#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/52/2215258.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_2215258_Fobs loop_ _publ_author_name 'Van Hecke, Kristof' 'Cartuyvels, Els' 'Parac-Vogt, Tatjana N.' 'G\"orller-Walrand, Christiane' 'Van Meervelt, Luc' _publ_section_title ; Poly[\m~2~-L-alanine-\m~3~-nitrato-sodium(I)] ; _journal_coeditor_code RT2007 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2354 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.3477 _cell_length_b 9.1719 _cell_length_c 13.5284 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high .8188 _[local]_cod_data_source_file rt2007Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Wg146 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.91 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 15513.88 11075.67 256.54 o 4 0 0 4561.99 4115.48 48.68 o 6 0 0 1117.79 1079.93 20.55 o 1 1 0 229.60 268.26 6.47 o 2 1 0 21.33 18.04 3.57 o 3 1 0 240.17 252.07 19.46 o 4 1 0 50.41 50.60 3.16 o 5 1 0 287.50 290.26 7.48 o 6 1 0 28.94 29.49 3.20 o 0 2 0 2801.39 2567.85 51.52 o 1 2 0 12.41 11.33 2.39 o 2 2 0 7907.46 6119.90 91.01 o 3 2 0 2.36 -.79 5.39 o 4 2 0 123.72 115.12 4.10 o 5 2 0 115.62 112.03 5.79 o 6 2 0 46.87 47.22 4.37 o 1 3 0 3192.55 2747.86 38.50 o 2 3 0 43.64 39.51 2.89 o 3 3 0 2416.21 2403.69 64.26 o 4 3 0 4.94 6.32 2.40 o 5 3 0 191.64 182.50 6.77 o 6 3 0 6.46 2.78 2.31 o 0 4 0 414.20 415.85 13.65 o 1 4 0 262.85 294.18 8.00 o 2 4 0 523.55 584.61 12.56 o 3 4 0 216.14 234.64 12.47 o 4 4 0 3.67 4.45 2.43 o 5 4 0 51.88 45.06 4.30 o 6 4 0 4.81 8.03 2.43 o 1 5 0 632.98 698.84 15.33 o 2 5 0 .67 .71 2.08 o 3 5 0 1.39 -.22 1.96 o 4 5 0 7.92 6.31 2.64 o 5 5 0 251.07 256.33 7.51 o 0 6 0 2923.77 2899.43 62.83 o 1 6 0 117.09 136.28 6.78 o 2 6 0 507.38 512.04 8.85 o 3 6 0 242.77 213.76 6.56 o 4 6 0 409.32 418.46 10.21 o 5 6 0 54.68 63.71 4.24 o 1 7 0 4.00 4.54 1.69 o 2 7 0 7.45 6.09 2.09 o 3 7 0 333.20 334.53 9.10 o 4 7 0 2.86 2.21 3.33 o 0 8 0 406.03 409.82 9.73 o 1 8 0 37.28 33.23 2.79 o 2 8 0 169.35 165.41 4.59 o 3 8 0 166.45 188.20 9.29 o 4 8 0 21.52 16.32 5.13 o 1 9 0 353.11 342.11 6.51 o 2 9 0 .27 .53 1.97 o 3 9 0 496.65 468.82 13.16 o 0 10 0 1.06 1.69 2.38 o 1 10 0 1.03 2.41 1.82 o 2 10 0 25.14 24.06 3.03 o 1 11 0 96.33 89.22 6.32 o 1 0 1 6.61 6.24 1.22 o 2 0 1 .30 -1.53 2.65 o 3 0 1 2.99 3.76 5.48 o 4 0 1 5.96 6.51 1.97 o 5 0 1 82.28 73.31 4.13 o 6 0 1 .03 -.19 2.03 o -6 1 1 62.50 60.43 3.92 o -5 1 1 256.51 254.03 6.44 o -4 1 1 120.50 113.46 4.23 o -3 1 1 847.01 903.62 34.26 o -2 1 1 523.11 567.49 