#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180859 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019070.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_2019070_Fobs loop_ _publ_author_name 'Castillo, Juan C.' 'Abon\'ia, Rodrigo' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; Dibenzylammonium hydrogen maleate and a redetermination at 120K of bis(dibenzylamino)methane ; _journal_coeditor_code YF3037 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 798 _journal_page_last 802 _journal_volume 69 _journal_year 2013 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 130.428 _cell_angle_gamma 90.000 _cell_length_a 25.5477 _cell_length_b 12.9426 _cell_length_c 18.5548 _exptl_crystal_F_000 1744.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file yf3037IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' jcc343' _shelx_refln_list_code 4 _shelx_f_calc_maximum 378.84 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 18328.80 18401.01 463.47 o 6 0 0 33687.99 32129.02 594.77 o 8 0 0 1770.03 1822.79 40.59 o 10 0 0 4786.04 4929.62 101.20 o 12 0 0 652.47 565.72 32.50 o 14 0 0 1395.98 1447.88 50.49 o 16 0 0 4453.56 4759.34 112.61 o 18 0 0 3372.97 3525.48 131.60 o 20 0 0 1008.10 1000.41 101.54 o 22 0 0 398.77 593.59 87.39 o 24 0 0 83.31 -64.90 84.72 o 3 1 0 719.73 656.65 13.77 o 5 1 0 910.89 936.18 17.61 o 7 1 0 473.14 442.18 18.72 o 9 1 0 8239.46 8803.25 118.63 o 11 1 0 1141.79 1155.04 27.76 o 13 1 0 914.27 909.14 27.96 o 15 1 0 419.03 397.21 23.67 o 17 1 0 0.00 26.63 29.67 o 19 1 0 410.72 443.18 44.94 o 21 1 0 4.05 68.10 45.99 o 23 1 0 6.23 -63.87 63.87 o 25 1 0 220.03 273.30 74.70 o 0 2 0 5164.31 4271.13 85.26 o 2 2 0 0.60 -9.62 9.62 o 4 2 0 9112.79 8711.96 112.72 o 6 2 0 13460.33 13255.20 183.54 o 8 2 0 2914.85 3090.62 47.52 o 10 2 0 3392.90 3415.29 53.00 o 12 2 0 1116.13 1018.00 31.19 o 14 2 0 1127.22 1142.46 31.91 o 16 2 0 884.49 887.24 46.04 o 18 2 0 137.18 142.77 43.15 o 20 2 0 80.29 87.71 45.06 o 22 2 0 1.94 66.49 44.42 o 24 2 0 393.13 400.67 78.81 o 1 3 0 1919.95 1892.49 26.88 o 3 3 0 51511.14 46527.54 743.35 o 5 3 0 25966.43 25629.41 346.69 o 7 3 0 4433.07 4244.30 61.13 o 9 3 0 8819.06 9273.12 131.12 o 11 3 0 1255.12 1377.54 33.94 o 13 3 0 30.78 40.62 17.60 o 15 3 0 57.62 19.63 30.15 o 17 3 0 1643.38 1444.05 