#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180844 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/75/2017559.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_2017559_Fobs loop_ _publ_author_name 'Balamurugan, P.' 'Jagan, R.' 'Sivakumar, K.' _publ_section_title ; Dihydrogen phosphate mediated supramolecular frameworks in 2- and 4-chloroanilinium dihydrogen phosphate salts ; _journal_coeditor_code GD3320 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o109 _journal_page_last o113 _journal_volume 66 _journal_year 2010 _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 108.540 _cell_angle_gamma 90.000 _cell_length_a 11.3143 _cell_length_b 4.7466 _cell_length_c 17.5024 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file gd33202CADHPsup2.hkl _cod_data_source_block 2CADHP #BEGIN Tags that were not found in dictionaries: _shelx_title ' phos1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.03 _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 11429.07 11555.91 132.16 o 4 0 0 1619.64 1625.77 18.72 o 6 0 0 1131.75 1121.94 11.73 o 8 0 0 239.72 252.41 4.13 o 10 0 0 610.05 603.50 7.98 o 12 0 0 49.62 51.71 5.40 o 1 1 0 260.85 301.84 3.03 o 2 1 0 6446.87 6819.47 66.42 o 3 1 0 5.08 3.52 0.23 o 4 1 0 243.86 247.38 2.03 o 5 1 0 2.92 0.40 0.18 o 6 1 0 93.38 90.31 1.06 o 7 1 0 151.10 134.90 1.48 o 8 1 0 1230.26 1166.28 9.25 o 9 1 0 34.63 31.34 0.82 o 10 1 0 64.18 55.59 1.01 o 11 1 0 63.61 68.81 1.28 o 12 1 0 184.89 188.19 2.87 o 13 1 0 28.86 28.24 1.08 o 0 2 0 53.53 75.17 1.92 o 1 2 0 4775.98 4810.65 91.77 o 2 2 0 0.32 0.99 0.14 o 3 2 0 3722.20 3849.90 34.74 o 4 2 0 39.34 28.82 0.97 o 5 2 0 55.31 69.80 0.92 o 6 2 0 164.87 161.41 1.61 o 7 2 0 1183.57 1122.18 8.69 o 8 2 0 246.46 231.25 2.24 o 9 2 0 779.55 736.82 6.04 o 10 2 0 2.02 0.81 0.47 o 11 2 0 1.35 0.98 0.54 o 12 2 0 49.48 58.27 1.49 o 13 2 0 8.44 4.83 0.92 o 1 3 0 136.78 121.11 1.79 o 2 3 0 192.76 190.59 2.65 o 3 3 0 362.50 385.14 5.43 o 4 3 0 240.43 262.00 2.77 o 5 3 0 469.01 448.42 6.03 o 6 3 0 463.39 507.25 5.11 o 7 3 0 681.95 634.40 6.34 o 8 3 0 432.42 468.23 5.36 o 9 3 0 38.71 41.35 1.57 o 10 3 0 30.01 31.30 1.19 o 11 3 0 18.01 19.54 1.22 o 12 3 0 12.11 11.39 3.13 o 0 4 0 1148.41 1134.69 27.40 o 1 4 0 17.45 18.04 0.69 o 2 4 0 185.72 174.76 2.89 o 3 4 0 73.65 75.79 1.27 o 4 4 0 76.43 71.16 1.30 o 5 4 0 37.01 38.39 1.01 o 6 4 0 231.71 227.13 3.11 o 7 4 0 26.22 25.40 1.96 o 8 4 0 105.87 99.05 1.95 o 9 4 0 132.72 124.98 2.33 o 10 4 0 182.59 188.47 3.11 o 1 5 0 634.31 628.38 16.94 o 2 5 0 140.06 134.20 2.78 o 3 5 0 180.58 169.56 3.04 o 4 5 0 