64 0.47 o -2 3 2 416.44 417.79 3.85 o -1 3 2 63.58 67.91 0.99 o 0 3 2 27.49 25.29 0.59 o 1 3 2 3100.80 3139.75 24.90 o 2 3 2 284.80 301.89 2.82 o 3 3 2 29.83 24.92 0.78 o 4 3 2 423.78 394.57 3.86 o 5 3 2 43.53 49.14 1.10 o 6 3 2 550.50 530.50 5.85 o 7 3 2 73.81 75.76 1.61 o 8 3 2 1251.90 1236.41 17.65 o 9 3 2 104.34 105.34 2.58 o 10 3 2 8.00 10.89 1.92 o 11 3 2 0.53 1.97 2.28 o -11 4 2 84.16 80.37 2.88 o -10 4 2 0.87 2.58 1.67 o -9 4 2 0.12 1.51 1.32 o -8 4 2 65.36 67.02 2.29 o -7 4 2 55.08 54.02 1.50 o -6 4 2 3.09 3.62 0.70 o -5 4 2 2.77 2.26 0.62 o -4 4 2 184.48 183.56 2.24 o -3 4 2 27.26 27.53 0.76 o -2 4 2 0.00 0.30 0.41 o -1 4 2 101.21 107.13 1.47 o 0 4 2 738.62 746.81 6.20 o 1 4 2 12637.17 12905.45 108.68 o 2 4 2 574.93 610.90 5.26 o 3 4 2 919.07 956.40 7.78 o 4 4 2 43.69 47.56 1.12 o 5 4 2 93.70 93.20 1.87 o 6 4 2 155.22 158.01 2.64 o 7 4 2 1508.50 1510.47 15.79 o 8 4 2 372.11 379.02 6.33 o 9 4 2 33.53 33.42 2.30 o 10 4 2 7.01 7.45 2.38 o -10 5 2 9.55 6.70 1.59 o -9 5 2 35.29 38.71 1.96 o -8 5 2 38.48 38.31 3.96 o -7 5 2 79.79 76.96 2.54 o -6 5 2 300.95 299.14 4.51 o -5 5 2 64.56 63.85 1.61 o -4 5 2 22.45 23.19 1.13 o -3 5 2 57.92 50.50 1.20 o -2 5 2 22.65 26.79 0.92 o -1 5 2 72.39 63.79 1.23 o 0 5 2 67.09 67.71 1.26 o 1 5 2 18.47 14.23 0.73 o 2 5 2 47.84 51.27 1.26 o 3 5 2 29.70 31.36 1.03 o 4 5 2 19.67 21.66 1.13 o 5 5 2 74.10 69.54 1.87 o 6 5 2 19.79 21.55 1.46 o 7 5 2 99.01 92.48 5.22 o 8 5 2 240.20 227.47 4.79 o 9 5 2 8.29 11.13 1.67 o -9 6 2 39.35 40.11 2.29 o -8 6 2 1.78 4.13 2.24 o -7 6 2 9.68 10.23 2.27 o -6 6 2 30.79 28.87 1.84 o -5 6 2 625.65 623.02 7.77 o -4 6 2 33.58 31.38 1.45 o -3 6 2 147.61 149.25 2.53 o -2 6 2 0.13 1.36 0.69 o -1 6 2 50.71 46.59 1.28 o 0 6 2 116.41 122.76 2.11 o 1 6 2 435.59 463.44 6.88 o 2 6 2 569.94 593.03 6.08 o 3 6 2 5.03 6.26 0.86 o 4 6 2 11.04 12.12 1.14 o 5 6 2 1.46 0.90 1.06 o 6 6 2 52.28 51.10 3.24 o 7 6 2 102.92 86.17 4.37 o 8 6 2 6.69 6.23 2.22 o -7 7 2 32.03 31.17 3.31 o -6 7 2 242.15 252.90 5.45 o -5 7 2 55.15 62.17 2.43 o -4 7 2 4.53 6.38 1.28 o -3 7 2 6.74 11.32 1.75 o -2 7 2 51.74 54.38 2.09 o -1 7 2 17.69 21.25 1.25 o 0 7 2 16.06 15.31 1.21 o 1 7 2 61.20 58.19 1.75 o 2 7 2 0.61 1.70 1.07 o 3 7 2 13.61 17.84 1.41 o 4 7 2 64.24 64.46 3.08 o 5 7 2 5.41 7.37 1.42 o 6 7 2 73.05 75.89 2.74 o -4 8 2 18.38 17.90 3.22 o -3 8 2 142.16 142.19 3.62 o -2 8 2 3.79 5.07 1.53 o -1 8 2 45.96 47.01 2.67 o 0 8 2 25.88 25.19 1.91 o 1 8 2 66.63 74.28 3.50 o 2 8 2 46.81 43.55 2.26 o 3 8 2 97.33 96.81 3.75 o -11 0 3 19.19 22.12 1.83 o -9 0 3 0.11 1.01 1.30 o -7 0 3 936.03 891.58 10.51 o -5 0 3 14.85 17.72 0.81 o -3 0 3 2498.50 2564.00 32.58 o -1 0 3 1534.88 1561.60 24.14 o 1 0 3 1729.85 1740.23 25.93 o 3 0 3 111.00 126.84 1.94 o 5 0 3 392.12 390.92 5.08 o 7 0 3 1097.93 1097.19 12.73 o 9 0 3 43.66 48.48 2.75 o 11 0 3 42.84 52.52 4.23 o -12 1 3 142.16 137.58 3.55 o -11 1 3 11.13 14.74 1.64 o -10 1 3 0.05 0.45 0.94 o -9 1 3 4.81 5.65 0.89 o -8 1 3 13.62 15.29 1.21 o -7 1 3 12.11 12.42 0.66 o -6 1 3 666.21 618.91 5.32 o -5 1 3 1134.98 1144.02 9.54 o -4 1 3 1131.63 1147.77 8.86 o -3 1 3 761.47 738.16 6.66 o -2 1 3 10.09 9.06 0.36 o -1 1 3 46.35 51.83 0.74 o 0 1 3 8009.53 7749.92 56.30 o 1 1 3 1127.96 1144.26 8.80 o 2 1 3 534.62 526.79 4.59 o 3 1 3 868.40 857.21 6.76 o 4 1 3 1030.19 990.56 7.77 o 5 1 3 1.12 0.86 0.43 o 6 1 3 72.19 84.55 1.33 o 7 1 3 53.93 58.42 1.37 o 8 1 3 7.00 9.23 0.83 o 9 1 3 233.30 238.26 3.63 o 10 1 3 8.66 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