#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/82/2228243.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228243_Fobs loop_ _publ_author_name 'Xin, Jian-Hua' 'Tong, Xiao-Lan' _publ_section_title ; 5,5'-(Butane-1,4-diyl)bis(1H-tetrazole) dihydrate ; _journal_coeditor_code BT5418 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3328 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.716 _cell_angle_gamma 90.000 _cell_length_a 6.9937 _cell_length_b 11.5903 _cell_length_c 14.0967 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.8396 _[local]_cod_data_source_file bt5418Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.21 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 85970.95 80253.55 959.68 o 4 0 0 8869.45 8593.72 90.76 o 6 0 0 755.69 588.96 15.34 o 8 0 0 54.68 40.49 9.88 o 1 1 0 132.81 118.39 2.69 o 3 1 0 256.90 234.59 4.07 o 5 1 0 119.39 104.32 4.35 o 7 1 0 33.25 30.35 4.58 o 0 2 0 5098.89 5019.87 87.25 o 2 2 0 3196.53 3191.88 34.94 o 4 2 0 571.79 499.85 6.18 o 6 2 0 36.88 41.69 4.56 o 8 2 0 1.68 -3.85 5.18 o 1 3 0 4.34 -0.30 1.40 o 3 3 0 28.07 41.37 2.52 o 5 3 0 6.88 6.10 2.83 o 7 3 0 0.64 -4.15 5.55 o 0 4 0 4482.99 4898.49 60.24 o 2 4 0 1490.80 1540.75 34.31 o 4 4 0 62.53 66.01 2.90 o 6 4 0 0.01 -3.55 3.05 o 1 5 0 71.77 68.23 2.51 o 3 5 0 111.62 115.57 3.67 o 5 5 0 30.80 48.77 3.89 o 7 5 0 6.27 9.96 4.61 o 0 6 0 3026.53 3347.20 59.37 o 2 6 0 1523.93 1568.00 23.21 o 4 6 0 387.18 364.34 7.15 o 6 6 0 81.85 76.47 5.75 o 1 7 0 2.73 3.93 1.89 o 3 7 0 18.79 22.57 3.45 o 5 7 0 11.13 15.48 3.95 o 7 7 0 1.86 3.25 6.31 o 0 8 0 237.78 236.64 6.05 o 2 8 0 138.77 151.73 4.54 o 4 8 0 18.50 22.10 3.89 o 6 8 0 0.17 1.14 5.54 o 1 9 0 53.94 63.17 3.84 o 3 9 0 179.04 170.87 5.25 o 5 9 0 81.82 80.31 5.90 o 0 10 0 32.63 27.32 6.83 o 2 10 0 19.63 17.32 4.78 o 4 10 0 2.73 3.74 4.25 o 1 11 0 9.89 10.52 4.33 o 3 11 0 41.12 53.36 6.05 o 0 12 0 48.67 54.71 8.28 o 2 12 0 28.73 29.54 5.59 o 4 12 0 6.34 8.84 6.59 o 1 13 0 1.25 6.46 4.63 o -7 1 1 11.00 10.03 5.07 o -5 1 1 2.08 2.71 2.53 o -3 1 1 210.88 146.93 2.54 o -1 1 1 0.20 -0.71 0.76 o 1 1 1 77.83 54.90 2.08 o 3 1 1 29.68 41.82 2.39 o 5 1 1 39.73 54.94 4.29 o 7 1 1 8.83 11.57 3.79 o -8 2 1 1.70 5.44 5.44 o -6 2 1 19.90 31.30 4.44 o -4 2 1 177.04 181.49 3.61 o -2 2 1 491.46 504.73 5.20 o 0 2 1 121.19 129.88 2.90 o 2 2 1 19.47 34.83 1.99 o 4 2 1 4.74 1.68 3.64 o 6 2 1 0.02 -1.96 3.07 o -7 3 1 3.26 -2.85 