#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:55:59 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181124 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/03/2220386.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_2220386_Fobs loop_ _publ_author_name 'M. Boghaei, Davar' 'Najafpour, Mohammad Mahdi' 'McKee, Vickie' _publ_section_title ; 2-[Bis(5-chloro-2-pyridylamino)methyl]pyridine monohydrate ; _journal_coeditor_code WN2287 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2428 _journal_volume 64 _journal_year 2008 _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 124.778 _cell_angle_gamma 90.000 _cell_length_a 34.4136 _cell_length_b 4.4337 _cell_length_c 26.2360 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file wn2287Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Mahdi18 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 377.15 _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 3632.33 3670.74 60.08 o 6 0 0 35598.01 35051.24 468.42 o 8 0 0 587.39 554.60 27.59 o 10 0 0 2717.44 2671.55 74.43 o 12 0 0 502.09 590.05 32.32 o 14 0 0 26049.20 25948.85 377.44 o 16 0 0 31062.85 31216.06 451.29 o 18 0 0 12391.40 11944.45 207.45 o 20 0 0 4243.20 4291.54 107.39 o 22 0 0 350.72 230.02 36.66 o 24 0 0 1003.43 956.73 57.36 o 26 0 0 185.45 177.90 58.41 o 28 0 0 927.29 1038.12 87.60 o 30 0 0 592.93 742.83 80.93 o 32 0 0 8.26 -8.37 38.46 o 34 0 0 11.64 32.17 44.90 o 36 0 0 665.94 708.90 93.40 o 1 1 0 5358.41 4948.19 63.99 o 3 1 0 29316.95 29139.49 305.43 o 5 1 0 1166.82 1075.49 24.74 o 7 1 0 1600.44 1603.42 31.78 o 9 1 0 64.19 89.62 16.68 o 11 1 0 7758.95 7884.79 97.21 o 13 1 0 2431.92 2394.76 45.99 o 15 1 0 429.86 400.86 25.69 o 17 1 0 1121.32 1156.56 35.99 o 19 1 0 861.71 873.37 34.61 o 21 1 0 2713.66 2648.89 73.46 o 23 1 0 3004.74 2853.66 74.44 o 25 1 0 253.11 267.96 30.95 o 27 1 0 486.79 383.24 56.30 o 29 1 0 473.80 493.46 43.51 o 31 1 0 39.54 85.64 28.57 o 33 1 0 282.35 351.35 46.29 o 35 1 0 493.23 656.30 76.56 o 0 2 0 13609.31 12303.32 194.38 o 2 2 0 17626.75 16021.71 172.08 o 4 2 0 319.00 260.90 17.52 o 6 2 0 2439.30 2418.85 44.96 o 8 2 0 2693.10 2594.62 54.62 o 10 2 0 1576.47 1612.50 49.96 o 12 2 0 0.74 -11.61 11.61 o 14 2 0 8784.32 8488.77 121.78 o 16 2 0 5717.49 5462.51 98.57 o 18 2 0 18.09 8.90 18.08 o 20 