49.26 o 19 3 0 1149.92 1240.70 58.22 o 21 3 0 4.63 65.88 45.15 o 23 3 0 97.92 139.22 77.85 o 0 4 0 420.17 357.23 15.27 o 2 4 0 5105.83 4877.70 62.16 o 4 4 0 5668.02 5803.49 78.62 o 6 4 0 574.45 593.21 15.57 o 8 4 0 24515.80 25602.70 343.08 o 10 4 0 3328.92 3685.38 61.48 o 12 4 0 42.02 18.90 24.50 o 14 4 0 1285.40 1209.80 33.00 o 16 4 0 2787.50 2667.80 58.11 o 18 4 0 418.82 486.28 49.56 o 20 4 0 365.44 392.82 47.14 o 22 4 0 34.61 -30.04 45.87 o 24 4 0 0.05 -67.65 67.65 o 1 5 0 472.77 491.36 11.25 o 3 5 0 5210.08 5466.03 70.18 o 5 5 0 439.87 446.93 14.18 o 7 5 0 2433.54 3034.07 48.24 o 9 5 0 2485.83 2738.48 48.11 o 11 5 0 1678.89 1671.69 40.14 o 13 5 0 188.10 128.77 22.84 o 15 5 0 0.56 -9.92 23.22 o 17 5 0 22.72 -3.62 33.31 o 19 5 0 39.46 79.41 44.76 o 21 5 0 230.97 239.74 49.80 o 23 5 0 24.84 17.23 73.21 o 0 6 0 5341.43 5297.96 96.72 o 2 6 0 3629.20 3882.17 52.05 o 4 6 0 541.61 600.40 15.04 o 6 6 0 10622.81 11054.66 145.76 o 8 6 0 46.30 32.28 13.87 o 10 6 0 381.45 336.62 23.85 o 12 6 0 1015.22 867.45 40.37 o 14 6 0 22.58 -0.42 25.83 o 16 6 0 343.94 322.51 33.50 o 18 6 0 313.46 323.92 35.12 o 20 6 0 13.27 86.29 44.25 o 22 6 0 195.01 274.55 62.14 o 1 7 0 316.11 327.32 11.79 o 3 7 0 203.90 221.74 13.12 o 5 7 0 0.48 3.16 16.28 o 7 7 0 1436.57 1304.61 28.54 o 9 7 0 235.20 224.07 16.77 o 11 7 0 463.17 413.17 40.12 o 13 7 0 46.08 30.13 22.27 o 15 7 0 198.04 95.69 31.12 o 17 7 0 61.48 111.70 40.10 o 19 7 0 245.86 150.21 59.40 o 21 7 0 149.78 194.73 89.31 o 0 8 0 8910.78 9624.31 170.95 o 2 8 0 587.81 599.39 18.36 o 4 8 0 93.88 124.59 11.89 o 6 8 0 6.20 -6.00 28.59 o 8 8 0 2.01 -3.92 18.45 o 10 8 0 164.68 165.63 17.51 o 12 8 0 35.62 14.91 36.57 o 14 8 0 28.12 -6.51 39.77 o 16 8 0 122.97 100.27 31.20 o 18 8 0 93.34 192.42 40.86 o 20 8 0 159.82 87.60 48.54 o 22 8 0 3.67 34.37 86.11 o 1 9 0 9.23 22.21 14.80 o 3 9 0 735.55 765.06 21.33 o 5 9 0 19.46 27.95 15.98 o 7 9 0 1080.88 1177.16 34.43 o 9 9 0 106.70 89.72 23.99 o 11 9 0 576.00 625.40 30.49 o 13 9 0 1244.27 1251.54 59.64 o 15 9 0 180.88 109.53 40.30 o 17 9 0 106.71 115.17 33.79 o 19 9 0 87.37 98.50 69.58 o 21 9 0 760.47 1073.52 103.98 o 0 10 0 433.24 434.53 24.95 o 2 10 0 94.74 75.92 21.59 o 4 10 0 1021.09 913.85 23.72 o 6 10 0 1892.16 1775.55 56.62 o 8 10 0 61.37 21.07 17.44 o 10 10 0 329.81 363.77 38.68 