#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:21:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180854 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/85/2018534.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_2018534_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 95.137 _cell_angle_gamma 90.000 _cell_length_a 8.9757 _cell_length_b 20.5472 _cell_length_c 7.3703 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8390 _cod_data_source_file fg3255Icsup4.hkl _cod_data_source_block Ic #BEGIN Tags that were not found in dictionaries: _shelx_title ' 05206am in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 296.81 _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 0 786.01 776.43 11.17 o 2 0 0 11461.70 10953.49 132.34 o 3 0 0 3275.60 3246.09 48.01 o 4 0 0 7891.21 7467.50 94.62 o 5 0 0 848.33 942.44 17.56 o 6 0 0 16673.85 17065.54 264.87 o 7 0 0 345.64 376.81 22.26 o 8 0 0 2123.79 2081.30 50.80 o 9 0 0 0.02 18.53 13.96 o 10 0 0 1428.45 1475.51 51.73 o 1 1 0 11610.29 11674.27 108.06 o 2 1 0 1327.92 1616.85 15.93 o 3 1 0 17425.71 17527.54 148.38 o 4 1 0 33.51 29.56 2.61 o 5 1 0 8916.60 8708.91 77.65 o 6 1 0 28.98 25.16 4.21 o 7 1 0 3083.00 2986.57 39.71 o 8 1 0 10.20 16.08 6.32 o 9 1 0 894.44 915.88 22.78 o 10 1 0 29.10 0.85 10.58 o 0 2 0 55.58 82.00 2.46 o 1 2 0 5.96 9.09 1.70 o 2 2 0 1972.54 2020.74 24.97 o 3 2 0 108.35 113.16 3.95 o 4 2 0 636.15 612.85 8.66 o 5 2 0 23.49 34.06 4.32 o 6 2 0 149.73 139.64 6.26 o 7 2 0 9.15 7.30 5.27 o 8 2 0 236.89 268.91 13.74 o 9 2 0 0.00 1.46 9.48 o 10 2 0 22.85 20.05 14.70 o 1 3 0 1852.97 2064.66 24.41 o 2 3 0 1198.32 1243.39 13.13 o 3 3 0 395.46 384.07 6.87 o 4 3 0 242.21 229.87 5.97 o 5 3 0 209.55 198.32 6.25 o 6 3 0 7.55 7.85 3.89 o 7 3 0 514.30 511.60 17.48 o 8 3 0 19.30 15.31 7.12 o 9 3 0 107.00 118.94 14.36 o 10 3 0 3.65 6.93 11.80 o 0 4 0 34749.21 35129.63 774.58 o 1 4 0 1676.69 1920.98 20.02 o 2 4 0 14545.00 14493.07 131.39 o 3 4 0 638.51 754.39 10.65 o 4 4 0 7862.75 7743.98 74.60 o 5 4 0 38.03 56.92 6.29 o 6 4 0 5425.39 5465.44 56.99 o 7 4 0 127.20 125.09 9.02 o 8 4 0 1251.51 1255.88 28.09 o 9 4 0 47.62 46.01 11.35 o 10 4 0 264.64 280.32 16.15 o 1 5 0 47818.68 48036.23 914.02 o 2 5 0 645.40 606.06 9.01 o 3 5 0 18828.51 18369.80 166.64 o 4 5 0 