#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/85/2018536.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_2018536_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 90.871 _cell_angle_gamma 90.000 _cell_length_a 7.9108 _cell_length_b 10.0376 _cell_length_c 16.6958 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7694 _[local]_cod_data_source_file fg3255IIcsup6.hkl _[local]_cod_data_source_block IIc #BEGIN Tags that were not found in dictionaries: _shelx_title ' 04170m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.73 _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 1160.20 1312.71 47.82 o 2 0 0 336.25 195.06 9.28 o 3 0 0 22310.17 23436.45 574.13 o 4 0 0 576.67 538.20 17.05 o 5 0 0 1661.04 1491.50 39.58 o 6 0 0 10683.64 10458.77 230.99 o 7 0 0 1199.46 1120.09 40.82 o 8 0 0 913.54 974.11 49.86 o 9 0 0 3282.82 3570.53 134.27 o 10 0 0 155.67 111.24 23.92 o 1 1 0 2146.55 2430.54 40.54 o 2 1 0 690.72 907.07 15.92 o 3 1 0 0.80 2.41 1.63 o 4 1 0 1818.05 1894.06 32.95 o 5 1 0 541.24 497.41 12.29 o 6 1 0 101.65 93.21 5.78 o 7 1 0 432.82 414.25 17.18 o 8 1 0 304.88 312.05 15.60 o 9 1 0 0.04 -4.18 9.45 o 10 1 0 4.56 -1.04 12.37 o 0 2 0 15922.23 16155.75 398.50 o 1 2 0 2428.71 2646.82 48.25 o 2 2 0 50955.01 54399.57 937.92 o 3 2 0 5744.00 5527.52 86.33 o 4 2 0 4938.39 5267.01 89.09 o 5 2 0 1973.71 1869.79 33.79 o 6 2 0 3475.49 3449.42 63.55 o 7 2 0 1617.41 1533.63 37.05 o 8 2 0 794.28 813.47 27.66 o 9 2 0 1227.41 1258.20 50.20 o 10 2 0 77.66 76.31 16.49 o 1 3 0 20654.68 21171.61 339.90 o 2 3 0 1550.68 1425.41 24.95 o 3 3 0 1093.31 1252.18 24.89 o 4 3 0 5338.98 5213.58 82.91 o 5 3 0 2855.44 2809.77 52.33 o 6 3 0 150.38 126.08 8.19 o 7 3 0 2083.16 2133.74 47.96 o 8 3 0 490.88 495.11 28.09 o 9 3 0 143.42 131.97 15.37 o 0 4 0 3765.78 3982.47 89.16 o 1 4 0 1293.32 1354.85 23.92 o 2 4 0 2081.44 2134.67 38.96 o 3 4 0 40.73 26.81 3.56 o 4 4 0 622.83 691.51 17.01 o 5 4 0 179.77 187.99 8.34 o 6 4 0 365.90 346.30 18.92 o 7 4 0 29.66 17.49 6.93 o 8 4 0 97.49 108.49 12.30 o 9 4 0 157.60 178.91 16.73 o 1 5 0 13382.89 13305.88 215.91 o 2 5 0 10097.89 10117.71 173.54 o 3 5 0 486.00 521.29 17.65 o 4 5 0 4378.56 4208.92 81.67 o 5 5 0 8539.16 8272.98 152.84 o 6 5 0 151.29 151.96 10.54 o 7 5 0 2462.34 