152.20 150.41 2.90 o 5 5 0 67.58 69.08 1.90 o 6 5 0 12.61 11.23 0.70 o 7 5 0 5.45 5.70 0.67 o 8 5 0 193.51 190.28 3.02 o 1 6 0 0.03 0.13 1.39 o 2 6 0 19.28 16.40 2.41 o 3 6 0 1.45 1.78 1.58 o -13 0 1 120.43 122.14 3.60 o -11 0 1 9.23 8.07 1.19 o -9 0 1 3617.02 3577.71 41.24 o -7 0 1 60.83 71.66 1.32 o -5 0 1 3113.54 3343.02 33.69 o -3 0 1 14686.61 13820.75 157.71 o 1 0 1 198.79 155.31 3.20 o 3 0 1 2096.33 2102.56 24.05 o 5 0 1 0.51 2.20 0.32 o 7 0 1 163.98 155.97 2.21 o 9 0 1 366.18 350.80 5.00 o 11 0 1 1983.69 2036.35 28.67 o 13 0 1 394.84 387.38 11.36 o -13 1 1 15.01 18.85 0.79 o -12 1 1 146.85 153.31 2.02 o -11 1 1 681.83 667.52 5.92 o -10 1 1 87.66 92.91 1.29 o -9 1 1 615.75 607.94 4.97 o -8 1 1 192.77 196.42 1.93 o -7 1 1 308.81 296.84 2.58 o -6 1 1 79.26 87.75 0.99 o -5 1 1 555.68 547.03 4.24 o -4 1 1 527.72 516.40 4.11 o -3 1 1 575.80 644.18 5.36 o -2 1 1 8728.76 9158.00 88.83 o -1 1 1 2231.13 2294.91 18.86 o 0 1 1 4494.39 4861.27 32.95 o 1 1 1 372.53 393.36 4.78 o 2 1 1 10.69 3.24 0.26 o 3 1 1 1203.96 1229.51 9.23 o 4 1 1 458.56 498.82 4.10 o 5 1 1 796.64 810.27 6.38 o 6 1 1 84.70 61.92 0.86 o 7 1 1 19.51 23.90 0.60 o 8 1 1 4.32 2.24 0.36 o 9 1 1 67.20 69.45 1.14 o 10 1 1 57.44 56.45 1.09 o 11 1 1 74.80 75.09 1.24 o 12 1 1 292.34 313.61 3.28 o 13 1 1 95.14 104.95 1.75 o -13 2 1 0.54 0.23 0.65 o -12 2 1 85.69 84.40 1.77 o -11 2 1 92.47 91.94 1.56 o -10 2 1 601.18 607.92 5.72 o -9 2 1 0.87 0.54 0.46 o -8 2 1 0.14 0.67 0.35 o -7 2 1 56.03 53.98 1.04 o -6 2 1 88.55 96.20 1.40 o -5 2 1 651.59 699.36 5.80 o -4 2 1 6207.77 6408.53 52.52 o -3 2 1 2334.37 2500.01 26.92 o -2 2 1 174.43 245.77 3.75 o -1 2 1 387.59 376.38 3.74 o 0 2 1 2794.63 2856.98 30.68 o 1 2 1 602.07 683.94 6.68 o 2 2 1 2.97 6.30 0.50 o 3 2 1 729.43 863.25 8.69 o 4 2 1 1412.88 1338.77 11.82 o 5 2 1 105.08 126.16 1.73 o 6 2 1 2169.31 2128.39 17.36 o 7 2 1 44.00 42.78 1.03 o 8 2 1 161.14 152.09 1.83 o 9 2 1 103.31 108.23 1.55 o 10 2 1 506.13 498.17 4.79 o 11 2 1 7.09 10.93 0.93 o 12 2 1 40.98 35.13 1.39 o -12 3 1 186.65 185.86 3.19 o -11 3 1 147.65 149.53 2.70 o -10 3 1 33.55 34.06 1.21 o -9 3 1 262.04 253.34 3.15 o -8 3 1 165.70 163.81 2.22 o -7 3 1 157.45 156.59 2.08 o -6 3 1 60.94 63.07 1.13 o -5 3 1 317.46 325.41 3.42 o -4 3 1 141.30 146.38 1.54 o -3 3 1 1.28 2.49 0.28 o -2 3 1 2095.88 2246.39 28.51 o -1 3 1 563.86 506.34 5.05 o 0 3 1 2.58 1.92 0.25 o 1 3 1 358.10 368.66 3.46 o 2 3 1 6.09 4.92 0.41 o 3 3 1 260.16 283.73 5.70 o 4 3 1 170.58 153.80 1.82 o 5 3 1 833.28 808.23 7.71 o 6 3 1 241.34 234.54 3.72 o 7 3 1 127.23 116.05 1.85 o 8 3 1 3.78 4.20 0.59 