#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:33:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181253 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/31/2233128.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_2233128_Fobs loop_ _publ_author_name 'Jin, Yu' _publ_section_title ; Bis(3-hydroxypropanaminium) naphthalene-1,5-disulfonate ; _journal_coeditor_code EZ2272 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o212 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.791 _cell_angle_gamma 90.000 _cell_length_a 10.0038 _cell_length_b 8.8311 _cell_length_c 11.1831 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file ez2272Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.95 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 5761.38 5890.80 78.96 o 3 0 0 6634.90 7128.13 79.50 o 4 0 0 379.19 256.43 9.08 o 5 0 0 2875.00 3152.59 45.36 o 6 0 0 842.06 848.10 12.94 o 7 0 0 917.88 854.58 14.54 o 8 0 0 99.76 104.91 2.42 o 9 0 0 331.40 332.09 9.38 o 10 0 0 33.28 36.21 2.36 o 11 0 0 207.40 230.22 8.11 o 12 0 0 60.90 83.42 4.19 o 1 1 0 3608.47 3420.86 38.99 o 2 1 0 780.69 702.14 8.72 o 3 1 0 817.49 709.12 5.92 o 4 1 0 3496.24 3679.10 33.76 o 5 1 0 11.77 9.00 0.44 o 6 1 0 596.38 626.11 6.82 o 7 1 0 107.57 85.96 1.47 o 8 1 0 445.83 405.82 6.03 o 9 1 0 98.96 106.62 2.14 o 10 1 0 88.16 81.63 1.99 o 11 1 0 132.39 134.78 3.81 o 12 1 0 3.73 4.53 0.76 o 0 2 0 4954.05 3580.98 23.66 o 1 2 0 8442.89 6519.22 125.87 o 2 2 0 12946.12 11033.76 132.39 o 3 2 0 251.65 242.15 2.31 o 4 2 0 2849.33 3071.96 29.07 o 5 2 0 1222.77 1220.65 12.32 o 6 2 0 201.13 203.58 2.40 o 7 2 0 1217.38 1319.49 16.11 o 8 2 0 3.46 3.63 0.45 o 9 2 0 381.40 380.61 6.66 o 10 2 0 6.05 7.04 1.28 o 11 2 0 67.63 75.10 2.46 o 12 2 0 51.57 52.56 2.18 o 1 3 0 8.28 11.76 0.49 o 2 3 0 4456.18 4401.48 46.57 o 3 3 0 4159.64 4233.23 37.48 o 4 3 0 492.27 522.47 5.38 o 5 3 0 1.52 4.91 0.46 o 6 3 0 419.61 442.16 5.17 o 7 3 0 556.90 575.46 7.17 o 8 3 0 112.26 129.48 2.61 o 9 3 0 39.84 39.97 1.33 o 10 3 0 2.01 5.15 0.67 o 11 3 0 3.45 6.55 0.79 o 12 3 0 23.50 23.48 1.95 o 0 4 0 61.63 113.16 3.92 o 1 4 0 578.24 619.45 14.07 o 2 4 0 272.32 231.38 5.94 o 3 4 0 750.70 762.76 17.14 o 4 4 0 2357.40 2466.29 24.94 o 5 4 0 271.29 263.56 3.00 o 6 4 0 0.10 1.18 0.24 o 7 4 0 320.57 327.01 4.38 o 8 4 0 92.05 95.64 2.16 o 9 4 0 113.15 111.39 2.60 o 10 4 0 28.48 20.74 0.94 o 11 4 0 44.45 40.23 2.30 o 12 4 0 2.08 0.56 1.30 o 1 5 0 322.48 309.30 8.60 o 2 5 0 12.67 6.35 0.45 o 3 5 0 578.54 