#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/27/2202723.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_2202723_Fobs loop_ _publ_author_name 'M\"uller, Thomas' 'Schrecke, Britta' 'Bolte, Michael' _publ_section_title ; 1,4-Bis(2,4,6-trimethylphenyl)-1,4-diazabuta-1,3-diene ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1820 _journal_page_last o1821 _journal_volume 59 _journal_year 2003 _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 108.650 _cell_angle_gamma 90.000 _cell_length_a 13.4860 _cell_length_b 4.4030 _cell_length_c 15.4350 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file lh6130Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' au6 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.27 _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 21.46 20.25 1.09 o 2 0 0 3030.97 2932.72 34.92 o 3 0 0 2.53 4.07 0.93 o 4 0 0 1.49 0.00 0.73 o 5 0 0 515.57 538.37 6.93 o 6 0 0 124.06 127.87 2.27 o 7 0 0 19.35 19.22 1.56 o 8 0 0 74.69 66.70 1.87 o 9 0 0 0.55 0.32 1.20 o 10 0 0 2.23 0.50 2.05 o 11 0 0 349.47 327.51 6.10 o 12 0 0 890.90 936.13 17.08 o 13 0 0 339.43 365.12 10.58 o 14 0 0 22.97 23.23 3.97 o 15 0 0 7.79 9.01 9.87 o 1 1 0 777.79 685.63 5.54 o 2 1 0 8060.02 7431.84 69.04 o 3 1 0 57.42 69.08 1.10 o 4 1 0 241.71 219.93 2.71 o 5 1 0 410.97 379.48 3.73 o 6 1 0 79.00 90.21 1.59 o 7 1 0 48.85 58.02 1.31 o 8 1 0 53.03 60.02 1.42 o 9 1 0 447.66 448.54 5.86 o 10 1 0 535.36 514.80 6.24 o 11 1 0 139.26 142.15 2.75 o 12 1 0 49.45 46.82 2.75 o 13 1 0 31.62 32.57 2.60 o 14 1 0 13.61 20.86 2.68 o 15 1 0 12.09 12.84 3.90 o 0 2 0 333.49 337.22 4.59 o 1 2 0 486.65 454.36 4.21 o 2 2 0 41.57 42.18 1.23 o 3 2 0 19.56 20.89 0.81 o 4 2 0 297.80 289.08 3.24 o 5 2 0 93.48 97.98 1.64 o 6 2 0 12.25 16.10 1.10 o 7 2 0 0.04 -0.14 1.24 o 8 2 0 385.90 377.15 5.40 o 9 2 0 25.12 27.39 1.67 o 10 2 0 157.68 162.39 3.15 o 11 2 0 147.63 150.41 3.03 o 12 2 0 0.89 -1.52 1.79 o 13 2 0 0.00 2.41 1.85 o 14 2 0 0.78 1.61 3.25 o 1 3 0 389.91 396.15 4.60 o 2 3 0 27.60 24.99 1.21 o 3 3 0 29.60 31.72 1.52 o 4 3 0 54.56 55.28 1.78 