#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/41/2014182.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_2014182_Fobs loop_ _publ_author_name '\,Seng\"ul, Abdurrahman' 'Karaday\?i, Nevzat' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; N,N'-Bis[1-(pyrazin-2-yl)ethylidene]hydrazine ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o507 _journal_page_last o508 _journal_volume 60 _journal_year 2004 _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 91.304 _cell_angle_gamma 90.000 _cell_length_a 4.4395 _cell_length_b 7.4724 _cell_length_c 17.9720 _exptl_crystal_F_000 252.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file hj1007Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SENGUL1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 70.13 _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 0 116.81 108.87 1.42 o 4 0 0 19.65 19.34 1.25 o 1 1 0 93.82 80.47 3.32 o 2 1 0 11.33 10.76 0.60 o 3 1 0 64.92 54.11 0.69 o 4 1 0 5.89 6.45 0.77 o 5 1 0 2.05 2.57 0.93 o 0 2 0 60.88 68.75 3.90 o 1 2 0 170.78 184.00 12.60 o 2 2 0 128.35 131.13 5.03 o 3 2 0 0.49 0.73 0.60 o 4 2 0 13.63 14.28 0.81 o 5 2 0 0.12 0.55 0.86 o 1 3 0 98.87 100.68 5.38 o 2 3 0 175.05 182.99 8.59 o 3 3 0 10.85 12.62 1.11 o 4 3 0 9.92 9.94 0.66 o 5 3 0 5.82 6.66 0.99 o 0 4 0 167.55 167.53 9.47 o 1 4 0 723.80 707.35 29.71 o 2 4 0 132.68 142.82 4.57 o 3 4 0 9.05 8.82 0.85 o 4 4 0 13.43 13.13 0.75 o 1 5 0 30.16 30.22 2.24 o 2 5 0 139.24 134.06 4.32 o 3 5 0 1.78 1.88 0.80 o 4 5 0 0.01 -0.27 0.95 o 0 6 0 1.63 1.28 0.90 o 1 6 0 124.11 123.06 8.45 o 2 6 0 34.01 36.25 1.01 o 3 6 0 0.14 -0.88 0.85 o 4 6 0 10.71 12.53 1.55 o 1 7 0 48.81 46.63 3.07 o 2 7 0 1.69 1.47 1.10 o 3 7 0 2.19 2.34 1.08 o 0 8 0 9.80 10.48 1.02 o 1 8 0 0.00 0.14 0.98 o 2 8 0 6.60 6.35 0.81 o 1 9 0 8.12 9.25 1.34 o -5 0 1 0.74 1.50 1.19 o -3 0 1 89.95 89.91 1.69 o -1 0 1 1893.54 1779.65 12.97 o 1 0 1 44.47 38.99 1.41 o 3 0 1 135.72 131.52 1.31 o 5 0 1 2.45 3.75 1.19 o -5 1 1 0.72 1.46 0.92 o -4 1 1 0.95 0.88 0.75 o -3 1 1 167.48 171.45 1.50 o -2 1 1 114.07 100.49 1.41 o -1 1 1 