o 9 3 1 0.22 0.94 0.59 o 10 3 1 47.85 43.37 1.57 o 11 3 1 82.92 84.57 2.67 o -10 4 1 4.16 9.27 0.88 o -9 4 1 42.02 36.51 1.31 o -8 4 1 12.13 7.57 0.69 o -7 4 1 17.90 14.72 0.77 o -6 4 1 76.33 83.69 1.89 o -5 4 1 7.61 6.90 0.71 o -4 4 1 124.56 116.63 1.77 o -3 4 1 688.45 680.15 7.47 o -2 4 1 915.66 911.18 11.72 o -1 4 1 227.22 221.24 3.29 o 0 4 1 567.02 569.22 7.66 o 1 4 1 21.76 19.89 0.77 o 2 4 1 369.23 378.42 4.36 o 3 4 1 638.50 605.42 6.72 o 4 4 1 28.72 32.01 1.24 o 5 4 1 8.94 7.88 0.60 o 6 4 1 19.47 19.09 0.83 o 7 4 1 319.16 329.09 4.27 o 8 4 1 74.03 70.12 1.63 o 9 4 1 16.24 17.17 1.35 o 10 4 1 43.14 47.15 2.76 o -8 5 1 94.81 95.65 1.98 o -7 5 1 132.71 132.78 2.27 o -6 5 1 89.75 82.65 2.41 o -5 5 1 14.22 14.18 1.21 o -4 5 1 306.80 314.67 4.94 o -3 5 1 13.59 13.32 0.85 o -2 5 1 53.96 57.71 1.46 o -1 5 1 269.08 264.94 7.31 o 0 5 1 0.49 -0.15 1.49 o 1 5 1 76.18 72.99 3.94 o 2 5 1 126.51 119.45 2.79 o 3 5 1 14.09 17.61 0.98 o 4 5 1 32.37 30.84 1.70 o 5 5 1 61.77 58.78 1.79 o 6 5 1 121.25 137.72 2.28 o 7 5 1 26.12 24.08 1.05 o -3 6 1 109.69 110.50 5.67 o -2 6 1 0.23 -0.19 1.45 o -1 6 1 147.73 141.79 6.22 o 0 6 1 12.89 9.37 2.02 o 1 6 1 6.50 7.06 1.81 o 2 6 1 28.35 31.60 3.09 o -14 0 2 16.43 18.85 1.91 o -12 0 2 216.06 217.00 4.58 o -10 0 2 23.13 16.19 1.03 o -8 0 2 785.46 808.49 10.38 o -6 0 2 250.49 203.92 3.02 o -4 0 2 599.42 527.84 7.93 o -2 0 2 51.97 73.46 2.55 o 2 0 2 156.39 190.17 2.13 o 4 0 2 30.89 63.48 5.27 o 6 0 2 745.30 839.98 8.99 o 8 0 2 15.52 16.75 0.92 o 10 0 2 627.55 601.61 9.52 o 12 0 2 24.75 20.10 1.37 o -14 1 2 0.61 0.12 0.80 o -13 1 2 3.08 4.32 0.54 o -12 1 2 151.95 152.69 2.00 o -11 1 2 619.97 616.66 5.53 o -10 1 2 13.31 11.55 0.58 o -9 1 2 361.17 370.26 3.25 o -8 1 2 113.53 95.92 1.30 o -7 1 2 201.24 218.59 2.13 o -6 1 2 220.73 220.74 1.95 o -5 1 2 3982.50 4127.80 34.72 o -4 1 2 111.95 88.67 0.93 o -3 1 2 1302.10 1463.28 10.62 o -2 1 2 0.09 1.23 0.11 o -1 1 2 311.28 308.63 3.50 o 0 1 2 505.16 487.75 3.54 o 1 1 2 1787.18 1758.06 12.65 o 2 1 2 968.99 902.87 7.14 o 3 1 2 3411.56 3468.69 28.12 o 4 1 2 693.59 835.49 6.18 o 5 1 2 910.86 945.42 7.02 o 6 1 2 508.99 522.38 4.26 o 7 1 2 113.23 116.71 1.37 o 8 1 2 677.35 648.00 5.35 o 9 1 2 985.64 985.20 7.91 o 10 1 2 141.25 132.30 1.72 o 11 1 2 733.75 715.13 6.53 o 12 1 2 77.90 80.98 1.50 o 13 1 2 2.55 2.28 0.55 o -13 2 2 309.31 326.77 4.11 o -12 2 2 130.84 132.78 2.23 o -11 2 2 5.08 8.07 0.72 o -10 2 2 5.66 4.93 1.10 o -9 2 2 334.91 325.60 3.29 o -8 2 2 2.92 1.76 0.38 o -7 2 2 327.02 338.69 3.22 o -6 2 2 328.73 319.34 3.25 o -5 2 2 16.24 11.34 0.42 o -4 2 2 387.05 