2522.77 62.19 o 8 5 0 1535.03 1518.27 49.49 o 9 5 0 96.90 99.71 18.18 o 0 6 0 115.33 118.59 7.94 o 1 6 0 526.39 543.89 12.87 o 2 6 0 518.41 541.15 14.81 o 3 6 0 1019.39 959.13 28.46 o 4 6 0 2406.35 2417.12 51.64 o 5 6 0 1056.30 1007.15 30.37 o 6 6 0 383.10 368.56 16.96 o 7 6 0 0.78 -6.08 7.17 o 8 6 0 46.40 24.44 11.78 o 9 6 0 118.69 127.50 22.68 o 1 7 0 5575.00 5573.83 96.63 o 2 7 0 5343.11 5232.17 92.90 o 3 7 0 20.29 28.02 6.86 o 4 7 0 2643.45 2528.70 54.95 o 5 7 0 2361.75 2310.20 65.99 o 6 7 0 100.14 81.36 10.62 o 7 7 0 2573.00 2592.86 65.88 o 8 7 0 518.45 515.86 23.18 o 0 8 0 4729.82 4742.93 130.24 o 1 8 0 1385.39 1427.84 46.02 o 2 8 0 9.36 7.07 4.82 o 3 8 0 2503.65 2382.39 50.67 o 4 8 0 120.90 119.44 9.65 o 5 8 0 639.37 651.83 27.35 o 6 8 0 2281.01 2123.58 56.39 o 7 8 0 5.24 -0.98 9.88 o 8 8 0 220.07 255.67 16.83 o 1 9 0 401.17 377.99 16.93 o 2 9 0 354.30 313.17 15.34 o 3 9 0 20.77 17.67 6.37 o 4 9 0 156.16 148.56 10.49 o 5 9 0 124.54 135.04 13.41 o 6 9 0 114.69 103.22 12.32 o 7 9 0 242.54 247.07 16.46 o 0 10 0 566.32 594.61 36.70 o 1 10 0 195.57 166.34 11.91 o 2 10 0 1038.99 1074.81 33.82 o 3 10 0 2648.96 2612.99 65.39 o 4 10 0 508.47 473.06 23.61 o 5 10 0 346.90 370.97 19.55 o 6 10 0 991.57 992.74 35.25 o 1 11 0 337.19 276.72 18.62 o 2 11 0 376.51 371.77 20.10 o 3 11 0 4.32 10.27 8.16 o 4 11 0 258.76 260.20 18.38 o 5 11 0 9.45 28.25 12.44 o 0 12 0 1231.13 1263.73 64.18 o 1 12 0 469.21 429.70 26.68 o 2 12 0 26.21 42.49 11.64 o 3 12 0 544.07 553.06 27.95 o 4 12 0 133.73 103.25 34.61 o -10 1 1 752.11 885.32 41.12 o -9 1 1 45.21 45.68 11.28 o -8 1 1 141.25 125.01 10.74 o -7 1 1 3655.61 3537.04 71.90 o -6 1 1 4121.21 4050.39 68.04 o -5 1 1 1876.50 1892.34 34.24 o -4 1 1 14113.99 14084.43 214.19 o -3 1 1 6219.09 6094.22 94.50 o -2 1 1 45193.63 45545.16 761.64 o -1 1 1 9064.35 9226.20 148.80 o 0 1 1 2275.17 2310.44 35.66 o 1 1 1 2869.51 3126.38 48.22 o 2 1 1 30915.97 31099.11 576.13 o 3 1 1 5202.18 5366.56 83.55 o 4 1 1 9082.83 9326.11 153.18 o 5 1 1 10072.72 9795.94 152.86 o 6 1 1 1766.82 1765.79 35.85 o 7 1 1 2656.91 2526.04 60.11 o 8 1 1 3273.22 3322.95 77.17 o 9 1 1 81.69 54.20 12.04 o 10 1 1 456.19 499.75 26.76 o -10 2 1 6.24 -3.27 14.06 o -9 2 1 419.64 383.40 26.05 o -8 2 1 1054.65 1148.21 34.75 o -7 