20.15 o -1 1 1 1254.33 1227.87 19.92 o 0 1 1 809.14 746.25 12.01 o 1 1 1 1256.94 1334.30 18.97 o 2 1 1 522.77 521.22 14.72 o 3 1 1 861.55 1051.21 25.78 o 4 1 1 120.99 118.47 3.88 o 5 1 1 256.42 242.39 6.85 o 6 1 1 63.00 60.89 4.32 o -6 2 1 60.83 58.47 4.40 o -5 2 1 41.90 40.99 4.25 o -4 2 1 292.28 254.33 6.93 o -3 2 1 237.28 275.68 13.02 o -2 2 1 1965.37 2058.21 37.26 o -1 2 1 815.88 839.51 16.10 o 0 2 1 377.83 429.17 11.78 o 1 2 1 814.77 898.36 16.23 o 2 2 1 1970.38 1982.81 25.65 o 3 2 1 236.98 206.30 9.57 o 4 2 1 292.65 283.06 6.87 o 5 2 1 41.10 34.73 3.40 o 6 2 1 62.06 53.91 4.71 o -6 3 1 22.39 19.20 3.22 o -5 3 1 731.99 768.18 17.89 o -4 3 1 42.94 37.06 3.55 o -3 3 1 143.32 144.69 9.69 o -2 3 1 1047.55 1037.42 16.44 o -1 3 1 1765.94 1588.49 27.97 o 0 3 1 4940.88 5016.61 77.01 o 1 3 1 1777.17 1756.98 21.48 o 2 3 1 1045.86 1083.52 17.41 o 3 3 1 149.92 132.74 8.10 o 4 3 1 42.92 45.80 3.37 o 5 3 1 729.38 739.28 13.34 o 6 3 1 22.61 24.83 3.45 o -6 4 1 118.26 109.94 4.66 o -5 4 1 120.64 128.54 5.81 o -4 4 1 268.15 255.52 8.11 o -3 4 1 104.13 79.49 8.37 o -2 4 1 59.07 51.15 3.57 o -1 4 1 340.83 358.82 8.01 o 0 4 1 2634.17 2713.15 34.94 o 1 4 1 342.00 362.85 9.19 o 2 4 1 61.40 61.04 4.14 o 3 4 1 104.44 95.54 4.53 o 4 4 1 274.51 269.75 7.50 o 5 4 1 121.03 120.31 5.52 o 6 4 1 123.94 118.43 5.92 o -5 5 1 21.53 22.76 3.11 o -4 5 1 8.34 5.73 2.77 o -3 5 1 209.24 211.41 6.30 o -2 5 1 433.45 412.46 12.17 o -1 5 1 9.01 7.56 2.10 o 0 5 1 1825.57 2138.48 32.95 o 1 5 1 12.26 10.15 2.47 o 2 5 1 432.80 450.03 12.95 o 3 5 1 212.60 206.85 5.29 o 4 5 1 8.25 7.78 2.55 o 5 5 1 25.10 25.24 3.36 o -5 6 1 5.24 6.43 2.36 o -4 6 1 257.13 247.88 7.48 o -3 6 1 24.05 22.08 3.69 o -2 6 1 1652.82 1620.91 24.70 o -1 6 1 12.73 11.61 2.96 o 0 6 1 110.76 119.25 6.35 o 1 6 1 12.27 10.83 2.74 o 2 6 1 1646.24 1738.51 18.16 o 3 6 1 24.54 23.49 2.98 o 4 6 1 258.20 273.89 7.37 o 5 6 1 5.40 8.82 2.43 o -4 7 1 55.32 45.89 5.69 o -3 7 1 32.88 26.55 5.08 o -2 7 1 3.34 3.67 2.14 o -1 7 1 63.55 54.63 2.95 o 0 7 1 113.96 120.58 3.53 o 1 7 1 59.96 63.28 3.40 o 2 7 1 3.32 5.10 1.80 o 3 7 1 29.61 29.35 3.34 o 4 7 1 54.86 48.05 4.64 o -4 8 1 .91 3.36 4.30 o -3 8 1 8.76 7.68 4.91 o -2 8 1 216.28 211.09 5.90 o -1 8 1 5.39 5.22 1.75 o 0 8 1 68.42 61.21 3.30 o 1 8 1 5.56 4.99 1.77 o 2 8 1 215.73 216.13 5.58 o 3 8 1 8.67 6.84 2.76 o 4 8 1 .48 2.17 3.54 o -3 9 1 100.20 102.46 6.28 o -2 9 1 9.96 8.78 2.82 o -1 9 1 170.68 166.43 4.66 o 0 9 1 4.34 4.96 1.75 o 1 9 1 165.21 160.20 4.70 o 2 9 1 9.85 11.13 2.29 o 3 9 1 95.42 94.38 6.36 o -2 10 1 18.34 18.45 