#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:08:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180825 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015611.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_2015611_Fobs loop_ _publ_author_name 'Wardell, Solange M. S. V.' 'Vasconcelos, Thatyana R. A.' 'de Souza, Marcus V. N.' 'Wardell, James L.' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Four substituted benzohydrazides: hydrogen-bonded structures in one, two and three dimensions ; _journal_coeditor_code GG3041 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o618 _journal_page_last o624 _journal_volume 62 _journal_year 2006 _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 112.024 _cell_angle_gamma 90.000 _cell_length_a 11.1667 _cell_length_b 6.9936 _cell_length_c 12.7105 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7692 _cod_data_source_file gg3041IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' ptbl53' _shelx_refln_list_code 4 _shelx_f_calc_maximum 123.63 _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 3 0 0 0.01 2.25 1.03 o 4 0 0 2413.73 2173.30 37.67 o 5 0 0 1058.06 1086.22 16.25 o 6 0 0 353.56 346.00 7.41 o 7 0 0 321.49 344.11 7.64 o 8 0 0 628.21 617.79 12.82 o 9 0 0 934.54 997.83 26.64 o 10 0 0 1380.08 1494.18 46.31 o 11 0 0 0.10 -9.40 9.40 o 12 0 0 222.28 264.55 29.55 o 13 0 0 184.63 203.97 35.33 o 2 1 0 418.69 368.58 5.50 o 3 1 0 399.94 392.86 5.33 o 4 1 0 907.49 891.20 10.86 o 5 1 0 1122.54 1187.72 14.51 o 6 1 0 5.66 1.68 1.45 o 7 1 0 158.37 169.95 4.31 o 8 1 0 29.55 27.62 2.66 o 9 1 0 495.32 504.22 12.75 o 10 1 0 1.49 -0.28 2.62 o 11 1 0 18.52 12.23 5.52 o 12 1 0 31.94 41.29 8.22 o 13 1 0 1.79 9.44 8.79 o 0 2 0 961.15 899.02 11.77 o 1 2 0 1459.23 1246.28 13.41 o 2 2 0 7142.24 6756.53 78.64 o 3 2 0 272.87 273.04 4.31 o 4 2 0 2320.05 2418.82 30.78 o 5 2 0 1450.67 1549.15 16.83 o 6 2 0 933.22 957.03 12.44 o 7 2 0 30.54 26.52 2.29 o 8 2 0 2228.07 2351.96 41.67 o 9 2 0 643.99 653.47 16.43 o 10 2 0 12.15 4.99 3.95 o 11 2 0 160.25 141.92 12.72 o 12 2 0 405.15 406.18 26.02 o 13 2 0 10.37 12.81 9.56 o 1 3 0 65.12 54.93 1.63 o 2 3 0 282.67 301.68 5.15 o 3 3 0 1.15 -0.19 1.46 o 4 3 0 103.92 98.45 2.97 o 5 3 0 333.72 305.98 11.57 o 6 3 0 67.13 62.69 3.76 o 7 3 0 109.47 100.75 3.75 o 8 3 0 89.07 88.45 4.26 o 9 3 0 102.90 95.83 6.10 o 10 3 0 68.62 55.49 5.35 o 11 3 0 160.79 147.05 11.02 o 12 3 0 0.85 -2.56 7.98 o 0 4 0 3103.42 3135.53 46.68 o 1 4 0 75.40 64.75 2.18 o 2 4 0 58.70 57.33 2.62 o 3 4 0 6.97 5.26 1.73 o 4 4 0 1397.28 1448.46 21.12 o 5 4 0 172.64 185.46 5.23 o 6 4 0 131.49 137.43 