#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:25:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181234 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/12/2231238.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_2231238_Fobs loop_ _publ_author_name 'Liu, Pei-Jiang' 'Ma, Dong-Sheng' 'Zhang, Shuai' 'Hou, Guang-Feng' _publ_section_title ; 5-(4-Chlorobenzyl)-1H-tetrazole ; _journal_coeditor_code NG5199 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2088 _journal_volume 67 _journal_year 2011 _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 105.635 _cell_angle_gamma 90.000 _cell_length_a 14.6543 _cell_length_b 4.9321 _cell_length_c 12.6879 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file ng5199Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.91 _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 4011.96 3909.07 30.65 o 4 0 0 1628.94 1550.47 10.99 o 5 0 0 425.92 377.15 3.45 o 6 0 0 936.90 949.20 8.29 o 7 0 0 174.69 213.16 4.65 o 8 0 0 1749.44 1765.78 27.93 o 9 0 0 9.18 4.96 1.08 o 10 0 0 812.25 818.92 7.61 o 11 0 0 186.98 171.80 4.02 o 12 0 0 144.68 148.04 3.41 o 13 0 0 326.39 326.31 4.73 o 14 0 0 67.26 69.30 4.97 o 15 0 0 85.29 81.58 2.58 o 16 0 0 263.44 264.58 4.43 o 17 0 0 29.83 32.34 3.00 o 18 0 0 1.38 0.83 1.38 o 1 1 0 41.37 40.02 0.66 o 2 1 0 2849.87 2805.51 22.83 o 3 1 0 4024.70 3965.18 66.68 o 4 1 0 22.18 18.82 0.86 o 5 1 0 1.52 0.42 0.37 o 6 1 0 9.08 8.78 0.52 o 7 1 0 74.77 73.23 1.43 o 8 1 0 5.73 6.06 0.53 o 9 1 0 18.67 19.01 0.80 o 10 1 0 211.97 221.70 2.58 o 11 1 0 60.09 65.74 1.57 o 12 1 0 1.80 0.93 1.04 o 13 1 0 480.54 454.39 4.19 o 14 1 0 16.32 16.65 1.26 o 15 1 0 9.61 7.47 0.98 o 16 1 0 4.65 3.95 1.00 o 17 1 0 8.46 7.86 2.58 o 18 1 0 1.19 2.36 1.80 o 0 2 0 1042.27 1035.49 10.09 o 1 2 0 389.49 322.34 1.92 o 2 2 0 255.09 265.45 1.98 o 3 2 0 145.01 136.71 2.69 o 4 2 0 90.87 91.00 1.86 o 5 2 0 9.89 10.60 0.52 o 6 2 0 0.09 0.74 0.42 o 7 2 0 400.31 401.33 2.82 o 8 2 0 702.57 701.29 5.06 o 9 2 0 427.19 417.62 3.18 o 10 2 0 8.33 10.43 0.94 o 11 2 0 17.10 19.69 1.45 o 12 2 0 0.74 0.96 0.86 o 13 2 0 15.33 14.89 1.32 o 14 2 0 0.27 -0.43 0.62 o 15 2 0 1.35 0.44 1.58 o 16 2 0 4.40 3.61 1.82 o 17 2 0 18.08 14.72 3.37 o 1 3 0 75.82 80.31 1.22 o 2 3 0 679.57 687.01 4.78 o 3 3 0 209.12 206.17 2.39 o 4 3 0 488.88 483.94 4.02 o 5 3 0 317.26 315.28 2.79 o 6 3 0 645.59 607.42 4.69 o 7 3 0 84.84 90.38 1.60 o 8 3 0 3.96 2.55 0.53 o 9 3 0 91.03 87.91 2.81 o 10 3 0 22.11 21.15 2.43 o 11 3 0 59.28 53.09 3.24 o 12 3 