o 5 3 0 13.34 10.14 1.43 o 6 3 0 5.62 2.30 1.44 o 7 3 0 0.57 0.36 1.22 o 8 3 0 84.55 84.66 2.27 o 9 3 0 2.43 1.10 1.56 o 10 3 0 24.85 25.90 1.94 o 11 3 0 27.33 27.81 2.11 o 12 3 0 50.60 55.99 2.55 o 0 4 0 1.00 0.82 1.80 o 1 4 0 37.22 33.08 1.93 o 2 4 0 0.12 -1.58 1.58 o 3 4 0 50.64 46.60 2.08 o 4 4 0 23.28 23.23 2.01 o 5 4 0 0.29 2.09 1.71 o 6 4 0 13.21 16.79 2.11 o 7 4 0 0.99 2.96 2.18 o 8 4 0 24.29 20.67 2.40 o 9 4 0 21.46 26.22 2.60 o 10 4 0 16.70 20.99 6.96 o 1 5 0 1.46 -2.43 2.45 o 2 5 0 41.14 37.56 3.87 o 3 5 0 67.73 67.38 3.36 o 4 5 0 4.81 -2.20 2.24 o 5 5 0 0.53 2.34 7.45 o -15 1 1 21.68 24.67 2.88 o -14 1 1 58.10 67.59 3.29 o -13 1 1 244.50 232.65 4.40 o -12 1 1 6.21 5.09 2.16 o -11 1 1 115.47 116.34 2.34 o -10 1 1 87.41 87.40 1.99 o -9 1 1 98.33 91.11 1.79 o -8 1 1 4.30 6.69 1.73 o -7 1 1 10.94 9.74 0.86 o -6 1 1 33.43 40.05 0.95 o -5 1 1 63.99 66.68 1.15 o -4 1 1 82.07 64.81 1.45 o -3 1 1 1723.15 1651.31 14.34 o -2 1 1 87.72 74.34 1.04 o -1 1 1 6970.00 6206.40 54.51 o 0 1 1 1487.15 1301.22 11.13 o 1 1 1 578.99 568.25 5.04 o 2 1 1 223.19 204.60 2.30 o 3 1 1 334.06 333.97 3.31 o 4 1 1 5.55 4.53 0.59 o 5 1 1 30.02 23.92 0.80 o 6 1 1 325.82 330.85 3.27 o 7 1 1 75.27 73.57 1.40 o 8 1 1 5.17 4.00 1.00 o 9 1 1 108.27 110.76 2.27 o 10 1 1 25.63 26.10 1.71 o 11 1 1 138.76 135.66 2.71 o 12 1 1 132.31 133.72 3.30 o 13 1 1 0.00 1.47 2.23 o 14 1 1 3.54 7.43 2.57 o -14 2 1 8.53 13.29 5.26 o -13 2 1 4.54 1.64 2.05 o -12 2 1 7.88 5.30 1.82 o -11 2 1 30.66 31.01 1.91 o -10 2 1 37.24 34.93 1.81 o -9 2 1 133.44 125.75 2.35 o -8 2 1 10.69 10.37 1.98 o -7 2 1 4.37 6.65 1.09 o -6 2 1 0.22 -0.59 0.86 o -5 2 1 725.73 693.35 6.55 o -4 2 1 247.75 259.37 2.67 o -3 2 1 885.88 909.46 8.39 o -2 2 1 211.89 231.35 2.63 o -1 2 1 4.11 8.95 0.69 o 0 2 1 6.78 5.28 0.85 o 1 2 1 47.99 40.32 0.92 o 2 2 1 90.79 83.84 1.25 o 3 2 1 30.18 36.50 1.12 o 4 2 1 22.43 21.37 1.19 o 5 2 1 69.02 65.61 1.45 o 6 2 1 0.55 1.04 0.94 o 7 2 1 242.81 222.56 3.19 o 8 2 1 586.13 587.10 6.95 o 9 2 1 33.71 29.23 1.69 o 10 2 1 215.01 206.94 3.41 o 11 2 1 4.76 4.52 1.65 o 12 2 1 