3.25 o -1 10 1 11.80 19.11 2.35 o 0 10 1 118.47 118.41 3.98 o 1 10 1 11.76 16.81 2.21 o 2 10 1 18.08 18.37 2.33 o -1 11 1 33.24 33.56 4.88 o 0 11 1 3.13 4.15 1.81 o 1 11 1 32.83 32.21 4.30 o 0 0 2 1144.35 1404.16 37.10 o 1 0 2 360.12 341.64 8.54 o 2 0 2 264.78 329.97 9.03 o 3 0 2 64.30 58.91 5.91 o 4 0 2 1425.04 1399.39 16.18 o 5 0 2 112.42 119.59 4.53 o 6 0 2 295.74 330.65 6.24 o -6 1 2 1.34 .83 2.31 o -5 1 2 66.41 70.80 4.37 o -4 1 2 9.88 7.68 2.30 o -3 1 2 12.88 7.59 3.39 o -2 1 2 164.59 157.60 6.22 o -1 1 2 165.28 121.20 5.38 o 0 1 2 271.02 264.06 6.30 o 1 1 2 162.66 131.75 5.01 o 2 1 2 163.20 163.93 6.25 o 3 1 2 15.00 6.67 3.50 o 4 1 2 9.79 7.43 1.94 o 5 1 2 66.07 61.46 4.15 o 6 1 2 1.19 3.31 2.05 o -6 2 2 52.28 68.77 4.08 o -5 2 2 91.04 68.81 5.21 o -4 2 2 104.51 105.17 5.13 o -3 2 2 16.99 12.63 4.10 o -2 2 2 1098.45 986.79 25.66 o -1 2 2 234.39 218.88 7.47 o 0 2 2 5258.10 4623.52 68.20 o 1 2 2 233.81 238.13 7.47 o 2 2 2 1109.22 1112.23 15.72 o 3 2 2 16.46 14.09 3.87 o 4 2 2 108.76 88.49 4.17 o 5 2 2 91.16 76.26 4.34 o 6 2 2 55.78 62.44 3.98 o -6 3 2 33.67 30.14 3.57 o -5 3 2 6.38 4.97 2.59 o -4 3 2 46.72 51.19 4.50 o -3 3 2 611.94 618.08 19.31 o -2 3 2 63.67 54.04 7.38 o -1 3 2 40.09 30.46 4.16 o 0 3 2 348.99 379.89 13.94 o 1 3 2 41.24 32.74 2.35 o 2 3 2 63.36 60.95 3.57 o 3 3 2 613.51 647.30 20.26 o 4 3 2 46.51 49.06 3.62 o 5 3 2 7.84 10.30 2.48 o 6 3 2 33.49 38.81 3.47 o -6 4 2 201.94 208.69 8.09 o -5 4 2 56.18 65.74 5.76 o -4 4 2 760.74 827.89 14.34 o -3 4 2 443.84 472.50 14.04 o -2 4 2 149.53 142.83 7.33 o -1 4 2 678.95 667.69 12.28 o 0 4 2 3542.91 3522.24 43.65 o 1 4 2 682.17 635.62 12.57 o 2 4 2 151.49 143.22 6.55 o 3 4 2 446.50 436.72 8.26 o 4 4 2 760.78 747.77 13.47 o 5 4 2 54.54 52.05 3.89 o 6 4 2 201.95 192.96 7.44 o -5 5 2 30.34 34.16 4.49 o -4 5 2 35.30 35.29 4.08 o -3 5 2 254.67 289.92 8.36 o -2 5 2 192.67 193.74 7.57 o -1 5 2 57.34 60.56 4.13 o 0 5 2 96.91 110.96 5.34 o 1 5 2 57.49 66.46 4.32 o 2 5 2 191.67 212.78 9.19 o 3 5 2 256.70 264.74 6.42 o 4 5 2 34.08 35.93 3.65 o 5 5 2 31.79 32.86 3.30 o -5 6 2 102.28 103.04 6.17 o -4 6 2 81.69 92.68 6.57 o -3 6 2 508.24 481.19 16.27 o -2 6 2 30.09 26.89 2.96 o -1 6 2 520.43 529.69 14.20 o 0 6 2 84.22 80.67 5.27 o 1 6 2 522.53 527.54 15.23 o 2 6 2 29.73 30.10 2.44 o 3 6 2 511.16 536.69 10.39 o 4 6 2 81.79 79.02 5.31 o 5 6 2 101.71 109.74 5.24 o -4 7 2 32.57 33.69 4.81 o -3 7 2 361.56 390.12 14.81 o -2 7 2 12.02 12.33 3.03 o -1 7 2 172.19 165.29 4.12 o 0 7 2 50.94 38.34 2.40 o 1 7 2 171.02 172.67 4.23 o 2 7 2 11.72 10.85 1.99 o 3 7 2 