#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212131.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_2212131_Fobs loop_ _publ_author_name 'Arkenbout, Anne H.' 'Meetsma, Auke' 'Palstra, Thomas T. M.' _publ_section_title ; (p-Phenylenedimethylene)diammonium dichloride ; _journal_coeditor_code CV2183 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o869 _journal_page_last o870 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.836 _cell_angle_beta 99.727 _cell_angle_gamma 93.800 _cell_length_a 4.3496 _cell_length_b 5.8090 _cell_length_c 10.1970 _exptl_crystal_F_000 110.00 _reflns_d_resolution_high 0.8002 _[local]_cod_data_source_file cv2183Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'q1184 2006-12-07 12:16:51' _shelx_refln_list_code 4 _shelx_f_calc_maximum 57.90 _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' 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 0 421.46 404.46 22.77 o 2 0 0 14.70 13.12 0.75 o 3 0 0 162.37 164.90 12.62 o 4 0 0 56.07 59.81 2.09 o 5 0 0 0.11 -0.39 1.29 o -5 1 0 68.87 73.77 10.93 o -4 1 0 8.42 6.69 1.65 o -3 1 0 9.45 8.30 1.50 o -2 1 0 774.25 745.07 34.69 o -1 1 0 5.37 7.02 0.40 o 0 1 0 299.08 303.65 3.92 o 2 1 0 467.29 471.27 6.53 o 3 1 0 83.96 89.43 1.94 o 4 1 0 20.81 22.23 1.58 o 5 1 0 53.89 51.45 3.82 o -5 2 0 47.52 42.09 3.44 o -4 2 0 42.20 39.96 1.82 o -3 2 0 130.44 125.22 2.13 o -2 2 0 45.03 47.55 1.03 o -1 2 0 25.49 21.59 1.06 o 0 2 0 1597.47 1645.43 6.38 o 1 2 0 54.03 50.51 1.81 o 3 2 0 247.48 263.98 4.29 o 4 2 0 0.48 -0.20 1.60 o -5 3 0 133.91 142.36 3.51 o -4 3 0 67.87 58.12 4.91 o -3 3 0 40.96 40.00 1.26 o -2 3 0 382.14 392.48 9.21 o -1 3 0 135.59 150.13 2.08 o 0 3 0 0.07 3.06 0.65 o 1 3 0 441.76 454.23 3.19 o 2 3 0 98.29 100.07 2.82 o 3 3 0 151.54 154.08 3.58 o -4 4 0 110.32 105.62 2.75 o -3 4 0 0.22 1.42 0.65 o -2 4 0 79.15 76.59 2.00 o -1 4 0 267.75 258.17 2.94 o 0 4 0 30.08 28.93 2.37 o 1 4 0 99.94 87.89 2.84 o 2 4 0 8.20 6.76 1.10 o 3 4 0 235.84 238.26 4.85 o 4 4 0 28.86 23.92 2.54 o -4 5 0 100.29 103.62 4.07 o -3 5 0 88.68 85.68 4.33 o -2 5 0 44.93 46.93 4.30 o -1 5 0 69.61 75.50 2.20 o 0 5 0 70.34 68.72 3.73 o 1 5 0 125.55 