#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/76/2207610.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_2207610_Fobs loop_ _publ_author_name 'Schmidt, Martin U.' 'Hu, Chunhua' 'Bats, Jan W.' 'K\"uhne, Jens' _publ_section_title ; 4-(2-Hydroxyethyl)-4H-1,2,4-triazole, an intermediate in the synthesis of iron--triazole spin-crossover compounds ; _journal_coeditor_code NC6057 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4343 _journal_page_last o4344 _journal_volume 61 _journal_year 2005 _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 108.565 _cell_angle_gamma 90.000 _cell_length_a 5.5894 _cell_length_b 14.4444 _cell_length_c 7.0125 _exptl_crystal_F_000 240.00 _reflns_d_resolution_high 0.7565 _[local]_cod_data_source_file nc6057Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HU1 P2(1)/c(14) 4-(2'-hydroxyethyl)-1,2,4-Triazole = hyetrz LT' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.01 _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 0 462.10 446.60 33.21 o 2 0 0 277.99 291.98 16.13 o 3 0 0 267.09 291.87 13.99 o 4 0 0 96.32 102.20 6.23 o 5 0 0 420.25 425.29 36.03 o 6 0 0 167.36 163.89 19.08 o 7 0 0 1.90 3.23 7.48 o 1 1 0 1031.93 951.07 36.67 o 2 1 0 134.24 135.06 5.05 o 3 1 0 27.60 33.46 0.99 o 4 1 0 440.64 441.99 22.00 o 5 1 0 31.08 32.90 2.81 o 6 1 0 1.52 0.71 1.33 o 0 2 0 73.26 73.50 5.54 o 1 2 0 59.12 57.73 1.97 o 2 2 0 757.01 784.38 28.38 o 3 2 0 85.26 96.25 3.26 o 4 2 0 30.09 31.24 1.07 o 5 2 0 5.81 4.41 1.49 o 6 2 0 1.75 1.30 1.29 o 1 3 0 3469.94 3201.89 111.34 o 2 3 0 642.64 648.84 24.33 o 3 3 0 483.82 530.70 19.27 o 4 3 0 162.90 156.98 5.46 o 5 3 0 0.00 -0.97 0.97 o 6 3 0 8.15 7.27 1.47 o 0 4 0 11238.93 10047.48 698.85 o 1 4 0 1181.50 1082.34 29.36 o 2 4 0 1.33 1.44 0.54 o 3 4 0 113.48 128.33 4.65 o 4 4 0 52.72 57.71 2.85 o 5 4 0 279.91 266.07 13.88 o 6 4 0 129.09 133.08 7.73 o 1 5 0 1168.07 1110.32 33.42 o 2 5 0 182.54 179.78 5.65 o 3 5 0 58.40 59.93 2.39 o 4 5 0 236.73 221.41 9.70 o 5 5 0 22.91 20.01 1.40 o 6 5 0 11.95 17.74 2.02 o 0 6 0 0.00 0.33 0.56 o 1 6 0 106.14 96.41 3.04 o 2 6 0 1261.52 1251.02 31.68 o 3 6 0 421.40 446.75 15.96 o 4 