35.41 65.74 5.62 o 5 5 0 9517.21 9267.97 89.74 o 6 5 0 120.56 147.96 9.21 o 7 5 0 5462.38 5384.91 63.45 o 8 5 0 21.39 28.35 7.32 o 9 5 0 1663.42 1741.67 34.04 o 10 5 0 35.51 33.77 10.33 o 0 6 0 15974.75 16555.08 471.54 o 1 6 0 19.70 10.14 4.27 o 2 6 0 8739.78 8687.73 106.86 o 3 6 0 0.59 15.52 2.83 o 4 6 0 12429.56 12473.15 120.98 o 5 6 0 20.37 19.23 4.63 o 6 6 0 5099.59 5072.85 59.49 o 7 6 0 144.31 159.79 8.96 o 8 6 0 1216.64 1184.15 25.84 o 9 6 0 0.52 10.73 9.12 o 10 6 0 815.48 821.09 23.58 o 1 7 0 2251.24 2293.47 22.97 o 2 7 0 89.61 104.96 4.91 o 3 7 0 920.90 870.23 12.71 o 4 7 0 236.60 261.84 6.79 o 5 7 0 387.36 398.31 10.89 o 6 7 0 34.20 20.16 5.58 o 7 7 0 462.04 461.05 13.42 o 8 7 0 4.60 13.78 7.57 o 9 7 0 1.95 0.47 9.80 o 10 7 0 15.98 24.66 10.97 o 0 8 0 251.76 259.18 11.97 o 1 8 0 296.15 306.44 6.00 o 2 8 0 7015.35 7564.47 72.33 o 3 8 0 10.83 18.93 3.62 o 4 8 0 2.88 8.41 3.39 o 5 8 0 33.09 25.75 5.17 o 6 8 0 396.27 396.99 11.98 o 7 8 0 84.01 68.50 8.43 o 8 8 0 1276.11 1280.48 27.75 o 9 8 0 0.56 1.58 11.54 o 10 8 0 37.42 24.85 11.01 o 1 9 0 9307.80 9323.05 82.05 o 2 9 0 1029.92 1263.94 15.29 o 3 9 0 7554.54 7264.13 71.09 o 4 9 0 455.19 542.74 10.78 o 5 9 0 4090.82 3958.98 48.54 o 6 9 0 190.40 216.36 9.68 o 7 9 0 1601.58 1664.80 27.99 o 8 9 0 156.90 140.95 11.27 o 9 9 0 99.29 115.42 10.83 o 0 10 0 19425.36 19932.43 239.86 o 1 10 0 120.33 152.68 6.78 o 2 10 0 6220.65 5801.56 77.11 o 3 10 0 69.10 87.24 5.30 o 4 10 0 11969.64 12163.31 115.62 o 5 10 0 35.67 41.09 6.09 o 6 10 0 7008.24 6953.06 79.52 o 7 10 0 349.16 377.16 12.81 o 8 10 0 632.62 678.71 20.09 o 9 10 0 3.48 6.84 11.93 o 1 11 0 15023.62 15175.17 131.22 o 2 11 0 158.20 152.07 6.04 o 3 11 0 6842.60 6846.13 68.69 o 4 11 0 86.26 100.12 6.18 o 5 11 0 2738.63 2626.28 36.59 o 6 11 0 66.50 66.97 7.53 o 7 11 0 2734.84 2768.52 40.28 o 8 11 0 3.66 4.93 7.99 o 9 11 0 636.00 649.20 21.35 o 0 12 0 912.46 991.82 20.60 o 1 12 0 91.88 148.92 5.81 o 2 12 0 592.90 573.28 10.04 o 3 12 0 80.92 94.13 5.97 o 4 12 0 1013.04 1022.10 16.77 o 5 12 0 53.77 65.58 7.07 o 6 12 0 283.74 265.62 11.04 o 7 12 0 24.46 25.90 7.35 o 8 12 0 5.56 6.39 8.05 o 9 12 0 24.53 35.60 11.43 o 1 13 0 1980.11 2089.31 24.14 o 2 13 0 655.12 698.84 13.27 o 3 13 0 437.40 425.07 10.62 o 4 13 0 17.37 24.04 5.64 o 5 13 0 