2 0 294.44 283.90 32.57 o 22 2 0 767.52 686.57 46.64 o 24 2 0 66.90 39.85 25.76 o 26 2 0 304.47 262.43 37.24 o 28 2 0 273.51 283.41 76.93 o 30 2 0 1.53 11.31 27.52 o 32 2 0 164.06 111.44 36.92 o 34 2 0 20.44 10.92 38.90 o 1 3 0 1759.54 1766.98 44.57 o 3 3 0 965.88 949.37 34.74 o 5 3 0 421.07 508.58 49.74 o 7 3 0 2255.11 2369.85 61.08 o 9 3 0 1000.31 955.70 41.96 o 11 3 0 3534.15 3484.09 97.69 o 13 3 0 522.70 499.78 42.21 o 15 3 0 748.95 776.24 50.63 o 17 3 0 237.62 243.95 35.01 o 19 3 0 657.62 559.33 53.53 o 21 3 0 120.98 131.44 30.34 o 23 3 0 347.42 316.02 41.75 o 25 3 0 243.34 394.06 46.07 o 27 3 0 33.13 67.86 31.42 o 29 3 0 137.45 140.26 38.04 o 31 3 0 107.85 195.88 43.93 o 0 4 0 1273.84 1303.16 88.63 o 2 4 0 1463.23 1382.61 64.58 o 4 4 0 524.98 546.09 39.36 o 6 4 0 747.74 776.00 45.18 o 8 4 0 1388.49 1442.51 57.86 o 10 4 0 94.83 111.15 29.13 o 12 4 0 67.08 34.32 25.50 o 14 4 0 13.86 18.71 27.40 o 16 4 0 3945.62 4055.18 116.02 o 18 4 0 701.42 785.15 60.23 o 20 4 0 163.24 272.11 42.04 o 22 4 0 163.63 89.59 35.08 o 24 4 0 0.03 3.11 29.94 o 26 4 0 0.29 -19.06 30.89 o 1 5 0 1.33 -9.01 25.66 o 3 5 0 141.78 150.63 39.83 o 5 5 0 961.42 1003.37 79.49 o 7 5 0 6.03 12.86 32.17 o 9 5 0 18.13 95.02 38.41 o 11 5 0 6.07 23.12 33.43 o 13 5 0 1202.27 1054.31 139.75 o 15 5 0 367.31 260.04 50.76 o 17 5 0 83.49 104.38 44.57 o -35 1 1 6.37 39.35 36.23 o -33 1 1 277.36 314.65 45.11 o -31 1 1 322.93 364.73 44.04 o -29 1 1 357.47 439.93 40.57 o -27 1 1 1499.02 1530.46 60.55 o -25 1 1 989.66 1051.95 70.03 o -23 1 1 6769.27 6776.10 120.32 o -21 1 1 1163.87 1210.81 41.03 o -19 1 1 274.24 261.15 21.81 o -17 1 1 1594.68 1485.07 39.77 o -15 1 1 108.00 145.83 17.74 o -13 1 1 10679.19 11305.68 131.67 o -11 1 1 8252.95 7881.02 101.00 o -9 1 1 942.05 1071.10 28.01 o -7 1 1 16189.75 15858.40 163.71 o -5 1 1 18923.71 18901.52 188.70 o -3 1 1 61362.50 60549.15 562.93 o -1 1 1 6500.95 6678.59 90.77 o 1 1 1 10015.91 9653.88 101.74 o 3 1 1 2080.76 1750.56 29.49 o 5 1 1 41507.02 41770.33 396.89 o 7 1 1 1238.09 1246.08 27.70 o 9 1 1 85.09 81.41 11.79 o 11 1 1 1025.62 1045.75 32.00 o 13 1 1 9528.95 8999.85 126.96 o 15 1 1 10019.48 9414.30 149.69 o 17 1 1 8874.63 8369.93 112.47 o 19 1 1 6169.65 5843.92 105.36 o 21 1 1 1885.54 1790.69 58.24 o 23 1 1 1394.32 1449.26 67.39 o 25 1 1 1704.79 1824.05 