#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/59/2235961.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_2235961_Fobs loop_ _publ_author_name 'Wang, Xiu-Guang' 'Li, Jian-Hui' 'Ding, Bin' 'Du, Gui-Xiang' _publ_section_title ; 1,4-Bis(4H-1,2,4-triazol-4-yl)benzene dihydrate ; _journal_coeditor_code RN2105 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2394 _journal_volume 68 _journal_year 2012 _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 99.748 _cell_angle_gamma 90.000 _cell_length_a 3.7090 _cell_length_b 15.6801 _cell_length_c 9.6054 _exptl_crystal_F_000 250.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file rn2105Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' N120516D in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 114.64 _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 0 929.56 912.32 14.91 o 4 0 0 28.78 25.95 3.46 o 1 1 0 2208.50 2137.99 21.40 o 2 1 0 934.37 947.09 6.84 o 3 1 0 64.87 62.03 2.72 o 4 1 0 7.76 7.98 1.86 o 2 2 0 790.02 777.13 6.61 o 3 2 0 37.68 36.01 3.46 o 4 2 0 32.77 29.43 2.59 o 1 3 0 27.10 26.49 1.06 o 2 3 0 39.90 51.52 0.91 o 4 3 0 0.53 -1.00 1.66 o 0 4 0 1889.14 1732.11 16.09 o 1 4 0 60.90 64.06 1.19 o 2 4 0 33.59 45.56 1.77 o 3 4 0 2.49 1.13 1.46 o 4 4 0 0.04 10.35 1.69 o 1 5 0 9.21 11.69 0.74 o 2 5 0 6.84 8.75 0.72 o 3 5 0 1.18 0.40 0.94 o 4 5 0 13.22 11.63 1.82 o 0 6 0 294.09 266.67 4.06 o 1 6 0 486.77 489.50 4.67 o 2 6 0 0.75 1.89 0.39 o 3 6 0 26.06 44.49 3.73 o 4 6 0 0.00 0.60 1.22 o 1 7 0 1.35 0.71 0.41 o 2 7 0 2.53 4.40 0.52 o 3 7 0 12.70 11.05 1.80 o 4 7 0 49.92 48.25 2.92 o 0 8 0 28.98 24.86 1.60 o 1 8 0 63.50 58.84 1.94 o 2 8 0 0.71 1.60 0.58 o 3 8 0 116.87 119.30 6.08 o 1 9 0 10.27 16.68 1.11 o 2 9 0 54.97 54.64 1.82 o 3 9 0 56.49 59.76 1.89 o 0 10 0 537.16 559.36 7.01 o 1 10 0 366.50 386.72 9.49 o 2 10 0 59.11 58.72 1.92 o 3 10 0 1.86 0.55 0.62 o 1 11 0 12.05 10.63 0.92 o 2 11 0 279.76 273.66 4.99 o 3 11 0 5.59 7.04 0.93 o 0 12 0 411.29 460.88 6.54 o 1 12 0 211.73 205.79 5.65 o 2 12 0 0.23 2.87 0.76 o 3 12 0 91.90 75.62 2.49 o 1 13 0 355.17 355.10 6.15 o 2 13 0 51.83 50.84 1.95 o 3 13 0 76.03 76.98 5.99 o 0 14 0 73.49 90.73 2.86 o 1 14 0 147.53 151.55 2.97 o 2 14 0 32.02 36.20 1.78 o 1 15 0 1.83 3.03 0.83 o 2 15 0 34.24 34.57 1.82 o 0 16 0 14.91 22.19 1.88 o 1 16 0 48.74 45.75 2.19 o 2 16 0 0.08 1.05 0.76 o 1 17 0 13.33 14.46 1.13 o 0 18 0 2.88 8.59 1.41 o 1 18 0 50.14 59.38 2.05 o -3 0 1 0.96 -0.40 1.20 o -1 0 1 12.55 13.63 0.73 o 1 0 1 13141.80 