134.02 2.64 o 2 5 0 22.68 23.33 2.05 o 3 5 0 18.93 12.50 2.12 o -3 6 0 5.95 5.59 1.50 o -2 6 0 158.09 171.41 8.42 o -1 6 0 48.05 49.61 2.25 o 0 6 0 3.78 2.67 1.27 o 1 6 0 89.31 88.75 4.06 o 2 6 0 10.96 6.99 2.17 o -1 7 0 105.99 97.70 3.26 o 0 7 0 36.11 37.38 13.10 o 0 -7 1 41.44 47.62 7.81 o 1 -7 1 8.20 8.60 2.12 o -2 -6 1 81.30 75.60 4.21 o -1 -6 1 0.72 -0.86 1.17 o 0 -6 1 41.78 39.90 3.42 o 1 -6 1 100.87 95.53 2.75 o 2 -6 1 6.90 8.23 1.50 o 3 -6 1 0.33 -1.26 1.44 o -3 -5 1 14.12 16.92 2.18 o -2 -5 1 84.63 75.60 3.26 o -1 -5 1 105.60 110.01 2.75 o 0 -5 1 29.30 32.11 2.39 o 1 -5 1 2.16 0.65 1.10 o 2 -5 1 199.48 202.62 7.01 o 3 -5 1 11.82 15.40 2.41 o 4 -5 1 3.37 5.67 1.89 o -4 -4 1 0.26 -0.59 1.51 o -3 -4 1 54.67 46.51 2.62 o -2 -4 1 246.60 256.32 4.27 o -1 -4 1 76.05 75.59 2.76 o 0 -4 1 327.61 363.65 3.57 o 1 -4 1 7.18 5.15 0.86 o 2 -4 1 29.20 32.47 1.67 o 3 -4 1 126.64 131.19 3.35 o 4 -4 1 36.07 32.84 2.11 o -4 -3 1 33.51 36.80 2.43 o -3 -3 1 14.90 19.64 1.68 o -2 -3 1 34.51 32.06 1.59 o -1 -3 1 479.73 482.72 3.28 o 0 -3 1 5.16 5.17 1.33 o 1 -3 1 558.68 561.03 11.84 o 2 -3 1 117.71 96.97 1.52 o 3 -3 1 1.29 2.83 0.80 o 4 -3 1 28.38 26.73 1.81 o 5 -3 1 23.06 20.29 1.88 o -4 -2 1 34.95 47.37 3.41 o -3 -2 1 117.46 118.10 3.27 o -2 -2 1 5.63 4.61 0.76 o -1 -2 1 92.35 83.06 4.09 o 0 -2 1 1278.65 1301.82 33.33 o 1 -2 1 0.91 0.25 0.46 o 2 -2 1 24.40 20.83 1.70 o 3 -2 1 323.39 311.13 12.03 o 4 -2 1 12.88 10.59 1.75 o 5 -2 1 8.49 9.78 5.42 o -5 -1 1 57.65 51.15 3.98 o -4 -1 1 0.26 0.44 1.65 o -3 -1 1 125.74 135.85 8.47 o -2 -1 1 152.22 135.14 1.73 o 0 -1 1 333.74 302.98 15.77 o 1 -1 1 3352.23 3314.41 43.75 o 2 -1 1 20.62 14.09 0.89 o 3 -1 1 17.92 17.53 1.22 o 4 -1 1 67.65 63.32 6.08 o 5 -1 1 50.16 51.62 4.88 o -5 0 1 32.86 28.70 2.85 o -4 0 1 103.27 107.84 5.93 o -3 0 1 80.75 93.41 8.61 o -2 0 1 149.40 177.93 11.41 o -1 0 1 480.46 540.73 14.61 o 1 0 1 268.35 321.40 1.70 o 2 0 1 255.19 263.56 19.76 o 3 0 1 436.90 441.29 66.17 o 4 0 1 48.25 43.75 6.24 o 5 0 1 6.62 9.58 1.52 o -5 1 1 55.09 54.01 5.86 o -4 1 1 72.66 73.67 2.90 o -3 1 1 72.50 65.07 1.68 o -2 1 1 423.43 430.00 2.81 o -1 1 1 192.30 186.59 1.25 o 0 1 1 71.46 