6 0 17.83 18.87 1.31 o 5 6 0 1.29 1.72 1.20 o 6 6 0 0.15 0.94 1.90 o 1 7 0 354.02 363.35 9.37 o 2 7 0 466.50 455.73 10.49 o 3 7 0 119.05 120.40 3.83 o 4 7 0 31.14 31.41 1.49 o 5 7 0 27.52 29.26 2.19 o 6 7 0 45.26 47.98 3.42 o 0 8 0 78.82 86.16 4.76 o 1 8 0 530.86 515.33 13.06 o 2 8 0 124.23 122.13 3.96 o 3 8 0 22.58 24.18 1.78 o 4 8 0 10.77 9.65 1.36 o 5 8 0 63.47 59.79 2.50 o 6 8 0 58.51 66.43 4.63 o 1 9 0 521.21 526.63 15.00 o 2 9 0 24.53 23.24 0.91 o 3 9 0 3.70 3.10 0.85 o 4 9 0 0.00 1.10 1.13 o 5 9 0 0.25 -0.69 1.41 o 6 9 0 21.15 13.70 5.40 o 0 10 0 107.81 110.22 4.44 o 1 10 0 4.22 4.76 0.63 o 2 10 0 126.11 132.38 4.82 o 3 10 0 561.33 544.10 13.20 o 4 10 0 4.01 4.46 1.03 o 5 10 0 8.85 10.92 1.44 o 1 11 0 7.23 7.34 0.72 o 2 11 0 64.74 60.49 3.11 o 3 11 0 1.03 1.99 0.94 o 4 11 0 8.85 8.17 1.36 o 5 11 0 9.69 11.91 1.77 o 0 12 0 8.16 9.84 1.34 o 1 12 0 81.42 79.44 3.34 o 2 12 0 20.68 19.87 1.44 o 3 12 0 10.16 7.86 1.15 o 4 12 0 6.41 3.30 1.24 o 5 12 0 0.09 -1.01 1.82 o 1 13 0 30.82 32.40 2.09 o 2 13 0 0.36 1.53 1.14 o 3 13 0 20.66 18.22 1.44 o 4 13 0 59.40 56.44 2.48 o 5 13 0 0.78 -0.79 1.94 o 0 14 0 15.58 17.22 1.95 o 1 14 0 18.69 18.30 1.27 o 2 14 0 6.32 2.73 1.31 o 3 14 0 209.04 215.82 6.55 o 4 14 0 21.47 21.95 2.50 o 1 15 0 37.84 39.10 2.05 o 2 15 0 3.33 3.54 1.21 o 3 15 0 9.22 5.32 1.40 o 4 15 0 0.00 -0.34 2.93 o 0 16 0 8.10 9.27 2.15 o 1 16 0 0.54 2.10 1.21 o 2 16 0 0.38 0.52 1.20 o 3 16 0 5.36 6.83 1.68 o 1 17 0 0.83 5.07 1.69 o 2 17 0 7.24 9.04 1.48 o 3 17 0 1.17 -0.66 2.23 o 0 18 0 4.29 7.68 3.84 o 1 18 0 9.48 7.92 2.13 o 2 18 0 21.62 21.24 3.39 o -7 1 1 75.41 74.04 9.63 o -6 1 1 12.61 9.64 1.48 o -5 1 1 13.81 14.84 1.62 o -4 1 1 134.60 153.26 4.90 o -3 1 1 0.01 0.07 0.38 o -2 1 1 133.76 151.10 5.89 o -1 1 1 3546.32 3212.49 134.17 o 0 1 1 287.95 267.98 12.61 o 1 1 1 146.11 163.40 2.94 o 2 1 1 5.95 4.26 0.45 o 3 1 1 30.58 28.34 1.10 o 4 1 1 151.23 157.35 8.25 o 5 1 1 45.16 45.43 2.07 o 6 1 1 42.30 32.10 3.00 o -7 2 1 7.46 8.48 2.28 o -6 2 1 34.70 41.07 4.17 o -5 2 1 182.91 185.27 9.34 o -4 2 1 286.13 281.25 12.11 o -3 2 1 1.33 2.05 0.50 o -2 2 1 10.53 9.76 0.46 o -1 2 1 412.36 427.56 