0 86.61 86.51 4.96 o 13 3 0 52.27 62.95 7.24 o 14 3 0 95.74 96.95 3.64 o 15 3 0 3.73 5.22 2.14 o 16 3 0 48.78 52.05 18.56 o 0 4 0 355.73 358.23 6.17 o 1 4 0 5.60 4.21 0.74 o 2 4 0 40.39 42.70 3.14 o 3 4 0 1.46 1.82 1.07 o 4 4 0 71.02 62.21 2.46 o 5 4 0 16.70 17.46 1.56 o 6 4 0 53.90 53.34 1.90 o 7 4 0 7.11 9.21 1.32 o 8 4 0 47.36 56.45 3.31 o 9 4 0 0.09 0.78 0.70 o 10 4 0 36.47 153.93 15.23 o 11 4 0 29.84 33.86 4.60 o 12 4 0 4.18 1.44 1.88 o 13 4 0 10.26 11.48 2.57 o 14 4 0 101.70 112.60 4.49 o 1 5 0 57.65 62.54 3.52 o 2 5 0 34.60 32.85 3.63 o 3 5 0 248.24 250.68 5.13 o 4 5 0 0.79 2.33 1.50 o 5 5 0 455.77 441.08 5.27 o 6 5 0 0.84 0.92 0.97 o 7 5 0 76.18 74.00 2.07 o 8 5 0 0.81 1.45 1.71 o 9 5 0 7.81 9.56 2.47 o 10 5 0 3.18 6.01 2.58 o 11 5 0 28.02 34.90 4.32 o 0 6 0 41.90 42.43 6.66 o 1 6 0 11.90 13.13 2.01 o 2 6 0 3.65 2.91 1.51 o 3 6 0 2.64 3.57 1.67 o 4 6 0 6.87 5.91 1.70 o 5 6 0 0.06 -0.94 1.42 o 6 6 0 26.95 26.07 5.88 o -18 1 1 1.14 1.76 1.94 o -17 1 1 20.78 26.86 2.97 o -16 1 1 25.91 30.21 1.53 o -15 1 1 12.41 10.92 0.98 o -14 1 1 108.72 115.53 1.92 o -13 1 1 222.91 233.12 2.66 o -12 1 1 5.00 5.54 0.86 o -11 1 1 33.56 32.14 1.90 o -10 1 1 7.19 6.89 0.70 o -9 1 1 132.15 136.46 1.46 o -8 1 1 1647.77 1681.73 9.64 o -7 1 1 461.22 432.77 2.65 o -6 1 1 934.67 878.89 5.67 o -5 1 1 1548.61 1498.84 36.23 o -4 1 1 255.39 232.80 2.37 o -3 1 1 2.89 0.78 0.71 o -2 1 1 1356.38 1331.38 8.42 o -1 1 1 581.44 528.00 4.26 o 0 1 1 0.10 0.79 0.55 o 1 1 1 622.33 566.93 3.71 o 2 1 1 10419.40 10322.69 87.91 o 3 1 1 7619.59 7690.17 62.56 o 4 1 1 370.23 334.14 2.21 o 5 1 1 759.93 772.41 4.82 o 6 1 1 257.00 257.46 1.87 o 7 1 1 89.64 88.96 1.18 o 8 1 1 259.45 280.54 2.27 o 9 1 1 8.30 6.89 0.73 o 10 1 1 195.06 188.58 1.88 o 11 1 1 904.75 892.86 6.31 o 12 1 1 9.44 9.18 1.37 o 13 1 1 53.84 50.07 2.35 o 14 1 1 2.37 1.79 1.22 o 15 1 1 175.90 176.79 2.58 o 16 1 1 36.73 36.98 2.23 o 17 1 1 5.62 4.74 1.14 o -17 2 1 5.64 4.42 1.89 o -16 2 1 0.42 2.65 2.43 o -15 2 1 48.76 52.61 2.80 o -14 2 1 7.41 2.78 2.09 o -13 2 1 3.30 1.40 0.92 o -12 2 1 3.42 1.49 0.55 o -11 2 1 561.12 540.64 8.09 o -10 2 1 1184.60 1220.22 11.92 o -9 2 1 187.05 208.33 3.29 o -8 2 1 120.40 146.75 3.48 o -7 2 1 451.90 470.07 6.56 o -6 2 1 66.82 79.24 1.14 o -5 2 1 1598.38 1732.54 22.01 o -4 2 1 47.78 53.98 1.90 o -3 2 1 1293.47 1225.83 9.45 o -2 2 1 16.47 16.60 0.76 o -1 2 1 837.80 881.38 5.65 o 0 2 1 11.23 6.86 0.50 o 1 2 1 545.66 563.73 3.28 o 2 2 1 74.01 72.86 1.01 o 3 2 1 3785.48 4142.18 27.80 o 4 2 1 293.89 