#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/85/2018535.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_2018535_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 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.070 _cell_angle_gamma 90.000 _cell_length_a 7.7963 _cell_length_b 9.8952 _cell_length_c 16.5695 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8391 _[local]_cod_data_source_file fg3255IIbsup5.hkl _[local]_cod_data_source_block IIb #BEGIN Tags that were not found in dictionaries: _shelx_title ' 02201m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.78 _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 86.86 89.42 2.92 o 2 0 0 241.48 308.25 5.78 o 3 0 0 9107.05 9038.37 146.56 o 4 0 0 41.45 38.38 3.50 o 5 0 0 150.75 121.13 5.66 o 6 0 0 4474.37 4288.76 102.31 o 7 0 0 641.63 620.72 15.63 o 8 0 0 161.90 172.54 14.11 o 9 0 0 1915.08 1892.41 49.09 o 1 1 0 1175.90 1244.88 16.65 o 2 1 0 1181.55 1290.47 16.19 o 3 1 0 27.71 36.77 1.77 o 4 1 0 887.34 885.67 12.02 o 5 1 0 201.82 180.40 4.58 o 6 1 0 68.73 69.84 4.16 o 7 1 0 225.88 204.91 6.19 o 8 1 0 142.01 138.00 6.61 o 9 1 0 0.23 -5.78 6.49 o 0 2 0 4966.92 4935.89 79.94 o 1 2 0 470.47 516.82 6.85 o 2 2 0 38331.23 35395.82 403.03 o 3 2 0 1056.25 1006.95 12.31 o 4 2 0 2642.39 2724.70 34.16 o 5 2 0 528.36 522.51 8.19 o 6 2 0 864.06 853.93 15.18 o 7 2 0 1231.61 1192.61 21.07 o 8 2 0 119.23 118.03 6.55 o 9 2 0 326.50 344.29 10.09 o 1 3 0 11193.13 11056.48 126.27 o 2 3 0 157.40 141.16 3.58 o 3 3 0 1431.86 1473.09 17.73 o 4 3 0 1900.28 1834.53 22.06 o 5 3 0 1209.52 1183.92 19.70 o 6 3 0 91.09 90.10 5.10 o 7 3 0 956.29 912.91 16.45 o 8 3 0 204.86 218.45 7.81 o 0 4 0 776.83 752.76 12.03 o 1 4 0 506.59 519.45 6.81 o 2 4 0 1153.95 1152.81 15.13 o 3 4 0 341.27 389.52 6.24 o 4 4 0 1320.94 1354.58 18.36 o 5 4 0 444.00 458.65 9.37 o 6 4 0 1.79 2.79 4.44 o 7 4 0 0.56 6.95 5.47 o 8 4 0 30.10 23.89 5.86 o 1 5 0 4919.30 4905.36 53.82 o 2 5 0 3812.28 3782.37 44.01 o 3 5 0 316.63 306.39 5.23 o 4 5 0 1349.96 1310.34 21.90 o 5 5 0 5479.04 5354.39 71.99 o 6 5 0 0.34 2.57 4.13 o 7 5 0 594.20 636.93 16.08 o 8 5 0 618.44 637.43 15.71 o 0 6 0 102.61 108.93 17.87 o 1 6 0 533.44 532.69 7.43 o 2 6 0 431.73 468.59 7.94 o 3 6 0 797.63 802.15 12.43 o 4 6 0 2531.48 2485.49 34.55 o 5 6 0 865.57 870.94 15.43 o 6 6 0 372.59 362.83 9.32 o 7 6 0 1.68 -1.94 6.29 o 1 7 0 1484.53 1460.87 19.46 o 2 7 0 2066.29 1999.96 28.47 o 3 7 0 24.90 20.15 5.52 o 4 7 0 288.12 279.31 7.62 o 5 7 0 532.05 525.14 11.37 o 6 7 0 117.53 