2 1 521.56 498.57 17.26 o -6 2 1 2367.68 2334.27 45.67 o -5 2 1 1885.37 1816.73 33.08 o -4 2 1 607.35 646.78 14.01 o -3 2 1 7413.52 7872.87 121.35 o -2 2 1 21375.37 23112.87 371.07 o -1 2 1 154.22 189.15 5.97 o 0 2 1 12.57 24.94 4.10 o 1 2 1 32835.02 34162.96 589.34 o 2 2 1 530.91 627.66 12.78 o 3 2 1 2476.43 2291.07 37.97 o 4 2 1 2280.51 2291.62 38.97 o 5 2 1 228.54 221.89 7.61 o 6 2 1 1173.78 1117.28 31.88 o 7 2 1 2366.59 2373.98 64.24 o 8 2 1 4.20 -0.06 7.15 o 9 2 1 185.29 210.85 16.74 o 10 2 1 177.34 228.47 21.48 o -9 3 1 282.96 300.81 35.05 o -8 3 1 0.80 2.79 8.30 o -7 3 1 326.14 308.20 18.22 o -6 3 1 832.89 834.56 21.07 o -5 3 1 442.90 430.50 12.71 o -4 3 1 21001.29 21329.61 345.03 o -3 3 1 576.97 522.26 12.69 o -2 3 1 117.48 84.74 3.70 o -1 3 1 10530.51 11145.32 181.00 o 0 3 1 92.20 182.37 5.47 o 1 3 1 642.67 974.57 17.52 o 2 3 1 11263.20 11569.38 188.37 o 3 3 1 2542.30 2662.31 47.54 o 4 3 1 199.38 162.34 5.65 o 5 3 1 4642.70 4427.86 78.06 o 6 3 1 204.49 206.89 11.31 o 7 3 1 387.76 387.51 15.16 o 8 3 1 1173.34 1183.93 40.30 o 9 3 1 59.36 85.05 17.02 o -9 4 1 637.49 692.48 30.41 o -8 4 1 1704.27 1582.02 56.07 o -7 4 1 79.24 81.85 10.91 o -6 4 1 4186.18 4132.11 90.38 o -5 4 1 7604.54 7569.95 139.86 o -4 4 1 1447.14 1512.93 30.61 o -3 4 1 8837.88 8614.90 143.05 o -2 4 1 7958.55 7936.07 122.21 o -1 4 1 46.06 72.41 3.69 o 0 4 1 12258.97 12596.78 203.74 o 1 4 1 11534.62 11536.96 175.60 o 2 4 1 450.34 494.72 12.18 o 3 4 1 27148.21 27618.73 444.60 o 4 4 1 5159.53 5049.30 110.42 o 5 4 1 493.65 531.07 14.95 o 6 4 1 2737.58 2659.04 57.08 o 7 4 1 1292.15 1260.59 36.14 o 8 4 1 43.75 47.08 10.24 o 9 4 1 1493.41 1600.50 52.40 o -9 5 1 43.83 14.40 13.02 o -8 5 1 68.90 63.87 10.11 o -7 5 1 16.06 8.27 6.87 o -6 5 1 1679.34 1631.15 43.35 o -5 5 1 632.63 630.88 19.24 o -4 5 1 160.96 144.68 8.67 o -3 5 1 224.13 248.38 13.26 o -2 5 1 275.22 308.02 9.19 o -1 5 1 231.88 280.27 10.45 o 0 5 1 683.08 810.61 17.07 o 1 5 1 1.80 7.37 2.41 o 2 5 1 1720.71 2042.04 37.63 o 3 5 1 2094.64 2159.84 50.66 o 4 5 1 5.56 5.84 3.52 o 5 5 1 40.34 51.08 12.14 o 6 5 1 165.86 158.02 10.68 o 7 5 1 22.41 23.52 7.43 o 8 5 1 58.89 59.04 12.20 o 9 5 1 30.40 21.63 11.61 o -9 6 1 468.72 525.66 31.87 o -8 6 1 959.35 1048.89 34.89 o -7 6 1 11.71 10.20 