63.96 o 27 1 1 1195.82 1200.74 65.88 o 29 1 1 727.58 757.13 52.06 o 31 1 1 885.45 1001.94 67.69 o 33 1 1 1209.35 1500.14 120.77 o 35 1 1 183.37 184.35 51.15 o -34 2 1 8.92 7.78 35.90 o -32 2 1 58.65 23.98 30.06 o -30 2 1 75.09 128.01 34.85 o -28 2 1 82.21 106.55 40.60 o -26 2 1 973.48 934.58 59.42 o -24 2 1 77.70 67.75 22.37 o -22 2 1 283.87 288.23 30.88 o -20 2 1 404.52 365.25 33.56 o -18 2 1 169.86 140.73 22.63 o -16 2 1 751.75 712.97 31.19 o -14 2 1 860.45 783.28 30.95 o -12 2 1 7.42 7.16 12.74 o -10 2 1 53.30 52.20 13.70 o -8 2 1 3384.18 3433.30 70.20 o -6 2 1 3002.66 2882.19 52.68 o -4 2 1 207.33 255.29 17.50 o -2 2 1 930.49 943.42 27.82 o 0 2 1 265.82 220.29 16.39 o 2 2 1 87.12 67.48 12.80 o 4 2 1 1083.54 1018.39 28.32 o 6 2 1 6358.47 6013.02 80.06 o 8 2 1 7185.03 6989.58 91.22 o 10 2 1 5473.36 5668.00 80.35 o 12 2 1 388.64 529.09 24.80 o 14 2 1 1389.77 1483.85 39.30 o 16 2 1 1801.91 1666.80 52.44 o 18 2 1 796.16 778.80 47.76 o 20 2 1 480.74 503.31 37.92 o 22 2 1 328.02 345.80 39.43 o 24 2 1 139.72 169.75 33.34 o 26 2 1 144.20 114.87 31.57 o 28 2 1 95.49 130.36 34.20 o 30 2 1 77.05 23.99 31.70 o 32 2 1 1.18 8.94 30.16 o -31 3 1 559.91 627.32 64.28 o -29 3 1 235.17 255.21 42.71 o -27 3 1 1393.32 1445.20 77.14 o -25 3 1 560.50 585.01 53.91 o -23 3 1 1287.85 1214.45 67.60 o -21 3 1 869.77 926.03 59.23 o -19 3 1 1449.00 1356.08 65.80 o -17 3 1 1781.18 1649.49 68.52 o -15 3 1 3.69 -8.04 19.35 o -13 3 1 9466.94 8854.86 163.76 o -11 3 1 495.25 467.60 32.78 o -9 3 1 137.23 140.52 22.37 o -7 3 1 548.56 638.35 29.82 o -5 3 1 48.73 27.07 14.58 o -3 3 1 3774.27 3973.88 69.67 o -1 3 1 5979.45 5803.73 87.93 o 1 3 1 2814.89 2433.72 65.19 o 3 3 1 0.58 -6.02 13.06 o 5 3 1 365.01 320.71 28.10 o 7 3 1 1264.32 1226.55 46.18 o 9 3 1 1722.12 1712.29 52.68 o 11 3 1 698.25 765.07 48.29 o 13 3 1 13388.86 12244.90 227.41 o 15 3 1 2782.41 2787.49 86.28 o 17 3 1 505.53 551.03 55.43 o 19 3 1 2249.39 2244.45 94.80 o 21 3 1 317.05 334.74 41.70 o 23 3 1 0.10 -14.30 24.46 o 25 3 1 48.43 62.91 38.99 o 27 3 1 0.51 47.41 30.44 o 29 3 1 1163.53 1318.48 78.71 o -26 4 1 542.08 518.15 57.20 o -24 4 1 243.82 224.25 70.60 o -22 4 1 141.95 124.22 43.84 o -20 4 1 3.83 18.19 31.63 o -18 4 1 183.04 150.33 35.52 o -16 4 1 106.56 143.66 34.35 o -14 4 1 0.73 -7.13 26.06 o -12 4 1 294.63 254.04 