96.43 1.23 o 1 1 1 856.30 884.83 4.19 o 2 1 1 1.56 0.78 0.46 o 3 1 1 18.72 18.33 2.04 o 4 1 1 212.61 228.89 31.23 o 5 1 1 1.12 3.47 1.98 o -5 2 1 17.17 15.66 2.51 o -4 2 1 284.19 279.50 8.35 o -3 2 1 51.82 48.77 3.52 o -2 2 1 182.81 165.74 4.47 o -1 2 1 554.80 557.61 7.10 o 0 2 1 52.40 57.90 2.25 o 1 2 1 31.33 27.16 0.96 o -5 3 1 1.16 2.32 1.38 o -4 3 1 36.53 38.46 4.77 o -3 3 1 174.77 165.69 3.45 o -2 3 1 85.77 87.29 3.43 o -1 3 1 200.76 185.27 2.19 o 0 3 1 413.01 411.96 4.34 o 1 3 1 83.70 71.95 1.53 o 2 3 1 144.20 152.02 9.71 o 3 3 1 2.36 1.55 0.96 o 4 3 1 212.31 198.46 4.58 o -4 4 1 124.89 114.83 3.52 o -3 4 1 99.21 90.79 1.89 o -2 4 1 152.72 142.40 4.98 o -1 4 1 112.80 111.75 2.15 o 0 4 1 35.65 31.19 1.54 o 1 4 1 121.90 117.01 2.13 o 2 4 1 139.44 137.62 3.39 o 3 4 1 30.80 34.10 2.59 o -4 5 1 0.04 1.84 1.66 o -3 5 1 100.55 96.89 4.49 o -2 5 1 3.12 3.61 2.70 o -1 5 1 277.76 274.07 3.49 o 0 5 1 56.10 63.35 2.14 o 1 5 1 4.75 2.44 0.93 o 2 5 1 136.63 133.47 3.86 o 3 5 1 9.23 13.91 2.24 o -3 6 1 73.07 83.92 5.97 o -2 6 1 7.03 10.61 3.36 o -1 6 1 81.41 71.40 2.51 o 0 6 1 164.64 158.39 3.44 o 1 6 1 40.96 36.83 6.50 o 2 6 1 40.43 41.57 3.31 o -1 -7 2 177.65 193.68 12.35 o 0 -7 2 3.97 1.00 1.50 o 1 -7 2 3.71 2.52 1.55 o -2 -6 2 4.47 4.60 1.95 o -1 -6 2 6.26 4.79 1.36 o 0 -6 2 174.70 178.19 7.88 o 1 -6 2 25.17 23.37 3.98 o 2 -6 2 1.98 1.45 1.29 o 3 -6 2 101.05 105.49 3.26 o -3 -5 2 1.09 1.11 1.64 o -2 -5 2 24.07 23.60 2.27 o -1 -5 2 333.19 349.83 5.35 o 0 -5 2 67.85 72.26 2.25 o 1 -5 2 113.21 117.48 5.79 o 2 -5 2 92.08 89.26 3.88 o 3 -5 2 0.43 -1.07 1.07 o 4 -5 2 26.88 24.50 2.84 o -3 -4 2 113.23 127.93 3.67 o -2 -4 2 115.25 119.14 3.02 o -1 -4 2 5.11 4.64 0.93 o 0 -4 2 606.16 651.02 25.36 o 1 -4 2 0.88 2.24 0.73 o 2 -4 2 163.07 170.55 4.15 o 3 -4 2 128.55 134.55 2.53 o 4 -4 2 2.04 3.32 2.72 o -4 -3 2 9.82 10.91 1.69 o -3 -3 2 41.04 50.08 2.28 o -2 -3 2 253.86 252.74 7.88 o -1 -3 2 0.01 -0.17 0.56 o 0 -3 2 67.21 62.24 1.61 o 1 -3 2 310.26 291.21 3.92 o 2 -3 2 150.50 146.12 1.82 o 3 -3 2 66.61 66.50 1.74 o 4 -3 2 85.98 80.98 7.01 o -5 -2 2 61.24 58.20 4.83 o -4 -2 2 94.03 105.78 4.12 o -3 -2 2 45.00 47.68 2.48 o -2 -2 2 