#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200402.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_2200402_Fobs loop_ _publ_author_name 'Mahmoudkhani, Amir H.' 'Langer, Vratislav' _publ_section_title ; Pillared layered hydrogen-bonded network in hexamethylenediammonium hydrogenphosphite ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o866 _journal_page_last o868 _journal_volume 57 _journal_year 2001 _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 94.751 _cell_angle_gamma 90.000 _cell_length_a 4.9330 _cell_length_b 8.9074 _cell_length_c 14.8407 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.8086 _[local]_cod_data_source_file bt6077Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' r in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 98.29 _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 9.86 21.53 2.73 o 4 0 0 132.35 155.84 16.59 o 6 0 0 61.55 67.76 10.56 o 1 1 0 2770.22 2723.75 46.91 o 2 1 0 2453.75 2386.47 45.95 o 3 1 0 0.96 3.19 1.85 o 4 1 0 264.66 269.14 9.63 o 5 1 0 5.76 8.18 5.28 o 6 1 0 2.50 -3.02 5.75 o 0 2 0 97.81 145.60 6.53 o 1 2 0 273.12 339.72 6.59 o 2 2 0 1033.01 1096.90 19.21 o 3 2 0 345.25 333.99 9.54 o 4 2 0 436.37 457.59 13.28 o 5 2 0 446.38 454.77 14.46 o 1 3 0 592.47 573.57 10.49 o 2 3 0 518.21 538.78 10.60 o 3 3 0 210.02 200.62 6.00 o 4 3 0 576.09 554.59 14.99 o 5 3 0 0.59 12.28 4.92 o 0 4 0 157.65 246.59 7.96 o 1 4 0 365.89 423.94 9.65 o 2 4 0 2203.81 2106.34 34.84 o 3 4 0 77.15 62.72 3.64 o 4 4 0 16.84 18.72 3.75 o 5 4 0 0.95 13.39 5.42 o 1 5 0 470.09 488.48 20.28 o 2 5 0 32.49 42.16 3.42 o 3 5 0 100.94 73.47 4.18 o 4 5 0 81.78 82.19 5.65 o 5 5 0 6.62 3.78 4.75 o 0 6 0 5.55 5.27 2.83 o 1 6 0 219.25 219.32 11.76 o 2 6 0 40.86 34.69 3.07 o 3 6 0 36.10 38.46 3.77 o 4 6 0 9.09 11.28 4.61 o 5 6 0 305.56 320.24 16.25 o 1 7 0 144.47 161.68 6.08 o 2 7 0 429.99 406.06 12.99 o 3 7 0 115.98 122.27 7.32 o 4 7 0 24.27 24.76 5.56 o 0 8 0 1701.03 2123.33 115.03 o 1 8 0 220.01 259.43 19.11 o 2 8 0 143.49 133.78 11.48 o 3 8 0 18.42 14.20 5.08 o 4 8 0 24.41 25.83 7.11 o 1 9 0 387.17 453.47 42.30 o 2 9 0 56.98 55.41 6.65 o 3 9 0 34.08 25.18 8.26 o 0 10 0 25.41 28.00 10.10 o 1 10 0 1.62 5.28 5.17 o 2 10 0 0.06 16.74 6.81 o -5 0 1 359.30 340.66 17.79 o -3 0 1 349.32 322.94 12.99 o -1 0 1 318.31 341.32 10.35 o 1 0 1 2414.69 2487.71 62.55 o 3 0 1 55.14 65.61 7.43 o 5 0 1 285.92 305.80 22.53 o -6 1 1 15.33 22.05 5.97 o -5 1 1 5.87 7.41 4.28 o -4 1 1 1857.12 1793.70 36.03 o -3 1 1 607.70 622.48 14.76 o -2 1 1 164.58 230.25 6.63 o -1 1 1 230.58 189.56 4.26 o 