804.00 776.25 17.60 o 6 13 0 4.82 9.24 6.65 o 7 13 0 517.10 525.21 15.76 o 8 13 0 106.43 95.07 10.70 o 9 13 0 0.30 13.58 15.61 o 0 14 0 2016.83 1913.53 32.73 o 1 14 0 19.27 30.62 5.85 o 2 14 0 5266.21 5152.58 54.93 o 3 14 0 5.80 11.59 5.64 o 4 14 0 2627.51 2504.60 35.79 o 5 14 0 17.17 28.63 6.58 o 6 14 0 984.19 984.57 21.16 o 7 14 0 17.06 16.23 8.15 o 8 14 0 418.06 421.51 17.18 o 1 15 0 5321.86 5303.16 56.36 o 2 15 0 1.90 12.60 5.04 o 3 15 0 3959.00 3939.64 48.89 o 4 15 0 19.48 31.19 10.46 o 5 15 0 3479.28 3390.90 46.36 o 6 15 0 9.49 13.89 9.56 o 7 15 0 1452.38 1454.85 30.53 o 8 15 0 8.72 32.49 10.54 o 0 16 0 6945.56 6989.26 94.67 o 1 16 0 434.44 457.98 11.20 o 2 16 0 6087.71 6009.91 66.78 o 3 16 0 2.96 14.81 6.16 o 4 16 0 1771.97 1715.48 38.47 o 5 16 0 42.12 47.87 7.75 o 6 16 0 1195.55 1185.70 26.48 o 7 16 0 4.54 -0.62 8.80 o 8 16 0 615.08 637.48 20.99 o 1 17 0 147.77 161.57 7.94 o 2 17 0 468.69 474.81 12.15 o 3 17 0 961.17 946.90 17.70 o 4 17 0 277.02 251.37 11.93 o 5 17 0 22.35 35.12 8.30 o 6 17 0 7.04 10.44 10.10 o 7 17 0 203.40 184.83 22.10 o 0 18 0 1.17 9.01 8.60 o 1 18 0 17.41 39.75 6.72 o 2 18 0 1710.03 1674.05 26.96 o 3 18 0 54.72 61.28 7.56 o 4 18 0 355.00 306.99 13.15 o 5 18 0 0.39 6.45 10.17 o 6 18 0 37.44 33.09 9.95 o 7 18 0 11.70 -7.27 10.45 o 1 19 0 2246.80 2315.36 31.71 o 2 19 0 491.18 505.32 14.47 o 3 19 0 575.63 600.63 17.49 o 4 19 0 20.32 29.53 15.93 o 5 19 0 595.14 574.82 18.90 o 6 19 0 2.53 29.57 19.84 o 0 20 0 2131.37 2211.68 47.70 o 1 20 0 7.68 18.26 8.79 o 2 20 0 1885.93 1889.91 31.01 o 3 20 0 55.63 50.99 12.15 o 4 20 0 1382.09 1427.40 29.73 o 5 20 0 22.41 10.87 9.92 o 6 20 0 710.20 681.20 24.04 o 1 21 0 1407.96 1498.26 34.25 o 2 21 0 46.69 61.48 9.04 o 3 21 0 1957.04 1931.09 35.80 o 4 21 0 37.97 13.71 9.39 o 5 21 0 520.39 577.27 19.70 o 0 22 0 113.89 145.41 20.90 o 1 22 0 25.84 56.03 13.28 o 2 22 0 174.38 195.90 15.19 o 3 22 0 19.27 28.10 10.67 o 4 22 0 36.46 45.27 10.74 o 1 23 0 147.03 122.50 17.87 o 2 23 0 8.02 20.69 12.37 o 3 23 0 163.86 166.73 15.46 o 0 24 0 632.80 634.10 33.80 o 1 24 0 17.31 36.53 20.40 o 2 24 0 578.58 587.86 27.90 o -10 1 1 35.86 78.77 12.35 o -9 1 1 296.90 310.27 15.19 o -8 1 1 238.36 258.10 10.55 o -7 1 1 380.94 359.70 11.17 o -6 1 1 1105.33 1109.25 15.20 o -5 1 1 1943.81 