#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/62/2236202.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_2236202_Fobs loop_ _publ_author_name 'Tinguiano, Daniel' 'Thiam, Ibrahima Elhadj' 'Dieng, Moussa' 'Gaye, Mohamed' 'Retailleau, Pascal' _publ_section_title ; Dichlorido[2-(pyridin-2-yl)-N-(pyridin-2-ylmethylidene)ethanamine-\k^3^N,N',N'']manganese(II) monohydrate ; _journal_coeditor_code FK2065 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1250 _journal_volume 68 _journal_year 2012 _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 94.009 _cell_angle_gamma 90.000 _cell_length_a 19.1730 _cell_length_b 8.8260 _cell_length_c 18.0880 _exptl_crystal_F_000 1432.00 _reflns_d_resolution_high 0.8316 _[local]_cod_data_source_file fk2065Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CrystalBuilderInfo $monoclinic $C 2/c $? $brown $' _shelx_refln_list_code 4 _shelx_f_calc_maximum 289.18 _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 0 187.50 100.20 16.43 o 6 0 0 129.50 31.66 15.63 o 8 0 0 7240.60 6133.22 158.72 o 10 0 0 3883.39 4137.58 122.25 o 12 0 0 57172.90 57390.98 1183.20 o 14 0 0 1262.83 1385.61 75.35 o 16 0 0 3415.38 3556.80 135.88 o 18 0 0 1497.23 1381.20 94.19 o 20 0 0 3412.44 3732.36 201.21 o 22 0 0 86.88 84.17 99.80 o 3 1 0 22416.47 22606.41 299.57 o 5 1 0 2386.88 2818.86 46.24 o 7 1 0 788.02 808.90 18.04 o 9 1 0 5374.83 5587.61 107.37 o 11 1 0 13800.42 12925.29 315.05 o 13 1 0 2066.45 2098.04 61.64 o 15 1 0 2419.32 2449.84 81.36 o 17 1 0 224.98 263.66 54.91 o 19 1 0 635.14 718.19 143.69 o 21 1 0 5.62 -32.54 57.64 o 0 2 0 6324.21 5553.77 159.78 o 2 2 0 11250.58 11568.30 219.22 o 4 2 0 5628.85 5686.49 91.35 o 6 2 0 14.49 13.35 10.33 o 8 2 0 8927.54 8930.27 171.01 o 10 2 0 716.90 836.62 26.96 o 12 2 0 6590.44 6588.53 106.87 o 14 2 0 58.26 70.16 16.28 o 16 2 0 244.22 208.42 19.01 o 18 2 0 9.04 4.99 32.69 o 20 2 0 235.48 366.51 61.61 o 22 2 0 56.13 92.58 62.20 o 1 3 0 7205.59 9277.04 399.74 o 3 3 0 52110.77 51607.42 1647.61 o 5 3 0 5759.18 5345.61 95.73 o 7 3 0 521.90 692.60 38.92 o 9 3 0 4627.39 4800.30 90.02 o 11 3 0 724.08 733.13 24.13 o 13 3 0 438.36 468.35 24.52 o 15 3 0 779.01 715.63 44.83 o 17 3 0 677.76 599.89 32.81 o 19 3 0 1259.74 1158.27 81.95 o 21 3 0 142.93 153.49 56.76 o 0 4 0 8776.56 8067.01 245.22 o 2 4 0 2404.86 2417.44 80.85 o 4 4 0 4269.60 4707.63 114.84 o 6 4 0 2109.54 2154.98 50.80 o 8 4 0 32.65 20.80 16.25 o 10 4 0 2053.55 2088.41 71.65 o 12 4 0 4.94 -8.41 18.84 o 14 4 0 4.85 3.97 38.88 o 16 4 0 32.60 39.92 19.96 o 18 4 0 1743.60 1627.28 62.53 o 20 4 0 89.98 170.87 114.23 o 1 5 0 263.75 195.41 26.60 o 3 5 0 1089.84 1361.09 59.04 o 5 5 0 7658.20 8152.69 144.01 o 7 5 0 3562.82 3815.60 81.39 o 9 5 0 555.43 581.88 31.70 o 11 5 0 2948.49 3017.85 71.13 o 13 5 0 4.93 -10.97 24.77 o 15 5 0 167.30 149.35 31.63 o 17 5 0 452.86 398.24 42.46 o 19 5 0 228.96 170.38 88.58 o 0 6 0 2480.90 2650.59 126.55 o 2 6 0 1.83 29.00 33.03 o 4 6 0 5837.50 5945.11 134.36 o 6 6 0 19054.19 20522.81 340.72 o 8 6 0 4055.36 