0 1 1 637.32 677.02 21.82 o 1 1 1 2166.11 2204.64 36.94 o 2 1 1 0.48 -0.55 2.51 o 3 1 1 1046.93 1039.61 21.26 o 4 1 1 0.70 2.53 3.38 o 5 1 1 50.20 32.28 5.78 o 6 1 1 47.24 46.19 7.08 o -5 2 1 44.42 43.84 5.40 o -4 2 1 404.85 421.77 12.59 o -3 2 1 125.84 116.76 6.35 o -2 2 1 0.19 0.71 1.74 o -1 2 1 342.23 471.17 9.60 o 0 2 1 3951.93 4919.67 92.56 o 1 2 1 714.22 649.53 14.13 o 2 2 1 1466.29 1360.03 24.71 o 3 2 1 178.45 171.70 6.24 o 4 2 1 444.54 423.95 12.55 o 5 2 1 1.52 5.64 4.21 o -5 3 1 61.51 59.71 5.44 o -4 3 1 3.23 13.14 4.41 o -3 3 1 214.75 204.12 8.08 o -2 3 1 1635.20 1691.70 27.44 o -1 3 1 713.34 736.03 12.70 o 0 3 1 56.34 89.64 2.52 o 1 3 1 315.89 265.24 9.32 o 2 3 1 169.02 167.15 4.84 o 3 3 1 495.04 459.37 10.09 o 4 3 1 59.13 65.19 4.80 o 5 3 1 102.47 91.61 6.47 o -5 4 1 157.26 144.63 7.95 o -4 4 1 8.31 5.23 3.61 o -3 4 1 473.97 478.58 10.97 o -2 4 1 56.51 51.40 2.93 o -1 4 1 220.13 195.44 4.79 o 0 4 1 407.22 506.87 11.24 o 1 4 1 1241.89 1400.75 58.51 o 2 4 1 50.96 49.53 3.12 o 3 4 1 0.75 3.80 1.99 o 4 4 1 21.34 27.01 4.01 o 5 4 1 90.74 100.00 6.74 o -5 5 1 205.11 198.35 9.36 o -4 5 1 0.93 1.15 3.20 o -3 5 1 50.99 56.05 3.81 o -2 5 1 1361.89 1313.01 24.96 o -1 5 1 48.27 49.18 2.79 o 0 5 1 90.10 112.37 4.95 o 1 5 1 286.72 309.93 7.95 o 2 5 1 15.38 17.63 2.81 o 3 5 1 482.51 492.99 11.32 o 4 5 1 70.23 65.19 6.22 o 5 5 1 45.69 44.48 7.21 o -5 6 1 5.31 20.28 8.40 o -4 6 1 330.45 328.50 12.78 o -3 6 1 4.25 0.11 2.69 o -2 6 1 3.91 5.87 2.48 o -1 6 1 23.57 32.13 3.33 o 0 6 1 676.92 865.32 18.30 o 1 6 1 74.51 95.30 4.29 o 2 6 1 1007.19 960.35 20.40 o 3 6 1 385.69 390.26 10.04 o 4 6 1 25.36 33.17 5.57 o 5 6 1 41.54 52.55 7.16 o -4 7 1 323.36 316.56 12.71 o -3 7 1 6.87 4.34 4.14 o -2 7 1 321.52 296.67 10.53 o -1 7 1 37.10 45.55 5.65 o 0 7 1 69.01 68.86 5.01 o 1 7 1 728.74 856.42 24.25 o 2 7 1 63.38 57.11 4.04 o 3 7 1 141.08 150.10 12.06 o 4 7 1 24.32 14.76 6.18 o -4 8 1 37.86 38.33 5.79 o -3 8 1 250.43 244.83 10.82 o -2 8 1 9.17 15.12 3.97 o -1 8 1 546.82 567.87 21.59 o 0 8 1 213.59 262.22 10.45 o 1 8 1 10.10 7.25 3.98 o 2 8 1 10.11 10.56 4.27 o 3 8 1 68.27 71.77 5.68 o 4 8 1 75.96 75.18 9.32 o -3 9 1 191.69 186.32 12.83 o -2 9 1 3.68 8.59 4.53 o -1 9 1 4.13 23.74 5.86 o 0 9 1 88.93 118.86 7.09 o 1 9 1 358.62 361.96 17.36 o 2 9 1 115.31 119.22 8.94 o 3 9 1 145.12 146.71 10.08 o -2 10 1 22.37 55.46 14.36 o -1 10 1 1.96 4.49 7.24 o 0 10 1 30.34 30.52 5.73 o 1 10 1 91.58 94.11 8.19 o 2 10 1 418.04 434.87 17.34 o 0 11 1 16.87 28.23 13.25 o -6 0 2 0.53 -1.49 11.17 o -4 0 2 1778.68 1712.62 49.33 o -2 0 2 613.57 