1928.07 22.00 o -4 1 1 1270.73 1208.05 13.61 o -3 1 1 3965.56 4108.81 37.74 o -2 1 1 7.40 20.27 2.65 o -1 1 1 3350.23 3434.49 31.38 o 0 1 1 440.68 463.95 6.09 o 1 1 1 2085.08 2072.04 19.50 o 2 1 1 2366.92 2558.48 26.66 o 3 1 1 4039.89 3911.24 37.34 o 4 1 1 1421.51 1396.08 15.95 o 5 1 1 4032.24 4014.68 39.00 o 6 1 1 733.50 699.59 14.45 o 7 1 1 709.58 688.20 15.52 o 8 1 1 221.06 222.22 10.30 o 9 1 1 334.96 348.95 17.07 o 10 1 1 195.05 201.48 18.65 o -10 2 1 201.86 218.80 15.68 o -9 2 1 235.99 266.30 13.73 o -8 2 1 2971.20 2889.64 45.02 o -7 2 1 1423.63 1428.13 23.62 o -6 2 1 1730.34 1619.89 21.91 o -5 2 1 6681.57 6551.73 60.12 o -4 2 1 7051.95 6918.75 62.00 o -3 2 1 5140.71 4748.20 43.10 o -2 2 1 88098.05 87917.15 805.65 o -1 2 1 22571.41 22002.08 210.12 o 0 2 1 57.80 66.44 2.93 o 1 2 1 19662.52 20780.45 186.01 o 2 2 1 13573.69 13895.12 118.30 o 3 2 1 12134.39 12625.71 125.12 o 4 2 1 16783.67 17361.43 159.37 o 5 2 1 6168.77 6322.02 63.37 o 6 2 1 1257.23 1121.92 17.10 o 7 2 1 1953.10 1940.07 29.56 o 8 2 1 1460.55 1493.19 29.36 o 9 2 1 434.11 428.52 16.27 o 10 2 1 271.36 325.27 18.52 o -10 3 1 566.01 661.11 20.85 o -9 3 1 701.10 696.30 19.88 o -8 3 1 1205.52 1259.69 26.02 o -7 3 1 2808.74 2749.09 38.84 o -6 3 1 3008.18 3012.88 35.57 o -5 3 1 5347.51 5339.41 50.19 o -4 3 1 4889.89 4546.00 42.59 o -3 3 1 8919.73 8895.26 77.44 o -2 3 1 18845.09 18697.32 157.45 o -1 3 1 20892.33 21352.31 181.02 o 0 3 1 14436.31 14867.15 140.04 o 1 3 1 19694.79 20421.42 197.54 o 2 3 1 11217.24 11851.98 101.47 o 3 3 1 11087.74 10647.03 106.32 o 4 3 1 10213.14 10867.18 102.40 o 5 3 1 6478.10 6353.15 63.83 o 6 3 1 2867.92 2738.12 32.57 o 7 3 1 3174.70 3183.38 47.39 o 8 3 1 2234.70 2189.78 37.93 o 9 3 1 927.47 957.92 23.94 o 10 3 1 121.86 101.48 14.26 o -10 4 1 227.29 214.32 13.76 o -9 4 1 124.39 141.74 16.63 o -8 4 1 320.42 325.88 14.25 o -7 4 1 326.91 335.13 10.49 o -6 4 1 871.90 870.89 14.57 o -5 4 1 1162.91 1081.44 14.18 o -4 4 1 1331.25 1280.28 15.28 o -3 4 1 2382.46 2298.32 22.01 o -2 4 1 2193.54 2218.92 23.44 o -1 4 1 2428.94 2443.45 23.26 o 0 4 1 7506.24 7850.61 68.12 o 1 4 1 1826.99 2003.36 19.74 o 2 4 1 7771.92 7933.12 69.35 o 3 4 1 962.49 960.08 13.19 o 4 4 1 2578.11 2463.69 28.35 o 5 4 1 759.89 754.99 12.88 o 6 4 1 1226.83 1197.99 18.24 o 7 4 1 