8.39 o -6 6 1 521.21 577.10 21.98 o -5 6 1 4851.39 4641.16 91.47 o -4 6 1 966.74 961.11 25.66 o -3 6 1 6444.78 5986.12 148.84 o -2 6 1 7539.02 7203.35 121.78 o -1 6 1 0.35 7.06 3.24 o 0 6 1 7236.07 7072.15 111.13 o 1 6 1 11294.87 11753.08 205.84 o 2 6 1 27.71 31.00 4.24 o 3 6 1 5552.78 5495.71 104.20 o 4 6 1 3064.36 2814.79 58.50 o 5 6 1 1224.66 1170.60 33.73 o 6 6 1 2914.50 2785.67 66.79 o 7 6 1 2228.30 2138.92 60.12 o 8 6 1 0.09 3.36 10.02 o 9 6 1 763.02 846.17 36.25 o -8 7 1 186.07 139.36 13.52 o -7 7 1 1804.08 1785.64 78.60 o -6 7 1 252.96 251.98 14.68 o -5 7 1 0.93 3.82 5.19 o -4 7 1 738.33 742.53 22.40 o -3 7 1 198.65 204.62 21.09 o -2 7 1 87.47 83.89 7.29 o -1 7 1 4545.04 4376.01 84.65 o 0 7 1 785.10 811.41 18.06 o 1 7 1 1040.40 1024.75 35.10 o 2 7 1 4610.88 4537.99 87.80 o 3 7 1 203.72 197.50 9.41 o 4 7 1 1671.00 1636.58 39.12 o 5 7 1 431.16 467.90 19.44 o 6 7 1 555.68 505.95 27.96 o 7 7 1 296.26 281.67 16.34 o 8 7 1 206.81 212.77 17.03 o -8 8 1 4.41 -1.24 10.40 o -7 8 1 39.15 29.18 9.85 o -6 8 1 662.57 647.69 25.43 o -5 8 1 750.89 737.66 26.52 o -4 8 1 46.30 52.85 7.60 o -3 8 1 1691.62 1653.80 39.86 o -2 8 1 34.18 30.34 5.60 o -1 8 1 115.71 118.88 8.35 o 0 8 1 2470.93 2369.68 50.74 o 1 8 1 1440.75 1425.30 34.29 o 2 8 1 179.18 173.04 12.85 o 3 8 1 2227.05 2169.09 48.88 o 4 8 1 1662.22 1592.58 39.45 o 5 8 1 60.66 56.26 9.27 o 6 8 1 274.35 274.18 17.57 o 7 8 1 163.12 189.37 14.44 o 8 8 1 9.90 3.39 13.81 o -7 9 1 518.02 613.58 26.27 o -6 9 1 786.44 822.22 37.69 o -5 9 1 669.97 627.47 24.83 o -4 9 1 2073.37 2101.88 49.92 o -3 9 1 1430.56 1411.69 36.62 o -2 9 1 342.25 320.76 14.17 o -1 9 1 3628.55 3506.06 79.88 o 0 9 1 3930.70 3807.72 116.77 o 1 9 1 1256.84 1274.14 55.42 o 2 9 1 3228.26 3243.82 75.33 o 3 9 1 745.46 672.89 22.10 o 4 9 1 769.02 734.14 26.56 o 5 9 1 1330.12 1407.44 42.02 o 6 9 1 106.04 96.86 14.71 o 7 9 1 47.14 65.21 12.99 o -6 10 1 15.77 0.64 10.24 o -5 10 1 47.44 32.89 9.32 o -4 10 1 27.87 25.06 7.87 o -3 10 1 3.86 1.71 8.85 o -2 10 1 30.51 9.62 7.53 o -1 10 1 17.65 14.68 7.20 o 0 10 1 134.71 152.91 12.84 o 1 10 1 218.01 205.09 13.07 o 2 10 1 2.58 15.48 7.59 o 3 10 1 6.92 0.09 8.45 o 4 10 1 1.82 19.10 10.51 o 5 10 1 1.23 -2.66 8.46 o 6 10 1 22.79 14.10 10.35 o -5 11 1 146.18 148.92 19.00 