596.07 9.53 o 4 5 0 471.59 509.10 7.26 o 5 5 0 112.33 118.07 2.10 o 6 5 0 75.80 77.20 1.60 o 7 5 0 20.10 17.06 0.74 o 8 5 0 0.59 0.96 0.62 o 9 5 0 48.00 43.87 1.77 o 10 5 0 45.46 51.67 1.98 o 11 5 0 3.77 5.94 0.94 o 0 6 0 39.63 45.65 0.85 o 1 6 0 84.21 81.17 2.60 o 2 6 0 37.84 36.39 1.40 o 3 6 0 9.48 10.67 0.78 o 4 6 0 885.59 901.02 13.97 o 5 6 0 296.04 304.24 5.42 o 6 6 0 2.94 1.23 0.59 o 7 6 0 51.27 39.93 1.60 o 8 6 0 3.46 2.11 0.61 o 9 6 0 1.55 5.40 1.99 o 10 6 0 10.78 12.21 1.16 o 11 6 0 3.33 4.86 1.03 o 1 7 0 1.62 0.33 0.24 o 2 7 0 24.00 19.95 0.95 o 3 7 0 197.68 179.17 8.92 o 4 7 0 274.67 276.71 6.07 o 5 7 0 74.09 65.49 1.73 o 6 7 0 23.02 25.76 1.09 o 7 7 0 93.77 84.78 2.65 o 8 7 0 10.79 6.97 0.85 o 9 7 0 17.78 19.31 1.39 o 10 7 0 0.93 1.27 0.65 o 0 8 0 285.87 322.41 11.52 o 1 8 0 0.16 4.19 1.25 o 2 8 0 58.79 65.31 1.65 o 3 8 0 0.25 1.67 0.40 o 4 8 0 59.57 61.25 1.79 o 5 8 0 175.60 186.27 4.06 o 6 8 0 313.22 275.34 6.04 o 7 8 0 0.30 0.52 0.70 o 8 8 0 8.81 10.75 1.13 o 9 8 0 28.02 22.04 1.56 o 1 9 0 39.05 45.91 1.99 o 2 9 0 13.45 10.15 1.09 o 3 9 0 8.37 8.48 0.92 o 4 9 0 37.43 44.31 1.80 o 5 9 0 1.09 3.27 0.64 o 6 9 0 118.26 106.83 3.75 o 7 9 0 19.77 15.21 1.46 o 8 9 0 0.83 4.17 1.38 o 0 10 0 389.65 391.90 31.47 o 1 10 0 32.83 32.86 1.89 o 2 10 0 163.20 161.09 5.07 o 3 10 0 82.78 84.53 3.13 o 4 10 0 3.74 6.47 1.05 o 5 10 0 29.42 34.65 2.34 o 6 10 0 9.30 5.34 1.48 o 1 11 0 21.62 28.22 1.81 o 2 11 0 25.28 31.37 1.85 o 3 11 0 7.21 7.92 1.11 o -12 1 1 50.75 48.17 2.18 o -11 1 1 0.10 1.25 0.59 o -10 1 1 7.53 5.39 0.72 o -9 1 1 49.39 44.14 1.23 o -8 1 1 35.19 39.93 1.09 o -7 1 1 8.22 15.21 1.10 o -6 1 1 522.97 589.32 6.07 o -5 1 1 294.64 359.70 3.70 o -4 1 1 1051.01 1126.68 9.83 o -3 1 1 12.45 19.69 0.30 o -2 1 1 1463.49 1723.87 15.99 o -1 1 1 3352.51 3154.83 49.07 o 1 1 1 442.11 333.73 2.38 o 2 1 1 2615.37 3097.76 27.14 o 3 1 1 111.06 150.09 1.39 o 4 1 1 417.75 465.77 4.27 o 5 1 1 17.16 44.71 0.67 o 6 1 1 49.34 24.09 0.95 o 7 1 1 2.93 5.83 0.50 o 8 1 1 31.03 26.28 0.79 o 9 1 1 110.89 103.33 1.93 o 10 1 1 15.05 16.90 0.97 o 11 1 1 4.59 3.63 0.70 o 12 1 1 40.37 37.71 1.85 o -12 2 1 14.45 8.43 1.05 o -11 2 1 27.49 35.53 1.71 o -10 2 1 154.93 153.13 5.87 o -9 2 1 71.13 61.63 1.86 o -8 2 1 3.88 4.90 0.48 o -7 2 1 389.47 381.58 5.71 o -6 2 1 237.20 231.83 3.32 o -5 2 1 508.39 527.09 4.92 o -4 2 1 1364.67 1622.32 14.15 o -3 2 1 1596.09 1806.02 19.79 o -2 2 1 0.07 2.40 0.24 o -1 2 1 2685.20 2646.60 31.17 o 0 2 1 8.06 17.64 0.42 o 1 2 1 8509.34 7098.24 