99.29 6.57 o 7 7 0 1135.50 1040.33 23.94 o 0 8 0 1920.07 1821.97 46.18 o 1 8 0 619.80 626.21 10.78 o 2 8 0 37.64 41.96 4.08 o 3 8 0 977.53 966.44 15.53 o 4 8 0 33.67 34.60 5.06 o 5 8 0 262.15 285.92 8.67 o 6 8 0 1201.91 1158.46 40.52 o 1 9 0 10.95 8.71 4.49 o 2 9 0 11.46 14.63 4.60 o 3 9 0 4.97 8.72 4.89 o 4 9 0 0.94 1.93 5.86 o 5 9 0 1.44 -3.20 6.53 o 0 10 0 37.75 40.45 9.30 o 1 10 0 37.24 36.20 6.08 o 2 10 0 266.44 273.20 8.18 o 3 10 0 829.22 830.92 17.96 o 4 10 0 176.50 187.04 8.64 o 1 11 0 419.05 428.43 12.12 o 2 11 0 430.83 432.85 12.36 o 3 11 0 6.36 10.49 8.14 o -9 1 1 22.16 23.62 6.14 o -8 1 1 10.59 20.86 5.35 o -7 1 1 1328.30 1285.99 19.51 o -6 1 1 1734.40 1678.45 24.05 o -5 1 1 1113.67 1101.82 14.92 o -4 1 1 5472.94 5425.75 66.65 o -3 1 1 1977.57 1891.32 23.74 o -2 1 1 35255.39 31695.00 448.68 o -1 1 1 1099.57 1101.58 13.80 o 0 1 1 344.17 390.84 9.28 o 1 1 1 338.30 365.42 4.85 o 2 1 1 13176.86 12846.56 146.79 o 3 1 1 3165.01 3180.73 37.00 o 4 1 1 4273.47 4269.52 49.62 o 5 1 1 3826.38 3651.45 50.49 o 6 1 1 984.65 950.28 16.17 o 7 1 1 1074.63 1015.60 17.66 o 8 1 1 1592.81 1592.92 26.33 o 9 1 1 51.10 59.15 7.14 o -9 2 1 302.54 294.91 9.45 o -8 2 1 701.16 712.94 14.19 o -7 2 1 364.65 345.67 10.69 o -6 2 1 1339.09 1275.39 18.87 o -5 2 1 486.18 466.72 7.54 o -4 2 1 370.96 389.48 7.50 o -3 2 1 4646.32 4650.94 57.07 o -2 2 1 14344.33 14004.71 159.79 o -1 2 1 158.28 147.25 2.23 o 0 2 1 570.09 566.90 6.80 o 1 2 1 24370.27 22924.09 278.98 o 2 2 1 763.71 787.87 10.31 o 3 2 1 579.44 537.80 7.06 o 4 2 1 881.27 858.88 10.98 o 5 2 1 223.98 234.38 5.32 o 6 2 1 281.51 264.50 7.08 o 7 2 1 1453.55 1430.62 23.58 o 8 2 1 3.36 3.08 5.23 o 9 2 1 19.20 21.64 6.31 o -8 3 1 25.76 21.22 5.62 o -7 3 1 32.59 30.02 4.98 o -6 3 1 357.86 353.51 11.24 o -5 3 1 177.77 175.52 4.42 o -4 3 1 12530.47 12873.25 156.60 o -3 3 1 12.56 9.08 1.64 o -2 3 1 119.59 156.71 2.74 o -1 3 1 2996.49 3093.06 35.76 o 0 3 1 1122.60 1262.42 14.95 o 1 3 1 2306.41 2643.44 30.70 o 2 3 1 3974.64 4143.18 51.24 o 3 3 1 1099.38 1088.27 14.30 o 4 3 1 11.41 23.09 3.61 o 5 3 1 1810.35 1749.22 24.85 o 6 3 1 113.41 115.78 7.09 o 7 3 1 12.32 16.87 4.88 o 8 3 1 233.41 236.45 8.03 o -8 4 1 437.39 468.77 11.22 o -7 4 1 5.22 13.70 5.02 o -6 4 1 2607.43 2677.11 47.98 o -5 4 1 3193.03 3230.13 44.22 o -4 4 1 1059.48 1044.60 14.33 o -3 4 1 3594.26 3559.25 41.56 o -2 4 1 2414.66 2422.51 28.46 o -1 4 1 21.86 32.21 1.64 o 0 4 1 5014.21 4940.15 56.90 o 1 4 1 4508.61 4480.24 51.69 o 2 4 1 499.64 505.82 7.97 o 3 4 1 16793.63 16991.81 