#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217051.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_2217051_Fobs loop_ _publ_author_name 'Reiss, Guido J.' 'Bajorat, Sara' _publ_section_title ; Redetermination of trans-cyclohexane-1,4-diammonium dichloride ; _journal_coeditor_code GD2030 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o223 _journal_volume 64 _journal_year 2008 _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 99.824 _cell_angle_gamma 90.000 _cell_length_a 5.2550 _cell_length_b 14.8902 _cell_length_c 6.3604 _exptl_crystal_F_000 200.00 _reflns_d_resolution_high 0.6615 _[local]_cod_data_source_file gd2030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title phosphinicacid _shelx_refln_list_code 4 _shelx_f_calc_maximum 98.46 _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 3846.34 4264.40 124.13 o 4 0 0 103.24 102.68 6.97 o 6 0 0 4.18 3.78 0.34 o 2 1 0 112.86 111.33 2.53 o 3 1 0 312.64 299.04 5.12 o 4 1 0 33.57 31.08 1.36 o 5 1 0 88.71 83.84 1.25 o 6 1 0 17.57 17.28 0.37 o 7 1 0 1.34 1.20 0.25 o 1 2 0 47.21 46.35 0.40 o 2 2 0 314.53 304.66 5.38 o 3 2 0 534.26 536.04 8.67 o 4 2 0 179.01 183.06 4.01 o 5 2 0 392.28 388.68 9.75 o 6 2 0 16.39 13.49 0.37 o 7 2 0 46.21 47.11 0.78 o 1 3 0 1535.82 1659.55 43.78 o 2 3 0 22.89 21.30 0.49 o 3 3 0 193.55 180.02 3.39 o 4 3 0 14.99 13.47 0.49 o 5 3 0 4.20 6.20 0.44 o 6 3 0 1.37 0.32 0.18 o 7 3 0 0.00 0.28 0.25 o 0 4 0 3241.28 2982.61 15.72 o 1 4 0 227.81 227.26 3.02 o 2 4 0 1017.69 1024.93 23.18 o 3 4 0 107.91 109.74 1.67 o 4 4 0 182.32 192.79 3.28 o 5 4 0 23.82 22.34 0.34 o 6 4 0 18.32 16.88 0.39 o 7 4 0 27.27 25.96 0.62 o 1 5 0 21.73 31.65 0.31 o 2 5 0 90.04 77.44 0.96 o 3 5 0 2.44 1.12 0.11 o 4 5 0 175.75 177.54 2.22 o 5 5 0 0.05 0.26 0.11 o 6 5 0 56.32 58.63 0.60 o 7 5 0 0.43 0.65 0.25 o 0 6 0 1992.01 1934.11 34.01 o 1 6 0 33.75 33.80 0.46 o 2 6 0 1299.60 1302.77 16.11 o 3 6 0 42.26 43.36 0.72 o 4 6 0 255.30 255.26 5.74 o 5 6 0 29.19 27.12 0.32 o 6 6 0 14.02 13.86 0.41 o 7 6 0 7.89 7.85 0.42 o 1 7 0 523.75 499.89 5.23 o 2 7 0 24.90 24.34 0.32 o 3 7 0 127.50 131.10 1.96 o 4 7 0 51.74 46.97 0.62 o 5 7 0 