o 12 10 0 653.82 692.85 51.14 o 14 10 0 351.19 327.10 49.41 o 16 10 0 189.13 307.89 65.91 o 18 10 0 150.82 190.45 70.91 o 20 10 0 66.54 151.92 75.64 o 1 11 0 2.41 -3.68 20.05 o 3 11 0 1801.88 1839.64 51.12 o 5 11 0 4371.67 4444.07 85.26 o 7 11 0 0.92 7.21 30.30 o 9 11 0 4.50 -38.94 46.02 o 11 11 0 685.55 699.33 64.73 o 13 11 0 929.74 947.08 76.61 o 15 11 0 113.68 197.07 61.16 o 17 11 0 1.76 -61.90 79.65 o 19 11 0 135.10 193.63 93.91 o 0 12 0 403.32 367.68 36.86 o 2 12 0 14.90 0.46 21.63 o 4 12 0 893.81 923.29 49.49 o 6 12 0 15.05 82.70 36.87 o 8 12 0 165.61 117.26 51.15 o 10 12 0 90.17 25.21 47.94 o 12 12 0 60.36 -0.13 57.07 o 14 12 0 5.12 26.49 70.25 o 16 12 0 153.17 181.69 67.91 o 1 13 0 3.71 -0.50 33.20 o 3 13 0 328.20 356.49 44.05 o 5 13 0 172.10 133.74 34.62 o 7 13 0 249.42 439.34 61.36 o 9 13 0 552.60 487.22 89.84 o 11 13 0 5.57 -48.73 56.85 o 13 13 0 200.90 133.71 54.91 o 15 13 0 31.99 -40.19 73.04 o 0 14 0 430.73 467.06 70.79 o 2 14 0 584.48 577.73 47.80 o 4 14 0 919.73 960.99 55.01 o 6 14 0 524.97 516.54 67.19 o 8 14 0 171.67 -24.76 71.42 o 10 14 0 93.73 219.41 79.58 o 12 14 0 15.17 -31.99 66.45 o 14 14 0 34.44 -125.54 125.54 o 1 15 0 62.55 32.18 40.54 o 3 15 0 1078.26 1058.94 61.80 o 5 15 0 13.18 41.72 54.56 o 7 15 0 12.09 -64.86 76.82 o 9 15 0 89.93 47.92 178.74 o 11 15 0 6.98 55.16 88.96 o 0 16 0 33.87 52.21 63.89 o 2 16 0 5.52 73.03 55.90 o 4 16 0 194.53 153.82 63.40 o 6 16 0 25.05 72.10 63.78 o -25 1 1 130.40 171.28 61.68 o -23 1 1 168.03 138.96 53.55 o -21 1 1 3721.31 3666.51 91.17 o -19 1 1 4221.35 4101.40 92.59 o -17 1 1 92.92 121.15 33.03 o -15 1 1 536.04 515.57 28.00 o -13 1 1 47.43 30.86 18.16 o -11 1 1 1929.69 1755.16 38.51 o -9 1 1 327.97 334.03 18.65 o -7 1 1 249.01 323.11 15.50 o -5 1 1 42819.16 40536.71 647.94 o -3 1 1 501.64 465.99 15.04 o 1 1 1 1601.98 1400.89 75.19 o 3 1 1 8.99 3.61 8.96 o 5 1 1 8164.92 8034.35 103.54 o 7 1 1 19.42 19.03 11.40 o 9 1 1 33.66 27.81 12.07 o 11 1 1 555.73 517.24 19.80 o 13 1 1 4203.23 4105.56 70.43 o 15 1 1 3476.11 3425.23 73.21 o 17 1 1 130.16 67.91 36.53 o 19 1 1 448.95 555.47 49.57 o 21 1 1 1789.02 1814.38 83.74 o 23 1 1 103.93 100.01 57.26 o -24 2 1 604.09 620.95 67.82 o -22 2 1 2.75 -51.93 51.93 o -20 2 1 256.06 251.01 40.18 o -18 2 1 216.49 249.36 38.34 o -16 2 1 97.21 131.57 28.59 o -14 2 1 980.78 988.30 44.03 o -12 2 1 1432.90 1498.16 37.22 o -10 2 1 5048.10 5502.84 78.05 o -8 2 1 739.80 832.39 21.74 o -6 2 1 1734.52 1774.66 32.29 o -4 2 1 45063.97 40819.92 708.82 o -2 2 1 7938.41 7196.07 150.75 o 0 2 1 1735.59 1371.60 25.95 o 2 2 1 96978.37 83211.43 1756.11 o 4 2 1 32843.43 31304.19 471.19 o 6 2 1 1250.52 1212.43 23.49 o 8 2 1 1435.35 1393.36 27.06 o 10 2 1 7129.67 7250.27 100.57 o 12 2 1 447.68 508.91 21.38 o 14 2 1 1990.23 2032.64 49.68 o 16 2 1 39.19 71.32 26.15 o 18 2 1 1103.49 1061.29 49.20 o 20 2 1 0.42 -17.66 62.80 o 22 2 1 6.39 22.60 50.97 o 24 2 1 40.68 -13.56 69.35 o -25 3 1 79.60 -24.03 59.15 o -23 3 1 443.74 468.45 53.80 o -21 3 1 179.71 223.92 40.97 o -19 3 1 1298.79 1473.19 51.07 o -17 3 1 228.68 234.06 29.09 o -15 3 1 2793.46 2749.83 56.59 o -13 3 1 579.54 588.93 27.78 o -11 3 1 66.86 58.15 15.85 o -9 3 1 2442.59 2338.24 40.54 o -7 3 1 801.76 875.35 19.99 o -5 3 1 2905.25 2875.91 45.18 o -3 3 1 8.41 29.11 10.18 o -1 3 1 9.56 13.45 9.28 o 1 3 1 1264.40 1261.38 19.09 o 3 3 1 28351.68 27911.52 376.83 o 5 3 1 2339.34 2474.89 42.08 o 7 3 1 13782.72 15179.43 194.42 o 9 3 1 198.56 198.69 20.81 o 11 3 1 3836.47 3841.44 62.91 o 13 3 1 386.17 373.86 34.49 o 15 3 1 474.75 425.47 30.10 o 17 3 1 224.84 191.30 47.76 o 19 3 1 375.83 326.11 49.58 o 21 3 1 12.69 -18.91 49.91 o 23 3 1 29.09 91.62 66.14 o -24 4 1 152.30 147.20 65.20 o -22 4 1 100.37 120.98 61.82 o -20 4 1 829.16 825.30 50.71 o -18 4 1 395.43 352.32 31.45 o -16 4 1 2198.44 2028.38 59.72 o -14 4 1 614.92 643.59 30.18 o -12 4 1 363.91 484.71 26.09 o -10 4 1 3862.11 3929.59 61.20 o -8 4 1 0.36 10.01 15.27 o -6 4 1 1111.01 1117.61 23.43 o -4 4 1 40.80 45.45 11.61 o -2 4 1 6221.64 5732.35 72.13 o 0 4 1 11939.83 11244.88 146.62 o 2 4 1 2076.02 1955.93 29.87 o 4 4 1 11457.51 12019.69 159.67 o 6 4 1 11376.18 12112.29 181.16 o 8 4 1 1.31 10.54 12.82 o 10 4 1 473.12 458.69 21.23 o 12 4 1 478.69 524.13 23.80 o 14 4 1 3273.86 3208.30 64.04 o 16 4 1 896.53 832.47 44.84 o 18 4 1 64.05 167.46 42.83 o 20 4 1 179.70 230.83 45.84 o 22 4 1 2.32 -6.27 63.83 o -23 5 1 65.01 51.02 46.13 o -21 5 1 84.08 149.72 46.94 o -19 5 1 85.57 69.59 55.27 o -17 5 1 11.82 -19.43 46.92 o -15 5 1 514.13 522.80 38.90 o -13 5 1 5.87 -23.58 28.66 o -11 5 1 0.57 6.91 21.70 o -9 5 1 498.64 475.31 16.77 o -7 