616.34 19.02 o 0 0 2 268.64 259.23 22.87 o 2 0 2 295.69 311.85 11.04 o 4 0 2 703.67 743.91 28.45 o -6 1 2 96.25 109.16 8.56 o -5 1 2 90.38 83.32 6.84 o -3 1 2 463.91 436.96 11.91 o -2 1 2 1410.64 1336.86 25.12 o -1 1 2 2604.89 2361.31 46.52 o 0 1 2 566.48 621.10 11.13 o 1 1 2 125.40 101.65 2.74 o 2 1 2 450.97 502.94 8.51 o 3 1 2 738.63 710.80 15.89 o 4 1 2 133.12 138.24 6.15 o 5 1 2 302.58 309.98 10.91 o -5 2 2 4.90 9.54 7.73 o -4 2 2 5.81 14.77 6.17 o -3 2 2 126.95 122.76 5.63 o -2 2 2 695.56 712.94 15.02 o -1 2 2 1879.83 1715.69 30.33 o 0 2 2 3384.02 3482.44 66.67 o 1 2 2 1400.97 1417.60 29.15 o 2 2 2 118.63 117.48 3.65 o 3 2 2 221.76 205.41 5.71 o 4 2 2 694.86 715.58 17.47 o 5 2 2 55.98 47.92 5.23 o -5 3 2 84.54 89.69 6.98 o -4 3 2 216.57 224.77 8.18 o -3 3 2 1194.61 1251.27 25.49 o -2 3 2 60.60 66.49 3.25 o -1 3 2 22.95 26.55 2.44 o 0 3 2 377.31 367.42 8.98 o 1 3 2 70.77 64.43 2.48 o 2 3 2 615.77 605.79 11.53 o 3 3 2 412.18 433.62 8.64 o 4 3 2 221.45 196.92 8.00 o 5 3 2 47.23 63.22 6.58 o -5 4 2 46.46 57.93 6.41 o -4 4 2 175.07 179.37 9.07 o -3 4 2 46.53 30.78 5.01 o -2 4 2 443.91 408.07 9.13 o -1 4 2 0.66 1.06 1.47 o 0 4 2 320.93 364.30 6.90 o 1 4 2 15.66 13.38 1.71 o 2 4 2 158.36 173.37 5.52 o 3 4 2 55.39 55.56 3.08 o 4 4 2 330.29 327.35 10.71 o 5 4 2 47.00 43.58 6.14 o -5 5 2 45.78 58.64 6.27 o -4 5 2 93.64 84.54 5.82 o -3 5 2 663.33 632.08 13.64 o -2 5 2 129.36 118.19 5.17 o -1 5 2 5.39 3.69 2.10 o 0 5 2 229.97 338.16 9.44 o 1 5 2 23.21 20.68 2.16 o 2 5 2 1156.60 1204.83 19.24 o 3 5 2 458.90 452.76 9.73 o 4 5 2 123.84 110.28 6.96 o 5 5 2 49.72 54.96 6.38 o -5 6 2 10.75 6.67 6.65 o -4 6 2 30.27 34.38 5.17 o -3 6 2 81.81 80.32 5.10 o -2 6 2 168.41 163.22 5.23 o -1 6 2 249.29 287.51 8.76 o 0 6 2 294.97 371.99 12.96 o 1 6 2 850.93 908.02 20.62 o 2 6 2 86.30 93.08 4.15 o 3 6 2 426.12 455.02 11.13 o 4 6 2 54.31 50.35 7.59 o 5 6 2 35.73 28.32 7.83 o -4 7 2 9.42 20.06 7.89 o -3 7 2 32.75 29.78 5.45 o -2 7 2 325.64 319.55 9.56 o -1 7 2 1446.87 1456.15 58.02 o 0 7 2 365.68 446.79 16.86 o 1 7 2 268.75 303.50 8.90 o 2 7 2 196.08 200.53 6.59 o 3 7 2 267.38 280.71 9.93 o 4 7 2 0.05 1.13 6.93 o -4 8 2 209.46 217.77 13.18 o -3 8 2 59.75 59.25 8.53 o -2 8 2 547.34 504.28 28.49 o -1 8 2 9.32 16.72 3.84 o 0 8 2 6.91 7.02 5.65 o 1 8 2 36.33 40.16 5.90 o 2 8 2 365.12 334.93 11.33 o 3 8 2 17.49 16.65 4.40 o 4 8 2 162.80 173.07 11.95 o -3 9 2 6.94 18.40 6.08 o -2 9 2 191.34 188.06 9.45 o -1 9 2 148.79 169.68 18.80 o 0 9 2 120.28 140.56 19.38 o 1 9 2 131.11 139.13 10.15 o 2 9 2 0.02 -2.54 3.89 o 3 9 2 0.03 3.11 5.79 o -2 10 