18.41 19.40 0.33 o 6 7 0 13.34 10.88 0.37 o 7 7 0 0.03 0.50 0.31 o 0 8 0 15.99 13.03 0.32 o 1 8 0 54.37 53.04 0.60 o 2 8 0 10.71 6.32 0.18 o 3 8 0 119.57 118.83 1.34 o 4 8 0 0.88 0.79 0.19 o 5 8 0 55.12 54.85 0.60 o 6 8 0 0.15 0.42 0.19 o 7 8 0 38.56 41.35 0.96 o 1 9 0 348.97 344.55 2.84 o 2 9 0 39.48 33.79 0.29 o 3 9 0 47.87 48.41 0.44 o 4 9 0 110.00 108.38 1.08 o 5 9 0 0.03 0.31 0.13 o 6 9 0 25.54 26.64 0.63 o 7 9 0 0.29 0.98 0.31 o 0 10 0 366.40 365.05 1.43 o 1 10 0 0.93 1.52 0.12 o 2 10 0 473.78 473.75 4.35 o 3 10 0 57.65 55.41 0.55 o 4 10 0 232.75 243.25 1.99 o 5 10 0 47.50 44.29 0.58 o 6 10 0 28.74 28.18 0.57 o 7 10 0 0.89 0.41 0.30 o 1 11 0 305.23 287.66 2.75 o 2 11 0 24.72 22.50 0.63 o 3 11 0 1.06 1.18 0.15 o 4 11 0 10.63 10.90 0.25 o 5 11 0 5.07 4.19 0.22 o 6 11 0 10.41 10.17 0.38 o 0 12 0 1049.67 1081.32 3.80 o 1 12 0 6.22 6.07 0.30 o 2 12 0 215.27 221.49 1.46 o 3 12 0 69.87 67.90 0.81 o 4 12 0 0.29 0.61 0.12 o 5 12 0 40.97 42.44 0.57 o 6 12 0 0.19 0.28 0.23 o 1 13 0 6.02 6.41 0.29 o 2 13 0 0.35 0.31 0.13 o 3 13 0 112.30 115.01 1.02 o 4 13 0 0.59 0.62 0.12 o 5 13 0 30.96 31.25 0.59 o 6 13 0 1.39 0.80 0.29 o 0 14 0 341.14 341.37 2.21 o 1 14 0 4.62 4.00 0.27 o 2 14 0 77.73 73.77 1.00 o 3 14 0 54.98 53.05 0.49 o 4 14 0 1.13 0.90 0.16 o 5 14 0 67.39 65.69 1.49 o 6 14 0 0.58 0.42 0.31 o 1 15 0 22.33 21.84 0.40 o 2 15 0 21.20 19.60 0.41 o 3 15 0 0.06 0.13 0.14 o 4 15 0 1.66 1.64 0.22 o 5 15 0 0.75 0.71 0.22 o 0 16 0 224.65 238.53 3.97 o 1 16 0 3.65 3.00 0.26 o 2 16 0 151.14 159.96 1.30 o 3 16 0 0.68 0.37 0.15 o 4 16 0 38.18 36.45 0.54 o 5 16 0 6.82 6.17 0.55 o 1 17 0 14.55 13.39 0.38 o 2 17 0 0.03 0.30 0.18 o 3 17 0 15.25 15.35 0.37 o 4 17 0 9.51 8.71 0.39 o 5 17 0 3.36 2.64 0.47 o 0 18 0 0.00 0.33 0.33 o 1 18 0 10.67 9.51 0.43 o 2 18 0 2.25 1.52 0.24 o 3 18 0 23.64 25.05 0.49 o 4 18 0 2.52 1.58 0.29 o 1 19 0 27.10 25.79 0.59 o 2 19 0 0.13 0.29 0.22 o 3 19 0 2.81 2.79 0.27 o 4 19 0 0.00 0.52 0.30 o 0 20 0 36.25 36.92 1.17 o 1 20 0 0.31 0.26 0.23 o 2 20 0 30.46 33.08 0.64 o 3 20 0 0.39 0.25 0.30 o 1 21 0 0.00 0.21 0.48 o 2 21 0 3.72 3.31 0.49 o 0 22 0 5.79 4.84 1.05 o 1 22 0 0.23 0.22 