219.34 o 2 2 1 1064.40 1039.18 12.30 o 3 2 1 727.70 701.93 5.89 o 4 2 1 128.96 207.07 2.05 o 5 2 1 88.19 150.93 1.87 o 6 2 1 207.45 198.38 2.79 o 7 2 1 23.07 20.92 0.60 o 8 2 1 593.46 563.26 7.81 o 9 2 1 80.76 71.12 1.43 o 10 2 1 21.69 25.99 1.12 o 11 2 1 19.99 21.12 1.76 o 12 2 1 3.22 2.06 0.98 o -12 3 1 24.62 26.71 1.84 o -11 3 1 49.61 59.19 2.22 o -10 3 1 48.18 37.49 1.38 o -9 3 1 1.81 3.94 0.51 o -8 3 1 10.25 11.60 0.68 o -7 3 1 456.17 411.55 6.32 o -6 3 1 18.70 30.31 0.71 o -5 3 1 41.67 46.51 0.97 o -4 3 1 193.05 180.65 1.80 o -3 3 1 0.30 1.80 0.20 o -2 3 1 581.66 678.69 6.86 o -1 3 1 117.70 126.63 3.43 o 0 3 1 544.56 594.93 7.25 o 1 3 1 629.56 668.90 8.83 o 2 3 1 20.27 20.10 1.09 o 3 3 1 281.03 264.17 2.84 o 4 3 1 133.96 199.15 3.86 o 5 3 1 464.04 418.55 4.67 o 6 3 1 435.63 423.81 5.18 o 7 3 1 47.90 49.93 1.00 o 8 3 1 18.45 20.45 0.69 o 9 3 1 113.28 104.12 2.37 o 10 3 1 90.68 95.18 2.24 o 11 3 1 5.37 3.75 0.65 o 12 3 1 182.43 194.42 6.83 o -12 4 1 31.01 27.56 2.33 o -11 4 1 9.39 9.62 2.78 o -10 4 1 100.59 97.61 2.47 o -9 4 1 30.71 29.84 1.23 o -8 4 1 325.07 322.86 5.74 o -7 4 1 35.83 26.70 0.91 o -6 4 1 83.91 99.28 1.39 o -5 4 1 6.13 11.45 0.46 o -4 4 1 0.64 9.67 0.94 o -3 4 1 3406.63 3503.54 40.51 o -2 4 1 2.25 8.44 0.53 o -1 4 1 60.94 45.01 1.13 o 0 4 1 29.02 76.98 1.59 o 1 4 1 6.94 1.66 0.25 o 2 4 1 1002.02 1016.17 11.74 o 3 4 1 353.86 290.20 2.82 o 4 4 1 36.02 11.88 0.40 o 5 4 1 117.46 135.91 2.04 o 6 4 1 617.92 615.57 7.69 o 7 4 1 5.95 6.48 0.50 o 8 4 1 656.19 647.67 9.35 o 9 4 1 163.18 172.33 3.61 o 10 4 1 52.88 39.54 1.72 o 11 4 1 107.67 96.91 3.40 o 12 4 1 67.79 78.07 4.42 o -11 5 1 23.85 28.55 2.13 o -10 5 1 34.93 31.84 1.60 o -9 5 1 34.13 34.43 1.54 o -8 5 1 174.53 181.18 4.46 o -7 5 1 55.81 61.21 1.86 o -6 5 1 14.15 22.22 1.05 o -5 5 1 0.14 2.12 1.01 o -4 5 1 83.94 77.21 1.52 o -3 5 1 12.11 8.51 0.64 o -2 5 1 4.11 4.12 0.39 o -1 5 1 299.08 341.64 5.67 o 0 5 1 155.35 179.07 5.24 o 1 5 1 16.08 45.96 1.56 o 2 5 1 2.10 12.95 0.55 o 3 5 1 818.62 983.49 23.39 o 4 5 1 568.49 562.33 8.14 o 5 5 1 842.30 837.04 12.72 o 6 5 1 368.79 385.33 6.29 o 7 5 1 61.94 50.49 1.46 o 8 5 1 331.70 299.79 6.56 o 9 5 1 2.18 4.89 0.73 o 10 5 1 192.68 190.01 5.19 o 11 5 1 30.20 42.69 1.93 o -11 6 1 3.12 4.26 1.03 o -10 6 1 166.59 151.93 4.69 o -9 6 1 0.27 0.04 0.47 o -8 6 1 200.02 186.69 4.84 o -7 6 1 50.02 50.86 1.76 o -6 6 1 90.08 87.72 1.94 o -5 6 1 877.80 870.19 15.16 o -4 6 1 196.36 202.68 3.54 o -3 6 1 687.71 665.28 10.92 o -2 6 1 259.76 257.30 8.08 