23.29 o 0 2 1 262.24 223.55 8.70 o 1 2 1 670.03 619.70 13.60 o 2 2 1 877.46 887.01 24.96 o 3 2 1 356.02 373.14 13.41 o 4 2 1 13.06 13.81 1.07 o 5 2 1 190.23 182.58 7.21 o 6 2 1 7.61 8.17 1.69 o -7 3 1 29.80 28.73 3.21 o -6 3 1 37.52 36.91 2.89 o -5 3 1 0.03 0.09 1.35 o -4 3 1 125.53 132.15 7.79 o -3 3 1 33.83 38.46 1.72 o -2 3 1 1318.84 1323.41 51.37 o -1 3 1 4079.22 3614.37 121.22 o 0 3 1 764.91 684.42 24.74 o 1 3 1 2071.51 1898.06 64.04 o 2 3 1 134.32 135.36 3.22 o 3 3 1 33.85 37.72 1.84 o 4 3 1 311.86 310.80 11.98 o 5 3 1 38.37 37.93 1.94 o 6 3 1 7.42 8.03 2.49 o -7 4 1 0.20 -1.02 3.30 o -6 4 1 16.21 16.68 1.59 o -5 4 1 78.40 77.07 3.17 o -4 4 1 17.35 20.15 1.15 o -3 4 1 2.81 2.41 0.56 o -2 4 1 4.07 1.18 0.81 o -1 4 1 816.77 714.71 25.90 o 0 4 1 285.31 262.07 8.51 o 1 4 1 103.16 104.29 3.43 o 2 4 1 3.66 3.33 0.50 o 3 4 1 10.94 10.15 0.86 o 4 4 1 61.93 58.11 2.11 o 5 4 1 14.14 13.76 1.60 o 6 4 1 1.02 0.52 1.58 o -6 5 1 1.59 1.47 1.55 o -5 5 1 1.43 2.80 1.07 o -4 5 1 20.80 23.38 1.33 o -3 5 1 10.78 12.43 0.78 o -2 5 1 189.92 197.41 7.96 o -1 5 1 283.04 277.20 11.21 o 0 5 1 484.80 478.77 16.39 o 1 5 1 332.01 345.82 12.81 o 2 5 1 3.11 5.79 0.67 o 3 5 1 7.61 10.98 0.87 o 4 5 1 37.02 40.07 1.77 o 5 5 1 43.43 41.36 1.87 o 6 5 1 1.23 2.06 1.60 o -6 6 1 4.01 5.03 1.60 o -5 6 1 120.86 117.13 3.58 o -4 6 1 13.94 13.31 0.93 o -3 6 1 561.41 559.32 21.67 o -2 6 1 0.08 0.40 0.50 o -1 6 1 11.31 13.89 0.77 o 0 6 1 16.61 19.70 1.21 o 1 6 1 2.83 1.23 0.56 o 2 6 1 384.75 413.39 11.86 o 3 6 1 49.11 44.95 2.01 o 4 6 1 12.18 14.72 1.16 o 5 6 1 4.35 0.91 1.28 o 6 6 1 1.73 0.67 1.79 o -6 7 1 8.88 6.40 1.47 o -5 7 1 39.20 44.65 1.71 o -4 7 1 16.40 17.08 1.39 o -3 7 1 1.09 0.18 0.66 o -2 7 1 1270.59 1235.67 36.25 o -1 7 1 715.96 686.18 27.66 o 0 7 1 329.79 328.41 12.29 o 1 7 1 474.97 482.28 13.97 o 2 7 1 474.12 486.54 13.79 o 3 7 1 18.75 16.47 1.52 o 4 7 1 210.46 201.15 8.39 o 5 7 1 21.69 26.53 2.12 o 6 7 1 1.32 3.10 3.12 o -6 8 1 8.02 9.52 1.50 o -5 8 1 16.22 13.17 1.18 o -4 8 1 5.78 7.34 1.14 o -3 8 1 67.47 68.13 2.14 o -2 8 1 151.51 139.60 4.64 o -1 8 1 19.72 18.18 1.29 o 0 8 1 77.59 82.06 2.95 o 1 8 1 0.05 0.04 