61.73 57.95 1.96 o 0 1 1 937.84 907.92 51.24 o 1 1 1 1841.43 1726.17 82.80 o 2 1 1 48.45 38.56 1.07 o 3 1 1 10.83 12.40 0.59 o 4 1 1 0.09 0.64 0.83 o 5 1 1 5.35 5.65 1.04 o -5 2 1 1.38 1.24 0.93 o -4 2 1 13.17 14.68 0.83 o -3 2 1 4.22 3.50 0.61 o -2 2 1 142.28 132.72 6.75 o -1 2 1 518.46 494.83 24.40 o 0 2 1 83.71 80.19 3.61 o 1 2 1 248.68 268.43 16.12 o 2 2 1 459.29 480.30 21.42 o 3 2 1 101.66 109.00 2.45 o 4 2 1 0.90 1.25 0.70 o 5 2 1 3.87 4.26 0.97 o -5 3 1 0.77 0.81 0.89 o -4 3 1 19.12 19.67 1.19 o -3 3 1 5.85 6.34 0.79 o -2 3 1 24.29 23.39 1.40 o -1 3 1 30.12 35.70 1.83 o 0 3 1 16.31 18.04 0.70 o 1 3 1 96.18 90.22 6.69 o 2 3 1 20.68 15.08 0.76 o 3 3 1 18.56 18.07 0.73 o 4 3 1 2.41 2.53 0.69 o 5 3 1 7.92 7.40 1.01 o -4 4 1 1.80 0.76 1.04 o -3 4 1 36.76 35.64 2.12 o -2 4 1 33.23 31.36 1.67 o -1 4 1 14.31 14.85 0.75 o 0 4 1 25.57 22.86 1.10 o 1 4 1 74.43 75.49 4.63 o 2 4 1 79.87 64.47 3.02 o 3 4 1 0.53 0.28 0.81 o 4 4 1 16.86 16.99 1.48 o -4 5 1 2.09 2.47 1.06 o -3 5 1 2.89 3.05 0.80 o -2 5 1 230.92 223.08 9.63 o -1 5 1 46.19 44.88 2.91 o 0 5 1 0.10 0.30 0.65 o 1 5 1 124.45 123.16 5.05 o 2 5 1 14.89 15.29 0.81 o 3 5 1 0.79 0.98 0.79 o 4 5 1 3.28 4.57 0.99 o -4 6 1 0.00 -0.06 1.01 o -3 6 1 37.92 39.91 2.74 o -2 6 1 18.92 20.03 0.81 o -1 6 1 5.10 4.90 0.66 o 0 6 1 12.56 11.02 0.93 o 1 6 1 421.19 417.36 22.29 o 2 6 1 14.24 13.65 0.72 o 3 6 1 1.31 0.48 0.84 o 4 6 1 1.20 0.13 1.12 o -3 7 1 0.02 0.16 0.89 o -2 7 1 4.79 5.45 0.77 o -1 7 1 38.30 38.41 3.36 o 0 7 1 38.98 39.11 3.30 o 1 7 1 0.86 1.76 0.73 o 2 7 1 29.91 31.77 0.92 o 3 7 1 1.71 2.79 1.13 o -2 8 1 7.03 7.61 1.33 o -1 8 1 0.50 0.41 0.89 o 0 8 1 4.05 4.04 1.12 o 1 8 1 0.59 0.64 0.88 o 2 8 1 8.02 7.50 0.87 o -1 9 1 4.22 4.82 1.13 o 0 9 1 0.18 0.40 0.84 o 1 9 1 0.25 0.49 1.02 o -4 0 2 20.16 18.37 1.22 o -2 0 2 400.53 334.30 5.50 o 0 0 2 695.63 728.99 5.87 o 2 0 2 2.15 2.10 0.69 o 4 0 2 9.48 11.41 1.26 o -5 1 2 0.28 0.54 1.03 o -4 1 2 23.58 22.68 0.84 o -3 1 2 154.47 157.51 1.60 o -2 1 2 48.33 54.87 0.88 o 0 1 2 3236.13 3153.66 83.21 o 1 1 2 294.68 267.74 13.13 o 2 1 2 181.38 173.74 2.76 