o -1 6 1 648.52 661.35 10.49 o 0 6 1 0.37 0.84 0.41 o 1 6 1 119.16 104.44 3.83 o 2 6 1 53.20 49.18 1.86 o 3 6 1 206.75 180.85 3.82 o 4 6 1 795.36 765.77 12.00 o 5 6 1 593.88 618.23 10.32 o 6 6 1 293.85 283.78 5.16 o 7 6 1 1.41 1.18 0.57 o 8 6 1 198.97 198.58 5.04 o 9 6 1 128.85 132.96 4.04 o 10 6 1 165.59 159.71 4.68 o -10 7 1 7.57 7.05 1.07 o -9 7 1 33.02 33.77 1.83 o -8 7 1 21.96 21.51 1.30 o -7 7 1 15.02 14.52 1.05 o -6 7 1 117.68 112.42 2.48 o -5 7 1 131.46 132.24 2.88 o -4 7 1 109.81 101.78 2.16 o -3 7 1 2.58 4.04 0.43 o -2 7 1 96.33 95.06 1.97 o -1 7 1 134.52 135.00 3.35 o 0 7 1 335.99 333.07 10.04 o 1 7 1 14.39 15.82 0.83 o 2 7 1 96.34 80.99 1.72 o 3 7 1 139.73 129.56 3.67 o 4 7 1 0.76 4.14 0.60 o 5 7 1 349.04 323.92 6.08 o 6 7 1 23.49 19.84 0.94 o 7 7 1 83.76 81.98 2.22 o 8 7 1 84.85 86.40 2.99 o 9 7 1 116.65 127.02 4.18 o 10 7 1 75.99 70.75 2.82 o -9 8 1 30.18 26.63 1.74 o -8 8 1 31.50 37.79 2.01 o -7 8 1 246.25 254.89 6.97 o -6 8 1 115.42 122.74 4.02 o -5 8 1 73.80 84.09 2.28 o -4 8 1 15.66 16.12 0.85 o -3 8 1 127.19 118.81 5.52 o -2 8 1 152.63 147.72 3.04 o -1 8 1 639.73 618.70 19.19 o 0 8 1 63.86 63.13 2.08 o 1 8 1 1252.89 1225.28 25.44 o 2 8 1 81.71 74.44 1.82 o 3 8 1 383.92 397.88 12.74 o 4 8 1 149.52 147.67 3.22 o 5 8 1 2.77 2.91 0.64 o 6 8 1 406.00 381.72 7.88 o 7 8 1 1.21 2.03 1.02 o 8 8 1 106.71 118.18 3.97 o 9 8 1 0.21 1.05 0.63 o -8 9 1 153.47 148.88 5.97 o -7 9 1 48.30 35.92 2.02 o -6 9 1 72.76 67.15 2.88 o -5 9 1 6.97 10.90 1.07 o -4 9 1 112.39 115.04 3.54 o -3 9 1 0.50 1.03 0.85 o -2 9 1 291.55 304.59 7.66 o -1 9 1 37.58 38.92 1.93 o 0 9 1 169.48 172.00 4.76 o 1 9 1 276.92 272.40 6.91 o 2 9 1 168.37 168.14 4.98 o 3 9 1 15.26 17.19 1.23 o 4 9 1 0.10 0.63 0.64 o 5 9 1 0.52 1.46 0.76 o 6 9 1 0.05 0.05 0.52 o 7 9 1 338.69 346.55 9.75 o -6 10 1 37.82 47.37 2.81 o -5 10 1 113.94 137.21 5.59 o -4 10 1 11.19 9.00 1.04 o -3 10 1 88.14 90.18 3.29 o -2 10 1 6.31 7.57 0.97 o -1 10 1 198.86 228.08 8.36 o 0 10 1 0.62 0.86 0.73 o 1 10 1 135.17 126.96 4.17 o 2 10 1 24.72 24.73 1.65 o 3 10 1 177.60 182.79 5.56 o 4 10 1 50.69 56.39 2.40 o 5 10 1 18.97 18.91 1.69 o 6 10 1 49.39 56.71 4.05 o -3 11 1 4.34 4.61 1.47 o -2 11 1 79.48 91.13 3.72 o -1 11 1 0.67 3.19 1.04 o 0 11 1 121.05 113.83 4.28 o 1 11 1 1.56 3.36 0.85 o 2 11 1 9.66 12.70 1.38 o 3 11 1 111.55 124.26 4.60 o -12 0 2 86.07 78.95 4.36 o -11 0 2 267.90 255.25 9.37 o -10 0 2 297.22 277.41 9.84 o -9 0 2 920.75 996.54 29.32 o -8 0 2 1199.99 1283.66 33.67 o -7 0 2 1.02 1.85 0.68 o -6 