13072.71 256.88 o 3 0 1 744.32 744.28 14.91 o -4 1 1 39.78 39.66 2.87 o -3 1 1 1.20 2.38 0.98 o -2 1 1 140.23 145.70 2.19 o -1 1 1 3521.31 3243.59 24.40 o 1 1 1 522.75 495.46 3.73 o 2 1 1 6.34 9.99 0.51 o 3 1 1 167.42 182.41 4.56 o 4 1 1 43.15 42.32 3.06 o -4 2 1 0.23 -1.12 1.08 o -3 2 1 0.26 0.31 0.89 o -2 2 1 306.22 314.38 3.42 o -1 2 1 4114.70 4189.15 26.70 o 1 2 1 2955.42 2787.76 28.02 o 2 2 1 313.37 309.15 2.87 o 3 2 1 99.30 98.69 3.39 o 4 2 1 2.76 2.73 1.41 o -4 3 1 13.44 11.92 2.46 o -3 3 1 44.86 57.99 2.59 o -2 3 1 285.46 322.82 3.55 o 0 3 1 103.31 59.41 0.86 o 2 3 1 213.69 215.32 2.26 o 3 3 1 0.16 1.22 0.98 o 4 3 1 2.65 1.74 1.31 o -4 4 1 4.36 3.93 1.41 o -3 4 1 70.00 67.65 2.73 o -2 4 1 138.30 151.64 2.80 o -1 4 1 0.04 7.63 0.48 o 0 4 1 282.30 225.65 2.56 o 1 4 1 233.42 222.00 2.40 o 2 4 1 0.92 2.86 0.61 o 3 4 1 139.35 140.04 9.98 o 4 4 1 3.55 2.44 1.31 o -4 5 1 0.02 1.42 1.21 o -3 5 1 161.78 163.94 7.85 o -2 5 1 129.81 133.92 2.16 o -1 5 1 257.02 228.21 5.59 o 1 5 1 551.58 529.75 4.74 o 2 5 1 1.31 0.69 0.35 o 3 5 1 16.26 15.06 1.69 o 4 5 1 25.36 19.70 2.21 o -4 6 1 0.02 1.28 1.21 o -3 6 1 38.07 32.81 2.21 o -2 6 1 127.76 131.01 2.09 o -1 6 1 89.95 92.03 1.58 o 0 6 1 285.13 247.82 2.35 o 1 6 1 125.53 125.85 1.81 o 2 6 1 48.19 49.75 1.19 o 3 6 1 5.12 7.35 1.53 o 4 6 1 2.92 2.13 1.41 o -4 7 1 109.66 103.99 5.86 o -3 7 1 101.18 105.76 3.34 o -2 7 1 82.58 65.94 2.40 o -1 7 1 209.93 238.04 2.80 o 0 7 1 12.05 3.77 0.41 o 1 7 1 0.91 3.33 0.51 o 2 7 1 1.31 1.85 0.56 o 3 7 1 0.59 0.75 0.63 o -3 8 1 23.61 21.16 1.83 o -2 8 1 190.17 200.82 7.39 o -1 8 1 16.08 15.43 0.70 o 0 8 1 641.48 692.97 7.74 o 1 8 1 0.53 1.27 0.39 o 2 8 1 65.90 57.17 1.62 o 3 8 1 6.81 8.05 0.91 o -3 9 1 1.58 3.33 1.13 o -2 9 1 138.54 154.94 3.43 o -1 9 1 0.76 0.12 0.33 o 0 9 1 0.53 0.57 0.36 o 1 9 1 39.60 37.07 1.21 o 2 9 1 20.89 16.76 0.95 o 3 9 1 0.00 -0.39 0.61 o -3 10 1 46.33 46.13 2.12 o -2 10 1 4.30 5.25 0.98 o -1 10 1 64.58 71.61 1.71 o 0 10 1 44.11 44.95 1.16 o 1 10 1 312.14 315.29 4.96 o 2 10 1 168.64 182.33 3.51 o 3 10 1 7.91 7.10 1.06 o -3 11 1 176.15 187.23 8.76 o -2 11 1 31.98 34.54 1.88 o -1 11 1 71.53 67.57 2.30 o 0 11 1 52.65 53.89 1.36 o 1 11 1 83.96 89.03 1.83 o 2 11 1 3.67 2.68 0.74 o 3 11 1 58.99 60.29 3.79 o -3 12 1 3.13 2.70 0.77 o -2 12 1 210.47 212.45 4.45 o -1 12 1 15.21 17.63 1.18 o 0 12 1 1.94 4.15 1.11 o 1 12 1 286.55 295.13 3.75 o 2 12 1 179.28 186.30 3.66 o 3 12 1 32.56 30.42 1.82 o -3 13 1 1.01 4.64 0.96 o -2 13 1 8.11 12.26 1.93 o -1 13 1 