207.66 o 4 4 1 2026.13 1938.57 25.59 o 5 4 1 595.08 607.80 10.39 o 6 4 1 672.54 668.56 15.42 o 7 4 1 368.46 391.30 9.57 o 8 4 1 2.17 -2.42 5.51 o -8 5 1 11.25 3.96 5.86 o -7 5 1 8.99 7.10 5.19 o -6 5 1 1353.59 1295.74 21.77 o -5 5 1 515.27 528.35 9.67 o -4 5 1 28.69 21.66 3.42 o -3 5 1 527.87 563.35 8.54 o -2 5 1 42.23 48.97 2.28 o -1 5 1 808.30 843.33 10.72 o 0 5 1 256.52 280.02 4.41 o 1 5 1 48.27 56.73 2.09 o 2 5 1 2558.16 2746.89 34.66 o 3 5 1 1353.83 1402.48 18.60 o 4 5 1 166.96 177.16 4.49 o 5 5 1 56.68 60.47 4.18 o 6 5 1 11.31 13.46 4.21 o 7 5 1 12.67 15.53 6.10 o 8 5 1 119.58 101.39 8.06 o -7 6 1 38.95 37.18 6.87 o -6 6 1 11.94 15.38 4.59 o -5 6 1 1280.22 1289.93 21.71 o -4 6 1 1555.27 1524.29 22.19 o -3 6 1 1908.41 1885.31 24.62 o -2 6 1 2346.20 2311.60 29.57 o -1 6 1 3.68 11.70 4.39 o 0 6 1 2055.19 1987.55 26.81 o 1 6 1 4434.52 4402.46 51.19 o 2 6 1 23.39 24.59 2.72 o 3 6 1 1998.84 1959.15 25.76 o 4 6 1 800.61 764.37 13.88 o 5 6 1 925.63 916.36 18.31 o 6 6 1 908.67 944.38 17.36 o 7 6 1 886.46 853.97 18.54 o -7 7 1 1306.26 1264.75 28.25 o -6 7 1 60.04 69.88 6.07 o -5 7 1 3.38 4.73 4.95 o -4 7 1 536.94 537.38 19.29 o -3 7 1 229.73 238.18 6.96 o -2 7 1 6.25 9.09 3.01 o -1 7 1 3129.01 3146.54 37.15 o 0 7 1 341.77 338.40 5.62 o 1 7 1 538.82 503.53 9.61 o 2 7 1 3564.93 3523.08 48.63 o 3 7 1 278.11 267.43 7.83 o 4 7 1 729.52 732.09 15.38 o 5 7 1 106.56 118.10 6.20 o 6 7 1 395.93 395.37 12.59 o 7 7 1 136.22 169.41 9.21 o -6 8 1 190.92 182.76 8.86 o -5 8 1 81.37 95.66 8.47 o -4 8 1 31.43 21.40 4.87 o -3 8 1 223.17 228.90 6.28 o -2 8 1 390.40 409.58 9.05 o -1 8 1 169.12 184.66 7.24 o 0 8 1 594.59 567.31 9.96 o 1 8 1 305.11 295.39 6.73 o 2 8 1 65.81 67.63 4.32 o 3 8 1 447.52 425.96 9.84 o 4 8 1 340.09 320.55 8.59 o 5 8 1 54.62 56.17 7.33 o 6 8 1 1.64 5.76 5.95 o -5 9 1 327.57 310.51 13.52 o -4 9 1 564.01 566.27 14.52 o -3 9 1 483.13 504.81 13.79 o -2 9 1 170.00 155.09 7.38 o -1 9 1 1730.21 1676.48 35.89 o 0 9 1 2650.99 2611.15 45.89 o 1 9 1 288.71 288.05 7.70 o 2 9 1 790.62 775.75 16.40 o 3 9 1 282.98 269.97 7.24 o 4 9 1 274.81 288.86 8.72 o 5 9 1 398.64 439.05 10.97 o -4 10 1 27.10 33.88 6.68 o -3 10 1 94.46 100.70 7.11 o -2 10 1 3.78 3.50 5.77 o -1 10 1 109.55 102.54 6.87 o 0 10 1 542.79 534.58 13.03 o 1 10 1 38.65 35.71 5.96 o 2 10 1 0.45 1.13 5.05 o 3 10 1 88.51 99.79 8.60 o 4 10 1 22.03 18.35 6.61 o -3 11 1 47.74 51.46 8.37 o -2 11 1 29.29 35.27 6.79 o -1 11 1 59.01 50.56 6.85 o 0 11 1 160.23 161.13 8.14 o 1 11 1 416.43 407.85 11.81 o 2 11 1 633.22 619.47 