4.80 o 7 4 0 46.06 40.35 3.31 o 8 4 0 0.38 -2.76 2.76 o 9 4 0 22.51 7.96 4.65 o 10 4 0 676.06 676.48 25.83 o 11 4 0 9.01 15.00 10.53 o 12 4 0 99.83 110.15 30.83 o 1 5 0 594.76 620.96 10.91 o 2 5 0 5.62 6.92 1.99 o 3 5 0 375.53 369.52 8.18 o 4 5 0 199.01 202.94 4.88 o 5 5 0 7.16 6.66 2.30 o 6 5 0 97.40 95.60 4.73 o 7 5 0 106.16 120.66 5.85 o 8 5 0 1.18 0.10 4.10 o 9 5 0 227.09 212.89 12.23 o 10 5 0 2.30 1.80 8.37 o 11 5 0 298.03 291.36 23.44 o 0 6 0 725.12 779.49 28.54 o 1 6 0 15.92 16.24 2.13 o 2 6 0 109.60 97.58 3.98 o 3 6 0 35.91 31.58 2.92 o 4 6 0 349.36 351.59 9.31 o 5 6 0 19.15 14.22 3.69 o 6 6 0 124.43 111.69 5.71 o 7 6 0 26.00 20.91 5.86 o 8 6 0 17.62 16.19 5.89 o 9 6 0 78.69 76.93 9.41 o 10 6 0 34.32 43.97 17.45 o 1 7 0 74.76 78.99 6.54 o 2 7 0 1.10 -1.04 2.80 o 3 7 0 152.11 149.80 6.15 o 4 7 0 20.37 17.41 3.99 o 5 7 0 740.71 847.49 29.53 o 6 7 0 87.19 88.98 7.17 o 7 7 0 143.56 149.93 12.22 o 8 7 0 4.60 6.08 7.62 o 0 8 0 3.45 -5.94 5.94 o 1 8 0 7.32 5.58 4.73 o 2 8 0 17.18 19.66 4.85 o 3 8 0 32.12 20.24 8.72 o 4 8 0 295.98 334.43 21.15 o 5 8 0 27.40 22.46 12.80 o 6 8 0 0.63 -1.23 16.98 o 1 9 0 22.18 28.17 8.68 o -13 1 1 38.29 37.96 12.11 o -12 1 1 154.69 149.42 15.24 o -11 1 1 95.67 110.41 7.61 o -10 1 1 428.15 425.76 11.63 o -9 1 1 618.28 616.00 18.85 o -8 1 1 7.23 5.07 2.14 o -7 1 1 1254.69 1313.99 19.97 o -6 1 1 63.62 62.52 2.88 o -5 1 1 691.00 651.70 9.24 o -4 1 1 1879.99 1847.53 20.49 o -3 1 1 1054.17 1032.82 15.93 o -2 1 1 1720.85 1708.41 20.76 o -1 1 1 1901.39 1733.26 39.19 o 0 1 1 16.92 12.62 1.19 o 1 1 1 200.63 199.49 4.47 o 2 1 1 442.92 492.33 7.00 o 3 1 1 1157.02 1152.47 13.82 o 4 1 1 21.34 14.98 1.48 o 5 1 1 496.48 454.65 6.59 o 6 1 1 128.40 119.62 4.40 o 7 1 1 775.74 827.05 12.64 o 8 1 1 190.39 195.73 5.33 o 9 1 1 123.56 126.46 4.96 o 10 1 1 100.77 86.30 5.03 o 11 1 1 160.77 171.42 11.00 o 12 1 1 1.15 2.35 7.51 o 13 1 1 46.98 28.95 8.88 o -13 2 1 90.12 72.39 11.93 o -12 2 1 0.02 2.47 6.10 o -11 2 1 13.33 9.53 4.82 o -10 2 1 0.64 2.45 3.01 o -9 2 1 149.86 140.95 5.09 o -8 2 1 99.08 109.25 5.36 o -7 2 1 2.26 3.22 1.72 o -6 2 1 506.21 504.80 7.39 o -5 2 1 1498.33 1579.39 19.94 o -4 2 1 221.50 212.29 4.26 o -3 2 1 822.19 816.98 10.45 o -2 2 1 166.96 182.57 2.85 o -1 2 1 7745.61 7453.85 76.28 o 0 2 1 612.09 617.29 8.27 o 1 2 1 287.05 300.18 4.01 o 2 2 1 551.14 508.63 9.05 o 3 2 1 443.68 498.94 8.24 o 4 2 1 14.98 30.18 2.25 o 5 2 1 336.20 365.00 5.69 o 6 2 1 494.36 511.53 8.15 o 7 2 1 350.71 349.92 7.39 o 8 2 1 979.65 1051.54 20.09 o 9 2 1 55.53 59.65 4.81 o 10 2 1 4.95 3.04 3.84 o 11 2 1 7.90 14.74 5.35 o 12 2 1 73.00 63.48 11.16 o -13 3 1 75.68 26.14 14.52 o -12 3 1 206.41 227.24 17.37 o -11 3 1 29.76 28.69 6.55 o -10 3 1 1.07 -2.85 3.77 o -9 3 1 104.40 80.47 4.64 o -8 3 1 283.03 316.83 8.18 o -7 3 1 51.16 49.29 3.03 o -6 3 1 29.89 28.61 2.31 o -5 3 1 1268.90 1340.96 16.03 o -4 3 1 134.92 165.63 4.40 o -3 3 1 613.52 588.31 7.87 o -2 3 1 75.40 53.20 1.74 o -1 3 1 111.42 99.27 2.27 o 0 3 1 6.16 5.75 1.09 o 1 3 1 1603.93 1588.25 19.07 o 2 3 1 1098.25 1077.88 14.32 o 3 3 1 246.58 268.25 4.63 o 4 3 1 22.76 30.24 2.32 o 5 3 1 761.21 790.61 12.29 o 6 3 1 261.22 265.17 6.48 o 7 3 1 160.00 158.89 5.42 o 8 3 1 23.62 23.82 3.13 o 9 3 1 65.63 65.65 5.05 o 10 3 1 114.41 120.29 10.18 o 11 3 1 38.39 27.95 7.03 o 12 3 1 85.58 80.98 10.36 o -12 4 1 8.66 -0.31 7.93 o -11 4 1 63.75 59.97 8.07 o -10 4 1 297.76 306.77 14.51 o -9 4 1 283.05 277.70 10.72 o -8 4 1 200.18 197.74 6.47 o -7 4 1 141.91 134.97 6.22 o -6 4 1 275.38 283.95 7.55 o -5 4 1 22.52 18.40 2.37 o -4 4 1 575.66 582.98 9.32 o -3 4 1 1035.57 1028.99 16.19 o -2 4 1 113.98 103.39 2.92 o -1 4 1 1179.05 1211.04 13.31 o 0 4 1 1139.01 1220.08 15.34 o 1 4 1 89.40 78.50 2.99 o 2 4 1 106.39 105.51 3.14 o 3 4 1 334.80 343.11 7.43 o 4 4 1 3031.92 3187.98 38.14 o 5 4 1 6.13 2.82 2.08 o 6 4 1 667.42 661.67 14.33 o 7 4 1 503.34 496.74 15.09 o 8 4 1 614.20 624.37 19.89 o 9 4 1 31.33 42.84 5.05 o 10 4 1 105.34 104.55 7.92 o 11 4 1 46.29 37.34 17.60 o -11 5 1 299.38 287.36 21.71 o -10 5 1 12.82 22.34 6.26 o -9 5 1 1.36 0.99 4.67 o -8 5 1 128.69 127.78 7.80 o -7 5 1 89.49 96.86 5.72 o -6 5 1 475.54 498.36 12.20 o -5 5 1 0.46 -2.30 2.30 o -4 5 1 58.38 59.14 2.84 o -3 5 1 16.70 16.85 2.10 o -2 5 1 51.75 41.58 2.71 o -1 5 1 273.94 266.75 5.70 o 0 5 1 351.99 368.43 7.31 o 1 5 1 34.34 29.99 2.77 o 2 5 1 5.39 4.65 1.89 o 3 5 1 137.62 132.02 4.08 o 4 5 1 166.04 174.81 4.94 o 5 5 1 235.63 243.59 9.04 o 6 5 1 24.44 16.47 2.94 o 7 5 1 10.27 10.79 3.38 o 8 5 1 7.04 1.51 5.43 o 9 5 1 118.10 110.05 10.19 o 10 5 1 11.48 3.65 7.74 o -10 6 1 201.26 220.04 24.00 o -9 6 1 174.31 163.73 13.35 o -8 6 1 68.90 63.60 6.96 o -7 6 1 126.91 124.06 8.70 o -6 6 1 10.34 5.72 2.95 o -5 6 1 2121.53 2350.66 50.28 o -4 6 1 614.84 644.02 15.02 o -3 6 1 119.75 118.26 4.50 o -2 6 1 116.89 109.03 4.13 o -1 6 1 449.83 449.59 11.06 o 0 6 1 245.94 241.54 6.67 o 1 6 1 207.72 207.51 5.99 o 2 6 1 400.92 404.34 10.27 o 3 6 1 291.90 292.45 8.42 o 4 6 1 181.75 170.77 5.79 o 5 6 1 16.16 14.68 3.70 o 6 6 1 234.20 231.82 9.73 o 7 6 1 3.91 3.80 5.01 o 8 6 1 302.82 292.27 19.63 o 9 6 1 0.04 -6.84 6.84 o -8 7 1 49.68 42.31 7.43 o -7 7 1 29.27 35.32 8.85 o -6 7 1 11.64 5.25 5.22 o -5 7 1 8.80 1.82 3.77 