346.20 3.10 o -3 2 2 1451.68 1424.20 16.84 o -2 2 2 106.85 111.22 1.04 o -1 2 2 529.60 583.36 7.05 o 0 2 2 1506.46 1707.08 20.59 o 1 2 2 612.13 617.69 6.32 o 2 2 2 165.57 200.33 1.97 o 3 2 2 2129.27 2163.26 18.85 o 4 2 2 133.49 148.73 1.51 o 5 2 2 43.33 50.40 0.84 o 6 2 2 425.27 414.04 3.78 o 7 2 2 400.22 390.22 3.66 o 8 2 2 379.27 349.10 3.42 o 9 2 2 137.44 133.81 1.78 o 10 2 2 1.52 2.58 0.51 o 11 2 2 486.12 497.66 6.04 o 12 2 2 3.84 3.31 1.08 o -12 3 2 120.19 118.05 3.04 o -11 3 2 97.11 102.03 2.16 o -10 3 2 0.00 -0.30 0.68 o -9 3 2 2.85 4.44 0.74 o -8 3 2 39.21 41.55 1.07 o -7 3 2 15.27 13.31 1.26 o -6 3 2 22.73 24.88 0.78 o -5 3 2 188.77 174.04 2.07 o -4 3 2 613.80 567.11 7.02 o -3 3 2 373.75 412.29 6.13 o -2 3 2 770.82 773.38 6.14 o -1 3 2 26.75 21.74 1.02 o 0 3 2 368.95 389.05 5.39 o 1 3 2 950.24 973.55 10.58 o 2 3 2 1502.49 1472.20 15.05 o 3 3 2 494.22 480.90 5.38 o 4 3 2 555.42 532.80 5.22 o 5 3 2 112.88 108.82 1.63 o 6 3 2 15.12 10.22 0.59 o 7 3 2 107.53 115.37 1.86 o 8 3 2 84.61 75.58 2.70 o 9 3 2 132.22 119.61 2.10 o 10 3 2 3.38 3.98 0.61 o 11 3 2 0.02 0.52 0.82 o -10 4 2 68.90 72.45 2.06 o -9 4 2 156.79 149.90 2.59 o -8 4 2 0.23 0.03 0.52 o -7 4 2 60.73 61.35 1.43 o -6 4 2 242.66 233.83 3.17 o -5 4 2 36.70 34.80 0.96 o -4 4 2 102.35 109.76 1.82 o -3 4 2 535.58 529.05 5.93 o -2 4 2 134.50 126.65 2.07 o -1 4 2 1469.71 1478.73 16.30 o 0 4 2 265.43 250.76 2.79 o 1 4 2 1.12 1.11 0.28 o 2 4 2 276.31 269.21 3.28 o 3 4 2 92.37 98.86 1.59 o 4 4 2 227.31 237.59 3.09 o 5 4 2 184.58 166.70 2.43 o 6 4 2 11.65 13.54 0.72 o 7 4 2 34.80 34.83 1.14 o 8 4 2 2.33 2.11 0.83 o 9 4 2 113.36 108.40 2.17 o 10 4 2 227.37 238.26 4.20 o -8 5 2 38.36 35.16 1.27 o -7 5 2 219.63 220.38 3.20 o -6 5 2 74.67 74.42 2.04 o -5 5 2 226.99 241.91 4.14 o -4 5 2 1.78 1.74 0.60 o -3 5 2 34.47 31.31 1.30 o -2 5 2 154.78 153.31 2.75 o -1 5 2 0.02 -0.88 0.88 o 0 5 2 329.17 331.42 10.13 o 1 5 2 11.99 11.15 1.78 o 2 5 2 6.14 6.27 0.75 o 3 5 2 40.82 45.55 1.74 o 4 5 2 19.79 15.83 0.95 o 5 5 2 190.03 202.75 2.90 o 6 5 2 49.55 52.33 1.36 o 7 5 2 127.44 130.82 2.33 o -3 6 2 93.18 108.61 5.49 o -2 6 2 50.17 49.12 3.63 o 0 6 2 26.55 27.54 2.78 o 1 6 2 33.38 33.47 3.09 o 2 6 2 50.84 56.00 3.99 o -13 0 3 323.53 335.17 6.35 o -11 0 3 182.71 185.59 3.96 o -9 0 3 724.34 687.48 9.91 o -7 0 3 1424.90 1459.46 15.16 o -5 0 3 695.19 681.50 8.54 o -3 0 3 2764.25 2912.71 39.75 o -1 0 3 792.62 727.08 8.95 o 1 0 3 259.77 250.80 3.09 o 3 0 3 117.09 70.11 1.08 o 5 0 3 1084.38 1148.63 12.00 o 7 0 3 487.88 457.48 5.38 o 9 0 3 193.43 173.88 3.06 o 11 0 3 33.51 34.72 2.31 o 13 0 