1.87 0.98 1.82 o 13 2 1 6.24 6.81 2.36 o -12 3 1 14.43 12.52 2.23 o -11 3 1 6.72 7.76 1.98 o -10 3 1 3.64 1.58 1.65 o -9 3 1 35.68 39.01 2.50 o -8 3 1 0.83 0.41 1.66 o -7 3 1 9.13 7.14 1.42 o -6 3 1 9.63 7.28 1.37 o -5 3 1 271.06 264.50 3.66 o -4 3 1 2.24 2.68 1.16 o -3 3 1 10.03 8.54 1.15 o -2 3 1 93.91 113.40 1.97 o -1 3 1 1.00 0.26 0.83 o 0 3 1 42.32 38.93 1.25 o 1 3 1 7.15 14.24 1.10 o 2 3 1 4.56 4.35 1.22 o 3 3 1 9.41 4.07 1.23 o 4 3 1 10.19 9.54 1.17 o 5 3 1 149.28 149.76 2.50 o 6 3 1 201.89 200.23 2.99 o 7 3 1 271.64 275.48 4.26 o 8 3 1 55.51 55.03 2.25 o 9 3 1 0.43 3.17 1.69 o 10 3 1 65.92 66.63 2.61 o 11 3 1 34.08 34.18 2.38 o 12 3 1 19.63 21.94 3.45 o -10 4 1 23.65 27.34 2.77 o -9 4 1 0.02 -0.33 2.29 o -8 4 1 34.48 35.64 2.66 o -7 4 1 0.03 2.72 1.96 o -6 4 1 19.71 15.90 1.98 o -5 4 1 0.18 0.55 1.54 o -4 4 1 13.79 11.04 1.84 o -3 4 1 52.61 52.31 2.51 o -2 4 1 31.70 29.59 1.96 o -1 4 1 0.02 0.26 1.43 o 0 4 1 100.59 110.25 2.81 o 1 4 1 0.79 0.30 1.61 o 2 4 1 133.03 123.19 2.67 o 3 4 1 23.71 25.70 1.86 o 4 4 1 106.16 100.35 2.83 o 5 4 1 0.01 -1.79 1.79 o 6 4 1 7.08 5.29 1.92 o 7 4 1 1.24 -2.16 2.16 o 8 4 1 4.03 -1.96 2.60 o 9 4 1 19.24 19.94 2.63 o -5 5 1 0.07 -0.05 3.32 o -4 5 1 20.49 25.38 2.89 o -3 5 1 12.82 11.42 2.41 o -2 5 1 14.74 17.15 2.76 o -1 5 1 0.05 0.61 2.73 o 0 5 1 0.50 1.76 2.57 o 1 5 1 2.07 5.69 2.44 o 2 5 1 22.58 28.38 3.12 o 3 5 1 0.15 -0.13 2.19 o 4 5 1 2.68 -2.53 2.53 o -15 0 2 0.36 0.21 5.67 o -14 0 2 661.15 663.17 22.55 o -13 0 2 22.18 23.59 2.56 o -12 0 2 584.68 550.13 17.07 o -11 0 2 23.79 21.25 2.16 o -10 0 2 71.81 67.97 3.07 o -9 0 2 164.43 144.32 3.74 o -8 0 2 16.01 17.70 1.29 o -7 0 2 2.60 0.00 0.95 o -6 0 2 32.01 27.55 1.21 o -5 0 2 186.49 206.71 3.23 o -4 0 2 3782.60 3707.04 40.71 o -3 0 2 120.25 121.37 1.81 o -2 0 2 8330.70 7766.35 91.90 o -1 0 2 3594.54 3285.88 42.55 o 0 0 2 2563.91 2378.38 28.38 o 1 0 2 288.12 300.07 3.94 o 2 0 2 53.56 51.69 1.20 o 3 0 2 518.05 503.79 10.64 o 4 0 2 427.60 447.16 12.32 o 5 0 2 453.09 538.50 10.27 o 6 0 2 881.42 942.07 18.13 o 7 0 2 692.88 685.02 8.83 o 8 0 2 