29.51 32.49 2.29 o 0 13 1 655.29 639.13 6.01 o 1 13 1 104.89 108.85 4.08 o 2 13 1 21.18 15.22 1.31 o 3 13 1 0.12 -0.42 0.76 o -2 14 1 4.38 7.12 0.93 o -1 14 1 228.80 220.21 3.73 o 0 14 1 299.21 286.35 3.68 o 1 14 1 8.53 7.51 0.86 o 2 14 1 93.51 95.04 7.99 o -2 15 1 106.22 93.28 3.13 o -1 15 1 112.22 109.37 2.65 o 0 15 1 3.18 1.97 0.70 o 1 15 1 9.70 12.70 1.24 o 2 15 1 28.90 40.27 1.91 o -2 16 1 41.04 38.57 1.97 o -1 16 1 32.46 37.04 2.85 o 0 16 1 21.11 18.94 1.04 o 1 16 1 3.28 5.16 0.92 o 2 16 1 67.13 66.71 2.73 o -1 17 1 2.06 3.93 0.98 o 0 17 1 31.71 28.95 1.36 o 1 17 1 0.89 2.51 0.77 o -1 18 1 2.75 0.41 0.69 o 0 18 1 21.23 21.82 1.51 o 1 18 1 1.67 2.82 0.84 o -4 0 2 60.26 56.43 4.13 o -2 0 2 106.32 117.66 3.86 o 0 0 2 21.11 2.53 0.40 o 2 0 2 1243.36 1277.99 13.07 o 4 0 2 148.92 152.80 6.92 o -4 1 2 20.05 19.82 2.12 o -3 1 2 5.99 8.52 1.32 o -2 1 2 79.19 81.38 1.31 o -1 1 2 773.82 749.86 4.44 o 0 1 2 2063.16 1861.74 16.44 o 1 1 2 113.18 114.31 1.37 o 2 1 2 121.53 130.03 1.71 o 3 1 2 0.31 0.80 1.04 o 4 1 2 37.69 35.28 2.87 o -4 2 2 6.94 6.01 1.51 o -3 2 2 74.00 67.93 2.68 o -2 2 2 50.10 58.78 1.65 o -1 2 2 41.51 60.66 1.15 o 1 2 2 412.20 381.65 5.35 o 2 2 2 1607.01 1581.87 11.20 o 3 2 2 48.52 44.36 2.80 o 4 2 2 109.50 106.29 4.26 o -4 3 2 37.14 39.19 2.78 o -3 3 2 178.84 168.06 6.65 o -2 3 2 171.84 186.09 2.59 o -1 3 2 105.79 124.58 1.16 o 1 3 2 264.97 293.87 5.90 o 2 3 2 63.53 53.00 1.14 o 3 3 2 139.20 126.34 8.85 o 4 3 2 0.00 0.27 1.46 o -4 4 2 7.55 6.39 1.51 o -3 4 2 73.80 68.16 3.79 o -2 4 2 134.48 128.18 2.17 o -1 4 2 0.19 16.82 0.51 o 0 4 2 32.20 49.15 2.01 o 1 4 2 30.74 44.55 1.00 o 2 4 2 3.72 8.59 0.71 o 3 4 2 35.29 40.58 2.40 o 4 4 2 56.38 58.54 3.25 o -4 5 2 0.13 -1.62 1.08 o -3 5 2 1.46 7.15 1.21 o -2 5 2 539.30 549.44 8.25 o -1 5 2 11.76 11.85 1.56 o 0 5 2 0.13 11.43 0.44 o 1 5 2 266.51 260.12 5.28 o 2 5 2 75.89 87.37 1.62 o 3 5 2 6.37 5.42 1.32 o -4 6 2 124.68 123.14 6.92 o -3 6 2 73.67 68.13 2.68 o -2 6 2 4.48 10.45 0.86 o -1 6 2 10.35 14.30 0.59 o 0 6 2 771.25 764.52 8.13 o 1 6 2 40.03 45.65 1.26 o 2 6 2 32.86 42.34 1.20 o 3 6 2 24.11 28.44 1.37 o -4 7 2 19.44 16.05 2.02 o -3 7 2 204.19 196.53 4.42 o -2 7 2 162.24 166.23 3.29 o -1 7 2 866.92 948.79 6.40 o 0 7 2 296.90 294.40 2.41 o 1 7 2 0.69 6.26 0.56 o 2 7 2 5.12 3.62 0.88 o 3 7 2 11.07 9.21 1.00 o -3 8 2 33.69 32.83 2.16 o -2 8 2 1.09 3.42 0.78 o -1 8 2 141.79 147.22 1.59 o 0 8 2 408.77 402.14 3.53 o 1 8 2 573.99 578.19 5.50 o 2 8 2 2.20 3.15 0.55 o 3 8 2 59.88 61.19 3.85 