o 3 1 2 13.04 13.92 0.64 o 4 1 2 0.20 0.46 0.75 o 5 1 2 1.53 0.70 1.20 o -5 2 2 0.10 0.34 1.06 o -4 2 2 0.00 0.03 0.71 o -3 2 2 26.20 26.84 0.69 o -2 2 2 17.30 17.05 0.80 o -1 2 2 799.40 812.14 15.15 o 0 2 2 770.83 742.40 38.25 o 1 2 2 44.76 47.52 3.63 o 2 2 2 549.23 569.19 22.64 o 3 2 2 115.82 113.05 3.66 o 4 2 2 0.18 0.22 0.65 o 5 2 2 5.98 6.67 1.08 o -5 3 2 0.23 0.58 0.90 o -4 3 2 2.23 3.17 0.78 o -3 3 2 41.13 38.06 2.79 o -2 3 2 109.23 112.26 5.11 o -1 3 2 2.00 2.24 0.57 o 0 3 2 845.82 802.97 35.60 o 1 3 2 33.42 38.55 2.89 o 2 3 2 29.03 26.96 1.48 o 3 3 2 6.67 6.65 0.72 o 4 3 2 6.39 7.61 0.76 o 5 3 2 0.25 0.51 0.90 o -4 4 2 1.87 2.68 0.93 o -3 4 2 36.72 34.81 2.30 o -2 4 2 0.52 0.03 0.77 o -1 4 2 25.54 29.20 1.66 o 0 4 2 3.91 4.55 0.64 o 1 4 2 193.26 201.85 12.69 o 2 4 2 0.27 0.30 0.52 o 3 4 2 0.85 1.30 0.67 o 4 4 2 0.01 0.70 0.69 o -4 5 2 0.00 0.99 1.17 o -3 5 2 12.27 12.75 0.98 o -2 5 2 697.39 657.08 22.48 o -1 5 2 5.28 5.13 0.67 o 0 5 2 73.10 71.01 5.18 o 1 5 2 14.06 10.96 0.89 o 2 5 2 66.94 64.62 3.03 o 3 5 2 2.19 2.65 0.85 o 4 5 2 5.72 4.85 0.92 o -4 6 2 1.07 1.34 1.58 o -3 6 2 5.36 5.19 0.93 o -2 6 2 17.46 17.71 0.82 o -1 6 2 22.98 23.97 2.23 o 0 6 2 23.75 24.86 2.24 o 1 6 2 204.26 211.93 13.78 o 2 6 2 4.00 2.11 0.65 o 3 6 2 17.86 17.07 0.91 o 4 6 2 52.60 56.60 3.53 o -3 7 2 0.01 0.21 1.00 o -2 7 2 3.96 3.81 0.91 o -1 7 2 5.90 7.21 0.89 o 0 7 2 12.22 11.68 0.97 o 1 7 2 6.48 6.83 1.01 o 2 7 2 14.54 15.90 1.36 o 3 7 2 1.25 0.93 0.86 o -2 8 2 2.64 2.03 0.96 o -1 8 2 8.16 7.66 0.83 o 0 8 2 48.12 47.47 7.24 o 1 8 2 1.02 2.00 0.99 o 2 8 2 3.48 3.77 0.96 o -1 9 2 15.14 19.29 1.17 o 0 9 2 0.01 0.69 0.90 o 1 9 2 1.15 1.52 1.02 o -5 0 3 0.26 -0.45 1.46 o -3 0 3 25.29 20.52 0.96 o 1 0 3 107.77 82.84 1.60 o 3 0 3 28.80 25.40 0.96 o 5 0 3 139.35 150.53 8.54 o -5 1 3 5.72 5.56 1.06 o -4 1 3 8.79 9.64 0.89 o -3 1 3 3.54 2.64 0.68 o -2 1 3 133.89 138.12 2.06 o -1 1 3 4918.70 4850.58 322.40 o 0 1 3 211.10 201.82 16.16 o 1 1 3 119.64 101.73 7.04 o 2 1 3 24.54 25.35 0.65 o 3 1 3 5.72 5.33 0.50 o 4 1 3 0.10 0.73 0.97 o 5 1 3 1.25 0.73 0.94 o -5 