300.32 2.30 o 5 2 1 1465.38 1500.83 8.94 o 6 2 1 599.30 593.74 3.61 o 7 2 1 113.27 115.66 1.26 o 8 2 1 273.42 254.44 2.10 o 9 2 1 881.43 849.96 6.65 o 10 2 1 281.95 276.15 2.57 o 11 2 1 99.88 95.85 1.66 o 12 2 1 13.47 13.89 0.80 o 13 2 1 170.82 163.32 2.57 o 14 2 1 13.66 20.18 1.53 o 15 2 1 1.01 1.27 2.38 o 16 2 1 22.35 27.40 3.10 o 17 2 1 6.11 7.25 7.45 o -16 3 1 52.20 56.10 3.19 o -15 3 1 45.56 43.42 3.16 o -14 3 1 0.05 -0.78 2.09 o -13 3 1 58.54 57.20 3.15 o -12 3 1 21.71 19.74 3.28 o -11 3 1 106.31 101.78 3.68 o -10 3 1 365.48 355.55 5.38 o -9 3 1 314.97 287.03 5.16 o -8 3 1 0.04 0.84 1.02 o -7 3 1 1.20 1.55 0.80 o -6 3 1 226.39 225.13 2.80 o -5 3 1 329.32 323.52 3.25 o -4 3 1 42.31 54.40 1.52 o -3 3 1 971.60 1025.78 8.07 o -2 3 1 66.89 73.90 1.09 o -1 3 1 120.62 122.69 1.60 o 0 3 1 1247.47 1270.40 8.67 o 1 3 1 187.38 186.57 2.62 o 2 3 1 39.34 28.61 1.51 o 3 3 1 10.30 8.91 0.84 o 4 3 1 36.17 36.98 1.43 o 5 3 1 10.48 16.46 0.93 o 6 3 1 63.34 59.31 1.46 o 7 3 1 2.96 2.67 1.24 o 8 3 1 119.86 127.72 1.85 o 9 3 1 69.88 65.37 1.97 o 10 3 1 19.71 20.32 1.20 o 11 3 1 93.59 90.89 1.71 o 12 3 1 19.61 23.71 1.27 o 13 3 1 79.90 89.52 3.61 o 14 3 1 4.34 5.09 2.36 o 15 3 1 9.66 11.82 3.72 o -14 4 1 28.83 46.41 8.16 o -13 4 1 69.80 87.17 4.49 o -12 4 1 28.21 32.40 4.02 o -11 4 1 68.04 73.77 3.37 o -10 4 1 189.28 197.39 7.45 o -9 4 1 5.51 5.65 0.82 o -8 4 1 0.30 -0.03 0.39 o -7 4 1 54.83 53.71 1.84 o -6 4 1 82.86 87.55 1.92 o -5 4 1 8.40 8.12 1.13 o -4 4 1 6.86 7.89 1.57 o -3 4 1 724.09 694.26 9.28 o -2 4 1 351.95 358.23 7.04 o -1 4 1 262.70 265.63 2.87 o 0 4 1 280.18 269.29 2.97 o 1 4 1 25.26 22.37 1.15 o 2 4 1 1.03 1.34 0.57 o 3 4 1 28.82 24.46 3.33 o 4 4 1 0.14 0.96 0.79 o 5 4 1 102.88 103.12 1.87 o 6 4 1 131.47 131.56 2.50 o 7 4 1 63.36 62.46 1.53 o 8 4 1 166.69 171.57 3.56 o 9 4 1 31.60 29.43 3.50 o 10 4 1 111.14 110.67 3.94 o 11 4 1 42.45 44.81 5.43 o 12 4 1 8.37 10.92 3.12 o 13 4 1 17.78 23.56 3.64 o -10 5 1 22.64 23.13 5.88 o -9 5 1 24.37 30.58 4.90 o -8 5 1 10.30 7.22 2.87 o -7 5 1 2.35 2.81 1.02 o -6 5 1 3.78 3.29 1.00 o -5 5 1 3.53 3.70 1.34 o -4 5 1 3.95 5.11 1.15 o -3 5 1 0.88 0.62 0.98 o -2 5 1 4.90 3.84 1.20 o -1 5 1 2.05 3.41 1.30 o 0 5 1 47.17 46.68 1.60 o 1 5 1 49.25 49.29 3.72 o 2 5 1 141.87 141.50 5.34 o 3 5 1 30.74 36.07 6.45 o 4 5 1 26.20 28.40 2.07 o 5 5 1 34.24 30.96 2.48 o 6 5 1 35.20 33.90 2.01 o 7 5 1 9.10 8.36 1.53 o 8 5 1 25.67 27.11 2.91 o 9 5 1 15.79 18.74 2.94 o 10 5 1 1.21 1.89 2.66 o 11 5 1 21.18 26.20 4.43 o -6 6 1 5.87 6.86 4.90 