360.65 361.93 7.41 o 4 7 2 31.22 34.07 3.82 o -4 8 2 341.08 370.32 15.16 o -3 8 2 68.10 73.13 9.49 o -2 8 2 425.38 392.43 9.20 o -1 8 2 38.26 37.49 2.67 o 0 8 2 155.85 131.08 3.77 o 1 8 2 38.56 34.39 2.79 o 2 8 2 426.08 431.19 7.11 o 3 8 2 68.53 66.80 4.06 o 4 8 2 341.92 363.31 7.53 o -2 9 2 20.56 23.42 4.11 o -1 9 2 26.98 30.03 2.42 o 0 9 2 .00 .96 1.58 o 1 9 2 26.19 31.43 2.85 o 2 9 2 19.95 16.22 2.43 o 3 9 2 251.80 265.54 9.52 o -2 10 2 140.36 140.02 9.22 o -1 10 2 77.98 88.73 4.52 o 0 10 2 6.24 6.52 1.99 o 1 10 2 78.02 78.78 3.57 o 2 10 2 140.11 146.83 3.58 o 0 11 2 1.94 1.26 1.67 o 1 0 3 2.11 -1.53 1.53 o 2 0 3 23.95 27.75 3.62 o 3 0 3 19.24 18.08 4.01 o 4 0 3 93.16 93.07 3.82 o 5 0 3 24.21 23.93 2.93 o 6 0 3 33.67 37.58 3.19 o -6 1 3 98.58 102.43 4.27 o -5 1 3 713.91 656.22 12.43 o -4 1 3 162.98 152.12 5.46 o -3 1 3 301.74 290.08 13.01 o -2 1 3 456.23 453.01 11.81 o -1 1 3 4464.74 4401.12 64.04 o 0 1 3 71.30 88.42 5.71 o 1 1 3 4465.76 3916.66 48.13 o 2 1 3 454.28 489.64 12.31 o 3 1 3 294.76 261.76 11.68 o 4 1 3 163.20 159.94 4.80 o 5 1 3 713.76 717.69 13.32 o 6 1 3 98.91 97.10 4.42 o -6 2 3 91.84 107.73 3.92 o -5 2 3 88.25 81.26 5.36 o -4 2 3 435.67 452.84 10.89 o -3 2 3 37.04 30.17 5.50 o -2 2 3 2798.56 2604.37 54.07 o -1 2 3 622.90 687.72 18.60 o 0 2 3 2476.85 2693.48 38.43 o 1 2 3 621.90 664.90 9.97 o 2 2 3 2799.69 2618.74 30.94 o 3 2 3 37.03 28.75 4.88 o 4 2 3 437.63 446.18 9.35 o 5 2 3 87.22 81.81 4.79 o 6 2 3 93.04 89.51 4.14 o -6 3 3 73.92 73.28 4.41 o -5 3 3 109.48 103.80 5.14 o -4 3 3 334.35 312.48 9.19 o -3 3 3 350.36 346.19 15.55 o -2 3 3 22.97 18.37 5.79 o -1 3 3 56.58 65.51 6.08 o 0 3 3 28.00 22.27 2.03 o 1 3 3 50.66 58.24 3.20 o 2 3 3 23.05 24.94 2.97 o 3 3 3 347.73 377.23 15.88 o 4 3 3 334.70 324.63 7.79 o 5 3 3 114.07 106.10 4.91 o 6 3 3 73.94 77.60 3.80 o -5 4 3 9.79 11.22 2.77 o -4 4 3 344.20 348.29 9.00 o -3 4 3 73.91 79.66 4.31 o -2 4 3 257.40 292.98 22.60 o -1 4 3 6.27 5.39 1.70 o 0 4 3 4031.50 4021.78 48.95 o 1 4 3 6.21 4.77 1.66 o 2 4 3 256.87 241.22 8.62 o 3 4 3 72.85 65.18 3.94 o 4 4 3 341.01 325.56 8.55 o 5 4 3 9.07 9.06 2.46 o -5 5 3 5.19 7.10 2.87 o -4 5 3 172.02 172.49 7.34 o -3 5 3 414.45 404.77 9.95 o -2 5 3 10.97 4.57 11.23 o -1 5 3 264.99 270.19 8.95 o 0 5 3 334.12 366.51 10.27 o 1 5 3 265.22 263.10 9.35 o 2 5 3 11.27 12.89 3.32 o 3 5 3 418.85 437.94 8.51 o 4 5 3 172.22 168.23 5.30 o 5 5 3 7.10 11.10 2.50 o -5 6 3 31.38 27.06 3.88 o -4 6 3 372.78 368.79 11.16 o -3 6 3 186.13 201.69 10.77 o -2 6 3 2194.30 2057.26 27.29 o -1 6 3 206.44 199.32 6.20 o 0 6 3 