5 1 10931.09 11076.81 152.88 o -5 5 1 151.49 138.67 9.28 o -3 5 1 1984.59 2059.37 30.70 o -1 5 1 419.79 470.10 13.95 o 1 5 1 1425.92 1477.35 23.32 o 3 5 1 3758.57 3694.59 50.14 o 5 5 1 6471.85 6853.80 92.79 o 7 5 1 847.51 1047.81 22.98 o 9 5 1 1794.78 1917.87 45.81 o 11 5 1 53.83 47.74 15.97 o 13 5 1 211.84 212.33 21.35 o 15 5 1 52.89 41.99 24.47 o 17 5 1 135.62 173.98 49.07 o 19 5 1 39.05 87.49 42.81 o 21 5 1 135.58 109.89 50.25 o 23 5 1 9.48 -54.31 54.31 o -24 6 1 311.09 281.20 54.63 o -22 6 1 206.30 149.84 71.02 o -20 6 1 290.59 299.17 42.51 o -18 6 1 1141.74 1096.70 46.58 o -16 6 1 582.98 612.40 42.91 o -14 6 1 498.19 456.73 30.76 o -12 6 1 29.04 48.00 23.65 o -10 6 1 818.07 788.24 29.69 o -8 6 1 2143.83 2145.37 40.77 o -6 6 1 1214.14 1450.12 25.62 o -4 6 1 9.54 10.42 13.02 o -2 6 1 1442.73 1367.05 23.50 o 0 6 1 266.90 273.45 10.56 o 2 6 1 3182.84 3422.88 49.57 o 4 6 1 1041.91 1085.13 23.59 o 6 6 1 52.41 27.59 15.57 o 8 6 1 2267.54 2278.85 53.14 o 10 6 1 4453.37 4635.60 77.26 o 12 6 1 33.93 39.50 18.85 o 14 6 1 49.36 51.94 27.17 o 16 6 1 955.86 892.47 47.35 o 18 6 1 16.11 3.73 40.26 o 20 6 1 31.32 93.04 75.55 o 22 6 1 35.75 19.87 65.46 o -23 7 1 1.10 -11.69 52.84 o -21 7 1 1.71 -13.46 42.12 o -19 7 1 676.30 585.34 43.99 o -17 7 1 643.29 532.62 50.28 o -15 7 1 638.65 687.61 68.80 o -13 7 1 1033.20 1010.54 34.79 o -11 7 1 1415.32 1384.02 34.60 o -9 7 1 1285.51 1272.94 40.28 o -7 7 1 178.68 115.85 12.40 o -5 7 1 123.11 125.53 12.63 o -3 7 1 1879.99 2099.34 35.30 o -1 7 1 2662.43 2775.61 43.30 o 1 7 1 2249.15 2360.61 34.72 o 3 7 1 1295.37 1482.09 27.55 o 5 7 1 1020.48 1112.90 34.91 o 7 7 1 181.83 191.63 13.72 o 9 7 1 184.81 174.60 16.25 o 11 7 1 1582.24 1441.98 58.47 o 13 7 1 3.10 12.73 26.73 o 15 7 1 6.97 23.75 29.39 o 17 7 1 22.63 51.72 55.76 o 19 7 1 484.44 448.09 47.47 o 21 7 1 106.24 36.89 48.70 o -22 8 1 99.19 -0.54 54.68 o -20 8 1 191.77 173.81 56.16 o -18 8 1 31.85 31.99 32.48 o -16 8 1 311.02 313.21 49.44 o -14 8 1 406.34 336.22 37.22 o -12 8 1 20.76 32.49 27.37 o -10 8 1 212.11 252.56 17.46 o -8 8 1 3510.24 3500.18 56.18 o -6 8 1 33.14 29.40 14.14 o -4 8 1 377.16 449.15 17.48 o -2 8 1 912.50 1000.85 27.95 o 0 8 1 765.93 837.56 19.53 o 2 8 1 1091.76 1250.30 23.52 o 4 8 1 956.35 989.57 30.07 o 6 8 1 342.77 356.61 18.40 o 8 8 1 5728.17 