2 3 0.00 0.05 1.06 o -4 2 3 5.35 6.40 0.78 o -3 2 3 25.75 21.99 0.89 o -2 2 3 15.58 18.19 0.96 o -1 2 3 17.46 18.25 1.72 o 0 2 3 436.83 419.45 30.94 o 1 2 3 427.62 464.79 32.31 o 2 2 3 59.43 56.00 3.85 o 3 2 3 0.04 -0.27 0.54 o 4 2 3 0.52 0.70 0.59 o 5 2 3 2.27 2.11 0.96 o -5 3 3 0.13 0.33 1.07 o -4 3 3 13.51 14.02 0.70 o -3 3 3 20.61 22.54 1.43 o -2 3 3 23.42 25.08 1.07 o -1 3 3 237.60 241.46 13.49 o 0 3 3 1155.86 1197.42 60.27 o 1 3 3 318.39 338.15 26.65 o 2 3 3 30.89 34.97 3.63 o 3 3 3 158.05 153.42 8.73 o 4 3 3 13.93 12.01 0.85 o 5 3 3 0.97 0.79 0.79 o -4 4 3 0.83 1.55 1.35 o -3 4 3 122.21 131.60 2.11 o -2 4 3 0.08 0.51 0.74 o -1 4 3 15.17 12.68 0.80 o 0 4 3 20.31 22.89 1.48 o 1 4 3 96.91 114.13 6.43 o 2 4 3 17.35 24.05 1.55 o 3 4 3 3.67 4.75 0.74 o 4 4 3 32.75 32.59 1.40 o -4 5 3 3.45 2.90 1.04 o -3 5 3 7.98 10.33 1.27 o -2 5 3 2.15 2.38 0.85 o -1 5 3 1.36 1.90 0.68 o 0 5 3 27.15 29.32 1.47 o 1 5 3 170.30 165.35 9.09 o 2 5 3 2.64 2.20 0.71 o 3 5 3 10.85 10.38 1.02 o 4 5 3 2.72 1.88 1.04 o -4 6 3 0.00 0.98 1.57 o -3 6 3 0.84 -0.81 1.88 o -2 6 3 72.17 74.40 5.69 o -1 6 3 28.17 28.62 2.14 o 0 6 3 2.95 3.60 0.92 o 1 6 3 88.26 83.71 3.60 o 2 6 3 5.13 5.67 0.88 o 3 6 3 0.00 0.95 0.85 o 4 6 3 3.36 2.70 0.91 o -3 7 3 1.29 1.61 1.49 o -2 7 3 0.00 0.09 1.02 o -1 7 3 7.61 7.45 0.90 o 0 7 3 106.91 118.07 8.51 o 1 7 3 77.53 73.17 3.21 o 2 7 3 0.80 0.60 0.71 o 3 7 3 5.05 6.97 0.96 o -2 8 3 5.02 5.47 0.88 o -1 8 3 8.27 10.01 1.18 o 0 8 3 1.09 1.55 0.75 o 1 8 3 21.06 20.07 0.97 o 2 8 3 4.82 4.34 1.08 o 0 9 3 0.23 0.87 0.84 o -4 0 4 163.88 167.34 8.11 o -2 0 4 182.67 186.79 18.08 o 0 0 4 3277.75 3128.04 18.10 o 2 0 4 11.25 8.83 0.70 o 4 0 4 43.77 48.96 1.22 o -5 1 4 0.24 0.55 1.10 o -4 1 4 1.46 1.32 0.86 o -3 1 4 18.38 16.34 0.82 o -2 1 4 45.81 43.68 1.54 o -1 1 4 1736.31 1865.32 126.42 o 0 1 4 100.03 100.93 7.75 o 1 1 4 39.53 43.89 2.60 o 2 1 4 514.07 523.35 8.78 o 3 1 4 2.62 3.09 0.67 o 4 1 4 2.87 3.03 1.00 o 5 1 4 38.82 43.73 3.76 o -5 2 4 2.13 2.04 1.02 o -4 2 4 7.04 6.52 0.77 o -3 2 4 16.23 13.56 0.90 o -2 2 4 474.44 436.87 39.39 o -1 2 4 622.76 