0.56 o -7 0 1 4.78 4.11 0.59 o -5 0 1 12.70 11.54 0.79 o -3 0 1 38.01 36.17 0.46 o 1 0 1 9693.44 7651.60 764.53 o 3 0 1 735.01 807.51 34.45 o 5 0 1 15.25 13.77 0.44 o 7 0 1 0.56 0.59 0.44 o -7 1 1 30.24 29.17 0.49 o -6 1 1 23.33 20.38 0.58 o -5 1 1 16.09 15.56 1.02 o -4 1 1 555.25 578.06 11.07 o -3 1 1 2.74 2.87 0.13 o -2 1 1 2146.92 2374.62 56.99 o -1 1 1 530.85 472.98 1.57 o 1 1 1 2065.20 1784.23 72.82 o 2 1 1 5.93 10.71 0.31 o 3 1 1 531.62 527.29 11.78 o 4 1 1 30.36 24.78 0.56 o 5 1 1 81.16 78.92 0.58 o 6 1 1 4.09 3.45 0.22 o 7 1 1 19.01 19.12 0.48 o -7 2 1 1.39 0.69 0.21 o -6 2 1 112.27 107.82 1.42 o -5 2 1 29.48 27.70 0.90 o -4 2 1 470.77 472.89 7.89 o -3 2 1 418.95 435.33 5.65 o -2 2 1 471.56 479.93 6.89 o -1 2 1 317.71 338.45 7.65 o 0 2 1 315.16 279.26 0.75 o 1 2 1 71.29 65.71 0.90 o 2 2 1 11.04 7.65 0.20 o 3 2 1 25.35 17.28 0.32 o 4 2 1 245.10 235.44 1.95 o 5 2 1 21.02 19.25 0.36 o 6 2 1 98.24 98.25 0.77 o 7 2 1 3.09 1.61 0.32 o -7 3 1 9.50 8.63 0.36 o -6 3 1 85.29 85.54 1.04 o -5 3 1 8.98 7.41 0.42 o -4 3 1 320.57 314.24 4.65 o -3 3 1 18.63 20.46 0.33 o -2 3 1 1254.86 1283.82 26.27 o -1 3 1 1.04 2.04 0.12 o 0 3 1 3198.69 3114.39 9.02 o 1 3 1 236.38 233.39 2.63 o 2 3 1 1007.48 1044.15 24.72 o 3 3 1 21.62 22.89 0.31 o 4 3 1 37.64 36.25 0.50 o 5 3 1 8.63 6.25 0.22 o 6 3 1 4.30 3.44 0.24 o 7 3 1 0.15 0.00 0.26 o -7 4 1 0.25 0.15 0.23 o -6 4 1 35.26 34.68 0.49 o -5 4 1 24.57 23.97 0.44 o -4 4 1 33.16 31.27 0.44 o -3 4 1 305.94 318.00 3.66 o -2 4 1 207.13 208.88 5.65 o -1 4 1 2066.79 2255.86 19.23 o 0 4 1 82.46 69.24 0.84 o 1 4 1 1001.79 992.45 16.27 o 2 4 1 54.27 58.00 0.95 o 3 4 1 133.19 131.13 1.78 o 4 4 1 11.80 10.89 0.31 o 5 4 1 22.23 23.57 0.33 o 6 4 1 2.03 1.36 0.20 o 7 4 1 1.88 0.96 0.25 o -7 5 1 16.30 15.90 0.42 o -6 5 1 1.05 0.90 0.17 o -5 5 1 96.22 96.57 1.34 o -4 5 1 0.14 0.26 0.10 o -3 5 1 31.30 29.96 0.46 o -2 5 1 56.32 59.06 0.72 o -1 5 1 481.07 488.96 7.65 o 0 5 1 753.22 802.33 7.37 o 1 5 1 837.28 805.41 11.07 o 2 5 1 0.23 0.24 0.06 o 3 5 1 546.22 526.02 6.39 o 4 5 1 6.03 5.19 0.25 o 5 5 1 241.37 260.78 2.68 o 6 5 1 0.01 0.04 0.20 o 7 5 1 30.64 33.57 0.63 o -7 6 1 3.09 