4.07 o -5 3 1 137.68 122.72 3.68 o -3 3 1 1812.36 1729.94 19.22 o -1 3 1 6716.49 6842.34 111.62 o 1 3 1 4023.12 4090.37 57.20 o 3 3 1 446.51 402.83 5.61 o 5 3 1 16.89 14.62 3.12 o 7 3 1 0.51 -1.02 4.33 o -6 4 1 3.48 0.30 3.68 o -4 4 1 16.59 23.37 2.56 o -2 4 1 17.99 30.14 2.12 o 0 4 1 24.38 25.38 1.60 o 2 4 1 9.91 11.89 4.18 o 4 4 1 0.65 4.32 2.43 o 6 4 1 0.33 -0.01 3.18 o -7 5 1 0.04 -4.45 4.30 o -5 5 1 0.20 1.01 2.76 o -3 5 1 2.39 5.67 2.24 o -1 5 1 186.24 227.89 4.18 o 1 5 1 191.91 216.60 4.12 o 3 5 1 15.16 22.68 3.09 o 5 5 1 2.23 6.38 3.71 o 7 5 1 0.74 -3.23 5.91 o -6 6 1 42.75 61.08 9.32 o -4 6 1 252.01 251.60 10.69 o -2 6 1 577.18 635.02 8.92 o 0 6 1 480.31 538.84 6.36 o 2 6 1 70.16 83.91 3.25 o 4 6 1 9.65 15.94 3.69 o 6 6 1 8.82 7.97 4.33 o -7 7 1 37.37 31.81 7.04 o -5 7 1 169.45 152.10 6.50 o -3 7 1 643.70 633.33 9.66 o -1 7 1 1501.82 1543.76 15.26 o 1 7 1 915.53 957.05 10.42 o 3 7 1 176.41 160.58 7.01 o 5 7 1 27.13 29.06 4.64 o -6 8 1 0.78 6.34 5.72 o -4 8 1 4.60 9.11 3.62 o -2 8 1 0.07 -0.81 2.70 o 0 8 1 43.45 43.29 2.82 o 2 8 1 27.75 30.82 3.50 o 4 8 1 0.20 -1.42 3.70 o 6 8 1 4.16 9.40 5.88 o -5 9 1 10.04 10.32 5.17 o -3 9 1 53.45 61.55 4.64 o -1 9 1 124.29 102.73 3.99 o 1 9 1 113.35 96.87 4.10 o 3 9 1 64.49 69.60 6.16 o 5 9 1 22.56 27.06 5.08 o -4 10 1 33.76 48.20 6.16 o -2 10 1 79.68 64.39 3.68 o 0 10 1 82.25 78.05 3.78 o 2 10 1 36.48 51.01 8.48 o 4 10 1 9.42 12.20 7.71 o -5 11 1 0.01 3.93 5.42 o -3 11 1 2.25 8.20 5.50 o -1 11 1 8.29 17.43 5.95 o 1 11 1 2.13 4.28 5.02 o 3 11 1 0.84 0.16 4.46 o -4 12 1 2.02 1.29 6.35 o -2 12 1 3.58 14.11 4.91 o 0 12 1 56.80 81.55 5.43 o 2 12 1 70.63 80.04 5.42 o -1 13 1 103.32 108.41 6.27 o 1 13 1 71.41 80.30 6.83 o -8 0 2 31.78 20.41 8.60 o -6 0 2 158.77 141.64 8.36 o -4 0 2 516.35 564.84 8.36 o -2 0 2 1023.59 983.66 14.34 o 0 0 2 470.34 399.53 8.36 o 2 0 2 4945.58 4683.04 109.26 o 4 0 2 1796.46 1735.37 38.36 o 6 0 2 266.74 239.78 7.75 o -7 1 2 36.79 42.19 8.80 o -5 1 2 339.26 332.51 5.04 o -3 1 2 2490.04 2605.30 31.10 o -1 1 2 10650.36 9785.61 138.31 o 1 1 2 9461.04 9534.60 150.21 o 3 1 2 2202.94 2266.57 52.61 o 5 1 2 309.73 304.49 5.89 o 7 1 2 25.00 28.37 4.24 o -8 2 2 2.86 -1.79 4.88 o -6 2 2 19.91 29.15 4.18 o -4 2 2 127.89 120.16 3.68 o -2 2 2 1422.17 1280.16 11.12 o 0 2 2 4166.87 3891.56 35.28 o 2 2 2 2658.35 2549.81 23.24 o 4 2 2 774.57 701.96 15.24 o 6 2 2 138.28 108.58 6.13 o -7 3 2 0.02 -1.76 4.40 o -5 