o -3 9 2 0.03 0.92 1.73 o -2 9 2 24.22 18.86 1.41 o -1 9 2 65.29 63.29 1.58 o 0 9 2 28.26 25.63 1.02 o 1 9 2 59.05 68.61 2.59 o 2 9 2 0.60 0.74 0.55 o 3 9 2 23.85 23.47 1.39 o -3 10 2 83.24 73.16 2.82 o -2 10 2 13.89 9.70 0.97 o -1 10 2 53.25 48.55 1.32 o 0 10 2 35.35 34.82 0.98 o 1 10 2 7.66 11.06 0.81 o 2 10 2 154.31 161.73 2.98 o 3 10 2 1.37 1.56 0.77 o -3 11 2 61.61 61.90 1.91 o -2 11 2 240.39 242.36 4.61 o -1 11 2 0.91 1.07 0.48 o 0 11 2 31.70 25.94 1.42 o 1 11 2 20.60 20.11 1.66 o 2 11 2 0.00 0.43 0.66 o 3 11 2 1.31 0.66 0.79 o -3 12 2 0.59 0.71 0.64 o -2 12 2 59.25 57.76 2.33 o -1 12 2 49.95 55.89 1.54 o 0 12 2 63.94 60.46 1.39 o 1 12 2 3.40 3.81 0.63 o 2 12 2 77.46 80.35 2.39 o 3 12 2 8.22 3.67 1.08 o -3 13 2 17.88 17.07 1.65 o -2 13 2 44.50 45.13 3.26 o -1 13 2 3.85 4.66 1.29 o 0 13 2 0.39 3.43 0.62 o 1 13 2 152.91 154.52 2.67 o 2 13 2 11.02 9.02 1.12 o -2 14 2 11.04 6.02 1.53 o -1 14 2 130.72 133.51 3.26 o 0 14 2 70.78 63.41 1.96 o 1 14 2 119.98 104.38 2.24 o 2 14 2 19.59 15.29 2.99 o -2 15 2 0.47 4.71 1.18 o -1 15 2 127.58 116.33 2.50 o 0 15 2 210.09 196.33 2.90 o 1 15 2 81.62 74.44 1.98 o 2 15 2 3.47 5.12 0.98 o -2 16 2 93.12 95.11 3.39 o -1 16 2 74.58 79.46 3.07 o 0 16 2 0.07 0.78 0.62 o 1 16 2 26.52 31.44 1.45 o -1 17 2 0.08 1.90 1.04 o 0 17 2 11.49 13.71 1.44 o 1 17 2 0.01 -0.17 0.64 o 0 18 2 0.22 0.56 0.79 o -3 0 3 60.03 54.17 3.46 o -1 0 3 52.47 55.70 1.00 o 1 0 3 419.48 401.10 6.26 o -4 1 3 0.92 0.40 1.08 o -3 1 3 25.42 19.11 1.64 o -2 1 3 10.60 13.51 0.65 o -1 1 3 170.01 164.20 1.35 o 1 1 3 488.08 494.64 4.01 o 2 1 3 5.28 12.01 0.86 o 3 1 3 38.97 46.02 2.64 o -4 2 3 16.92 17.91 1.98 o -3 2 3 31.33 39.53 2.26 o -2 2 3 182.01 194.24 2.32 o -1 2 3 113.24 113.50 1.19 o 0 2 3 52.23 47.99 0.85 o 1 2 3 10.66 12.24 0.62 o 2 2 3 180.27 185.50 2.28 o 3 2 3 172.93 179.00 7.32 o -4 3 3 3.26 3.93 1.32 o -2 3 3 203.48 202.97 2.32 o -1 3 3 16.06 22.67 0.56 o 0 3 3 673.63 637.74 5.09 o 1 3 3 107.12 100.73 2.48 o 2 3 3 33.58 46.52 1.40 o 3 3 3 97.32 92.50 3.38 o -4 4 3 161.51 144.26 5.46 o -3 4 3 0.15 0.84 1.40 o -2 4 3 33.30 47.38 2.34 o -1 4 3 7.08 9.70 0.41 o 0 4 3 92.60 75.30 1.26 o 1 4 3 47.24 65.57 1.28 o 2 4 3 1.08 0.45 0.40 o 3 4 3 0.09 1.04 1.09 o -4 5 3 72.11 64.43 3.10 o -3 5 3 50.23 62.59 2.54 o -2 5 3 178.24 159.50 2.03 o -1 5 3 684.02 743.07 5.13 o 0 5 3 0.92 1.07 0.25 o 1 5 3 224.08 239.01 2.76 o 2 5 3 93.41 89.45 1.74 o 3 5 3 5.91 11.29 1.03 o -4 6 3 3.29 6.40 1.50 o -2 6 3 238.83 267.01 2.82 o -1 6 3 494.00 533.46 3.94 