634.95 45.60 o 0 2 4 1.09 1.44 0.78 o 1 2 4 812.24 838.07 52.73 o 2 2 4 10.64 12.60 0.61 o 3 2 4 0.25 -0.26 0.76 o 4 2 4 1.19 1.62 0.67 o 5 2 4 0.37 0.57 0.88 o -5 3 4 0.02 0.57 0.99 o -4 3 4 0.56 1.34 0.77 o -3 3 4 70.82 71.64 1.50 o -2 3 4 259.87 263.02 27.48 o -1 3 4 0.34 0.23 0.74 o 0 3 4 87.81 92.60 7.01 o 1 3 4 218.01 282.78 21.94 o 2 3 4 13.71 16.70 2.10 o 3 3 4 32.16 32.99 2.15 o 4 3 4 9.26 8.43 0.77 o 5 3 4 1.07 1.27 0.85 o -4 4 4 4.46 4.80 0.96 o -3 4 4 277.69 283.32 26.98 o -2 4 4 29.75 31.65 2.32 o -1 4 4 86.62 86.28 3.53 o 0 4 4 204.35 231.05 14.25 o 1 4 4 16.42 15.76 1.15 o 2 4 4 46.82 50.53 2.82 o 3 4 4 1.79 2.79 0.75 o 4 4 4 6.83 4.67 0.70 o -4 5 4 8.82 10.42 1.77 o -3 5 4 13.68 14.15 0.92 o -2 5 4 0.29 -0.01 0.81 o -1 5 4 1.41 2.33 0.67 o 0 5 4 14.51 13.18 0.59 o 1 5 4 74.29 65.88 4.12 o 2 5 4 30.27 26.31 2.45 o 3 5 4 39.67 42.08 2.24 o 4 5 4 0.00 0.37 0.72 o -4 6 4 1.48 2.83 1.31 o -3 6 4 7.11 6.47 1.35 o -2 6 4 44.42 41.05 2.50 o -1 6 4 14.58 15.06 0.85 o 0 6 4 77.76 71.86 4.09 o 1 6 4 10.42 9.27 0.78 o 2 6 4 0.85 0.70 0.79 o 3 6 4 4.80 4.03 0.98 o 4 6 4 0.03 1.60 1.10 o -3 7 4 1.20 -0.58 2.08 o -2 7 4 2.30 1.94 1.03 o -1 7 4 1.58 0.93 0.91 o 0 7 4 186.79 188.07 11.34 o 1 7 4 6.48 6.01 0.82 o 2 7 4 0.17 0.41 0.72 o 3 7 4 8.01 9.00 1.10 o -2 8 4 9.03 11.81 1.16 o -1 8 4 0.79 0.78 0.90 o 0 8 4 0.87 1.78 0.99 o 1 8 4 0.16 0.50 0.90 o 2 8 4 0.28 -0.42 1.09 o 0 9 4 0.18 0.61 0.92 o -5 0 5 0.63 0.17 1.51 o -3 0 5 1.42 1.54 1.07 o -1 0 5 2856.03 3317.53 12.22 o 1 0 5 56.32 50.16 1.01 o 3 0 5 17.08 17.86 1.23 o 5 0 5 8.07 7.46 1.53 o -5 1 5 1.47 1.10 0.95 o -4 1 5 11.67 11.49 0.96 o -3 1 5 0.02 0.61 0.63 o -2 1 5 8.08 10.21 0.66 o -1 1 5 52.54 61.99 2.07 o 0 1 5 147.04 169.16 10.66 o 1 1 5 13.02 11.19 0.73 o 2 1 5 200.75 188.85 3.65 o 3 1 5 9.93 8.50 0.52 o 4 1 5 51.29 51.83 0.97 o 5 1 5 36.14 39.70 1.26 o -5 2 5 0.04 0.27 1.14 o -4 2 5 11.93 13.18 0.90 o -3 2 5 46.95 52.37 1.43 o -2 2 5 1437.44 1419.51 125.54 o -1 2 5 377.83 399.18 20.86 o 0 2 5 1.08 6.43 1.66 o 1 2 5 102.42 104.83 7.86 o 2 2 5 51.34 59.87 2.89 o 3 2 5 14.11 