o -4 7 1 136.47 119.71 7.65 o -3 7 1 0.82 1.84 2.44 o -2 7 1 3.96 4.83 2.88 o -1 7 1 0.09 0.86 3.13 o 0 7 1 0.90 -0.02 2.32 o 1 7 1 184.47 182.03 7.80 o 2 7 1 101.10 107.13 4.91 o 3 7 1 0.09 -2.96 2.96 o 4 7 1 2.61 -1.68 3.40 o 5 7 1 85.37 82.16 7.06 o 6 7 1 6.06 3.71 6.15 o 7 7 1 0.53 -8.55 8.55 o 8 7 1 1.51 2.98 10.22 o -6 8 1 32.02 47.01 13.22 o -5 8 1 18.75 14.72 9.43 o -4 8 1 37.88 50.80 8.37 o -3 8 1 34.13 34.75 6.86 o -2 8 1 304.46 321.26 13.16 o -1 8 1 19.00 16.77 5.60 o 0 8 1 138.16 139.56 9.92 o 1 8 1 169.60 168.20 15.21 o 2 8 1 42.23 50.47 9.51 o 3 8 1 609.51 644.94 26.67 o 4 8 1 1040.06 1114.06 45.97 o 5 8 1 16.83 7.50 9.25 o -1 9 1 15.07 40.09 16.31 o 0 9 1 15.55 -0.80 10.70 o 1 9 1 8.24 7.49 28.25 o -14 0 2 90.37 80.28 18.90 o -13 0 2 234.80 214.50 27.32 o -12 0 2 12.30 9.49 14.38 o -11 0 2 172.18 180.63 17.55 o -10 0 2 531.09 516.39 17.75 o -9 0 2 287.36 289.50 9.56 o -8 0 2 419.07 442.23 9.99 o -7 0 2 2405.14 2383.18 42.88 o -6 0 2 5482.72 5814.33 94.61 o -5 0 2 2840.46 2930.57 43.78 o -4 0 2 24.15 22.18 2.01 o -3 0 2 3197.51 3055.95 57.59 o -2 0 2 0.10 -0.75 0.75 o -1 0 2 450.58 364.80 7.57 o 0 0 2 126.40 154.28 3.93 o 1 0 2 571.36 535.92 9.28 o 2 0 2 7646.54 7133.61 122.37 o 3 0 2 10433.50 10204.67 159.01 o 4 0 2 77.80 91.85 3.66 o 5 0 2 1145.29 1195.85 16.05 o 6 0 2 43.25 51.06 3.25 o 7 0 2 5977.53 6114.72 98.15 o 8 0 2 1508.43 1592.84 39.03 o 9 0 2 26.60 20.66 3.74 o 10 0 2 220.77 224.75 10.29 o 11 0 2 130.85 105.83 15.95 o 12 0 2 146.94 103.82 21.87 o -13 1 2 7.11 -1.57 6.54 o -12 1 2 0.64 5.53 5.70 o -11 1 2 1.06 6.04 4.48 o -10 1 2 9.53 10.99 3.08 o -9 1 2 47.97 41.18 3.31 o -8 1 2 50.15 47.45 3.09 o -7 1 2 130.21 139.33 3.58 o -6 1 2 3.26 1.92 1.41 o -5 1 2 631.50 734.32 9.11 o -4 1 2 554.01 530.13 7.25 o -3 1 2 535.81 502.64 6.63 o -2 1 2 4.86 4.80 0.66 o -1 1 2 5058.93 4894.08 131.84 o 0 1 2 7140.02 6554.17 99.39 o 1 1 2 657.09 568.52 10.85 o 2 1 2 12.04 6.27 1.00 o 3 1 2 0.03 0.73 1.10 o 4 1 2 217.65 219.47 4.04 o 5 1 2 433.29 471.29 7.15 o 6 1 2 1323.74 1386.48 18.41 o 7 1 2 14.39 17.09 2.35 o 8 1 2 39.28 39.56 3.20 o 9 1 2 52.15 54.03 3.93 o 10 1 2 0.83 1.02 4.03 o 11 1 2 14.50 12.05 5.59 o 12 1 2 4.85 9.24 7.50 o -13 2 2 98.36 108.61 11.75 o -12 2 2 0.35 4.64 5.77 o -11 2 2 252.27 246.26 13.11 o -10 2 2 124.34 99.75 5.28 o -9 2 2 1728.50 1858.24 38.87 o -8 2 2 416.57 399.00 8.08 o -7 2 2 239.23 246.46 6.46 o -6 2 2 124.58 116.26 3.21 o -5 2 2 1388.92 1305.06 16.87 o -4 2 2 65.31 78.35 2.25 o -3 2 2 20.08 11.98 1.63 o -2 2 2 659.90 704.36 7.68 o -1 2 2 15283.30 14432.81 170.94 o 0 2 2 4950.20 4847.07 48.73 o 1 2 2 7778.98 