2.69 0.30 o -6 6 1 11.92 11.50 0.33 o -5 6 1 79.89 79.13 1.06 o -4 6 1 21.89 20.67 0.53 o -3 6 1 440.66 438.28 5.60 o -2 6 1 40.86 41.69 0.60 o -1 6 1 218.28 201.74 1.38 o 0 6 1 6.55 7.73 0.22 o 1 6 1 495.32 477.58 5.79 o 2 6 1 22.12 19.90 0.34 o 3 6 1 359.36 363.63 4.98 o 4 6 1 28.09 28.05 0.37 o 5 6 1 37.31 37.09 0.43 o 6 6 1 10.14 10.36 0.34 o 7 6 1 0.21 0.49 0.31 o -7 7 1 1.86 1.02 0.28 o -6 7 1 22.80 23.06 0.39 o -5 7 1 20.91 18.39 0.31 o -4 7 1 167.67 173.93 2.62 o -3 7 1 9.55 9.40 0.24 o -2 7 1 927.62 970.97 8.12 o -1 7 1 11.39 10.06 0.20 o 0 7 1 2203.67 2167.09 29.48 o 1 7 1 125.06 118.13 1.60 o 2 7 1 240.39 247.63 2.57 o 3 7 1 121.52 121.92 1.50 o 4 7 1 7.38 6.63 0.25 o 5 7 1 79.74 76.29 1.06 o 6 7 1 0.20 0.22 0.18 o 7 7 1 8.77 7.68 0.50 o -7 8 1 2.74 2.72 0.35 o -6 8 1 59.23 58.40 0.97 o -5 8 1 4.66 4.57 0.20 o -4 8 1 71.33 70.19 1.19 o -3 8 1 3.64 3.48 0.19 o -2 8 1 76.44 76.62 0.59 o -1 8 1 15.63 24.72 0.25 o 0 8 1 1.30 0.64 0.11 o 1 8 1 8.47 5.33 0.18 o 2 8 1 88.04 89.09 0.83 o 3 8 1 18.04 17.59 0.36 o 4 8 1 25.16 26.25 0.48 o 5 8 1 0.30 0.70 0.12 o 6 8 1 5.70 6.96 0.32 o 7 8 1 0.33 0.99 0.30 o -7 9 1 0.61 0.62 0.32 o -6 9 1 21.89 21.10 0.50 o -5 9 1 40.95 40.34 0.59 o -4 9 1 80.73 81.80 1.09 o -3 9 1 31.59 28.56 0.36 o -2 9 1 257.01 266.22 1.59 o -1 9 1 7.88 6.73 0.20 o 0 9 1 534.32 539.41 2.98 o 1 9 1 28.43 26.92 0.65 o 2 9 1 285.33 279.41 3.11 o 3 9 1 135.55 128.11 2.81 o 4 9 1 15.03 14.12 0.29 o 5 9 1 131.25 138.11 2.28 o 6 9 1 5.29 4.75 0.34 o -7 10 1 0.00 0.00 0.31 o -6 10 1 4.74 3.33 0.27 o -5 10 1 61.41 62.55 0.86 o -4 10 1 55.22 52.37 0.55 o -3 10 1 417.91 429.06 3.21 o -2 10 1 34.59 30.99 0.46 o -1 10 1 448.86 436.94 1.83 o 0 10 1 44.92 44.78 0.38 o 1 10 1 115.79 111.52 1.37 o 2 10 1 2.30 1.86 0.17 o 3 10 1 83.21 83.79 1.52 o 4 10 1 34.75 32.00 0.41 o 5 10 1 33.29 35.56 0.82 o 6 10 1 13.08 9.75 0.47 o -6 11 1 2.31 2.32 0.25 o -5 11 1 12.38 10.92 0.29 o -4 11 1 4.70 3.72 0.16 o -3 11 1 0.15 0.34 0.12 o -2 11 1 1.72 1.79 0.22 o -1 11 1 55.77 52.72 0.46 o 0 11 1 305.67 292.06 1.93 o 1 11 1 350.16 347.09 3.41 o 2 11 1 160.99 156.91 2.39 o 3 11 1 150.37 149.94 2.40 o 4 11 