o -5 6 1 0.04 -1.18 1.57 o -4 6 1 25.07 29.29 1.96 o -3 6 1 4.11 4.95 1.69 o -2 6 1 9.05 8.33 2.46 o -1 6 1 64.12 70.44 3.19 o 0 6 1 1.16 1.34 1.66 o 1 6 1 0.02 0.99 2.20 o 2 6 1 9.36 8.28 2.05 o 3 6 1 0.96 1.11 1.92 o 4 6 1 0.03 -0.18 1.66 o 5 6 1 9.08 10.12 2.29 o 6 6 1 14.36 17.64 5.68 o -18 0 2 0.56 -0.36 1.31 o -17 0 2 23.63 27.91 2.52 o -16 0 2 6.11 5.09 1.62 o -15 0 2 206.70 197.65 3.41 o -14 0 2 14.64 11.82 1.51 o -13 0 2 940.60 906.52 9.10 o -12 0 2 66.38 66.19 2.18 o -11 0 2 775.89 772.78 6.62 o -10 0 2 318.15 355.27 3.07 o -9 0 2 217.39 225.50 2.06 o -8 0 2 26.95 24.95 0.78 o -7 0 2 602.08 701.50 15.39 o -6 0 2 2965.06 3193.48 91.73 o -5 0 2 4161.04 4079.09 45.88 o -4 0 2 918.63 878.80 6.63 o -3 0 2 5180.10 5195.07 60.64 o -2 0 2 11985.75 11045.87 147.89 o -1 0 2 33.59 30.38 0.89 o 0 0 2 3248.75 3210.58 34.85 o 1 0 2 275.97 299.03 3.33 o 2 0 2 6.66 12.98 2.45 o 3 0 2 302.41 297.65 4.12 o 4 0 2 508.05 493.66 4.57 o 5 0 2 612.49 523.49 4.86 o 6 0 2 1264.89 1281.30 11.36 o 7 0 2 260.39 225.45 2.64 o 8 0 2 2353.10 2445.54 23.33 o 9 0 2 7.70 10.48 2.38 o 10 0 2 345.88 347.44 4.90 o 11 0 2 184.03 178.23 3.60 o 12 0 2 93.28 90.58 3.53 o 13 0 2 1545.58 1491.29 20.43 o 14 0 2 109.27 116.26 3.47 o 15 0 2 26.96 27.95 2.49 o 16 0 2 29.56 28.04 3.32 o 17 0 2 27.96 32.30 2.84 o -18 1 2 3.44 3.15 1.77 o -17 1 2 0.15 -0.41 2.70 o -16 1 2 26.45 30.40 1.39 o -15 1 2 6.86 4.90 0.80 o -14 1 2 6.42 4.92 0.84 o -13 1 2 128.71 137.24 1.73 o -12 1 2 57.16 57.60 0.91 o -11 1 2 13.07 18.16 0.87 o -10 1 2 8.34 9.99 0.57 o -9 1 2 39.90 46.57 0.89 o -8 1 2 1090.34 1108.79 6.66 o -7 1 2 103.17 123.75 1.90 o -6 1 2 544.90 553.81 4.09 o -5 1 2 121.21 129.51 1.30 o -4 1 2 1.73 2.29 0.79 o -3 1 2 108.86 108.08 1.07 o -2 1 2 1383.37 1430.35 11.09 o -1 1 2 451.80 452.70 3.42 o 0 1 2 9794.76 9842.71 93.05 o 1 1 2 0.14 0.88 0.77 o 2 1 2 22.85 19.72 0.95 o 3 1 2 1321.45 1362.03 9.03 o 4 1 2 5.46 6.12 0.83 o 5 1 2 1585.86 1714.46 10.55 o 6 1 2 4.70 5.04 0.69 o 7 1 2 160.85 164.94 1.89 o 8 1 2 281.21 284.12 2.53 o 9 1 2 43.26 48.71 1.24 o 10 1 2 298.78 297.98 2.95 o 11 1 2 318.86 309.89 2.95 o 12 1 2 13.75 13.05 1.18 o 13 1 2 0.39 0.14 1.05 o 14 1 2 0.34 0.13 0.97 o 15 1 2 1.74 1.30 1.37 o 16 1 2 26.08 23.42 3.71 o 17 1 2 0.01 0.94 1.19 o -17 2 2 0.29 0.80 1.74 o -16 2 2 1.02 0.66 2.38 o -15 2 2 0.13 0.49 1.80 o -14 2 2 27.42 31.31 2.06 o -13 2 2 38.76 41.82 3.68 o -12 2 2 33.22 40.83 5.56 o -11 2 2 293.30 308.00 15.21 o -10 2 2 144.64 144.05 6.90 o -9 2 2 15.54 17.84 1.78 o -8 2 2 