14.22 0.54 o 4 2 5 2.76 2.51 0.73 o 5 2 5 6.88 7.42 1.06 o -5 3 5 1.16 0.60 1.32 o -4 3 5 18.87 17.04 0.99 o -3 3 5 13.56 14.36 1.18 o -2 3 5 7.79 9.53 2.11 o -1 3 5 37.24 34.37 1.99 o 0 3 5 142.10 154.53 12.01 o 1 3 5 569.67 604.70 48.31 o 2 3 5 71.48 66.37 5.92 o 3 3 5 3.26 3.85 0.66 o 4 3 5 4.21 2.93 0.83 o -4 4 5 12.03 10.84 1.38 o -3 4 5 44.97 50.50 4.13 o -2 4 5 15.73 16.85 2.57 o -1 4 5 0.92 1.18 0.63 o 0 4 5 249.20 256.82 18.46 o 1 4 5 1.06 1.27 0.63 o 2 4 5 100.58 101.54 7.15 o 3 4 5 8.40 9.02 0.73 o 4 4 5 0.04 -0.22 0.74 o -4 5 5 2.65 2.27 1.20 o -3 5 5 82.02 82.89 7.43 o -2 5 5 29.30 31.71 5.06 o -1 5 5 1.41 1.75 0.75 o 0 5 5 77.18 78.10 4.87 o 1 5 5 0.47 0.47 0.57 o 2 5 5 11.95 14.03 1.12 o 3 5 5 158.73 151.47 8.74 o 4 5 5 1.68 2.06 0.74 o -3 6 5 16.19 14.15 2.22 o -2 6 5 0.02 0.64 0.87 o -1 6 5 5.62 5.10 1.18 o 0 6 5 6.39 10.00 0.89 o 1 6 5 13.05 13.58 0.75 o 2 6 5 0.02 0.04 0.78 o 3 6 5 45.93 47.88 2.43 o -3 7 5 2.55 2.02 2.21 o -2 7 5 0.51 0.64 0.82 o -1 7 5 35.42 37.52 3.51 o 0 7 5 103.55 101.91 6.66 o 1 7 5 2.57 2.06 0.83 o 2 7 5 8.16 9.94 0.97 o 3 7 5 13.84 15.46 0.93 o -2 8 5 13.19 14.65 1.48 o -1 8 5 23.28 22.93 2.12 o 0 8 5 1.14 1.76 0.82 o 1 8 5 33.67 32.24 1.78 o 2 8 5 0.01 -0.57 1.09 o -4 0 6 1.18 1.63 1.24 o -2 0 6 68.45 89.46 9.47 o 0 0 6 9.00 7.50 1.30 o 2 0 6 6.47 7.77 0.65 o 4 0 6 210.99 227.91 10.68 o -5 1 6 14.12 14.13 1.17 o -4 1 6 15.31 14.62 0.99 o -3 1 6 29.91 34.57 2.22 o -2 1 6 212.93 230.56 15.11 o -1 1 6 387.38 413.54 13.27 o 0 1 6 716.64 729.95 35.37 o 1 1 6 4.39 5.28 0.57 o 2 1 6 1.33 0.13 0.57 o 3 1 6 30.58 32.59 0.70 o 4 1 6 109.76 118.88 2.80 o 5 1 6 21.70 22.76 1.14 o -5 2 6 4.31 4.87 1.25 o -4 2 6 15.00 16.85 1.04 o -3 2 6 12.68 11.85 0.90 o -2 2 6 302.77 298.12 27.49 o -1 2 6 272.51 309.45 16.13 o 0 2 6 18.59 15.25 1.68 o 1 2 6 178.50 183.33 11.71 o 2 2 6 239.63 250.33 8.63 o 3 2 6 16.42 16.24 1.01 o 4 2 6 3.05 4.03 0.75 o 5 2 6 3.06 3.12 0.91 o -4 3 6 67.14 71.58 3.49 o -3 3 6 31.06 29.18 2.45 o -2 3 6 15.24 14.27 0.90 o -1 3 6 339.14 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