1 2.09 2.11 0.17 o 5 11 1 30.10 31.00 0.56 o 6 11 1 1.67 0.85 0.26 o -6 12 1 12.49 12.52 0.43 o -5 12 1 1.23 0.42 0.14 o -4 12 1 40.74 39.11 0.35 o -3 12 1 3.61 2.05 0.19 o -2 12 1 30.23 25.38 0.54 o -1 12 1 160.28 165.45 0.82 o 0 12 1 4.65 4.76 0.26 o 1 12 1 480.80 490.88 6.18 o 2 12 1 13.65 13.65 0.30 o 3 12 1 67.87 69.76 1.02 o 4 12 1 39.19 41.55 0.70 o 5 12 1 0.06 0.43 0.19 o 6 12 1 10.49 11.02 0.47 o -6 13 1 15.50 15.49 0.45 o -5 13 1 2.02 1.14 0.19 o -4 13 1 240.48 259.11 1.81 o -3 13 1 0.29 0.37 0.10 o -2 13 1 443.60 456.38 3.36 o -1 13 1 0.17 0.26 0.12 o 0 13 1 69.91 73.46 0.73 o 1 13 1 0.93 1.28 0.31 o 2 13 1 16.63 17.36 0.33 o 3 13 1 2.20 1.65 0.16 o 4 13 1 16.22 15.14 0.36 o 5 13 1 0.12 0.21 0.20 o 6 13 1 0.46 0.45 0.28 o -6 14 1 24.83 23.42 0.74 o -5 14 1 2.89 3.65 0.27 o -4 14 1 81.72 83.03 0.74 o -3 14 1 0.45 0.48 0.12 o -2 14 1 30.63 27.78 0.40 o -1 14 1 67.66 60.97 0.61 o 0 14 1 1.67 0.55 0.17 o 1 14 1 177.86 170.65 1.28 o 2 14 1 3.47 3.38 0.21 o 3 14 1 29.69 27.97 0.41 o 4 14 1 28.90 28.11 0.76 o 5 14 1 0.58 0.60 0.23 o -5 15 1 0.01 0.25 0.21 o -4 15 1 3.21 3.18 0.20 o -3 15 1 0.66 0.24 0.14 o -2 15 1 4.79 4.39 0.26 o -1 15 1 4.15 3.72 0.25 o 0 15 1 38.62 37.68 0.49 o 1 15 1 80.38 79.10 0.77 o 2 15 1 20.33 17.77 0.37 o 3 15 1 59.33 58.65 0.58 o 4 15 1 0.01 0.26 0.19 o 5 15 1 7.15 7.99 0.41 o -5 16 1 1.62 1.13 0.24 o -4 16 1 8.27 7.62 0.30 o -3 16 1 54.06 56.17 0.55 o -2 16 1 1.42 1.01 0.20 o -1 16 1 160.05 164.25 1.32 o 0 16 1 3.15 2.46 0.25 o 1 16 1 106.08 111.51 0.73 o 2 16 1 0.02 0.02 0.18 o 3 16 1 28.66 28.68 0.49 o 4 16 1 5.47 4.23 0.33 o 5 16 1 4.25 3.15 0.35 o -5 17 1 8.98 7.54 0.45 o -4 17 1 33.08 34.85 0.46 o -3 17 1 1.78 1.41 0.26 o -2 17 1 30.05 28.57 0.58 o -1 17 1 22.31 21.27 0.40 o 0 17 1 12.71 10.91 0.36 o 1 17 1 21.61 21.87 0.44 o 2 17 1 18.19 18.02 0.48 o 3 17 1 23.71 21.91 0.45 o 4 17 1 6.69 6.41 0.37 o -4 18 1 8.80 7.65 0.37 o -3 18 1 1.54 0.95 0.25 o -2 18 1 18.46 15.70 0.55 o -1 18 1 3.48 2.84 0.32 o 0 18 1 3.22 2.73 0.37 o 1 18 1 1.20 0.34 0.22 o 2 18 1 6.73 6.31 0.49 o 3 18 1 3.09 2.06 0.29 o 4 18 1 8.64 7.92 0.50 o -4 19 1 8.87 8.23 0.40 o -3 19 1 