15.22 o 3 11 1 67.77 78.14 7.45 o -9 0 2 184.31 214.90 13.08 o -8 0 2 1678.61 1658.92 35.20 o -7 0 2 165.82 161.71 8.06 o -6 0 2 138.76 133.27 11.21 o -5 0 2 3679.02 3407.84 64.75 o -4 0 2 202.52 164.33 8.87 o -3 0 2 681.91 615.46 17.69 o -2 0 2 8341.13 8437.71 136.31 o -1 0 2 16677.07 15246.37 481.21 o 0 0 2 204.86 207.12 4.34 o 1 0 2 4208.12 4329.80 70.11 o 2 0 2 186.78 205.76 10.20 o 3 0 2 1244.08 1195.68 20.45 o 4 0 2 7182.33 7017.73 114.31 o 5 0 2 424.20 425.81 16.94 o 6 0 2 2582.38 2532.67 49.52 o 7 0 2 767.15 742.70 17.88 o 8 0 2 319.42 325.17 14.15 o 9 0 2 55.32 41.23 9.86 o -9 1 2 646.09 636.02 17.61 o -8 1 2 109.43 103.45 6.24 o -7 1 2 7.79 6.79 4.14 o -6 1 2 591.06 565.73 10.12 o -5 1 2 25.42 31.52 3.56 o -4 1 2 571.35 565.88 8.20 o -3 1 2 129.06 126.50 2.95 o -2 1 2 807.55 881.03 11.31 o -1 1 2 13618.55 13491.74 164.50 o 0 1 2 6829.51 6852.00 91.37 o 1 1 2 2020.83 2132.04 24.67 o 2 1 2 1353.87 1385.28 17.63 o 3 1 2 9.13 20.09 2.62 o 4 1 2 177.35 186.02 3.60 o 5 1 2 2760.21 2822.75 35.72 o 6 1 2 375.74 379.11 7.69 o 7 1 2 108.58 111.03 5.72 o 8 1 2 72.58 66.85 5.87 o 9 1 2 61.12 69.42 7.45 o -9 2 2 33.57 43.96 6.53 o -8 2 2 1484.14 1424.05 24.04 o -7 2 2 52.69 55.09 5.21 o -6 2 2 461.61 465.94 8.71 o -5 2 2 1699.14 1674.53 21.90 o -4 2 2 425.98 391.41 6.23 o -3 2 2 39.61 36.12 2.01 o -2 2 2 3030.05 2958.44 34.31 o -1 2 2 797.56 836.68 10.02 o 0 2 2 3158.46 3287.86 40.64 o 1 2 2 13724.36 13323.40 162.57 o 2 2 2 2203.57 2273.88 26.56 o 3 2 2 447.55 413.86 5.75 o 4 2 2 5349.62 5608.41 69.57 o 5 2 2 395.96 363.70 6.41 o 6 2 2 623.69 594.88 11.45 o 7 2 2 413.25 406.50 9.49 o 8 2 2 70.93 80.60 6.41 o 9 2 2 39.71 40.22 6.50 o -8 3 2 310.35 290.58 8.81 o -7 3 2 886.51 870.93 16.45 o -6 3 2 1152.87 1120.88 25.68 o -5 3 2 12.64 12.41 2.94 o -4 3 2 7576.57 7594.81 92.99 o -3 3 2 6003.59 6075.42 70.03 o -2 3 2 528.44 534.84 7.40 o -1 3 2 7669.27 7971.63 91.15 o 0 3 2 8956.19 8738.67 99.93 o 1 3 2 2041.29 2216.64 27.44 o 2 3 2 4299.00 4366.70 53.92 o 3 3 2 6799.98 6877.79 84.73 o 4 3 2 306.58 349.55 5.42 o 5 3 2 3250.46 3236.13 44.20 o 6 3 2 1694.28 1674.43 26.52 o 7 3 2 60.37 52.38 5.27 o 8 3 2 438.52 438.10 16.78 o -8 4 2 100.95 95.76 6.64 o -7 4 2 15.14 17.37 5.07 o -6 4 2 2038.04 2000.37 31.22 o -5 4 2 128.99 134.06 4.69 o -4 4 2 503.69 504.44 9.57 o -3 4 2 595.63 643.32 8.55 o -2 4 2 162.91 167.38 3.14 o -1 4 2 1382.40 1430.66 17.11 o 0 4 2 555.85 585.11 7.55 o 1 4 2 242.31 244.51 3.77 o 2 4 2 1894.07 2034.26 25.85 o 3 4 2 724.63 765.15 11.16 o 4 4 2 491.77 