463.20 484.92 3.17 o -1 -2 2 23.00 18.18 1.43 o 0 -2 2 524.21 529.27 32.43 o 1 -2 2 46.40 40.06 0.99 o 2 -2 2 312.74 328.86 11.80 o 3 -2 2 114.92 113.58 2.13 o 4 -2 2 12.29 15.19 1.29 o 5 -2 2 23.33 23.48 4.97 o -5 -1 2 57.83 66.14 4.34 o -4 -1 2 84.55 83.94 4.93 o -3 -1 2 86.72 81.59 3.31 o -2 -1 2 584.63 636.64 5.30 o -1 -1 2 970.74 956.06 22.87 o 0 -1 2 334.15 363.82 7.06 o 1 -1 2 0.47 2.40 0.38 o 2 -1 2 169.00 168.81 4.08 o 3 -1 2 176.07 163.69 12.50 o 4 -1 2 158.23 159.03 8.78 o 5 -1 2 2.29 -1.39 1.39 o -5 0 2 60.49 64.94 2.86 o -4 0 2 112.64 110.91 13.74 o -3 0 2 40.94 45.78 2.47 o -2 0 2 287.08 293.84 16.87 o -1 0 2 570.50 591.72 19.07 o 0 0 2 23.01 22.87 0.82 o 1 0 2 1600.16 1705.16 3.73 o 2 0 2 11.70 7.25 2.52 o 3 0 2 32.91 35.89 5.33 o 4 0 2 11.98 12.21 1.22 o 5 0 2 88.21 79.28 3.82 o -5 1 2 12.35 14.09 4.04 o -4 1 2 71.01 68.89 3.84 o -3 1 2 316.23 307.50 5.73 o -2 1 2 3.55 2.64 0.41 o -1 1 2 996.77 1006.75 7.83 o 0 1 2 377.26 411.66 27.59 o 1 1 2 51.11 46.63 1.56 o 2 1 2 156.80 139.38 3.94 o 3 1 2 65.38 59.49 6.60 o 4 1 2 55.28 53.37 9.31 o -5 2 2 13.71 14.60 4.16 o -4 2 2 2.67 3.32 2.42 o -3 2 2 27.49 23.18 2.43 o -2 2 2 347.41 336.01 13.52 o -1 2 2 232.95 232.66 7.96 o 0 2 2 106.44 95.87 1.42 o 1 2 2 693.79 755.19 56.94 o 2 2 2 32.07 32.42 1.98 o -5 3 2 30.11 25.71 5.77 o -4 3 2 62.57 54.94 2.09 o -3 3 2 44.37 38.89 1.33 o -2 3 2 12.91 13.51 0.80 o -1 3 2 407.98 394.13 3.06 o 0 3 2 48.62 37.25 2.92 o 1 3 2 5.81 5.62 0.84 o 2 3 2 241.17 259.64 18.87 o 3 3 2 89.63 95.81 3.16 o 4 3 2 21.19 14.68 1.96 o -4 4 2 61.97 54.37 3.79 o -3 4 2 34.53 31.35 1.46 o -2 4 2 63.05 56.81 1.89 o -1 4 2 21.61 21.21 1.82 o 0 4 2 298.49 272.43 7.25 o 1 4 2 75.06 73.39 1.84 o 2 4 2 12.62 11.96 1.46 o 3 4 2 69.57 77.64 3.35 o -4 5 2 113.58 116.50 4.27 o -3 5 2 31.30 26.44 1.84 o -2 5 2 89.25 90.97 7.27 o -1 5 2 27.77 25.37 1.56 o 0 5 2 59.51 47.07 10.90 o 1 5 2 75.23 70.88 2.28 o 2 5 2 79.06 71.23 3.36 o -3 6 2 90.18 93.80 9.73 o -2 6 2 2.47 2.49 1.49 o -1 6 2 47.41 41.22 2.36 o 0 6 2 68.77 68.23 2.79 o 1 6 2 13.45 8.21 1.62 o -1 -7 3 7.51 3.59 2.68 o 0 -7 3 0.07 -1.38 1.38 o 1 -7 3 90.43 98.57 3.23 o -2 -6 3 8.12 8.94 