531.26 500.96 15.54 o 8 4 1 386.89 398.18 14.82 o 9 4 1 556.85 475.20 17.41 o 10 4 1 178.08 182.13 21.77 o -10 5 1 3.50 7.34 10.63 o -9 5 1 0.45 7.17 9.59 o -8 5 1 16.97 32.84 7.34 o -7 5 1 0.03 7.45 7.97 o -6 5 1 4.29 11.37 4.79 o -5 5 1 202.19 200.61 5.64 o -4 5 1 56.56 65.16 3.86 o -3 5 1 528.50 525.08 7.95 o -2 5 1 68.01 91.73 3.69 o -1 5 1 35.57 47.95 3.04 o 0 5 1 0.04 9.64 2.27 o 1 5 1 803.42 917.32 10.89 o 2 5 1 841.42 914.89 13.91 o 3 5 1 153.39 161.10 6.80 o 4 5 1 168.44 168.93 5.59 o 5 5 1 0.11 2.58 3.41 o 6 5 1 105.79 118.94 7.50 o 7 5 1 37.98 44.10 7.51 o 8 5 1 0.59 6.77 8.71 o 9 5 1 63.31 63.61 9.57 o 10 5 1 38.03 21.78 10.96 o -10 6 1 421.66 408.90 17.74 o -9 6 1 2.47 7.19 8.64 o -8 6 1 125.05 131.31 11.65 o -7 6 1 1145.10 1150.35 21.02 o -6 6 1 903.58 857.43 16.64 o -5 6 1 399.08 354.08 7.51 o -4 6 1 8424.93 8578.32 108.54 o -3 6 1 427.99 341.72 6.45 o -2 6 1 2020.50 1969.92 22.80 o -1 6 1 426.87 382.38 6.31 o 0 6 1 5570.11 6008.02 80.46 o 1 6 1 3691.03 3860.91 35.91 o 2 6 1 19.48 63.87 3.27 o 3 6 1 2785.54 2830.61 26.69 o 4 6 1 3820.97 4033.26 42.67 o 5 6 1 2397.30 2441.62 32.59 o 6 6 1 2755.50 2747.20 36.98 o 7 6 1 135.67 144.15 10.15 o 8 6 1 6.67 17.35 8.30 o 9 6 1 16.99 15.16 9.69 o 10 6 1 136.47 153.85 14.14 o -10 7 1 133.11 172.91 19.53 o -9 7 1 973.72 937.30 24.29 o -8 7 1 520.45 552.87 17.80 o -7 7 1 1409.63 1373.21 34.20 o -6 7 1 926.27 930.79 16.86 o -5 7 1 3557.15 3440.62 43.32 o -4 7 1 4534.92 4442.22 42.72 o -3 7 1 9609.38 9736.27 85.63 o -2 7 1 10167.57 10167.29 88.57 o -1 7 1 14441.91 14929.05 127.28 o 0 7 1 10849.75 11201.30 107.26 o 1 7 1 12446.40 12440.76 106.99 o 2 7 1 10435.88 10834.74 94.34 o 3 7 1 7826.15 7548.94 67.91 o 4 7 1 2229.33 2167.60 25.95 o 5 7 1 3956.96 3924.34 47.73 o 6 7 1 2037.23 2012.04 30.02 o 7 7 1 735.38 783.65 17.55 o 8 7 1 1663.09 1658.15 32.66 o 9 7 1 435.66 470.69 17.78 o 10 7 1 92.51 94.53 16.19 o -10 8 1 24.37 15.77 12.56 o -9 8 1 1538.46 1622.73 30.88 o -8 8 1 2217.22 2161.90 38.22 o -7 8 1 790.23 826.47 17.91 o -6 8 1 2762.81 2757.62 37.42 o -5 8 1 2892.77 2841.35 36.90 o -4 8 1 1402.15 1232.54 17.38 o -3 8 1 7767.53 7825.79 70.35 o -2 8 1 12063.08 12633.52 109.26 o -1 8 1 7438.95 7297.20 65.04 o 0 8 1 6038.96 6008.61 54.38 o 1 8 1 9436.72 10045.86 110.59 o 2 8 1 