3 2 1.04 2.71 2.51 o -3 3 2 4.21 6.62 1.62 o -1 3 2 47.34 50.14 2.15 o 1 3 2 0.08 -0.19 1.36 o 3 3 2 8.94 12.27 2.15 o 5 3 2 0.22 -2.68 2.84 o 7 3 2 0.29 1.04 3.70 o -6 4 2 22.00 38.41 4.59 o -4 4 2 146.12 153.76 3.42 o -2 4 2 451.58 463.41 5.95 o 0 4 2 160.08 173.86 3.53 o 2 4 2 65.56 57.53 2.65 o 4 4 2 53.81 59.68 5.87 o 6 4 2 1.02 -2.90 3.07 o -7 5 2 5.42 2.18 4.61 o -5 5 2 48.40 56.87 4.04 o -3 5 2 480.47 464.53 6.64 o -1 5 2 2487.69 2639.04 23.88 o 1 5 2 2117.37 2260.22 57.41 o 3 5 2 361.44 367.03 9.53 o 5 5 2 33.71 31.64 4.42 o 7 5 2 1.89 4.80 5.83 o -6 6 2 4.13 3.52 3.96 o -4 6 2 3.72 12.37 3.31 o -2 6 2 42.51 51.82 2.67 o 0 6 2 97.07 100.36 2.47 o 2 6 2 117.41 114.24 3.65 o 4 6 2 40.85 60.35 4.76 o 6 6 2 7.82 7.80 5.30 o -7 7 2 6.85 7.18 6.37 o -5 7 2 71.51 66.55 9.08 o -3 7 2 344.16 321.02 12.77 o -1 7 2 572.20 554.97 6.80 o 1 7 2 392.43 394.27 5.63 o 3 7 2 131.92 121.56 4.47 o 5 7 2 16.47 21.36 4.53 o -6 8 2 95.77 95.07 6.48 o -4 8 2 452.67 418.85 7.95 o -2 8 2 1401.60 1354.19 16.70 o 0 8 2 1984.30 2002.22 22.92 o 2 8 2 1217.91 1196.78 17.11 o 4 8 2 345.95 335.29 24.19 o 6 8 2 46.35 57.22 9.20 o -5 9 2 25.03 38.96 8.68 o -3 9 2 305.81 286.61 10.03 o -1 9 2 1131.17 1054.39 14.00 o 1 9 2 1218.77 1140.83 15.05 o 3 9 2 434.24 410.55 10.28 o 5 9 2 62.49 77.06 6.21 o -4 10 2 86.60 80.74 7.47 o -2 10 2 140.48 126.00 4.52 o 0 10 2 100.67 99.83 5.28 o 2 10 2 5.81 8.22 3.43 o 4 10 2 9.00 8.27 4.88 o -5 11 2 15.11 28.70 6.20 o -3 11 2 109.18 106.04 4.59 o -1 11 2 300.89 282.09 8.31 o 1 11 2 325.20 310.99 8.89 o 3 11 2 135.47 129.55 6.59 o -4 12 2 5.23 6.35 7.07 o -2 12 2 6.45 2.79 4.05 o 0 12 2 1.31 0.67 4.05 o 2 12 2 0.11 12.09 4.80 o -1 13 2 22.99 35.60 5.62 o 1 13 2 19.47 37.70 6.22 o -7 1 3 15.45 13.62 4.82 o -5 1 3 55.60 73.32 4.47 o -3 1 3 683.67 661.78 6.55 o -1 1 3 4227.38 4294.93 66.93 o 1 1 3 4657.45 4917.54 94.60 o 3 1 3 1233.18 1152.87 26.84 o 5 1 3 117.14 95.65 4.49 o 7 1 3 7.65 4.97 3.90 o -8 2 3 9.63 12.63 5.88 o -6 2 3 79.67 74.39 8.96 o -4 2 3 673.13 655.90 7.08 o -2 2 3 4057.14 4115.67 42.16 o 0 2 3 5229.98 5302.69 56.02 o 2 2 3 1232.93 1226.26 14.18 o 4 2 3 128.09 102.76 3.54 o 6 2 3 4.01 0.50 4.96 o -7 3 3 10.53 12.76 5.06 o -5 3 3 74.62 76.21 3.94 o -3 3 3 111.10 105.77 2.49 o -1 3 3 147.69 145.42 2.70 o 1 3 3 867.89 846.41 23.98 o 3 3 3 220.22 216.28 5.96 o 5 3 3 10.73 19.94 3.38 o 7 3 3 0.05 -2.44 3.94 o -6 4 3 3.36 1.60 3.39 o -4 4 3 4.48 