490.59 466.19 13.28 o 1 6 3 205.84 200.31 4.98 o 2 6 3 2200.07 2335.03 21.37 o 3 6 3 185.76 194.33 6.10 o 4 6 3 371.34 379.97 8.79 o 5 6 3 30.70 31.29 3.28 o -4 7 3 73.59 75.92 6.70 o -3 7 3 1046.93 854.38 22.47 o -2 7 3 8.16 7.66 3.16 o -1 7 3 2153.68 2149.22 20.57 o 0 7 3 65.07 62.61 2.88 o 1 7 3 2163.04 2209.40 20.99 o 2 7 3 9.00 9.70 1.89 o 3 7 3 1054.65 1081.92 15.17 o 4 7 3 73.90 77.48 4.44 o -3 8 3 29.51 25.52 4.76 o -2 8 3 22.30 17.81 6.26 o -1 8 3 191.92 169.67 4.46 o 0 8 3 362.14 336.54 6.09 o 1 8 3 192.31 201.02 4.89 o 2 8 3 24.67 26.21 2.36 o 3 8 3 30.08 28.90 3.15 o 4 8 3 51.39 55.11 3.52 o -3 9 3 581.51 666.06 22.53 o -2 9 3 11.93 11.62 5.05 o -1 9 3 1132.18 1216.79 14.00 o 0 9 3 4.48 5.32 1.82 o 1 9 3 1140.27 1189.89 14.08 o 2 9 3 11.74 15.40 2.26 o 3 9 3 588.83 603.27 14.68 o -2 10 3 264.33 286.64 13.43 o -1 10 3 15.60 11.82 2.30 o 0 10 3 6.65 5.57 1.96 o 1 10 3 15.76 11.90 1.89 o 2 10 3 265.20 252.02 4.52 o 0 11 3 40.86 36.18 5.15 o 0 0 4 20137.32 15861.83 259.70 o 1 0 4 2.91 3.31 2.14 o 2 0 4 446.82 413.95 11.97 o 3 0 4 145.75 151.49 9.49 o 4 0 4 396.73 392.53 7.45 o 5 0 4 .05 .20 2.12 o 6 0 4 115.29 109.10 5.70 o -6 1 4 10.30 10.10 2.19 o -5 1 4 48.82 45.63 3.98 o -4 1 4 50.68 44.75 3.57 o -3 1 4 24.54 22.03 4.71 o -2 1 4 139.50 143.36 7.43 o -1 1 4 60.33 96.39 5.06 o 0 1 4 498.00 607.48 16.80 o 1 1 4 56.89 95.44 4.16 o 2 1 4 138.73 141.96 7.09 o 3 1 4 25.26 23.69 4.97 o 4 1 4 51.86 49.10 3.17 o 5 1 4 47.13 43.12 3.89 o 6 1 4 10.68 11.38 2.92 o -6 2 4 42.06 43.61 3.38 o -5 2 4 26.92 29.58 3.97 o -4 2 4 161.36 158.40 6.04 o -3 2 4 127.45 126.19 9.33 o -2 2 4 1310.46 1247.88 25.70 o -1 2 4 116.28 123.61 9.57 o 0 2 4 137.55 153.31 8.49 o 1 2 4 119.52 119.47 4.30 o 2 2 4 1299.01 1325.18 21.99 o 3 2 4 130.12 108.90 8.27 o 4 2 4 155.78 141.99 4.67 o 5 2 4 26.20 21.60 2.90 o 6 2 4 37.94 36.43 3.13 o -6 3 4 44.20 36.57 3.53 o -5 3 4 17.59 20.65 3.17 o -4 3 4 103.31 101.07 5.32 o -3 3 4 568.47 604.98 12.55 o -2 3 4 441.34 435.04 20.70 o -1 3 4 128.08 94.66 5.36 o 0 3 4 316.27 290.10 7.74 o 1 3 4 130.20 97.21 4.49 o 2 3 4 441.97 425.20 10.60 o 3 3 4 565.74 576.35 10.00 o 4 3 4 103.05 95.36 4.65 o 5 3 4 17.23 21.11 3.01 o 6 3 4 43.73 46.26 3.69 o -5 4 4 241.99 264.01 7.33 o -4 4 4 91.16 98.87 5.47 o -3 4 4 377.81 376.78 8.96 o -2 4 4 153.93 156.51 15.61 o -1 4 4 1125.44 1193.46 25.55 o 0 4 4 995.05 1001.42 18.57 o 1 4 4 1135.09 1243.65 22.29 o 2 4 4 151.92 155.40 7.23 o 3 4 4 384.55 385.61 7.90 o 4 4 4 88.27 73.83 4.31 o 5 4 4 241.28 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