2 0.03 -1.52 8.51 o -1 10 2 167.03 196.20 21.27 o 0 10 2 42.14 62.40 11.83 o 1 10 2 12.20 14.05 5.99 o 2 10 2 2.32 -5.54 5.78 o -5 0 3 678.31 720.45 28.20 o -3 0 3 1058.03 1045.99 31.40 o -1 0 3 2672.12 2714.58 70.56 o 1 0 3 6442.28 6000.76 183.22 o 3 0 3 42.86 50.08 4.56 o 5 0 3 171.84 166.63 10.84 o -6 1 3 39.42 44.49 7.31 o -5 1 3 31.93 34.08 5.34 o -4 1 3 187.77 183.90 9.67 o -3 1 3 814.98 778.74 17.79 o -2 1 3 201.30 202.54 6.68 o -1 1 3 7230.20 6847.59 120.19 o 0 1 3 3535.86 3597.35 67.64 o 1 1 3 170.99 145.56 3.57 o 2 1 3 670.18 756.22 17.66 o 3 1 3 706.18 733.21 16.36 o 4 1 3 858.45 848.33 21.68 o 5 1 3 10.42 13.13 4.02 o -5 2 3 9.42 8.81 4.64 o -4 2 3 130.41 139.34 9.33 o -3 2 3 184.57 209.71 11.68 o -2 2 3 595.50 551.75 12.68 o -1 2 3 42.27 37.95 2.84 o 0 2 3 5761.00 6013.19 118.42 o 1 2 3 484.95 467.05 9.71 o 2 2 3 492.55 485.40 10.65 o 3 2 3 2.93 4.16 2.14 o 4 2 3 263.83 271.28 9.06 o 5 2 3 140.89 141.93 8.82 o -5 3 3 161.62 149.07 11.19 o -4 3 3 0.18 4.49 4.24 o -3 3 3 230.09 200.88 7.80 o -2 3 3 0.49 0.48 1.71 o -1 3 3 13.40 22.44 2.20 o 0 3 3 1497.11 1721.06 34.66 o 1 3 3 2135.70 2072.37 32.55 o 2 3 3 1990.47 2010.42 32.04 o 3 3 3 2.62 2.08 1.88 o 4 3 3 99.41 91.39 5.04 o 5 3 3 106.99 112.53 7.39 o -5 4 3 116.41 129.03 9.98 o -4 4 3 111.74 110.93 6.87 o -3 4 3 0.68 6.66 3.43 o -2 4 3 75.18 79.59 3.88 o -1 4 3 121.62 118.65 3.97 o 0 4 3 18.75 20.48 2.83 o 1 4 3 94.99 108.67 3.98 o 2 4 3 1.00 4.68 2.41 o 3 4 3 1205.49 1176.62 19.18 o 4 4 3 3.33 3.83 3.26 o 5 4 3 264.29 244.99 10.16 o -5 5 3 9.77 5.47 4.85 o -4 5 3 26.64 23.86 4.99 o -3 5 3 185.70 185.85 7.47 o -2 5 3 53.75 53.07 3.51 o -1 5 3 571.97 552.08 12.39 o 0 5 3 21.18 24.28 2.24 o 1 5 3 0.59 0.71 1.67 o 2 5 3 458.66 424.23 9.37 o 3 5 3 79.01 81.69 4.09 o 4 5 3 116.25 123.82 8.18 o 5 5 3 119.11 129.97 10.38 o -5 6 3 88.03 79.65 9.16 o -4 6 3 46.67 68.45 7.18 o -3 6 3 189.86 176.50 6.69 o -2 6 3 1162.44 1066.78 26.90 o -1 6 3 46.00 45.41 3.71 o 0 6 3 246.37 284.97 10.46 o 1 6 3 0.12 3.69 2.67 o 2 6 3 35.14 29.55 4.43 o 3 6 3 29.86 27.98 3.57 o 4 6 3 4.98 -4.15 4.30 o -4 7 3 33.05 35.93 6.42 o -3 7 3 212.57 210.08 7.64 o -2 7 3 29.40 35.55 4.49 o -1 7 3 1229.05 1250.66 36.58 o 0 7 3 56.15 69.01 6.04 o 1 7 3 0.99 -0.89 3.27 o 2 7 3 1.68 7.74 3.67 o 3 7 3 1.81 -0.41 3.31 o 4 7 3 207.92 216.63 13.16 o -4 8 3 0.54 -1.49 5.64 o -3 8 3 0.60 -3.70 3.70 o -2 8 3 135.07 145.60 12.25 o -1 8 3 11.65 13.79 3.91 o 0 8 3 1.04 6.34 5.54 o 1 8 3 570.93 606.82 63.57 o 2 8 3 38.38 34.86 4.31 o 3 8 3 37.50 55.83 7.39 o -3 9 3 105.14 116.72 10.20 o -2 9 3 