8.23 2.02 o -2 4 3 53.20 53.26 1.80 o 0 4 3 270.22 325.28 4.68 o 2 4 3 179.43 184.41 5.07 o 4 4 3 67.60 60.35 3.77 o 6 4 3 6.32 0.22 5.24 o -7 5 3 30.91 45.47 6.90 o -5 5 3 188.49 193.42 7.00 o -3 5 3 979.86 994.19 10.13 o -1 5 3 2742.13 2992.41 28.31 o 1 5 3 1747.50 1929.86 40.10 o 3 5 3 270.03 288.48 5.95 o 5 5 3 26.76 31.14 4.34 o 7 5 3 3.92 -4.78 4.32 o -6 6 3 0.76 -3.43 3.98 o -4 6 3 81.37 80.51 4.99 o -2 6 3 738.35 764.29 9.21 o 0 6 3 1350.61 1471.69 14.36 o 2 6 3 634.94 667.72 18.95 o 4 6 3 84.73 87.05 7.02 o 6 6 3 7.02 -2.52 4.08 o -7 7 3 1.84 6.24 6.18 o -5 7 3 0.01 4.29 4.74 o -3 7 3 23.91 37.44 4.60 o -1 7 3 245.67 263.45 5.27 o 1 7 3 389.68 404.91 5.78 o 3 7 3 125.92 130.30 4.66 o 5 7 3 16.91 16.32 4.81 o -6 8 3 5.71 9.85 5.59 o -4 8 3 0.43 0.43 4.29 o -2 8 3 82.56 83.05 3.70 o 0 8 3 179.22 178.06 4.82 o 2 8 3 48.25 69.68 5.95 o 4 8 3 2.43 6.29 3.77 o 6 8 3 0.49 -0.37 4.57 o -5 9 3 7.59 16.11 5.67 o -3 9 3 15.38 16.90 4.18 o -1 9 3 6.46 5.41 3.08 o 1 9 3 12.83 14.59 3.35 o 3 9 3 36.01 50.25 7.27 o 5 9 3 20.75 22.74 6.25 o -4 10 3 34.06 41.15 6.43 o -2 10 3 99.65 78.45 3.95 o 0 10 3 125.96 86.56 4.14 o 2 10 3 55.51 63.20 5.11 o 4 10 3 7.68 4.33 5.35 o -5 11 3 1.81 8.24 5.35 o -3 11 3 12.07 14.28 5.06 o -1 11 3 35.76 38.57 4.70 o 1 11 3 53.40 62.80 5.13 o 3 11 3 30.64 37.19 6.05 o -4 12 3 99.29 102.27 6.53 o -2 12 3 294.92 282.73 8.69 o 0 12 3 327.27 309.74 9.23 o 2 12 3 122.48 120.77 6.36 o -1 13 3 0.03 -5.90 3.93 o 1 13 3 4.18 2.39 4.51 o -8 0 4 6.84 6.51 7.39 o -6 0 4 15.15 28.04 6.83 o -4 0 4 11.11 21.73 2.83 o -2 0 4 1528.00 1551.47 17.45 o 0 0 4 5331.97 5677.05 98.66 o 2 0 4 2046.18 2195.42 63.59 o 4 0 4 171.76 169.08 6.22 o 6 0 4 0.32 0.60 4.74 o -7 1 4 2.16 -0.20 4.49 o -5 1 4 1.60 2.06 2.50 o -3 1 4 121.27 106.27 2.20 o -1 1 4 881.48 754.56 8.95 o 1 1 4 1119.34 1018.61 10.61 o 3 1 4 328.25 318.29 5.20 o 5 1 4 105.36 96.54 4.65 o 7 1 4 29.34 25.84 4.57 o -8 2 4 0.99 -3.53 4.95 o -6 2 4 0.22 -0.20 3.48 o -4 2 4 0.33 1.38 1.66 o -2 2 4 1.27 2.55 1.21 o 0 2 4 12.00 24.08 2.02 o 2 2 4 71.86 80.33 2.99 o 4 2 4 25.32 36.73 3.44 o 6 2 4 5.42 2.00 3.45 o -7 3 4 4.94 15.66 14.34 o -5 3 4 3.89 6.55 2.91 o -3 3 4 2.72 1.97 1.28 o -1 3 4 146.28 140.40 2.79 o 1 3 4 121.67 127.62 2.72 o 3 3 4 7.60 6.79 2.62 o 5 3 4 9.63 7.69 3.75 o 7 3 4 1.41 -0.35 3.88 o -6 4 4 8.74 6.24 3.37 o -4 4 4 265.08 227.93 4.68 o -2 4 4 1554.30 1552.49 13.59 o 0 4 4 2416.50 