0.05 0.33 0.27 o -2 19 1 46.62 49.32 0.81 o -1 19 1 4.85 4.23 0.44 o 0 19 1 80.69 85.95 0.97 o 1 19 1 4.74 3.18 0.43 o 2 19 1 12.54 11.50 0.62 o 3 19 1 0.82 0.71 0.30 o -3 20 1 11.70 11.36 0.52 o -2 20 1 1.03 0.59 0.39 o -1 20 1 12.13 10.44 0.71 o 0 20 1 0.32 0.72 0.32 o 1 20 1 17.31 17.54 0.60 o 2 20 1 0.67 0.82 0.28 o 3 20 1 15.41 15.50 0.57 o -2 21 1 0.79 0.43 0.44 o -1 21 1 0.54 0.59 0.53 o 0 21 1 0.06 0.17 0.39 o 1 21 1 3.93 3.98 0.62 o 2 21 1 0.66 0.85 0.33 o -1 22 1 6.84 4.15 0.74 o 0 22 1 1.94 1.21 0.63 o 1 22 1 0.90 1.16 0.43 o -6 0 2 92.82 89.06 1.07 o -4 0 2 78.45 77.32 2.10 o -2 0 2 8.58 18.26 0.32 o 0 0 2 829.01 863.43 16.05 o 2 0 2 561.14 565.31 10.01 o 4 0 2 22.72 28.35 2.65 o 6 0 2 2.04 1.55 0.43 o -7 1 2 0.80 0.47 0.21 o -6 1 2 80.72 77.63 0.64 o -5 1 2 81.09 77.96 1.55 o -4 1 2 38.50 36.35 0.58 o -3 1 2 1474.32 1542.09 20.18 o -2 1 2 0.03 0.05 0.10 o -1 1 2 2666.87 2831.22 50.63 o 0 1 2 328.49 304.46 4.59 o 1 1 2 238.73 214.02 2.64 o 2 1 2 775.10 735.50 8.77 o 3 1 2 2.90 1.42 0.16 o 4 1 2 206.78 213.45 6.01 o 5 1 2 0.19 0.17 0.13 o 6 1 2 26.70 27.53 0.48 o 7 1 2 0.02 0.00 0.24 o -7 2 2 0.73 0.41 0.22 o -6 2 2 0.46 0.17 0.15 o -5 2 2 47.08 42.69 0.86 o -4 2 2 63.15 58.87 0.86 o -3 2 2 29.40 29.72 0.50 o -2 2 2 576.68 599.04 17.18 o -1 2 2 278.15 265.85 3.03 o 0 2 2 96.23 106.01 2.62 o 1 2 2 203.82 173.34 1.97 o 2 2 2 27.54 35.69 0.48 o 3 2 2 127.78 119.50 2.33 o 4 2 2 8.94 8.67 0.72 o 5 2 2 149.09 153.32 2.23 o 6 2 2 1.43 0.64 0.22 o 7 2 2 18.11 18.38 0.57 o -7 3 2 36.80 35.47 0.54 o -6 3 2 9.12 8.17 0.35 o -5 3 2 362.66 393.53 6.10 o -4 3 2 10.57 9.26 0.24 o -3 3 2 1110.10 1113.71 16.36 o -2 3 2 3.73 4.14 0.14 o -1 3 2 2117.85 2211.89 49.67 o 0 3 2 79.53 85.03 1.30 o 1 3 2 1497.06 1494.90 23.77 o 2 3 2 149.38 157.08 2.37 o 3 3 2 400.06 412.46 5.50 o 4 3 2 1.83 1.79 0.22 o 5 3 2 22.43 21.32 0.35 o 6 3 2 3.55 1.34 0.24 o 7 3 2 0.76 0.86 0.36 o -7 4 2 27.65 26.95 0.50 o -6 4 2 6.28 6.25 0.29 o -5 4 2 1.27 1.66 0.15 o -4 4 2 45.52 46.27 0.59 o -3 4 2 15.97 17.22 0.30 o -2 4 2 325.96 323.73 3.89 o -1 4 2 91.56 84.88 1.47 o 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