o -4 11 1 1488.55 1456.82 49.67 o -3 11 1 311.96 350.94 20.46 o -2 11 1 20.64 21.24 8.86 o -1 11 1 1232.68 1206.10 42.72 o 0 11 1 935.42 910.93 37.05 o 1 11 1 737.27 803.86 36.19 o 2 11 1 2207.90 2235.31 58.88 o 3 11 1 254.45 246.76 21.13 o 4 11 1 272.79 281.98 19.13 o 5 11 1 790.60 834.89 35.66 o -4 12 1 13.37 22.12 26.10 o -3 12 1 219.79 193.09 14.66 o -2 12 1 200.86 185.61 16.79 o -1 12 1 34.18 33.48 11.26 o 0 12 1 425.42 407.41 23.02 o 1 12 1 163.01 163.68 15.50 o 2 12 1 195.57 186.04 16.66 o 3 12 1 128.43 156.87 27.02 o 4 12 1 467.10 455.55 50.49 o 0 13 1 127.65 108.88 18.64 o -10 0 2 1113.87 1228.80 63.40 o -9 0 2 219.88 256.93 24.63 o -8 0 2 4360.00 4089.66 145.37 o -7 0 2 1116.31 1106.51 36.27 o -6 0 2 480.87 479.16 18.58 o -5 0 2 9880.34 9419.80 207.67 o -4 0 2 1949.38 1701.15 42.87 o -3 0 2 1980.93 1844.42 44.45 o -2 0 2 22143.86 21753.56 512.59 o -1 0 2 28914.17 27198.62 853.39 o 0 0 2 1816.06 1898.70 48.12 o 1 0 2 15618.28 16166.52 343.42 o 2 0 2 1409.49 1544.27 36.14 o 3 0 2 4696.93 4648.69 102.91 o 4 0 2 18803.62 18281.58 577.85 o 5 0 2 1249.16 1238.86 33.76 o 6 0 2 4230.69 4238.84 116.40 o 7 0 2 2498.81 2426.03 73.92 o 8 0 2 613.76 553.95 35.71 o 9 0 2 474.17 456.84 34.20 o 10 0 2 1077.03 1182.42 69.50 o -10 1 2 58.26 67.18 16.25 o -9 1 2 911.20 924.24 35.43 o -8 1 2 78.58 66.46 10.06 o -7 1 2 21.56 18.93 5.09 o -6 1 2 1096.80 1130.31 23.81 o -5 1 2 0.08 3.14 4.02 o -4 1 2 911.22 923.48 18.51 o -3 1 2 445.44 435.23 9.96 o -2 1 2 739.17 911.61 16.43 o -1 1 2 16755.40 18728.01 300.03 o 0 1 2 8553.07 9230.14 138.94 o 1 1 2 1704.32 1867.09 31.71 o 2 1 2 2917.05 3183.77 50.07 o 3 1 2 91.39 81.56 4.33 o 4 1 2 107.49 124.39 6.61 o 5 1 2 4333.31 4495.31 72.95 o 6 1 2 553.31 530.88 14.89 o 7 1 2 94.62 85.22 8.80 o 8 1 2 212.53 204.83 12.89 o 9 1 2 81.44 53.94 11.40 o 10 1 2 10.70 8.60 12.21 o -10 2 2 690.48 744.24 37.43 o -9 2 2 11.43 5.65 11.63 o -8 2 2 2923.46 3039.14 71.92 o -7 2 2 609.24 602.12 19.45 o -6 2 2 1073.72 1125.86 32.28 o -5 2 2 5380.50 5318.97 85.87 o -4 2 2 2026.02 1943.99 34.23 o -3 2 2 468.78 424.65 9.86 o -2 2 2 10193.76 9694.14 147.45 o -1 2 2 3366.79 3564.63 64.11 o 0 2 2 7429.12 8123.86 123.27 o 1 2 2 29919.91 30657.40 488.01 o 2 2 2 5614.09 5852.42 91.64 o 3 2 2 2060.02 