2610.57 31.38 o 2 4 4 1060.20 1072.57 13.15 o 4 4 4 130.08 121.13 5.15 o 6 4 4 5.32 1.72 3.92 o -7 5 4 8.07 3.97 5.15 o -5 5 4 55.25 63.44 6.84 o -3 5 4 268.96 259.22 7.00 o -1 5 4 231.01 251.93 4.35 o 1 5 4 0.00 3.61 2.01 o 3 5 4 18.29 27.39 3.61 o 5 5 4 11.43 24.65 5.96 o 7 5 4 3.24 0.42 4.26 o -6 6 4 0.42 -2.15 4.36 o -4 6 4 0.00 -0.89 3.35 o -2 6 4 11.22 19.11 2.42 o 0 6 4 86.48 81.53 4.33 o 2 6 4 75.77 74.50 3.74 o 4 6 4 22.70 33.91 4.81 o 6 6 4 7.38 3.96 4.10 o -7 7 4 1.19 -9.24 8.28 o -5 7 4 20.01 24.10 4.77 o -3 7 4 190.57 193.74 5.25 o -1 7 4 669.15 678.96 9.66 o 1 7 4 703.75 688.82 10.22 o 3 7 4 271.13 252.43 6.07 o 5 7 4 51.41 64.01 9.03 o -6 8 4 0.33 -3.72 4.97 o -4 8 4 0.84 -1.39 3.76 o -2 8 4 2.04 5.17 2.79 o 0 8 4 34.13 48.45 4.02 o 2 8 4 42.37 58.54 8.84 o 4 8 4 23.48 30.32 8.76 o 6 8 4 4.66 15.99 6.91 o -5 9 4 238.23 221.70 8.07 o -3 9 4 795.26 747.14 14.28 o -1 9 4 937.62 946.56 16.13 o 1 9 4 288.22 301.82 7.26 o 3 9 4 13.58 26.43 7.47 o 5 9 4 1.27 8.22 6.01 o -4 10 4 273.18 250.19 9.88 o -2 10 4 659.02 579.46 9.75 o 0 10 4 855.35 735.35 11.45 o 2 10 4 660.01 584.73 17.92 o 4 10 4 247.76 217.07 11.53 o -3 11 4 45.76 44.64 6.46 o -1 11 4 38.51 36.12 4.36 o 1 11 4 3.82 2.61 3.51 o 3 11 4 3.62 11.46 4.40 o -2 12 4 17.25 25.53 5.65 o 0 12 4 33.69 46.20 5.05 o 2 12 4 26.14 25.92 6.35 o -1 13 4 0.16 9.11 4.76 o 1 13 4 6.48 11.63 4.91 o -7 1 5 0.78 -4.80 4.31 o -5 1 5 23.95 27.28 3.55 o -3 1 5 312.36 291.46 4.29 o -1 1 5 1196.16 1286.23 17.11 o 1 1 5 756.85 830.97 11.63 o 3 1 5 46.34 56.03 4.82 o 5 1 5 4.91 9.68 5.55 o 7 1 5 3.68 3.01 3.74 o -8 2 5 0.38 -1.50 5.21 o -6 2 5 0.41 1.19 6.27 o -4 2 5 0.79 2.84 2.20 o -2 2 5 360.61 446.90 5.47 o 0 2 5 2054.73 2306.96 25.63 o 2 2 5 901.60 910.60 11.65 o 4 2 5 122.45 132.82 4.78 o 6 2 5 16.63 14.66 3.88 o -7 3 5 18.10 16.90 5.22 o -5 3 5 31.72 46.85 4.44 o -3 3 5 7.51 4.46 1.85 o -1 3 5 378.97 320.38 7.71 o 1 3 5 254.18 229.58 3.84 o 3 3 5 16.32 19.87 3.31 o 5 3 5 0.01 -1.24 3.57 o 7 3 5 0.08 -6.75 4.50 o -6 4 5 96.64 86.04 5.07 o -4 4 5 611.57 570.83 7.74 o -2 4 5 1680.82 1799.96 21.26 o 0 4 5 1414.21 1652.23 16.70 o 2 4 5 603.00 714.38 9.87 o 4 4 5 101.44 97.74 7.07 o 6 4 5 6.17 0.41 3.96 o -7 5 5 16.70 4.34 7.95 o -5 5 5 27.05 39.02 4.91 o -3 5 5 11.44 18.24 2.32 o -1 5 5 6.66 9.19 2.57 o 1 5 5 134.84 140.77 4.84 o 3 5 5 143.74 152.56 4.79 o 5 5 5 29.73 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