0.01 11.11 6.11 o -1 9 3 277.80 294.14 17.80 o 0 9 3 145.09 139.03 10.39 o 1 9 3 71.39 86.58 8.63 o 2 9 3 154.60 174.95 10.32 o 3 9 3 76.53 86.49 16.64 o -2 10 3 193.46 206.87 26.15 o -1 10 3 125.39 118.99 16.47 o 0 10 3 445.41 510.89 22.43 o 1 10 3 3.07 7.29 5.62 o 2 10 3 20.00 17.47 6.07 o -6 0 4 115.76 116.59 12.87 o -4 0 4 32.25 42.09 7.27 o -2 0 4 475.54 576.96 18.74 o 0 0 4 9661.18 9540.23 218.39 o 2 0 4 804.89 763.05 22.24 o 4 0 4 434.65 445.80 17.71 o -6 1 4 43.93 43.58 7.38 o -5 1 4 0.13 3.90 4.58 o -4 1 4 381.61 374.38 12.43 o -3 1 4 81.66 69.51 4.86 o -2 1 4 225.03 249.28 7.88 o -1 1 4 10.61 16.58 3.33 o 0 1 4 1.93 -0.93 0.93 o 1 1 4 1611.95 1663.85 29.00 o 2 1 4 0.07 1.21 1.51 o 3 1 4 270.27 254.41 9.93 o 4 1 4 175.25 173.30 6.95 o 5 1 4 6.13 11.95 4.12 o -5 2 4 508.09 515.98 16.43 o -4 2 4 292.41 282.40 10.66 o -3 2 4 645.42 639.71 15.72 o -2 2 4 1161.14 1152.86 22.72 o -1 2 4 151.73 191.06 5.61 o 0 2 4 1126.71 1096.92 25.09 o 1 2 4 251.65 255.05 6.43 o 2 2 4 125.75 127.23 3.91 o 3 2 4 66.98 68.69 3.82 o 4 2 4 90.67 74.66 4.71 o 5 2 4 259.18 256.45 9.74 o -5 3 4 23.38 24.81 6.05 o -4 3 4 397.67 379.15 12.65 o -3 3 4 0.85 7.32 4.18 o -2 3 4 248.14 224.90 7.38 o -1 3 4 599.18 545.74 11.01 o 0 3 4 319.39 383.20 8.41 o 1 3 4 274.24 250.22 6.41 o 2 3 4 1.07 -0.48 1.29 o 3 3 4 151.33 143.18 4.88 o 4 3 4 320.20 318.35 10.03 o 5 3 4 5.55 6.82 4.54 o -5 4 4 40.72 44.99 5.95 o -4 4 4 368.16 376.32 12.71 o -3 4 4 302.44 276.11 9.75 o -2 4 4 457.71 427.23 9.80 o -1 4 4 18.01 19.37 2.15 o 0 4 4 1170.90 1270.34 32.36 o 1 4 4 4.09 3.22 1.43 o 2 4 4 2618.02 2541.13 48.59 o 3 4 4 70.85 62.07 3.41 o 4 4 4 38.77 39.63 5.64 o 5 4 4 7.40 13.03 5.14 o -5 5 4 64.86 68.42 7.01 o -4 5 4 24.76 36.40 5.28 o -3 5 4 28.99 27.91 3.98 o -2 5 4 237.04 236.30 7.10 o -1 5 4 1637.79 1547.52 25.62 o 0 5 4 449.39 467.60 16.45 o 1 5 4 926.41 960.73 22.81 o 2 5 4 139.86 129.09 5.19 o 3 5 4 1.55 1.57 2.54 o 4 5 4 138.67 153.36 10.22 o 5 5 4 9.70 2.09 12.34 o -5 6 4 356.16 396.76 16.89 o -4 6 4 7.02 8.41 4.06 o -3 6 4 212.63 210.91 7.41 o -2 6 4 318.36 281.21 9.43 o -1 6 4 330.21 335.97 8.04 o 0 6 4 69.60 73.62 4.66 o 1 6 4 145.10 121.82 4.84 o 2 6 4 11.47 14.24 3.60 o 3 6 4 5.15 4.88 3.56 o 4 6 4 7.11 0.06 9.65 o -4 7 4 133.24 125.73 9.08 o -3 7 4 57.64 56.48 4.91 o -2 7 4 64.97 63.38 4.17 o -1 7 4 180.11 204.58 10.36 o 0 7 4 1.15 11.86 6.60 o 1 7 4 140.62 148.08 7.23 o 2 7 4 12.34 0.60 5.14 o 3 7 4 98.55 103.76 7.85 o 4 7 4 5.91 -1.20 7.95 o -4 8 4 4.76 0.11 6.00 o -3 8 4 83.67 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