4079.53 90.39 o 10 6 0 1187.31 1203.57 49.31 o 12 6 0 5313.48 5549.81 197.57 o 14 6 0 1838.81 1824.86 97.54 o 16 6 0 4.10 40.42 32.57 o 18 6 0 885.20 735.74 116.24 o 1 7 0 769.21 780.33 77.06 o 3 7 0 121.13 100.35 41.67 o 5 7 0 3862.87 3729.22 114.89 o 7 7 0 1952.62 2010.62 124.69 o 9 7 0 142.45 49.84 35.75 o 11 7 0 1417.50 1437.36 58.73 o 13 7 0 553.76 476.23 44.76 o 15 7 0 41.05 55.23 40.06 o 17 7 0 242.96 287.53 71.44 o 0 8 0 1768.30 2147.63 236.68 o 2 8 0 92.73 169.28 45.19 o 4 8 0 444.19 392.50 51.91 o 6 8 0 4205.30 4117.49 121.93 o 8 8 0 91.05 16.86 37.03 o 10 8 0 2.86 3.26 64.22 o 12 8 0 155.72 156.56 69.43 o 14 8 0 4.86 70.40 61.68 o 1 9 0 849.43 736.37 107.75 o 3 9 0 130.09 99.10 65.43 o 5 9 0 271.24 352.39 58.58 o 7 9 0 145.37 76.10 53.87 o 9 9 0 50.36 39.61 84.00 o 11 9 0 1.21 15.06 102.01 o 0 10 0 204.07 348.71 165.54 o 2 10 0 58.87 -60.24 70.43 o 4 10 0 492.81 341.67 81.01 o 6 10 0 1391.72 1459.71 248.50 o -21 1 1 6.03 -11.31 35.04 o -19 1 1 38.01 -3.63 30.90 o -17 1 1 222.00 182.05 46.49 o -15 1 1 45.81 68.14 32.06 o -13 1 1 724.41 840.00 43.87 o -11 1 1 1094.17 915.86 52.71 o -9 1 1 7507.16 6798.47 180.04 o -7 1 1 3637.13 3339.07 152.70 o -5 1 1 14064.42 13009.89 173.22 o -3 1 1 29852.19 10280.26 9301.67 o 3 1 1 2827.92 3235.66 66.17 o 5 1 1 6458.47 7365.25 100.89 o 7 1 1 1009.55 1174.41 25.85 o 9 1 1 10425.60 10115.10 126.41 o 11 1 1 4048.41 3592.43 118.25 o 13 1 1 72.16 90.93 32.40 o 15 1 1 151.49 139.28 37.83 o 17 1 1 45.64 15.81 44.09 o 19 1 1 52.91 74.07 79.76 o 21 1 1 26.99 38.54 53.16 o -22 2 1 30.35 46.35 59.96 o -20 2 1 1422.40 1630.76 95.30 o -18 2 1 8.54 -3.98 52.11 o -16 2 1 5.43 -35.52 38.15 o -14 2 1 5.40 -37.36 78.16 o -12 2 1 572.62 563.47 18.51 o -10 2 1 22365.68 22888.72 382.23 o -8 2 1 27014.89 25628.18 305.30 o -6 2 1 1088.11 978.78 29.04 o -4 2 1 10.74 24.35 8.48 o -2 2 1 3692.56 3734.46 73.68 o 0 2 1 95.20 40.38 11.91 o 2 2 1 11856.27 11915.46 227.77 o 4 2 1 4548.26 3705.30 60.17 o 6 2 1 4865.28 4929.58 71.72 o 8 2 1 13999.22 13957.19 474.54 o 10 2 1 11909.32 12333.42 166.71 o 12 2 1 3119.65 3233.50 55.43 o 14 2 1 1113.67 1136.38 62.36 o 16 2 1 586.71 598.77 38.35 o 18 2 1 1169.64 1205.60 68.65 o 20 2 1 1903.26 1943.73 125.25 o 22 2 1 1036.60 1245.28 106.74 o -21 3 1 2417.43 2554.61 133.53 o -19 3 1 621.93 579.31 75.33 o -17 3 1 16.14 43.18 30.27 o -15 3 1 1068.87 1087.66 61.84 o -13 3 1 3981.03 4164.25 82.53 o -11 3 1 1074.65 1058.50 36.95 o -9 3 1 35005.36 35333.90 454.22 o -7 3 1 5109.89 5352.12 101.01 o -5 3 1 429.00 489.81 77.06 o -3 3 1 10306.80 10114.35 179.95 o -1 3 1 45962.80 44305.68 2152.21 o 1 3 1 2191.18 2416.72 260.33 o 3 3 1 29712.37 28939.02 523.57 o 5 3 1 8893.77 8789.96 155.94 o 7 3 1 168.48 286.43 25.18 o 9 3 1 3825.62 4031.60 95.81 o 11 3 1 14936.27 14689.36 197.82 o 13 3 1 1099.73 1180.93 34.07 o 15 3 1 3476.85 3672.07 106.39 o 17 3 1 261.07 285.29 27.45 o 19 3 1 189.08 127.71 52.49 o 21 3 1 259.66 231.55 82.23 o -20 4 1 548.00 597.08 72.95 o -18 4 1 30.48 59.37 38.32 o -16 4 1 56.86 1.95 18.46 