48.47 o -10 4 1 363.62 367.07 41.57 o -8 4 1 1239.21 1328.53 55.41 o -6 4 1 2575.96 2487.07 91.81 o -4 4 1 39.02 55.15 35.62 o -2 4 1 500.07 542.24 46.72 o 0 4 1 59.01 32.31 25.45 o 2 4 1 2.96 11.14 19.84 o 4 4 1 17.25 -4.25 18.96 o 6 4 1 97.82 124.46 26.68 o 8 4 1 408.61 444.36 51.08 o 10 4 1 12125.83 12123.69 215.42 o 12 4 1 370.42 336.47 40.57 o 14 4 1 4.69 13.26 25.60 o 16 4 1 15.85 21.14 26.43 o 18 4 1 104.01 108.87 31.77 o 20 4 1 80.44 125.42 34.38 o 22 4 1 423.98 556.90 56.54 o 24 4 1 543.63 657.21 72.92 o -17 5 1 57.89 61.93 40.45 o -15 5 1 16.54 2.57 33.53 o -13 5 1 647.46 840.79 100.22 o -11 5 1 141.89 167.60 73.38 o -9 5 1 20.18 26.80 41.87 o -7 5 1 315.64 378.07 63.99 o -5 5 1 378.62 330.10 92.56 o -3 5 1 407.55 452.92 51.16 o -1 5 1 324.72 305.84 55.64 o 1 5 1 479.57 556.01 84.51 o 3 5 1 705.57 777.36 71.63 o 5 5 1 288.81 258.15 48.71 o 7 5 1 5.49 -31.79 33.99 o 9 5 1 8.69 1.94 30.90 o 11 5 1 36.24 74.34 46.43 o 13 5 1 153.38 140.71 44.34 o 15 5 1 594.36 724.80 127.82 o 17 5 1 374.61 405.27 134.04 o -38 0 2 30.81 -8.76 62.79 o -36 0 2 314.63 316.86 103.67 o -34 0 2 20.61 96.42 46.90 o -32 0 2 243.94 262.39 58.17 o -30 0 2 603.81 794.75 124.85 o -28 0 2 2018.70 2051.36 83.66 o -26 0 2 1346.80 1558.12 103.62 o -24 0 2 14195.97 14005.25 475.85 o -22 0 2 1665.00 1614.27 101.02 o -20 0 2 6113.00 5774.73 126.10 o -18 0 2 704.71 863.44 45.14 o -16 0 2 1550.18 1677.59 56.79 o -14 0 2 12393.56 11969.94 193.15 o -12 0 2 2022.65 1868.87 89.53 o -10 0 2 11192.37 10496.62 162.54 o -8 0 2 94043.82 91250.10 1189.22 o -6 0 2 11505.59 11176.48 198.74 o -4 0 2 15942.77 15885.19 218.91 o 0 0 2 6598.14 7104.73 102.28 o 2 0 2 3655.42 3786.24 92.24 o 4 0 2 15877.65 16645.79 340.47 o 6 0 2 29797.00 30697.12 417.75 o 8 0 2 10288.52 10780.28 203.66 o 10 0 2 515.65 341.25 53.79 o 12 0 2 5908.51 6055.82 116.97 o 14 0 2 8765.19 8559.38 155.13 o 16 0 2 162.46 96.49 49.59 o 18 0 2 698.24 573.06 41.16 o 20 0 2 8140.99 7732.08 187.83 o 22 0 2 1760.63 1766.55 71.76 o 24 0 2 4334.80 3971.63 195.67 o 26 0 2 683.33 781.14 77.95 o 28 0 2 270.45 162.68 83.96 o 30 0 2 55.86 21.63 41.73 o 32 0 2 4411.69 4535.56 209.54 o 34 0 2 1428.02 1689.89 125.37 o -37 1 2 36.77 90.32 54.02 o -35 1 2 23.66 -18.49 36.25 o -33 1 2 1.80 -6.25 27.46 o -31 1 2 45.08 48.57 24.95 o -29 1 2 2.10 -19.79 