71.24 71.88 2.89 o -7 2 2 1.31 1.81 0.54 o -6 2 2 224.05 238.23 3.36 o -5 2 2 764.45 736.47 4.67 o -4 2 2 443.26 435.68 4.28 o -3 2 2 254.32 221.76 1.56 o -2 2 2 185.11 172.10 1.48 o -1 2 2 241.70 226.37 1.88 o 0 2 2 155.79 146.27 1.85 o 1 2 2 64.27 68.95 1.26 o 2 2 2 0.29 0.52 0.58 o 3 2 2 87.24 103.39 1.73 o 4 2 2 532.75 519.46 4.16 o 5 2 2 1256.66 1161.84 9.13 o 6 2 2 802.27 809.08 5.26 o 7 2 2 29.81 26.14 0.94 o 8 2 2 27.97 28.80 1.12 o 9 2 2 0.04 0.24 0.71 o 10 2 2 1.53 1.58 0.83 o 11 2 2 15.94 17.33 2.36 o 12 2 2 9.23 9.59 0.95 o 13 2 2 40.19 41.30 1.41 o 14 2 2 47.84 50.39 1.86 o 15 2 2 29.01 28.89 1.76 o 16 2 2 28.00 33.83 3.01 o -16 3 2 1.33 1.42 2.13 o -15 3 2 1.49 4.04 2.56 o -14 3 2 1.14 0.02 1.65 o -13 3 2 12.40 9.97 2.90 o -12 3 2 1.68 1.74 2.67 o -11 3 2 51.82 50.33 2.75 o -10 3 2 14.22 23.68 4.47 o -9 3 2 186.66 192.27 4.29 o -8 3 2 1233.26 1211.26 12.60 o -7 3 2 383.93 388.20 2.82 o -6 3 2 15.02 15.86 0.78 o -5 3 2 65.62 83.42 1.60 o -4 3 2 55.96 60.69 1.71 o -3 3 2 323.72 332.70 2.51 o -2 3 2 7.47 7.80 0.65 o -1 3 2 378.76 380.31 2.82 o 0 3 2 526.27 508.49 3.56 o 1 3 2 1052.17 1069.70 6.91 o 2 3 2 22.27 21.34 0.96 o 3 3 2 312.60 304.54 2.21 o 4 3 2 24.50 18.06 0.76 o 5 3 2 461.66 467.70 3.30 o 6 3 2 57.17 56.30 1.61 o 7 3 2 77.33 71.89 2.11 o 8 3 2 400.07 385.94 4.16 o 9 3 2 103.54 102.62 3.15 o 10 3 2 26.20 28.54 1.44 o 11 3 2 235.14 231.97 2.91 o 12 3 2 27.94 28.42 2.69 o 13 3 2 29.60 33.00 3.48 o 14 3 2 44.17 49.39 3.89 o 15 3 2 4.04 3.66 2.71 o -14 4 2 1.04 1.86 2.85 o -13 4 2 6.80 5.00 3.05 o -12 4 2 4.68 9.02 4.51 o -11 4 2 27.27 31.20 2.90 o -9 4 2 6.32 9.21 3.53 o -8 4 2 5.65 5.77 0.90 o -7 4 2 71.94 71.89 1.61 o -6 4 2 622.72 595.48 11.29 o -5 4 2 79.96 72.36 1.67 o -4 4 2 178.39 171.30 2.44 o -3 4 2 421.73 421.83 3.96 o -2 4 2 318.39 318.60 3.20 o -1 4 2 146.15 138.38 2.67 o 0 4 2 78.39 81.78 1.59 o 1 4 2 112.97 109.46 1.59 o 2 4 2 158.33 149.75 1.82 o 3 4 2 571.83 552.49 4.15 o 4 4 2 135.10 136.86 1.48 o 5 4 2 178.21 174.04 2.43 o 6 4 2 158.12 140.29 2.62 o 7 4 2 25.41 23.70 1.45 o 8 4 2 35.36 32.24 4.50 o 9 4 2 45.32 36.71 3.40 o 10 4 2 7.49 4.71 1.21 o 11 4 2 40.04 38.85 3.86 o 12 4 2 18.13 21.40 3.62 o 13 4 2 0.21 -0.17 2.75 o -11 5 2 6.28 4.80 3.25 o -10 5 2 28.36 44.30 6.47 o -8 5 2 123.84 133.88 6.66 o -7 5 2 29.95 29.99 1.45 o -6 5 2 18.07 21.51 1.25 o -5 5 2 19.37 23.99 1.91 o -4 5 2 60.88 63.03 1.90 o -3 5 2 0.60 1.27 1.02 o -2 5 2 7.35 7.58 1.31 o -1 5 2 202.24 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