#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017684.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_2017684_Fobs loop_ _publ_author_name 'Wicher, Barbara' 'Gdaniec, Maria' _publ_section_title ; Polymorphs of DABCO monohydrate as structural analogues of NaCl ; _journal_coeditor_code SF3127 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o270 _journal_page_last o273 _journal_volume 66 _journal_year 2010 _space_group_IT_number 144 _symmetry_space_group_name_Hall 'P 31' _symmetry_space_group_name_H-M 'P 31' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.0380 _cell_length_b 11.0380 _cell_length_c 15.2660 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7951 _[local]_cod_data_source_file sf3127IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' b in P3(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 64.77 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 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 0 1 0 1.95 2.19 0.03 o -1 2 0 27.84 21.06 0.21 o 0 2 0 4.28 5.41 0.09 o -2 3 0 39.01 30.49 0.62 o -1 3 0 65.50 64.83 0.29 o -3 4 0 302.15 310.08 0.87 o -2 4 0 416.54 428.19 0.92 o -1 4 0 166.82 149.54 1.21 o 0 4 0 123.98 120.72 0.59 o -4 5 0 573.59 576.28 1.59 o -3 5 0 398.02 386.94 3.89 o -2 5 0 357.91 385.97 1.03 o -1 5 0 638.73 667.59 2.43 o 0 5 0 2.71 4.39 0.26 o -5 6 0 320.16 366.96 2.75 o -4 6 0 46.09 62.93 0.60 o -3 6 0 30.51 49.41 4.25 o -2 6 0 147.44 135.61 0.75 o -1 6 0 234.17 265.41 1.21 o 0 6 0 230.03 244.60 2.35 o -6 7 0 91.06 90.06 0.98 o -5 7 0 313.02 351.45 2.68 o -4 7 0 29.43 40.04 0.50 o -3 7 0 404.99 444.46 1.92 o -2 7 0 415.23 405.14 5.23 o -1 7 0 91.07 106.55 1.29 o 0 7 0 5.38 7.34 0.33 o -7 8 0 318.28 288.34 1.35 o -6 8 0 1.85 1.08 0.21 o -5 8 0 43.26 43.25 0.81 o -4 8 0 16.76 17.38 0.47 o -3 8 0 194.78 198.33 4.04 o -2 8 0 1.18 1.24 0.24 o -1 8 0 195.38 190.91 0.84 o 0 8 0 125.84 107.43 0.81 o -8 9 0 131.80 128.02 1.13 o -7 9 0 112.42 110.77 1.03 o -6 9 0 144.51 159.50 1.02 o -5 9 0 74.75 68.44 0.49 o -4 9 0 22.55 25.93 0.54 o -3 9 0 210.83 217.51 1.29 o -2 9 0 2.73 3.07 0.37 o -1 9 0 84.48 76.14 0.58 o 0 9 0 268.95 291.33 1.76 o -9 10 0 17.11 18.95 0.35 o -8 10 0 114.93 115.00 1.36 o -7 10 0 90.24 84.36 1.95 o -6 10 0 274.21 261.48 1.31 o -5 10 0 422.76 401.50 2.67 o -4 10 0 170.83 161.48 1.04 o -3 10 0 262.77 251.71 3.67 o -2 10 0 41.19 45.02 0.58 o -1 10 0 12.92 12.61 0.37 o 0 10 0 1.00 0.82 0.28 o -10 11 0 15.26 15.93 0.33 o -9 11 0 7.68 6.78 0.28 o -8 11 0 29.03 28.40 0.49 o -7 11 0 10.19 6.43 0.27 o -6 11 0 62.50 59.71 0.58 o -5 11 0 5.52 5.88 0.47 o -4 11 0 0.58 0.40 0.22 o -3 11 0 39.35 41.16 0.83 o -2 11 0 34.77 35.61 1.30 o -1 11 0 29.18 30.50 0.55 o 0 11 0 7.81 6.38 0.26 o -11 12 0 0.77 0.22 0.16 o -10 12 0 4.82 3.38 0.25 o -9 12 0 15.58 13.32 0.46 o -8 12 0 9.25 8.79 0.38 o -7 12 0 0.82 1.07 0.25 o -6 12 0 4.76 3.85 0.38 o -5 12 0 0.51 0.59 0.21 o -4 12 0 13.96 10.30 0.31 o -3 12 0 16.78 14.13 0.33 o -2 12 0 10.26 11.05 0.29 o -1 12 0 11.12 12.43 0.52 o -10 13 0 18.33 19.93 0.45 o -9 13 0 30.04 27.57 0.62 o -8 13 0 1.54 0.49 0.37 o -7 13 0 12.46 10.33 0.52 o -6 13 0 30.16 30.06 0.70 o -4 13 0 2.75 2.00 0.33 o -3 13 0 2.82 3.43 0.30 o -1 1 1 10.25 7.84 0.05 o 0 1 1 41.85 28.29 0.32 o 1 1 1 525.63 598.05 4.18 o -3 2 1 368.91 346.02 2.02 o -2 2 1 371.82 407.42 2.34 o 0 2 1 416.82 460.80 5.15 o 1 2 1 455.13 402.32 2.78 o -5 3 1 49.88 49.30 0.37 o -4 3 1 926.54 911.07 2.27 o -3 3 1 443.73 419.88 2.95 o -2 3 1 0.98 1.64 0.05 o -1 3 1 1.76 2.32 0.06 o 0 3 1 346.43 369.33 2.46 o 1 3 1 348.57 338.12 1.88 o 2 3 1 93.90 85.32 0.80 o 3 3 1 30.35 22.11 0.37 o -7 4 1 15.01 14.39 0.35 o -6 4 1 113.76 128.90 1.32 o -5 4 1 73.97 81.25 0.46 o -4 4 1 249.78 231.39 1.99 o -3 4 1 112.32 102.96 0.79 o -2 4 1 209.43 203.46 1.12 o -1 4 1 98.08 83.31 0.69 o 0 4 1 124.30 106.34 0.95 o 1 4 1 526.63 416.04 2.47 o 2 4 1 4.91 5.67 0.19 o 3 4 1 49.47 53.66 0.90 o 4 4 1 130.10 125.26 1.68 o -9 5 1 383.41 366.35 1.76 o -8 5 1 32.32 33.18 1.36 o -7 5 1 52.69 59.62 0.85 o -6 5 1 129.58 156.53 0.81 o -5 5 1 232.36 244.70 1.95 o -4 5 1 3664.33 3806.56 32.80 o -3 5 1 164.36 166.20 0.51 o -2 5 1 108.92 99.85 0.57 o -1 5 1 3471.88 3695.25 17.02 o 0 5 1 496.82 503.81 3.95 o 1 5 1 153.61 168.68 0.83 o 2 5 1 91.55 103.07 1.64 o 3 5 1 1.03 1.06 0.29 o 4 5 1 146.28 145.52 2.41 o 5 5 1 12.12 12.84 0.47 o -11 6 1 75.23 70.79 1.25 o -10 6 1 15.49 16.25 0.36 o -9 6 1 694.52 667.24 2.09 o -8 6 1 141.06 148.39 1.37 o -7 6 1 536.92 561.90 6.56 o -6 6 1 1151.02 1237.35 2.44 o -5 6 1 49.15 39.33 0.43 o -4 6 1 76.16 74.61 0.73 o -3 6 1 37.12 40.94 0.48 o -2 6 1 83.49 77.89 0.53 o -1 6 1 7.38 7.22 0.23 o 0 6 1 540.89 560.74 3.03 o 1 6 1 705.93 750.68 8.49 o 2 6 1 365.04 331.80 1.58 o 3 6 1 327.44 348.62 1.37 o 4 6 1 32.39 30.87 0.37 o 5 6 1 130.65 124.31 0.92 o 6 6 1 5.56 7.85 0.33 o -13 7 1 3.89 3.82 0.36 o -12 7 1 2.62 2.19 0.23 o -11 7 1 48.37 48.25 0.52 o -10 7 1 8.44 9.84 0.32 o -9 7 1 93.20 93.72 0.77 o -8 7 1 118.36 114.29 0.99 o -7 7 1 35.05 38.09 0.63 o -6 7 1 8.42 10.55 0.49 o -5 7 1 278.42 300.58 2.64 o -4 7 1 96.58 108.62 1.27 o -3 7 1 302.10 306.05 1.82 o -2 7 1 458.50 474.64 2.61 o -1 7 1 61.71 54.77 0.60 o 0 7 1 0.69 0.25 0.21 o 1 7 1 166.48 152.59 1.25 o 2 7 1 116.66 128.20 1.55 o 3 7 1 1.76 1.27 0.23 o 4 7 1 53.40 52.46 0.53 o 5 7 1 5.21 4.89 0.43 o 6 7 1 3.63 3.99 0.51 o -13 8 1 16.03 16.35 0.41 o -12 8 1 14.90 13.37 0.36 o -11 8 1 42.94 48.43 0.65 o -10 8 1 91.89 90.04 0.78 o -9 8 1 22.58 23.06 0.46 o -8 8 1 37.11 34.05 0.43 o -7 8 1 21.56 20.78 0.42 o -6 8 1 25.28 25.10 0.35 o -5 8 1 29.39 29.54 0.60 o -4 8 1 294.27 329.37 1.94 o -3 8 1 26.60 31.21 0.78 o -2 8 1 15.02 15.22 0.53 o -1 8 1 72.12 66.04 0.90 o 0 8 1 71.57 75.89 1.25 o 1 8 1 33.00 26.03 0.43 o 2 8 1 80.64 81.13 0.82 o 3 8 1 5.94 5.05 0.30 o 4 8 1 7.66 7.68 0.36 o 5 8 1 11.77 13.51 0.54 o -13 9 1 7.23 5.83 0.61 o -12 9 1 36.99 35.47 0.73 o -11 9 1 19.04 15.96 1.22 o -10 9 1 63.93 62.39 0.82 o -9 9 1 351.80 335.47 2.65 o -8 9 1 38.55 41.38 0.93 o -7 9 1 45.60 44.71 0.51 o -6 9 1 23.89 22.62 0.94 o -5 9 1 223.98 208.44 0.88 o -4 9 1 196.24 179.72 0.78 o -3 9 1 64.68 60.05 0.90 o -2 9 1 12.28 11.95 0.38 o -1 9 1 53.89 51.68 0.58 o 0 9 1 162.26 156.67 1.57 o 1 9 1 90.13 89.14 0.89 o 2 9 1 33.07 34.71 0.47 o 3 9 1 27.47 29.21 0.48 o 4 9 1 29.05 30.10 0.64 o -13 10 1 20.76 16.93 0.46 o -12 10 1 24.91 21.03 1.10 o -11 10 1 18.17 17.64 0.72 o -10 10 1 12.82 11.10 0.38 o -9 10 1 8.77 9.23 0.40 o -8 10 1 72.89 87.95 1.13 o -7 10 1 69.31 64.24 0.57 o -6 10 1 96.06 93.00 0.69 o -5 10 1 52.16 56.77 0.73 o -4 10 1 137.25 135.80 0.81 o -3 10 1 95.23 94.16 0.70 o -2 10 1 104.19 108.36 0.84 o -1 10 1 8.55 8.66 0.30 o 0 10 1 4.65 5.29 0.34 o 1 10 1 7.26 5.10 0.23 o 2 10 1 3.90 3.81 0.19 o 3 10 1 23.46 21.82 0.47 o -12 11 1 8.49 10.92 0.43 o -11 11 1 0.15 0.00 0.21 o -10 11 1 26.35 22.45 0.50 o -9 11 1 15.97 14.10 0.43 o -8 11 1 11.04 12.20 0.48 o -7 11 1 7.57 7.26 0.40 o -6 11 1 25.29 25.82 0.46 o -5 11 1 31.92 28.80 0.47 o -4 11 1 22.92 20.85 0.37 o -3 11 1 9.28 11.89 0.49 o -2 11 1 10.34 8.07 0.26 o -1 11 1 28.92 25.88 0.52 o 0 11 1 0.56 0.74 0.15 o 1 11 1 3.79 3.60 0.19 o -12 12 1 10.51 8.40 0.32 o -11 12 1 2.94 3.01 0.18 o -10 12 1 0.95 0.84 0.28 o -9 12 1 3.01 3.05 0.49 o -8 12 1 19.99 15.18 1.24 o -7 12 1 20.54 17.89 0.97 o -6 12 1 0.15 0.11 0.35 o -5 12 1 107.31 106.58 1.07 o -4 12 1 0.80 0.68 0.33 o -3 12 1 0.00 0.50 0.29 o -2 12 1 11.11 10.18 0.38 o -1 12 1 5.97 5.18 0.44 o -10 13 1 7.60 8.60 0.32 o -9 13 1 2.43 3.70 0.36 o -8 13 1 9.97 12.21 0.52 o -7 13 1 17.29 14.56 0.58 o -6 13 1 6.24 5.57 0.44 o -5 13 1 