3 60.44 68.97 2.31 o -14 1 3 244.50 252.43 2.97 o -13 1 3 10.25 8.69 0.61 o -12 1 3 32.90 35.66 0.98 o -11 1 3 46.60 43.89 1.19 o -10 1 3 0.65 -0.35 0.35 o -9 1 3 21.90 23.73 0.69 o -8 1 3 622.06 591.34 5.08 o -7 1 3 74.29 57.67 0.88 o -6 1 3 130.59 156.40 1.57 o -5 1 3 242.95 274.82 2.28 o -4 1 3 248.40 252.82 2.04 o -3 1 3 1952.17 2106.81 15.21 o -2 1 3 1131.44 996.73 7.70 o -1 1 3 6896.44 6741.73 50.67 o 0 1 3 9251.77 9427.99 76.30 o 1 1 3 9780.81 9747.76 68.63 o 2 1 3 5718.45 5760.49 46.45 o 3 1 3 567.39 573.75 5.45 o 4 1 3 364.90 398.55 3.36 o 5 1 3 10.87 8.46 0.33 o 6 1 3 487.70 494.97 3.92 o 7 1 3 7.25 4.35 0.34 o 8 1 3 974.00 915.98 7.32 o 9 1 3 742.18 721.92 6.00 o 10 1 3 3.67 4.76 0.62 o 11 1 3 54.07 49.99 1.44 o 12 1 3 40.79 41.23 1.27 o 13 1 3 0.00 0.09 0.50 o -13 2 3 1.61 1.85 0.69 o -12 2 3 106.74 109.62 2.00 o -11 2 3 14.24 11.53 0.67 o -10 2 3 77.60 74.59 1.35 o -9 2 3 0.06 -0.53 0.53 o -8 2 3 335.53 329.18 3.23 o -7 2 3 418.40 446.07 4.13 o -6 2 3 4034.76 3985.13 32.22 o -5 2 3 2049.88 2206.98 18.01 o -4 2 3 51.64 52.26 0.90 o -3 2 3 22.34 18.77 0.40 o -2 2 3 16.31 24.09 0.47 o -1 2 3 1401.21 1544.72 19.64 o 0 2 3 47.86 14.77 0.55 o 1 2 3 620.49 719.15 5.96 o 2 2 3 2721.18 3023.61 26.34 o 3 2 3 0.30 0.95 0.19 o 4 2 3 582.30 627.11 5.35 o 5 2 3 524.77 514.01 4.52 o 6 2 3 171.16 151.53 1.85 o 7 2 3 44.69 50.64 0.98 o 8 2 3 95.18 108.44 1.51 o 9 2 3 10.44 13.33 0.68 o 10 2 3 55.86 60.40 1.26 o 11 2 3 0.68 0.05 0.71 o 12 2 3 1.54 0.87 0.73 o -12 3 3 91.83 99.00 2.23 o -11 3 3 4.94 3.13 0.77 o -10 3 3 102.12 95.31 1.77 o -9 3 3 2.72 1.45 0.52 o -8 3 3 86.77 83.84 1.47 o -7 3 3 494.09 453.01 4.71 o -6 3 3 316.97 300.58 3.27 o -5 3 3 1054.70 1050.70 9.82 o -4 3 3 197.01 184.42 2.52 o -3 3 3 798.10 852.98 10.52 o -2 3 3 1168.59 1185.62 13.50 o -1 3 3 1128.33 1139.20 13.97 o 0 3 3 10.90 12.68 0.37 o 1 3 3 0.12 -0.18 0.18 o 2 3 3 348.15 359.21 4.84 o 3 3 3 227.74 250.18 2.66 o 4 3 3 64.94 60.16 1.13 o 5 3 3 116.26 96.91 1.52 o 6 3 3 10.04 9.15 0.61 o 7 3 3 12.65 11.17 0.68 o 8 3 3 15.91 14.67 1.35 o 9 3 3 456.72 446.93 7.72 o 10 3 3 72.89 70.41 1.86 o 11 3 3 193.66 189.34 3.97 o -11 4 3 9.17 7.63 0.90 o -10 4 3 0.00 0.14 0.65 o -9 4 3 183.75 184.88 2.94 o -8 4 3 115.78 108.75 2.03 o -7 4 3 247.56 263.02 4.24 o -6 4 3 44.45 43.10 1.13 o -5 4 3 237.89 216.54 2.91 o -4 4 3 947.63 919.04 9.93 o -3 4 3 50.77 52.08 1.00 o -2 4 3 483.52 486.33 5.95 o -1 4 3 1.12 1.78 0.53 o 0 4 3 102.88 107.02 1.55 o 1 4 3 968.07 918.56 26.77 o 2 4 3 1292.56 1263.48 15.02 o 3 4 3 163.83 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