19.79 o -27 1 2 142.79 116.42 25.41 o -25 1 2 2071.28 2000.42 63.36 o -23 1 2 126.01 149.08 21.95 o -21 1 2 678.62 681.53 32.65 o -19 1 2 2355.14 2449.58 53.98 o -17 1 2 1021.02 988.49 33.95 o -15 1 2 62.71 69.79 14.22 o -13 1 2 732.57 839.86 27.86 o -11 1 2 49.48 29.39 11.92 o -9 1 2 9540.92 9916.19 112.07 o -7 1 2 17172.70 17011.60 173.50 o -5 1 2 12352.23 12010.63 125.75 o -3 1 2 114309.59 116325.84 1067.15 o -1 1 2 702.91 631.64 17.88 o 1 1 2 3524.22 3647.00 57.07 o 3 1 2 12396.48 13170.03 168.32 o 5 1 2 19579.98 19520.06 196.48 o 7 1 2 2703.53 2572.55 48.92 o 9 1 2 1471.40 1575.37 40.14 o 11 1 2 219.15 260.42 26.30 o 13 1 2 4607.33 4742.33 83.03 o 15 1 2 592.74 575.45 25.34 o 17 1 2 31.57 14.16 14.03 o 19 1 2 163.40 163.12 28.28 o 21 1 2 170.45 140.52 28.39 o 23 1 2 2759.48 2812.28 75.80 o 25 1 2 18.93 -4.73 20.32 o 27 1 2 12.55 12.11 22.35 o 29 1 2 152.89 147.66 47.63 o 31 1 2 510.30 597.81 72.29 o 33 1 2 181.52 202.78 54.77 o -34 2 2 54.40 77.97 38.61 o -32 2 2 120.91 144.79 41.10 o -30 2 2 641.75 632.88 54.90 o -28 2 2 605.32 817.48 98.21 o -26 2 2 6630.65 6213.39 129.93 o -24 2 2 1660.13 1737.87 77.85 o -22 2 2 4450.83 4263.35 92.39 o -20 2 2 585.79 566.22 36.87 o -18 2 2 0.14 -13.39 13.39 o -16 2 2 14.96 11.83 14.70 o -14 2 2 2626.80 2589.73 53.20 o -12 2 2 3856.52 3843.66 80.32 o -10 2 2 17326.76 16167.45 179.25 o -8 2 2 7203.02 6595.55 88.62 o -6 2 2 3855.91 3712.29 71.31 o -4 2 2 5273.14 5234.35 73.21 o -2 2 2 8572.99 8547.24 140.83 o 0 2 2 2523.76 2710.46 46.70 o 2 2 2 132.68 100.92 12.18 o 4 2 2 2840.87 2895.30 57.54 o 6 2 2 6528.40 6557.69 105.28 o 8 2 2 6932.39 6430.97 109.77 o 10 2 2 3244.83 3322.34 56.05 o 12 2 2 128.36 94.64 15.35 o 14 2 2 1420.68 1348.75 46.49 o 16 2 2 3821.59 3509.88 76.86 o 18 2 2 5583.40 5123.31 99.65 o 20 2 2 17.13 18.19 22.23 o 22 2 2 35.60 104.41 27.36 o 24 2 2 111.48 93.90 29.86 o 26 2 2 1291.94 1375.64 72.63 o 28 2 2 549.85 553.43 54.37 o 30 2 2 661.40 581.24 57.37 o 32 2 2 707.33 679.10 63.21 o -31 3 2 363.80 487.60 64.50 o -29 3 2 23.71 18.09 28.11 o -27 3 2 95.53 132.68 33.77 o -25 3 2 57.26 69.70 28.73 o -23 3 2 0.20 -22.93 22.93 o -21 3 2 758.38 694.71 64.82 o -19 3 2 14.82 -12.71 20.87 o -17 3 2 4682.69 4506.54 110.32 o -15 3 2 1372.80 1378.10 61.33 o -13 3 2 591.67 553.07 36.06 o -11 3 2 1037.30 1097.27 