3.34 2.54 0.35 o -4 13 1 23.24 20.48 0.58 o -3 13 1 6.13 4.60 0.32 o -1 1 2 4.51 11.07 0.15 o 0 1 2 0.73 5.61 0.11 o -3 2 2 162.89 101.58 0.85 o -2 2 2 44.55 35.56 0.41 o -1 2 2 127.23 109.67 1.01 o 0 2 2 57.45 42.59 0.44 o 1 2 2 55.50 59.23 0.35 o 2 2 2 4005.20 3996.99 35.41 o -5 3 2 71.24 58.89 0.50 o -4 3 2 2074.06 2079.26 34.03 o -3 3 2 384.79 331.46 2.37 o -2 3 2 4.12 6.87 0.30 o -1 3 2 182.19 168.14 0.65 o 0 3 2 135.87 122.58 1.42 o 1 3 2 1638.91 1791.85 9.77 o 2 3 2 21.79 21.72 0.38 o 3 3 2 400.04 428.08 1.49 o -7 4 2 101.08 132.17 4.82 o -6 4 2 224.97 181.70 1.60 o -5 4 2 185.54 163.82 1.92 o -4 4 2 1319.61 1295.34 12.81 o -3 4 2 80.83 77.26 0.52 o -2 4 2 32.27 23.50 0.23 o -1 4 2 63.65 66.37 0.76 o 0 4 2 774.96 813.61 6.18 o 1 4 2 251.88 244.14 2.24 o 2 4 2 154.23 182.28 1.57 o 3 4 2 111.93 128.91 1.20 o 4 4 2 503.02 525.31 3.75 o -9 5 2 345.06 295.22 3.20 o -8 5 2 8.23 9.03 0.48 o -7 5 2 176.31 193.81 1.79 o -6 5 2 529.06 562.84 2.43 o -5 5 2 428.46 437.84 1.69 o -4 5 2 231.89 247.72 1.77 o -3 5 2 48.44 46.11 0.52 o -2 5 2 60.78 63.32 0.49 o -1 5 2 151.25 140.25 0.62 o 0 5 2 341.48 417.79 3.33 o 1 5 2 101.59 104.57 1.17 o 2 5 2 294.98 320.79 1.99 o 3 5 2 88.07 101.23 1.06 o 4 5 2 118.47 108.46 0.97 o 5 5 2 8.72 8.03 0.27 o -11 6 2 0.39 0.74 0.26 o -10 6 2 95.06 89.31 0.99 o -9 6 2 253.05 235.59 3.02 o -8 6 2 243.91 238.91 1.15 o -7 6 2 112.63 106.72 1.02 o -6 6 2 169.21 188.35 0.93 o -5 6 2 8.69 9.50 0.25 o -4 6 2 7.19 4.88 0.29 o -3 6 2 348.86 360.76 2.09 o -2 6 2 54.18 46.31 0.44 o -1 6 2 40.64 57.50 0.71 o 0 6 2 351.61 413.51 1.40 o 1 6 2 43.75 44.59 0.68 o 2 6 2 152.61 163.23 1.33 o 3 6 2 555.82 522.47 2.35 o 4 6 2 44.35 51.66 0.46 o 5 6 2 0.43 0.72 0.21 o 6 6 2 49.88 56.41 0.64 o -13 7 2 17.59 18.18 0.91 o -12 7 2 16.71 16.77 0.39 o -11 7 2 10.80 8.88 0.30 o -10 7 2 9.97 6.93 0.33 o -9 7 2 57.23 59.69 0.63 o -8 7 2 511.29 514.02 5.62 o -7 7 2 192.01 190.16 1.30 o -6 7 2 46.23 48.87 1.00 o -5 7 2 54.34 64.78 1.24 o -4 7 2 347.53 321.06 2.03 o -3 7 2 146.99 136.34 1.30 o -2 7 2 26.01 30.38 0.56 o -1 7 2 118.54 122.95 1.06 o 0 7 2 73.15 81.02 0.83 o 1 7 2 697.67 664.31 2.08 o 2 7 2 144.32 125.71 0.88 o 3 7 2 0.11 0.01 0.22 o 4 7 2 8.47 8.91 0.31 o 5 7 2 90.41 88.58 1.55 o 6 7 2 12.33 12.14 0.33 o -13 8 2 36.13 31.73 0.42 o -12 8 2 58.39 65.21 0.89 o -11 8 2 14.26 17.32 0.42 o -10 8 2 174.83 176.50 1.35 o -9 8 2 239.20 237.90 2.28 o -8 8 2 108.50 101.69 0.89 o -7 8 2 90.52 90.45 0.98 o -6 8 2 29.66 24.17 0.55 o -5 8 2 35.61 40.09 0.99 o -4 8 2 644.66 625.32 