7613.67 108.69 o 2 2 2 1763.34 1742.22 24.25 o 3 2 2 1892.18 1991.51 34.71 o 4 2 2 470.33 518.06 7.47 o 5 2 2 1388.06 1358.60 17.64 o 6 2 2 0.10 0.42 1.66 o 7 2 2 1.95 0.80 2.11 o 8 2 2 169.60 162.29 9.05 o 9 2 2 523.18 549.59 16.02 o 10 2 2 292.82 291.28 12.64 o 11 2 2 374.06 396.58 20.59 o 12 2 2 204.73 246.03 17.32 o -13 3 2 12.67 12.48 8.31 o -12 3 2 120.71 125.44 10.62 o -11 3 2 17.46 16.55 9.44 o -10 3 2 1385.32 1393.18 39.76 o -9 3 2 841.26 815.91 20.63 o -8 3 2 395.08 370.40 9.26 o -7 3 2 14.15 15.41 2.14 o -6 3 2 54.23 51.76 4.15 o -5 3 2 111.44 108.01 3.21 o -4 3 2 135.27 133.35 3.17 o -3 3 2 534.55 483.83 6.62 o -2 3 2 1019.60 977.41 10.17 o -1 3 2 1387.53 1392.68 14.03 o 0 3 2 613.72 611.51 7.78 o 1 3 2 512.11 494.24 7.20 o 2 3 2 1231.12 1210.88 15.44 o 3 3 2 30.19 32.08 2.17 o 4 3 2 483.47 510.91 9.10 o 5 3 2 211.23 220.42 6.34 o 6 3 2 150.08 155.50 4.92 o 7 3 2 277.36 289.37 7.98 o 8 3 2 26.08 19.33 3.33 o 9 3 2 10.58 16.51 6.38 o 10 3 2 58.96 43.68 8.55 o 11 3 2 79.60 100.33 10.31 o -12 4 2 3.06 -6.71 6.71 o -11 4 2 0.35 -9.34 9.34 o -10 4 2 251.73 261.62 12.33 o -9 4 2 8.67 9.27 4.10 o -8 4 2 132.41 137.69 4.99 o -7 4 2 213.60 206.30 6.89 o -6 4 2 80.42 69.69 3.37 o -5 4 2 857.19 876.66 14.42 o -4 4 2 129.48 138.45 3.45 o -3 4 2 1599.94 1674.04 20.45 o -2 4 2 75.03 93.00 2.47 o -1 4 2 4.28 0.95 1.86 o 0 4 2 498.13 535.51 7.29 o 1 4 2 0.13 -0.03 2.04 o 2 4 2 365.69 364.15 8.82 o 3 4 2 1162.07 1213.44 16.01 o 4 4 2 390.56 400.06 8.57 o 5 4 2 170.10 158.77 5.31 o 6 4 2 152.57 147.72 7.63 o 7 4 2 838.32 900.07 23.83 o 8 4 2 50.46 45.51 4.59 o 9 4 2 96.39 101.76 6.47 o 10 4 2 0.02 15.88 9.14 o 11 4 2 35.58 54.92 9.73 o -11 5 2 68.20 59.43 9.48 o -10 5 2 109.40 111.06 15.77 o -9 5 2 0.35 -5.02 5.02 o -8 5 2 295.07 298.74 11.04 o -7 5 2 44.87 41.61 3.50 o -6 5 2 711.58 727.05 17.29 o -5 5 2 241.35 252.88 7.21 o -4 5 2 647.31 697.80 12.64 o -3 5 2 8.81 7.25 1.46 o -2 5 2 83.13 78.26 2.69 o -1 5 2 679.87 721.73 12.55 o 0 5 2 26.32 14.33 2.74 o 1 5 2 18.34 20.67 1.82 o 2 5 2 258.69 247.67 6.02 o 3 5 2 351.32 368.40 7.67 o 4 5 2 123.56 113.00 3.94 o 5 5 2 28.16 20.89 2.94 o 6 5 2 561.71 592.13 15.62 o 7 5 2 0.44 1.64 3.54 o 8 5 2 3.55 3.19 4.56 o 9 5 2 49.37 41.54 7.48 o 10 5 2 29.71 36.00 8.33 o -10 6 2 0.20 -3.91 11.60 o -9 6 2 7.66 0.73 5.92 o -8 6 2 16.27 20.97 5.11 o -7 6 2 0.74 -1.72 6.62 o -6 6 2 89.52 95.88 4.34 o -5 6 2 1.71 2.26 2.46 o -4 6 2 28.32 26.88 2.76 o -3 6 2 34.19 30.95 2.65 o -2 6 2 0.03 0.75 2.89 o -1 6 2 124.49 113.10 4.39 o 0 6 2 1.47 0.74 1.95 o 1 6 2 59.20 54.04 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