498.43 7.84 o 5 4 2 43.02 34.24 3.66 o 6 4 2 3.96 8.28 3.94 o 7 4 2 125.21 120.64 6.15 o 8 4 2 5.91 0.96 6.60 o -8 5 2 16.50 20.52 6.09 o -7 5 2 953.94 909.11 16.67 o -6 5 2 548.96 550.96 10.99 o -5 5 2 454.47 465.26 8.83 o -4 5 2 1330.75 1291.03 18.88 o -3 5 2 4079.57 4106.60 47.92 o -2 5 2 14.94 16.45 2.07 o -1 5 2 4511.34 4398.79 50.93 o 0 5 2 3657.33 3612.38 42.04 o 1 5 2 420.87 499.91 7.59 o 2 5 2 1997.40 1817.42 23.96 o 3 5 2 3796.65 3741.62 48.14 o 4 5 2 182.03 176.66 4.50 o 5 5 2 1841.69 1826.32 26.22 o 6 5 2 1007.82 984.53 17.66 o 7 5 2 11.70 9.16 6.24 o 8 5 2 505.94 551.14 17.05 o -7 6 2 44.87 50.78 6.07 o -6 6 2 22.55 17.49 4.63 o -5 6 2 606.10 616.79 10.94 o -4 6 2 1492.13 1510.67 21.99 o -3 6 2 1120.83 1120.37 15.41 o -2 6 2 12.80 18.92 2.46 o -1 6 2 890.59 944.15 12.09 o 0 6 2 2150.69 2273.58 27.04 o 1 6 2 255.37 250.29 4.36 o 2 6 2 47.08 44.58 3.39 o 3 6 2 44.92 48.53 3.73 o 4 6 2 416.70 404.87 9.01 o 5 6 2 150.99 156.48 6.25 o 6 6 2 164.49 184.53 7.17 o 7 6 2 137.93 154.96 8.28 o -7 7 2 30.82 38.75 7.16 o -6 7 2 53.38 81.26 6.17 o -5 7 2 20.50 21.40 5.08 o -4 7 2 17.65 24.72 4.23 o -3 7 2 2081.42 2062.74 25.28 o -2 7 2 47.14 45.78 3.31 o -1 7 2 1599.88 1630.49 20.09 o 0 7 2 313.50 297.10 5.69 o 1 7 2 171.98 177.74 5.00 o 2 7 2 22.87 25.64 4.94 o 3 7 2 164.60 147.86 5.08 o 4 7 2 2.79 -4.39 4.39 o 5 7 2 409.49 390.81 9.67 o 6 7 2 524.43 525.27 11.91 o 7 7 2 1.44 1.66 6.69 o -6 8 2 65.13 53.53 6.39 o -5 8 2 589.41 633.51 14.23 o -4 8 2 485.33 516.85 11.09 o -3 8 2 1383.88 1345.95 22.42 o -2 8 2 3685.72 3579.54 54.72 o -1 8 2 369.80 381.14 11.63 o 0 8 2 585.32 599.01 14.35 o 1 8 2 2055.77 2007.49 28.87 o 2 8 2 156.30 175.42 6.82 o 3 8 2 200.55 207.89 6.17 o 4 8 2 1727.24 1667.81 25.27 o 5 8 2 331.12 314.83 9.14 o 6 8 2 192.49 212.19 8.57 o -5 9 2 8.42 5.50 6.62 o -4 9 2 32.65 29.35 7.16 o -3 9 2 230.10 218.90 7.22 o -2 9 2 98.16 94.35 5.53 o -1 9 2 178.44 177.44 7.87 o 0 9 2 612.12 606.86 14.16 o 1 9 2 0.33 -0.77 5.21 o 2 9 2 14.48 14.64 4.28 o 3 9 2 31.33 26.38 4.66 o 4 9 2 182.78 176.91 7.30 o 5 9 2 71.85 64.85 6.48 o -4 10 2 177.96 207.84 10.73 o -3 10 2 6.38 10.90 6.84 o -2 10 2 2458.89 2363.93 42.53 o -1 10 2 53.72 49.91 6.13 o 0 10 2 212.35 223.15 8.85 o 1 10 2 987.05 973.50 31.52 o 2 10 2 335.05 330.19 8.98 o 3 10 2 96.73 95.29 7.02 o 4 10 2 515.90 528.97 18.20 o -3 11 2 47.60 68.46 9.78 o -2 11 2 16.90 27.98 7.00 o -1 11 2 14.72 13.43 9.52 o 0 11 2 43.91 49.07 7.64 o 1 11 2 25.97 24.14 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