5725.09 95.93 o 10 8 1 1915.39 1691.25 60.47 o 12 8 1 458.21 394.30 25.10 o 14 8 1 182.91 205.12 32.47 o 16 8 1 40.60 63.35 29.30 o 18 8 1 5.73 -38.01 39.19 o 20 8 1 19.79 125.59 82.77 o -21 9 1 16.23 7.69 87.61 o -19 9 1 20.97 -1.88 40.89 o -17 9 1 17.65 41.02 51.95 o -15 9 1 201.90 175.26 52.87 o -13 9 1 316.41 338.30 51.56 o -11 9 1 1661.17 1708.01 116.27 o -9 9 1 568.13 506.20 26.81 o -7 9 1 13.55 18.59 14.05 o -5 9 1 1197.43 1197.03 26.24 o -3 9 1 1994.15 2097.89 36.78 o -1 9 1 183.01 226.54 20.80 o 1 9 1 118.45 146.74 13.09 o 3 9 1 4.64 19.93 11.77 o 5 9 1 302.59 305.59 20.17 o 7 9 1 57.25 79.05 26.82 o 9 9 1 1733.76 1776.76 56.31 o 11 9 1 0.93 -2.91 39.73 o 13 9 1 1014.49 946.62 48.07 o 15 9 1 35.92 77.79 61.15 o 17 9 1 5.92 29.03 59.13 o 19 9 1 124.60 59.71 89.57 o -20 10 1 7.17 -75.39 75.39 o -18 10 1 378.51 375.37 59.81 o -16 10 1 197.68 257.02 53.47 o -14 10 1 77.49 29.64 69.98 o -12 10 1 9.18 43.77 35.18 o -10 10 1 4.74 40.58 33.85 o -8 10 1 4535.63 4513.87 85.84 o -6 10 1 580.44 603.04 24.13 o -4 10 1 693.03 666.40 22.85 o -2 10 1 283.13 274.70 19.46 o 0 10 1 337.54 354.75 17.11 o 2 10 1 1469.80 1503.66 32.24 o 4 10 1 53.72 55.46 15.74 o 6 10 1 63.71 61.35 14.12 o 8 10 1 60.70 81.79 25.07 o 10 10 1 840.30 848.32 42.42 o 12 10 1 87.61 126.69 54.23 o 14 10 1 102.61 34.81 52.59 o 16 10 1 6.21 84.91 81.02 o 18 10 1 33.47 -35.35 71.75 o -19 11 1 221.30 261.21 85.81 o -17 11 1 18.85 72.53 104.83 o -15 11 1 2.14 6.59 52.52 o -13 11 1 557.58 720.12 55.87 o -11 11 1 1039.25 934.35 56.96 o -9 11 1 2031.58 2059.03 74.19 o -7 11 1 186.38 220.05 31.34 o -5 11 1 1225.80 1220.03 35.54 o -3 11 1 425.71 419.48 21.42 o -1 11 1 196.76 206.89 19.57 o 1 11 1 463.20 431.06 20.35 o 3 11 1 1762.62 1773.68 46.27 o 5 11 1 87.81 139.99 35.42 o 7 11 1 887.95 784.68 47.36 o 9 11 1 896.42 932.58 59.63 o 11 11 1 6.31 -3.38 48.70 o 13 11 1 51.57 -54.47 54.47 o 15 11 1 10.36 74.36 60.48 o 17 11 1 5.80 -20.37 67.16 o -18 12 1 588.05 755.38 111.01 o -16 12 1 616.47 530.16 72.72 o -14 12 1 55.68 52.10 49.87 o -12 12 1 112.05 166.08 63.18 o -10 12 1 5.40 -1.90 54.88 o -8 12 1 263.05 222.48 38.78 o -6 12 1 182.80 199.48 33.58 o -4 12 1 427.30 444.44 32.84 o -2 12 1 0.14 1.68 29.71 o 0 12 1 458.73 485.34 30.80 o 2 12 1 13.10 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