0.70 o 2 8 1 13.41 11.78 0.91 o 3 8 1 4.36 3.66 0.95 o 4 8 1 49.27 43.64 1.85 o 5 8 1 54.83 57.09 2.18 o 6 8 1 4.63 2.72 3.94 o -6 9 1 8.02 9.22 1.69 o -5 9 1 0.00 -0.35 1.30 o -4 9 1 309.36 311.44 11.92 o -3 9 1 0.37 0.29 0.72 o -2 9 1 404.87 395.53 16.07 o -1 9 1 3.63 6.80 0.73 o 0 9 1 4.99 5.31 0.71 o 1 9 1 303.23 309.56 9.55 o 2 9 1 0.05 -0.70 0.70 o 3 9 1 0.15 -0.63 0.83 o 4 9 1 6.98 9.29 1.34 o 5 9 1 3.47 2.06 1.61 o -6 10 1 0.41 1.95 2.52 o -5 10 1 14.63 14.15 1.88 o -4 10 1 1.62 0.97 1.27 o -3 10 1 519.13 493.46 13.05 o -2 10 1 0.02 0.97 0.71 o -1 10 1 33.45 37.65 1.36 o 0 10 1 14.68 14.49 0.70 o 1 10 1 106.52 106.63 2.32 o 2 10 1 134.66 133.02 3.70 o 3 10 1 0.02 0.20 1.68 o 4 10 1 16.80 16.88 1.55 o 5 10 1 7.24 10.78 1.82 o -5 11 1 33.80 37.62 1.79 o -4 11 1 49.88 49.78 2.61 o -3 11 1 15.67 14.35 1.16 o -2 11 1 84.33 93.74 3.43 o -1 11 1 35.94 37.99 1.55 o 0 11 1 31.56 27.89 1.01 o 1 11 1 20.09 22.32 1.35 o 2 11 1 235.23 238.36 6.97 o 3 11 1 18.88 14.84 1.29 o 4 11 1 27.02 25.05 2.43 o 5 11 1 8.48 12.15 2.67 o -5 12 1 16.44 18.81 1.97 o -4 12 1 0.73 -1.34 1.43 o -3 12 1 164.42 165.70 7.20 o -2 12 1 148.41 155.34 5.70 o -1 12 1 354.18 346.94 14.04 o 0 12 1 42.30 42.15 2.16 o 1 12 1 64.11 59.81 2.22 o 2 12 1 12.51 12.10 1.69 o 3 12 1 22.99 22.43 1.51 o 4 12 1 0.02 -1.34 1.34 o 5 12 1 38.80 38.45 2.88 o -5 13 1 17.02 23.20 3.10 o -4 13 1 170.57 158.95 5.87 o -3 13 1 0.01 0.39 1.21 o -2 13 1 86.16 83.29 4.10 o -1 13 1 2.65 1.80 1.01 o 0 13 1 61.63 55.88 2.60 o 1 13 1 131.61 131.03 4.20 o 2 13 1 11.85 13.77 1.20 o 3 13 1 12.69 14.53 1.40 o 4 13 1 2.26 3.51 1.78 o -4 14 1 8.71 7.94 2.10 o -3 14 1 17.68 20.28 1.64 o -2 14 1 7.85 7.68 1.24 o -1 14 1 9.32 8.28 1.24 o 0 14 1 0.02 -1.12 1.12 o 1 14 1 13.87 16.92 1.40 o 2 14 1 45.58 47.16 1.82 o 3 14 1 0.04 -1.32 1.32 o 4 14 1 0.03 1.27 2.88 o -4 15 1 80.71 73.37 3.62 o -3 15 1 19.15 18.65 1.87 o -2 15 1 36.50 32.98 1.81 o -1 15 1 3.18 1.79 1.33 o 0 15 1 133.24 120.83 4.64 o 1 15 1 11.68 10.32 1.18 o 2 15 1 24.63 25.40 1.72 o 3 15 1 3.13 -0.06 2.43 o 4 15 1 0.30 0.57 2.36 o -4 16 1 9.89 13.59 7.00 o -3 16 1 36.69 37.41 2.30 o -2 16 1 62.03 59.20 3.70 