6.47 o -3 8 2 6.90 4.90 0.34 o -2 8 2 9.87 8.97 0.44 o -1 8 2 39.90 35.20 0.61 o 0 8 2 489.65 442.87 9.72 o 1 8 2 216.57 211.21 2.01 o 2 8 2 49.98 54.98 0.67 o 3 8 2 49.93 51.99 0.85 o 4 8 2 3.37 5.00 0.29 o 5 8 2 25.32 24.11 1.45 o -13 9 2 30.92 27.38 0.51 o -12 9 2 21.00 28.34 0.93 o -11 9 2 7.58 5.25 0.38 o -10 9 2 64.51 62.88 0.84 o -9 9 2 15.70 13.48 0.52 o -8 9 2 39.43 40.23 0.54 o -7 9 2 29.37 24.74 0.84 o -6 9 2 79.14 80.92 1.14 o -5 9 2 122.17 125.55 1.10 o -4 9 2 47.63 49.08 0.71 o -3 9 2 93.21 93.04 0.78 o -2 9 2 65.15 66.66 1.08 o -1 9 2 68.10 60.60 0.57 o 0 9 2 155.12 154.97 1.00 o 1 9 2 24.77 22.82 0.79 o 2 9 2 3.38 2.81 0.25 o 3 9 2 33.39 37.27 0.48 o 4 9 2 15.52 14.22 1.69 o -13 10 2 20.67 21.34 0.49 o -12 10 2 25.49 27.71 0.74 o -11 10 2 63.13 65.69 0.90 o -10 10 2 49.98 51.42 0.74 o -9 10 2 12.23 14.05 0.63 o -8 10 2 9.91 10.82 0.46 o -7 10 2 22.45 24.16 0.88 o -6 10 2 18.58 17.33 0.37 o -5 10 2 37.00 25.92 0.52 o -4 10 2 21.62 22.26 0.45 o -3 10 2 3.63 5.06 0.52 o -2 10 2 25.19 27.78 0.41 o -1 10 2 27.33 28.86 0.64 o 0 10 2 25.01 26.08 0.56 o 1 10 2 41.67 40.26 0.51 o 2 10 2 21.53 21.36 0.38 o 3 10 2 6.58 6.54 0.31 o -12 11 2 2.30 2.12 0.19 o -11 11 2 11.85 14.34 0.68 o -10 11 2 4.51 6.11 0.36 o -9 11 2 17.81 19.32 0.53 o -8 11 2 55.05 57.53 1.01 o -7 11 2 92.30 92.46 1.16 o -6 11 2 73.75 64.88 1.01 o -5 11 2 154.88 143.82 1.72 o -4 11 2 34.52 38.03 1.49 o -3 11 2 31.90 35.22 0.45 o -2 11 2 2.86 2.96 0.24 o -1 11 2 8.90 9.09 0.33 o 0 11 2 3.24 2.84 0.19 o 1 11 2 9.69 6.90 0.39 o -11 12 2 1.30 1.79 0.35 o -10 12 2 3.78 3.80 0.28 o -9 12 2 8.55 9.58 0.39 o -8 12 2 32.96 31.33 0.58 o -7 12 2 8.08 12.84 0.74 o -6 12 2 32.25 32.15 0.62 o -5 12 2 1.26 1.07 0.35 o -4 12 2 4.05 4.99 0.39 o -3 12 2 35.30 35.38 0.61 o -2 12 2 13.80 13.20 0.94 o -1 12 2 3.29 2.78 0.13 o -10 13 2 16.65 16.04 0.42 o -9 13 2 19.50 19.33 0.82 o -8 13 2 16.99 18.08 0.58 o -7 13 2 8.07 9.43 0.51 o -6 13 2 7.17 5.73 0.44 o -5 13 2 6.09 6.97 0.41 o -4 13 2 3.09 4.34 0.36 o -3 13 2 16.00 12.67 0.41 o -1 1 3 788.05 813.77 5.61 o 0 1 3 375.28 416.11 2.34 o 1 1 3 154.13 127.27 0.84 o -3 2 3 256.19 244.60 1.60 o -2 2 3 92.54 97.15 1.01 o -1 2 3 1283.40 1201.24 5.56 o 0 2 3 170.93 191.38 0.68 o 1 2 3 51.02 45.30 0.71 o 2 2 3 818.12 922.18 6.71 o -5 3 3 1652.71 1718.46 8.69 o -4 3 3 1011.49 1024.70 7.34 o -2 3 3 329.98 322.79 4.51 o -1 3 3 266.15 256.22 1.05 o 1 3 3 828.04 865.39 5.78 o 2 3 3 1874.15 1893.51 10.87 o 3 3 3 881.53 859.59 2.15 o 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