70.73 73.57 1.97 o 9 0 2 3.89 4.46 1.74 o 10 0 2 87.77 82.18 2.84 o 11 0 2 78.64 78.55 4.77 o 12 0 2 1.37 0.92 3.38 o 13 0 2 7.24 -0.75 3.55 o 14 0 2 0.16 4.60 5.40 o -15 1 2 26.20 28.37 2.94 o -14 1 2 208.07 216.33 4.36 o -13 1 2 30.09 32.76 2.30 o -12 1 2 62.22 56.76 2.05 o -11 1 2 38.51 37.23 1.67 o -10 1 2 95.96 95.51 2.56 o -9 1 2 92.33 91.41 1.76 o -8 1 2 38.87 36.27 1.26 o -7 1 2 18.05 19.58 0.89 o -6 1 2 51.02 45.54 0.95 o -5 1 2 913.84 966.91 8.11 o -4 1 2 686.38 673.51 5.98 o -3 1 2 2656.69 2472.80 20.94 o -2 1 2 6745.65 6102.80 51.17 o -1 1 2 55.08 55.49 1.50 o 0 1 2 10.56 15.36 0.62 o 1 1 2 815.93 733.78 6.44 o 2 1 2 3.26 3.00 0.54 o 3 1 2 68.77 73.74 1.14 o 4 1 2 71.97 78.52 1.22 o 5 1 2 410.36 435.45 4.10 o 6 1 2 191.01 187.75 2.40 o 7 1 2 200.00 231.25 2.69 o 8 1 2 86.87 92.73 1.92 o 9 1 2 405.39 408.11 5.18 o 10 1 2 12.99 14.03 1.65 o 11 1 2 4.07 1.33 1.59 o 12 1 2 0.51 5.12 1.92 o 13 1 2 34.55 35.14 2.91 o 14 1 2 1.79 2.33 2.49 o -14 2 2 0.18 4.84 2.31 o -13 2 2 4.67 1.72 2.42 o -12 2 2 23.72 28.74 3.41 o -11 2 2 1.49 1.65 1.34 o -10 2 2 46.69 46.81 1.71 o -9 2 2 7.47 4.99 1.29 o -8 2 2 6.97 6.25 1.17 o -7 2 2 0.93 1.42 1.09 o -6 2 2 387.42 378.76 4.36 o -5 2 2 113.99 85.56 1.42 o -4 2 2 1843.15 1767.50 15.17 o -3 2 2 535.95 581.99 6.71 o -2 2 2 769.65 741.56 7.57 o -1 2 2 12.45 11.64 0.85 o 0 2 2 37.12 39.44 0.94 o 1 2 2 113.14 109.01 1.44 o 2 2 2 51.08 54.86 1.05 o 3 2 2 19.16 15.78 0.97 o 4 2 2 11.80 10.91 0.92 o 5 2 2 27.20 25.13 1.24 o 6 2 2 36.54 40.43 1.43 o 7 2 2 479.57 463.34 5.80 o 8 2 2 244.00 241.86 3.61 o 9 2 2 0.47 0.73 1.41 o 10 2 2 141.68 134.19 2.81 o 11 2 2 21.35 24.58 4.42 o 12 2 2 1.49 5.22 2.25 o 13 2 2 2.15 5.57 2.16 o -13 3 2 83.67 86.31 3.47 o -12 3 2 4.71 8.11 2.13 o -11 3 2 17.19 14.03 2.55 o -10 3 2 19.70 21.54 1.97 o -9 3 2 4.88 1.98 1.44 o -8 3 2 0.72 1.55 1.53 o -7 3 2 6.50 9.49 1.48 o -6 3 2 297.91 285.49 3.94 o -5 3 2 0.16 0.18 1.50 o -4 3 2 73.09 75.14 2.04 o -3 3 2 1.97 2.48 1.50 o -2 3 2 52.18 65.53 1.47 o -1 3 2 124.54 137.32 2.06 o 0 3 2 2.01 3.35 1.10 o 1 3 2 8.87 4.63 0.99 o 2 