1948.97 33.13 o 4 2 2 11735.92 11738.44 179.48 o 5 2 2 742.29 708.15 17.37 o 6 2 2 1897.43 1830.75 47.83 o 7 2 2 1892.51 1924.83 55.02 o 8 2 2 291.30 276.23 15.05 o 9 2 2 270.27 270.33 18.23 o 10 2 2 746.93 747.45 37.95 o -9 3 2 962.88 1091.75 39.42 o -8 3 2 99.92 103.87 10.69 o -7 3 2 2198.95 2245.74 55.21 o -6 3 2 2816.77 2800.16 53.66 o -5 3 2 112.96 96.32 6.82 o -4 3 2 12064.60 12244.62 187.86 o -3 3 2 11777.03 12110.16 184.58 o -2 3 2 755.55 789.53 14.95 o -1 3 2 14535.17 14702.61 237.44 o 0 3 2 17246.41 17440.75 280.37 o 1 3 2 2522.68 3028.62 48.39 o 2 3 2 9869.60 10181.62 156.68 o 3 3 2 13724.38 13878.73 224.91 o 4 3 2 68.88 88.57 5.39 o 5 3 2 6886.71 6955.20 128.42 o 6 3 2 2928.05 2960.76 61.15 o 7 3 2 210.14 196.57 12.07 o 8 3 2 1398.12 1457.51 41.77 o 9 3 2 1289.24 1227.23 42.97 o -9 4 2 47.84 56.35 12.68 o -8 4 2 453.36 458.51 19.93 o -7 4 2 341.62 333.21 15.96 o -6 4 2 2391.39 2380.39 51.35 o -5 4 2 41.12 39.18 5.44 o -4 4 2 845.05 865.28 19.93 o -3 4 2 1153.23 1237.37 24.98 o -2 4 2 1710.51 1691.65 31.89 o -1 4 2 2859.00 2915.72 55.89 o 0 4 2 1122.81 1148.52 21.00 o 1 4 2 2066.18 2089.72 35.37 o 2 4 2 2849.99 3135.57 48.33 o 3 4 2 1918.61 2102.83 39.47 o 4 4 2 1763.71 1823.66 35.75 o 5 4 2 145.08 129.34 7.66 o 6 4 2 125.15 131.18 9.54 o 7 4 2 578.20 527.05 23.41 o 8 4 2 41.21 39.44 10.50 o 9 4 2 0.31 3.67 10.16 o -9 5 2 954.19 1122.48 41.52 o -8 5 2 93.05 106.43 12.28 o -7 5 2 2311.73 2130.28 54.34 o -6 5 2 2260.97 2203.01 49.30 o -5 5 2 375.95 357.82 13.76 o -4 5 2 4223.77 3917.59 76.67 o -3 5 2 10995.24 10996.49 197.65 o -2 5 2 0.17 8.33 2.81 o -1 5 2 11946.02 12339.17 200.72 o 0 5 2 11361.60 11295.27 184.09 o 1 5 2 261.79 350.63 11.18 o 2 5 2 7312.54 6995.40 109.51 o 3 5 2 9584.40 9694.75 161.41 o 4 5 2 28.10 24.15 4.23 o 5 5 2 5935.00 6269.72 144.96 o 6 5 2 2743.48 2578.81 61.64 o 7 5 2 54.29 70.37 10.55 o 8 5 2 1585.37 1596.07 51.64 o 9 5 2 628.54 640.73 34.39 o -9 6 2 30.23 29.02 13.28 o -8 6 2 8.73 -1.63 8.68 o -7 6 2 89.23 77.85 10.79 o -6 6 2 0.78 2.83 8.43 o -5 6 2 285.33 278.71 12.53 o -4 6 2 1737.82 1696.15 39.30 o -3 6 2 1192.64 1204.58 29.58 o -2 6 2 2.83 9.25 3.18 o -1 6 2 890.41 922.27 19.02 o 0 6 2 2223.93 2395.90 41.54 o 1 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