o 0 6 3 112.43 108.07 1.24 o 1 6 3 143.53 152.42 2.12 o 2 6 3 13.28 10.49 0.79 o -4 7 3 121.73 114.44 3.95 o -3 7 3 54.60 57.57 1.99 o -2 7 3 2.30 6.63 0.58 o -1 7 3 143.19 151.41 1.67 o 0 7 3 685.32 754.11 5.19 o 1 7 3 0.38 1.34 0.41 o 2 7 3 6.13 9.33 1.16 o 3 7 3 6.56 5.37 0.90 o -3 8 3 0.35 1.11 0.66 o -2 8 3 58.95 51.75 1.40 o -1 8 3 52.58 57.19 1.13 o 0 8 3 107.27 86.60 1.31 o 1 8 3 31.84 28.37 1.01 o 2 8 3 71.61 83.70 1.84 o 3 8 3 1.13 1.72 0.73 o -3 9 3 207.06 211.85 5.28 o -2 9 3 94.86 85.66 2.07 o -1 9 3 221.42 224.61 2.71 o 0 9 3 159.08 157.09 2.00 o 1 9 3 39.90 37.57 1.17 o 2 9 3 16.05 10.85 0.90 o 3 9 3 16.83 18.39 1.41 o -3 10 3 62.51 65.89 2.22 o -2 10 3 14.61 12.70 1.49 o -1 10 3 40.53 35.18 1.00 o 0 10 3 43.91 49.86 1.17 o 1 10 3 0.09 1.11 0.47 o 2 10 3 136.97 124.41 2.37 o 3 10 3 67.94 64.17 2.14 o -3 11 3 42.28 36.14 2.14 o -2 11 3 19.31 23.59 1.69 o -1 11 3 158.35 147.63 2.48 o 0 11 3 0.01 -0.02 0.39 o 1 11 3 1.56 2.83 0.59 o 2 11 3 25.38 19.15 1.17 o 3 11 3 45.76 41.78 2.11 o -3 12 3 93.35 92.77 4.26 o -2 12 3 9.57 15.47 1.50 o -1 12 3 56.71 63.73 1.70 o 0 12 3 46.84 48.13 1.30 o 1 12 3 115.45 107.15 2.35 o 2 12 3 24.83 20.55 1.50 o -3 13 3 32.50 40.99 3.19 o -2 13 3 31.11 34.28 1.93 o -1 13 3 143.72 145.26 2.70 o 0 13 3 13.39 9.59 0.75 o 1 13 3 20.86 17.21 1.09 o 2 13 3 46.00 42.91 1.91 o -2 14 3 5.77 10.12 1.36 o -1 14 3 59.38 48.87 1.70 o 0 14 3 109.70 100.90 2.15 o 1 14 3 2.23 1.66 0.64 o 2 14 3 4.31 3.65 0.98 o -2 15 3 18.66 13.74 1.66 o -1 15 3 3.90 11.80 1.09 o 0 15 3 6.01 7.09 1.01 o 1 15 3 116.16 123.82 4.35 o 2 15 3 84.10 92.42 3.33 o -2 16 3 23.42 26.15 2.17 o -1 16 3 93.70 92.93 2.38 o 0 16 3 9.55 7.71 1.33 o 1 16 3 56.57 51.96 5.72 o -1 17 3 42.10 45.94 1.84 o 0 17 3 13.48 15.50 1.53 o 1 17 3 14.97 14.95 1.50 o -4 0 4 0.47 0.88 1.40 o -2 0 4 181.93 165.53 3.33 o 0 0 4 80.72 119.12 3.46 o 2 0 4 5.10 0.98 0.80 o -4 1 4 9.54 9.03 1.11 o -3 1 4 2.37 5.16 0.78 o -2 1 4 193.84 183.17 2.04 o -1 1 4 206.48 197.39 1.75 o 0 1 4 295.52 298.60 3.29 o 1 1 4 186.01 213.13 2.28 o 2 1 4 151.67 153.72 2.11 o 3 1 4 68.78 71.47 3.10 o -4 2 4 25.99 22.71 1.56 o -3 2 4 32.68 39.55 1.56 o -2 2 4 1.46 6.50 0.49 o -1 2 4 0.83 4.13 0.31 o 0 2 4 42.32 53.50 0.99 o 1 2 4 89.29 86.34 1.53 o 2 2 4 5.11 9.03 0.67 o 3 2 4 76.05 86.65 8.25 o -4 3 4 8.58 10.10 1.20 o -3 3 4 45.96 47.31 1.66 o -2 3 4 79.16 80.61 1.34 o -1 3 4 156.39 166.87 1.63 o 0 3 4 3.19 3.75 0.48 o 1 3 4 205.47 214.35 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