0 2 4371.50 4292.82 134.02 o -5 0 2 41.65 20.32 1.09 o -4 0 2 197.79 167.98 3.77 o -3 0 2 412.84 509.61 6.54 o -2 0 2 16887.02 14782.21 367.99 o -1 0 2 2295.20 2161.68 93.45 o 0 0 2 4455.55 4385.25 474.85 o 1 0 2 6065.85 6485.31 112.56 o 2 0 2 3134.23 3349.38 42.43 o 3 0 2 678.33 615.89 7.01 o 4 0 2 1144.74 1321.79 22.97 o 5 0 2 740.51 887.28 13.21 o 6 0 2 1.60 10.70 0.56 o 7 0 2 181.64 177.03 3.38 o 8 0 2 140.55 145.75 3.28 o 9 0 2 913.27 972.42 20.56 o 10 0 2 0.32 0.51 0.39 o 11 0 2 80.56 74.97 3.46 o 12 0 2 63.40 61.93 3.46 o -12 1 2 77.11 79.64 3.12 o -11 1 2 19.60 19.31 1.31 o -10 1 2 359.99 379.75 8.93 o -9 1 2 182.41 159.43 3.85 o -8 1 2 370.75 361.37 5.60 o -7 1 2 879.00 866.64 12.12 o -6 1 2 359.67 380.34 5.07 o -5 1 2 2963.18 3151.16 22.89 o -4 1 2 5.84 7.28 0.65 o -3 1 2 2479.27 2564.41 35.65 o -2 1 2 1514.05 1658.80 13.06 o -1 1 2 396.41 381.38 2.75 o 0 1 2 1367.36 1370.31 40.18 o 1 1 2 1155.01 1188.43 10.34 o 2 1 2 6917.23 6933.47 133.40 o 3 1 2 2479.06 2675.49 25.60 o 4 1 2 131.29 176.38 2.01 o 5 1 2 270.03 260.69 2.94 o 6 1 2 83.11 105.58 1.43 o 7 1 2 100.54 77.45 1.32 o 8 1 2 107.84 129.99 2.18 o 9 1 2 31.84 44.25 1.15 o 10 1 2 14.14 10.52 0.61 o 11 1 2 52.51 54.14 1.63 o 12 1 2 36.82 40.84 1.84 o -12 2 2 13.71 12.84 1.21 o -11 2 2 344.85 348.30 9.21 o -10 2 2 2.17 7.38 3.01 o -9 2 2 187.74 201.72 3.82 o -8 2 2 588.77 561.85 19.42 o -7 2 2 839.16 938.41 16.40 o -6 2 2 1129.46 1127.03 17.98 o -5 2 2 10.95 5.21 0.89 o -4 2 2 4788.51 5293.26 63.30 o -3 2 2 38.47 18.73 1.00 o -2 2 2 6109.78 5915.86 102.88 o -1 2 2 6457.47 5965.24 81.66 o 0 2 2 1615.28 1587.94 21.08 o 1 2 2 1133.96 1136.56 8.77 o 2 2 2 56.61 35.76 0.46 o 3 2 2 476.09 423.81 4.26 o 4 2 2 203.97 188.38 4.17 o 5 2 2 611.55 548.19 5.99 o 6 2 2 41.07 23.17 0.70 o 7 2 2 348.48 363.88 5.01 o 8 2 2 28.85 32.24 0.99 o 9 2 2 0.06 -0.11 0.30 o 10 2 2 231.24 242.26 4.76 o 11 2 2 63.04 57.28 1.88 o 12 2 2 20.10 22.09 1.60 o -12 3 2 127.51 115.38 5.05 o -11 3 2 20.87 14.68 1.28 o -10 3 2 138.52 135.86 4.03 o -9 3 2 24.27 27.34 1.09 o -8 3 2 156.52 166.85 3.22 o -7 3 2 175.28 165.28 2.96 o -6 3 2 125.74 91.54 1.68 o -5 3 2 979.53 867.04 8.73 o -4 3 2 615.12 639.96 5.86 o -3 3 2 708.38 701.61 10.10 o -2 3 2 1197.11 1059.61 13.65 o -1 3 2 154.50 155.00 3.68 o 0 3 2 47.20 38.35 0.99 o 1 3 2 10.22 0.38 0.18 o 2 3 2 42.48 6.33 0.34 o 3 3 2 13.20 46.63 0.65 o 4 3 2 1054.74 1192.07 12.40 o 5 3 2 121.15 119.70 1.61 o 6 3 2 792.94 838.38 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