3 2 24.82 22.16 1.14 o 3 3 2 7.05 7.57 1.18 o 4 3 2 28.43 29.62 1.68 o 5 3 2 14.22 15.21 2.00 o 6 3 2 169.21 171.84 3.20 o 7 3 2 136.14 137.02 2.95 o 8 3 2 46.96 48.62 2.22 o 9 3 2 6.29 4.41 1.76 o 10 3 2 8.55 3.42 1.85 o 11 3 2 0.75 1.73 2.01 o 12 3 2 1.76 8.58 4.19 o -10 4 2 0.02 -0.79 2.29 o -9 4 2 0.01 -1.71 2.05 o -8 4 2 10.32 7.67 2.05 o -7 4 2 5.81 2.37 1.83 o -6 4 2 96.38 99.28 2.80 o -5 4 2 0.09 2.43 1.75 o -4 4 2 4.82 4.95 1.74 o -3 4 2 19.53 19.99 2.05 o -2 4 2 10.59 10.59 1.99 o -1 4 2 0.02 -1.65 1.65 o 0 4 2 6.22 2.91 1.46 o 1 4 2 14.06 15.93 1.78 o 2 4 2 1.12 -1.36 1.36 o 3 4 2 4.73 6.19 1.71 o 4 4 2 87.38 89.41 3.11 o 5 4 2 68.34 64.23 2.93 o 6 4 2 200.02 197.24 4.21 o 7 4 2 13.32 10.04 2.20 o 8 4 2 1.02 3.97 2.25 o 9 4 2 3.39 0.74 2.41 o -5 5 2 65.07 71.11 4.33 o -4 5 2 85.04 85.94 3.28 o -3 5 2 12.49 11.51 2.25 o -2 5 2 8.30 7.17 2.55 o -1 5 2 0.17 -2.74 2.74 o 0 5 2 7.10 9.81 2.59 o 1 5 2 12.79 9.25 2.69 o 2 5 2 11.36 10.03 2.52 o 3 5 2 23.66 25.93 3.15 o 4 5 2 0.01 -1.64 2.75 o -15 1 3 156.58 152.49 3.90 o -14 1 3 6.82 2.83 1.95 o -13 1 3 48.92 46.04 2.22 o -12 1 3 0.80 -1.47 1.47 o -11 1 3 10.85 8.64 2.18 o -10 1 3 0.08 -0.24 1.02 o -9 1 3 9.74 10.13 1.29 o -8 1 3 51.83 59.40 1.42 o -7 1 3 13.56 11.85 0.89 o -6 1 3 276.30 296.12 3.39 o -5 1 3 167.32 159.67 1.93 o -4 1 3 351.87 340.99 4.13 o -3 1 3 3563.46 3365.94 28.39 o -2 1 3 1467.18 1309.14 11.23 o -1 1 3 10.61 7.17 0.54 o 0 1 3 25.99 21.90 0.71 o 1 1 3 46.62 48.28 0.97 o 2 1 3 178.30 173.68 1.96 o 3 1 3 161.68 187.72 2.36 o 4 1 3 347.01 406.81 5.28 o 5 1 3 125.87 129.88 1.66 o 6 1 3 67.85 68.33 1.28 o 7 1 3 126.47 134.63 2.22 o 8 1 3 18.72 22.21 1.38 o 9 1 3 119.01 128.69 2.52 o 10 1 3 69.40 61.64 2.22 o 11 1 3 29.12 26.83 2.17 o 12 1 3 30.10 28.01 2.35 o 13 1 3 0.37 0.08 2.32 o 14 1 3 21.23 23.35 7.03 o -14 2 3 20.66 26.11 2.88 o -13 2 3 1.30 -1.16 1.91 o -12 2 3 1.98 2.92 1.59 o -11 2 3 15.72 16.85 1.68 o -10 2 3 6.17 8.09 1.55 o -9 2 3 165.81 168.99 3.07 o -8 2 3 87.76 84.15 2.03 o -7 2 3 55.81 53.87 1.59 o -6 2 3 206.87 204.27 2.55 o -5 2 3 832.33 798.30 