o -1 16 1 132.63 134.40 5.55 o 0 16 1 42.40 43.02 2.66 o 1 16 1 14.27 13.71 1.95 o 2 16 1 1.16 3.54 1.71 o 3 16 1 9.33 5.56 2.10 o -3 17 1 0.02 2.08 2.79 o -2 17 1 8.09 6.96 1.98 o -1 17 1 3.15 2.79 1.40 o 0 17 1 9.96 13.15 1.74 o 1 17 1 32.89 34.48 3.59 o 2 17 1 31.61 31.60 2.04 o -2 18 1 12.37 10.57 2.91 o -1 18 1 26.81 31.88 3.15 o 0 18 1 13.02 7.92 2.26 o 1 18 1 1.19 1.90 2.40 o -7 0 2 0.27 -0.63 3.41 o -6 0 2 158.71 164.51 9.15 o -5 0 2 1.98 2.51 2.03 o -4 0 2 72.61 79.09 1.80 o -3 0 2 1836.82 1998.44 102.59 o -2 0 2 534.18 550.69 25.96 o -1 0 2 746.36 710.84 14.59 o 0 0 2 4145.00 3960.33 213.21 o 1 0 2 22.59 25.02 0.74 o 2 0 2 234.68 247.38 5.55 o 3 0 2 150.40 154.29 5.35 o 4 0 2 6.02 6.29 2.21 o 5 0 2 118.49 123.92 12.57 o 6 0 2 72.08 70.46 21.77 o -7 1 2 85.89 79.37 9.79 o -6 1 2 12.86 15.76 2.11 o -5 1 2 276.77 277.14 15.68 o -4 1 2 1.95 2.05 0.66 o -3 1 2 1.28 0.07 0.49 o -2 1 2 11.36 11.07 0.63 o -1 1 2 65.40 60.23 1.92 o 0 1 2 1.47 1.51 0.52 o 1 1 2 396.54 395.28 7.62 o 2 1 2 0.82 2.19 0.62 o 3 1 2 1.01 -0.19 0.58 o 4 1 2 186.00 173.65 6.42 o 5 1 2 15.54 12.35 1.98 o 6 1 2 1.94 0.34 1.76 o -7 2 2 0.57 -0.08 2.31 o -6 2 2 24.63 26.54 2.98 o -5 2 2 36.97 40.51 2.08 o -4 2 2 229.95 249.80 7.80 o -3 2 2 4.15 4.46 0.43 o -2 2 2 276.29 277.11 7.54 o -1 2 2 63.61 60.47 1.71 o 0 2 2 187.67 191.36 8.26 o 1 2 2 45.23 48.54 1.07 o 2 2 2 14.71 16.42 0.98 o 3 2 2 20.07 21.76 0.88 o 4 2 2 9.76 9.81 1.58 o 5 2 2 0.36 -1.19 1.19 o 6 2 2 3.78 3.60 2.06 o -7 3 2 71.65 69.49 7.61 o -6 3 2 14.15 14.94 2.64 o -5 3 2 402.91 396.58 13.00 o -4 3 2 144.60 154.99 7.01 o -3 3 2 382.31 391.07 14.73 o -2 3 2 5.25 5.41 0.42 o -1 3 2 223.70 214.74 8.91 o 0 3 2 156.00 167.80 4.43 o 1 3 2 223.50 227.87 5.47 o 2 3 2 6.02 5.04 0.77 o 3 3 2 8.43 7.16 0.78 o 4 3 2 67.12 60.98 2.32 o 5 3 2 15.07 18.70 1.80 o 6 3 2 12.98 13.94 2.17 o -7 4 2 10.98 8.64 2.70 o -6 4 2 21.43 23.42 1.79 o -5 4 2 7.93 8.96 1.52 o -4 4 2 5.27 7.12 1.26 o -3 4 2 714.50 760.09 33.78 o -2 4 2 2.91 4.29 0.72 o -1 4 2 231.93 218.22 10.74 o 0 4 2 656.20 642.69 22.82 o 1 4 2 9.69 7.80 0.69 o 2 4 2 37.23 35.23 1.45 o 3 4 2 118.21 128.59 3.73 o 4 4 