44.86 o -9 3 2 3.32 14.29 14.62 o -7 3 2 680.90 702.66 31.67 o -5 3 2 2872.85 2835.39 58.30 o -3 3 2 166.88 163.10 19.49 o -1 3 2 4474.86 4582.29 75.37 o 1 3 2 677.02 733.99 33.01 o 3 3 2 375.38 343.27 28.44 o 5 3 2 341.09 346.42 28.66 o 7 3 2 641.32 610.46 35.26 o 9 3 2 952.36 1029.90 48.15 o 11 3 2 336.45 362.33 38.32 o 13 3 2 1190.06 1139.48 59.10 o 15 3 2 2853.68 2581.58 88.31 o 17 3 2 117.41 77.33 26.94 o 19 3 2 442.84 481.47 58.07 o 21 3 2 1.68 -8.52 23.89 o 23 3 2 325.10 359.95 44.79 o 25 3 2 33.42 11.25 28.76 o 27 3 2 119.81 101.28 34.18 o 29 3 2 808.06 919.74 95.63 o -26 4 2 1045.40 1241.78 77.95 o -24 4 2 1495.75 1518.55 106.64 o -22 4 2 554.82 608.94 56.28 o -20 4 2 52.63 55.75 28.42 o -18 4 2 877.01 996.35 124.14 o -16 4 2 240.40 212.14 36.87 o -14 4 2 278.67 289.28 39.30 o -12 4 2 122.11 166.85 32.53 o -10 4 2 2143.36 2138.82 67.81 o -8 4 2 972.21 1002.11 49.54 o -6 4 2 1130.94 1135.25 59.77 o -4 4 2 1405.58 1201.31 61.63 o -2 4 2 24.01 25.24 28.99 o 0 4 2 41.89 24.82 22.63 o 2 4 2 72.01 126.05 24.95 o 4 4 2 13.52 39.87 22.31 o 6 4 2 414.52 395.21 41.62 o 8 4 2 472.23 534.98 47.43 o 10 4 2 65.90 87.22 34.02 o 12 4 2 248.78 295.24 39.15 o 14 4 2 253.44 229.45 37.33 o 16 4 2 1343.73 1458.03 76.01 o 18 4 2 38.41 48.32 27.44 o 20 4 2 436.28 434.11 50.50 o 22 4 2 38.50 50.24 31.89 o 24 4 2 173.37 151.17 45.51 o -19 5 2 18.22 53.13 38.98 o -17 5 2 175.95 189.69 46.19 o -15 5 2 527.41 536.47 79.50 o -13 5 2 62.60 44.52 48.02 o -11 5 2 5.15 22.22 32.51 o -9 5 2 95.26 143.12 41.92 o -7 5 2 689.23 732.76 102.85 o -5 5 2 9.61 7.05 26.98 o -3 5 2 31.13 9.18 39.71 o -1 5 2 195.93 241.31 41.94 o 1 5 2 6.38 -13.34 30.58 o 3 5 2 83.08 106.35 38.89 o 5 5 2 471.80 556.81 63.93 o 7 5 2 492.36 466.54 59.64 o 9 5 2 22.93 -24.39 31.34 o 11 5 2 54.50 14.03 36.01 o 13 5 2 41.72 64.73 37.37 o 15 5 2 1.25 13.43 34.71 o -37 1 3 87.90 104.33 62.79 o -35 1 3 102.28 74.02 37.28 o -33 1 3 0.57 8.94 26.01 o -31 1 3 226.02 276.84 35.26 o -29 1 3 11.43 20.94 21.99 o -27 1 3 5.91 -7.09 20.65 o -25 1 3 292.78 272.16 31.06 o -23 1 3 7271.45 7053.13 107.62 o -21 1 3 9337.17 9412.89 126.88 o -19 1 3 506.13 560.37 36.30 o -17 1 3 2230.41 2210.73 49.41 o -15 1 3 1656.71 1600.64 38.89 o -13 1 3 2684.32 2750.43 49.08 o -11 1 3 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