18697.03 19287.18 194.99 o 3 8 1 5196.05 5133.92 52.05 o 4 8 1 6244.60 5938.83 60.06 o 5 8 1 2857.86 2756.16 36.66 o 6 8 1 1931.34 1851.02 28.70 o 7 8 1 3153.68 3106.54 42.86 o 8 8 1 3317.59 3375.04 71.30 o 9 8 1 631.66 664.17 27.31 o -9 9 1 520.72 491.02 18.22 o -8 9 1 61.21 67.13 10.23 o -7 9 1 196.78 193.39 9.88 o -6 9 1 561.74 599.60 14.52 o -5 9 1 1079.30 1055.90 18.91 o -4 9 1 1763.96 1750.64 22.72 o -3 9 1 3280.43 3334.70 33.44 o -2 9 1 3061.88 3013.06 30.29 o -1 9 1 4562.47 4693.29 44.03 o 0 9 1 3807.69 3957.70 37.96 o 1 9 1 3091.73 3088.97 36.99 o 2 9 1 2821.47 2979.37 30.30 o 3 9 1 2542.77 2471.92 28.85 o 4 9 1 1033.36 989.47 15.26 o 5 9 1 1674.07 1659.59 26.01 o 6 9 1 495.47 483.12 13.54 o 7 9 1 28.09 33.03 8.10 o 8 9 1 442.73 433.99 16.44 o 9 9 1 263.77 271.28 19.48 o -9 10 1 8.98 17.98 11.04 o -8 10 1 10.40 18.07 7.86 o -7 10 1 29.73 22.96 6.81 o -6 10 1 164.24 162.13 9.15 o -5 10 1 5.85 7.05 5.17 o -4 10 1 123.12 146.08 6.49 o -3 10 1 382.70 421.52 7.94 o -2 10 1 343.64 385.45 7.53 o -1 10 1 8.27 15.30 3.07 o 0 10 1 1268.16 1395.99 16.91 o 1 10 1 159.02 205.77 5.59 o 2 10 1 29.57 46.05 4.18 o 3 10 1 137.85 158.97 6.31 o 4 10 1 132.73 176.74 7.84 o 5 10 1 12.21 15.13 6.04 o 6 10 1 136.42 145.57 9.44 o 7 10 1 187.57 191.73 11.86 o 8 10 1 129.36 109.44 11.97 o 9 10 1 0.12 5.38 11.92 o -9 11 1 487.04 510.36 21.56 o -8 11 1 390.00 404.75 13.89 o -7 11 1 690.63 678.48 18.45 o -6 11 1 28.47 31.33 6.43 o -5 11 1 989.07 979.23 18.96 o -4 11 1 251.52 226.28 7.78 o -3 11 1 2766.29 2832.69 32.86 o -2 11 1 1860.38 1872.07 21.46 o -1 11 1 3272.25 3408.81 36.49 o 0 11 1 4615.21 4855.50 46.49 o 1 11 1 1675.52 1616.29 19.32 o 2 11 1 1259.47 1314.68 16.79 o 3 11 1 1213.47 1161.42 17.50 o 4 11 1 394.91 365.93 10.87 o 5 11 1 878.26 866.58 18.16 o 6 11 1 1967.54 2020.45 31.86 o 7 11 1 74.63 95.81 10.67 o 8 11 1 17.68 25.47 10.05 o 9 11 1 240.81 235.41 19.45 o -9 12 1 165.90 204.16 20.83 o -8 12 1 834.86 828.96 22.28 o -7 12 1 288.88 336.23 14.48 o -6 12 1 1197.78 1189.80 22.70 o -5 12 1 1551.01 1598.27 26.13 o -4 12 1 2039.77 1927.73 25.65 o -3 12 1 2430.54 2410.93 29.56 o -2 12 1 5257.10 5314.83 50.92 o -1 12 1 2057.15 1970.73 22.70 o 0 12 1 3968.34 3835.33 38.48 o 1 12 1 3676.65 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