2 8.37 8.88 1.12 o 5 4 2 47.55 47.18 4.79 o 6 4 2 19.59 18.90 2.32 o -7 5 2 7.02 5.02 2.68 o -6 5 2 0.76 0.33 1.11 o -5 5 2 2.31 1.65 1.02 o -4 5 2 65.22 64.72 2.68 o -3 5 2 249.70 259.30 12.12 o -2 5 2 120.03 122.64 6.09 o -1 5 2 397.37 365.69 15.12 o 0 5 2 0.19 -0.01 0.53 o 1 5 2 423.51 412.42 17.30 o 2 5 2 5.46 5.99 0.62 o 3 5 2 52.06 53.27 2.79 o 4 5 2 82.21 78.11 3.63 o 5 5 2 91.91 86.47 3.71 o 6 5 2 37.67 44.78 3.46 o -6 6 2 76.34 79.71 3.55 o -5 6 2 83.19 85.81 2.68 o -4 6 2 389.32 387.89 17.00 o -3 6 2 18.12 19.61 1.42 o -2 6 2 138.11 129.65 6.59 o -1 6 2 1.81 1.49 0.43 o 0 6 2 394.74 392.81 10.88 o 1 6 2 63.12 59.18 2.62 o 2 6 2 38.54 37.73 1.20 o 3 6 2 82.11 76.86 2.59 o 4 6 2 16.18 18.13 1.61 o 5 6 2 0.74 2.55 2.94 o -6 7 2 1.75 3.24 1.47 o -5 7 2 42.49 39.41 2.36 o -4 7 2 235.59 228.74 8.28 o -3 7 2 0.75 2.31 0.69 o -2 7 2 1.84 1.69 0.75 o -1 7 2 11.14 13.20 0.70 o 0 7 2 377.33 373.13 11.26 o 1 7 2 25.04 27.44 1.24 o 2 7 2 9.77 11.47 0.83 o 3 7 2 82.92 81.88 2.13 o 4 7 2 0.11 1.25 1.42 o 5 7 2 5.13 7.25 1.83 o -6 8 2 17.89 18.54 1.85 o -5 8 2 7.82 9.85 1.32 o -4 8 2 29.20 29.62 1.56 o -3 8 2 65.11 69.05 2.50 o -2 8 2 210.67 205.83 11.86 o -1 8 2 1.05 1.37 0.59 o 0 8 2 21.25 21.48 0.98 o 1 8 2 34.11 36.58 1.14 o 2 8 2 29.37 30.07 1.44 o 3 8 2 80.07 79.99 2.61 o 4 8 2 49.68 45.49 1.93 o 5 8 2 0.01 -1.52 1.52 o -6 9 2 0.17 1.07 1.55 o -5 9 2 6.87 4.06 1.64 o -4 9 2 14.62 15.61 1.14 o -3 9 2 30.56 32.34 2.01 o -2 9 2 258.06 248.74 10.29 o -1 9 2 83.79 84.06 3.33 o 0 9 2 0.04 0.45 0.73 o 1 9 2 108.69 109.87 3.55 o 2 9 2 0.06 2.06 0.90 o 3 9 2 61.77 63.49 2.86 o 4 9 2 0.60 0.03 1.25 o 5 9 2 3.41 1.76 1.67 o -6 10 2 39.95 43.55 5.94 o -5 10 2 9.37 6.61 1.28 o -4 10 2 9.39 7.03 1.47 o -3 10 2 3.20 2.04 1.01 o -2 10 2 12.99 14.52 1.39 o -1 10 2 36.15 37.85 1.89 o 0 10 2 276.01 279.84 8.51 o 1 10 2 3.48 3.71 0.94 o 2 10 2 14.69 12.34 1.13 o 3 10 2 98.62 93.82 2.50 o 4 10 2 9.14 9.57 1.86 o 5 10 2 1.04 3.69 1.97 o -6 11 2 12.40 10.84 4.84 o -5 11 2 0.01 -1.30 1.30 o -4 11 2 106.25 100.88 3.69 o -3 11 2 111.28 106.10 2.59 o -2 11 2 0.11 1.61 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