7.14 o -4 2 3 1030.50 1055.64 9.25 o -3 2 3 106.86 104.53 1.52 o -2 2 3 344.25 337.71 4.52 o -1 2 3 29.45 31.84 1.05 o 0 2 3 86.44 85.52 1.32 o 1 2 3 1.14 2.23 0.71 o 2 2 3 35.78 54.72 1.11 o 3 2 3 384.24 354.26 3.86 o 4 2 3 467.83 463.98 5.37 o 5 2 3 40.15 41.67 1.62 o 6 2 3 239.27 250.56 3.32 o 7 2 3 10.07 12.34 1.35 o 8 2 3 254.19 248.47 3.74 o 9 2 3 49.17 50.68 2.97 o 10 2 3 9.70 14.03 2.27 o 11 2 3 1.53 1.96 1.76 o 12 2 3 0.05 2.65 2.22 o 13 2 3 3.46 10.06 2.53 o -13 3 3 10.63 4.36 2.41 o -12 3 3 16.13 22.70 2.50 o -11 3 3 13.32 16.63 2.00 o -10 3 3 26.74 26.66 1.95 o -9 3 3 21.02 19.86 1.75 o -8 3 3 18.35 17.33 1.65 o -7 3 3 698.20 671.25 7.83 o -6 3 3 190.72 186.11 3.03 o -5 3 3 137.27 137.50 2.49 o -4 3 3 1.11 0.63 1.18 o -3 3 3 1.99 3.14 1.07 o -2 3 3 120.12 111.04 1.83 o -1 3 3 0.27 2.58 0.90 o 0 3 3 57.66 59.06 1.60 o 1 3 3 27.50 26.18 1.23 o 2 3 3 76.53 81.17 1.82 o 3 3 3 69.70 68.44 2.35 o 4 3 3 263.01 276.17 4.13 o 5 3 3 361.25 349.37 5.29 o 6 3 3 466.49 482.01 7.03 o 7 3 3 0.61 1.26 1.71 o 8 3 3 3.49 4.51 2.14 o 9 3 3 15.41 10.41 1.95 o 10 3 3 4.06 6.53 2.05 o 11 3 3 0.14 -0.12 2.20 o -10 4 3 7.11 2.42 2.24 o -9 4 3 22.13 24.61 2.68 o -8 4 3 6.75 5.64 1.98 o -7 4 3 53.75 53.81 2.45 o -6 4 3 15.51 15.57 1.97 o -5 4 3 78.80 80.48 2.54 o -4 4 3 10.84 9.45 2.33 o -3 4 3 0.00 -1.74 1.74 o -2 4 3 0.33 -0.98 1.40 o -1 4 3 4.14 1.59 1.47 o 0 4 3 108.93 110.78 4.61 o 1 4 3 20.62 19.69 1.77 o 2 4 3 92.46 90.40 2.88 o 3 4 3 2.83 -0.89 1.63 o 4 4 3 48.97 54.20 4.34 o 5 4 3 13.24 18.11 2.59 o 6 4 3 4.15 4.29 2.03 o 7 4 3 26.89 28.99 2.57 o 8 4 3 12.06 13.23 3.79 o -5 5 3 6.63 6.25 2.62 o -4 5 3 3.28 3.71 2.37 o -3 5 3 2.17 3.71 2.24 o -2 5 3 6.45 3.16 2.65 o -1 5 3 0.22 -0.06 3.87 o 0 5 3 0.01 -2.45 2.45 o 1 5 3 8.70 3.45 2.39 o 2 5 3 26.10 22.03 3.31 o 3 5 3 42.88 38.83 4.14 o -16 0 4 16.58 12.34 8.64 o -15 0 4 27.16 27.51 3.70 o -14 0 4 47.45 41.43 3.08 o -13 0 4 64.18 61.48 3.02 o -12 0 4 5.72 5.93 2.54 o -11 0 4 19.76 18.75 2.15 o -10 0 4 28.89 29.77 2.33 o -9 0 4 115.61 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