2.30 o -1 -6 3 11.21 17.20 1.64 o 0 -6 3 236.05 246.65 9.66 o 1 -6 3 27.03 26.53 1.71 o 2 -6 3 28.02 33.81 3.32 o 3 -6 3 95.28 107.64 7.89 o -3 -5 3 73.25 87.32 3.87 o -2 -5 3 135.87 133.08 3.90 o -1 -5 3 103.91 111.26 2.47 o 0 -5 3 6.27 5.73 1.03 o 1 -5 3 313.88 326.64 16.85 o 2 -5 3 19.08 18.14 2.22 o 3 -5 3 76.58 82.16 2.81 o -4 -4 3 48.15 55.99 3.59 o -3 -4 3 2.29 3.47 1.31 o -2 -4 3 83.70 80.45 2.58 o -1 -4 3 279.62 290.52 4.33 o 0 -4 3 1.58 1.04 0.77 o 1 -4 3 64.97 62.20 7.59 o 2 -4 3 28.90 30.68 1.34 o 3 -4 3 214.17 230.96 7.20 o 4 -4 3 49.14 49.17 5.66 o -4 -3 3 88.58 95.11 3.40 o -3 -3 3 89.21 89.99 2.70 o -2 -3 3 152.31 161.11 2.39 o -1 -3 3 338.99 362.70 6.43 o 0 -3 3 73.54 65.82 1.59 o 1 -3 3 276.62 287.22 6.91 o 2 -3 3 66.21 58.20 1.91 o 3 -3 3 52.88 54.23 1.48 o 4 -3 3 76.50 75.16 5.05 o -5 -2 3 1.79 2.68 2.49 o -4 -2 3 106.15 109.46 4.25 o -3 -2 3 51.87 56.07 2.66 o -2 -2 3 123.85 109.11 1.79 o -1 -2 3 759.32 789.84 21.26 o 0 -2 3 260.44 275.32 2.16 o 1 -2 3 559.27 574.03 25.36 o 2 -2 3 1.14 1.72 0.62 o 3 -2 3 107.46 103.28 1.70 o 4 -2 3 118.79 122.19 10.66 o -5 -1 3 2.12 1.78 2.21 o -4 -1 3 90.12 105.65 3.95 o -3 -1 3 103.18 94.21 3.00 o -2 -1 3 6.33 4.76 0.94 o -1 -1 3 758.56 732.19 16.96 o 0 -1 3 283.40 285.06 9.11 o 1 -1 3 502.37 503.71 32.46 o 2 -1 3 1283.94 1307.41 57.57 o 3 -1 3 0.10 1.58 0.90 o 4 -1 3 36.36 31.97 4.64 o -5 0 3 4.28 1.08 1.32 o -4 0 3 28.22 27.08 1.70 o -3 0 3 177.92 196.70 19.04 o -2 0 3 254.13 285.68 18.83 o -1 0 3 280.76 262.15 1.91 o 0 0 3 747.12 746.50 3.17 o 1 0 3 409.78 432.09 2.11 o 2 0 3 106.16 99.31 9.29 o 3 0 3 68.01 69.85 11.84 o 4 0 3 93.87 81.42 11.09 o -5 1 3 176.82 194.31 18.67 o -4 1 3 54.22 63.35 5.40 o -3 1 3 0.13 0.00 0.67 o -2 1 3 1.75 4.96 1.30 o -1 1 3 944.70 1016.24 3.99 o 0 1 3 86.11 92.73 2.14 o 1 1 3 26.14 26.92 1.52 o 2 1 3 799.28 787.43 67.57 o 3 1 3 6.35 5.76 1.05 o 4 1 3 3.00 2.82 1.03 o -5 2 3 3.97 7.13 1.55 o -4 2 3 12.96 16.04 2.77 o -3 2 3 387.94 396.28 8.42 o -2 2 3 1.20 1.86 0.48 o -1 2 3 10.83 11.85 1.59 o 0 2 3 626.06 661.20 35.19 o 1 2 3 14.35 8.49 2.17 o 2 2 3 67.45 71.54 2.53 o -5 3 3 156.28 178.35 5.97 o -4 3 3 33.47 31.44 4.69 o -3 3 3 42.53 40.46 2.07 o -2 3 3 122.24 116.97 2.01 o -1 3 3 143.29 129.82 4.06 o 0 3 3 5.19 5.54 1.03 o 1 3 3 177.69 162.24 15.50 o 2 3 3 123.54 127.97 8.97 o 3 3 3 1.90 1.83 1.15 o 4 3 3 2.35 2.65 1.43 o -4 4 3 17.74 15.52 2.47 o -3 4 3 445.66 411.10 11.15 o -2 4 3 103.08 102.51 3.48 o -1 4 3 57.04 50.52 1.83 o 0 4 3 135.24 139.89 3.21 o 1 4 3 12.47 9.83 2.61 o 2 4 3 12.82 10.44 1.46 o 3 4 3 96.55 95.15 3.92 o -3 5 3 0.03 2.72 1.97 o -2 5 3 306.27 298.59 26.81 o -1 5 3 9.69 10.75 1.30 o 0 5 3 82.27 71.42 7.29 o 1 5 3 55.61 72.17 10.91 o 2 5 3 24.85 19.69 2.11 o -2 6 3 27.78 27.83 2.98 o -1 6 3 93.36 91.19 3.94 o 0 6 3 47.04 45.14 7.78 o 1 6 3 14.93 12.79 3.04 o -1 -7 4 5.18 4.60 1.89 o 0 -7 4 37.11 37.72 2.66 o 1 -7 4 58.31 63.88 4.60 o -2 -6 4 138.02 140.41 5.09 o -1 -6 4 75.48 78.15 2.81 o 0 -6 4 17.64 15.51 1.45 o 1 -6 4 5.67 6.05 1.17 o 2 -6 4 83.97 87.09 2.89 o 3 -6 4 29.13 32.36 2.19 o -3 -5 4 25.69 19.22 2.28 o -2 -5 4 36.94 39.09 2.68 o -1 -5 4 61.38 61.14 2.09 o 0 -5 4 304.13 314.18 10.86 o 1 -5 4 0.01 -0.10 0.82 o 2 -5 4 36.19 37.94 1.64 o 3 -5 4 9.45 15.57 2.51 o -4 -4 4 36.03 37.25 3.36 o -3 -4 4 51.56 52.87 2.75 o -2 -4 4 144.16 149.89 3.39 o -1 -4 4 56.00 58.56 8.98 o 0 -4 4 31.15 31.92 2.75 o 1 -4 4 225.58 236.43 2.39 o 2 -4 4 62.78 68.02 1.65 o 3 -4 4 18.97 18.37 1.57 o 4 -4 4 26.85 28.83 2.08 o -4 -3 4 21.17 30.63 2.55 o -3 -3 4 40.51 42.06 2.18 o -2 -3 4 0.58 0.82 0.51 o -1 -3 4 224.07 200.85 13.02 o 0 -3 4 312.24 295.54 4.34 o 1 -3 4 6.79 6.35 0.95 o 2 -3 4 327.04 335.20 10.16 o 3 -3 4 5.88 5.08 1.22 o 4 -3 4 32.15 24.69 3.60 o -5 -2 4 16.12 20.74 3.18 o -4 -2 4 9.27 7.73 1.95 o -3 -2 4 146.26 153.46 2.36 o -2 -2 4 98.17 96.72 1.70 o -1 -2 4 1.83 0.13 0.57 o 0 -2 4 169.82 145.18 6.18 o 1 -2 4 339.04 340.91 21.58 o 2 -2 4 170.71 179.97 12.58 o 3 -2 4 408.85 391.79 15.79 o 4 -2 4 4.05 9.19 3.25 o -5 -1 4 144.39 159.87 5.71 o -4 -1 4 16.86 15.17 1.97 o -3 -1 4 4.54 5.87 1.11 o -2 -1 4 148.22 126.31 2.91 o -1 -1 4 439.03 421.99 12.17 o 0 -1 4 12.66 11.99 0.76 o 1 -1 4 20.87 18.40 0.83 o 2 -1 4 214.00 194.07 14.36 o 3 -1 4 111.76 108.29 9.08 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