o -14 4 1 5654.59 6038.63 126.84 o -12 4 1 5481.09 5392.19 93.73 o -10 4 1 64.49 23.54 25.44 o -8 4 1 2508.64 2462.33 72.59 o -6 4 1 698.36 647.51 25.72 o -4 4 1 7.92 172.48 415.90 o -2 4 1 37424.28 37121.07 679.28 o 0 4 1 1848.40 1772.54 162.85 o 2 4 1 39263.33 43782.71 4080.95 o 4 4 1 9323.10 8961.72 188.42 o 6 4 1 724.29 833.30 43.79 o 8 4 1 80.00 66.82 21.23 o 10 4 1 2768.67 2926.20 80.46 o 12 4 1 1.31 11.94 18.98 o 14 4 1 8643.90 9213.90 147.28 o 16 4 1 206.63 205.92 31.03 o 18 4 1 32.99 88.20 52.82 o 20 4 1 2.37 -31.78 57.92 o -19 5 1 3.14 -43.26 48.68 o -17 5 1 105.50 140.86 30.84 o -15 5 1 1308.48 1190.77 50.71 o -13 5 1 5565.52 6003.00 176.51 o -11 5 1 1054.35 1205.78 42.18 o -9 5 1 782.73 716.88 55.77 o -7 5 1 2379.01 2324.54 58.52 o -5 5 1 1521.10 1373.65 58.87 o -3 5 1 2756.31 2742.69 95.55 o -1 5 1 19785.03 21065.34 408.43 o 1 5 1 193.46 296.86 30.32 o 3 5 1 4540.52 4703.75 141.45 o 5 5 1 199.59 173.56 26.96 o 7 5 1 1087.58 1003.98 37.02 o 9 5 1 254.89 199.90 40.93 o 11 5 1 4286.99 4450.91 101.44 o 13 5 1 2926.73 3195.65 77.33 o 15 5 1 1922.88 1893.41 84.51 o 17 5 1 266.59 267.79 60.52 o 19 5 1 229.89 74.84 67.81 o -18 6 1 621.49 595.35 139.28 o -16 6 1 3.12 39.94 37.59 o -14 6 1 914.77 870.55 54.09 o -12 6 1 2189.87 2264.96 125.89 o -10 6 1 4.61 -24.01 24.01 o -8 6 1 2202.43 2183.68 96.92 o -6 6 1 6780.94 7468.48 152.90 o -4 6 1 89.32 167.79 33.42 o -2 6 1 1054.96 1104.26 66.02 o 0 6 1 1594.54 1841.76 71.75 o 2 6 1 2834.38 2786.17 96.70 o 4 6 1 625.43 572.04 36.38 o 6 6 1 932.45 934.63 60.05 o 8 6 1 2316.73 2395.56 75.06 o 10 6 1 194.51 247.54 29.77 o 12 6 1 109.72 85.51 25.99 o 14 6 1 2786.39 2873.10 145.09 o 16 6 1 10.19 -12.96 35.25 o 18 6 1 0.97 63.67 72.05 o -17 7 1 29.24 40.65 70.81 o -15 7 1 2160.56 2136.27 86.13 o -13 7 1 310.66 254.98 40.46 o -11 7 1 339.06 288.73 34.45 o -9 7 1 806.35 810.66 44.11 o -7 7 1 81.71 74.58 24.14 o -5 7 1 1384.94 1330.60 59.46 o -3 7 1 4017.60 4058.67 112.48 o -1 7 1 4.40 17.19 27.01 o 1 7 1 10.45 -18.82 32.90 o 3 7 1 14.87 30.93 34.75 o 5 7 1 8633.90 9062.97 221.69 o 7 7 1 224.97 231.78 44.66 o 9 7 1 142.80 77.00 42.35 o 11 7 1 108.00 35.68 33.25 o 13 7 1 2.94 14.27 36.11 o 15 7 1 264.02 221.16 45.21 o 17 7 1 1350.02 1087.80 162.73 o -14 8 1 1394.17 1236.93 91.41 o -12 8 1 525.51 550.70 60.88 o -10 8 1 854.78 843.71 61.40 o -8 8 1 18.72 52.21 34.25 o -6 8 1 530.85 455.57 52.76 o -4 8 1 7785.22 7784.36 217.30 o -2 8 1 3190.26 3540.19 133.65 o 0 8 1 44.43 152.78 44.86 o 2 8 1 2.31 11.62 39.98 o 4 8 1 2421.57 2590.83 109.97 o 6 8 1 236.58 204.16 34.33 o 8 8 1 2653.76 2986.86 102.06 o 10 8 1 10.69 17.11 71.68 o 12 8 1 749.01 815.83 155.44 o 14 8 1 495.42 488.79 85.64 o -11 9 1 118.08 183.48 85.48 o -9 9 1 527.55 520.32 59.44 o -7 9 1 1720.07 1691.37 126.11 o -5 9 1 477.20 477.82 70.58 o -3 9 1 4308.42 4788.92 186.55 o -1 9 1 359.48 273.86 76.01 o 1 9 1 7.40 -71.64 88.18 o 3 9 1 2485.20 2360.16 151.87 o 5 9 1 3224.66 3549.85 133.89 o 7 9 1 236.57 196.37 79.46 o 9 9 1 1270.52 1088.76 105.29 o 11 9 1 1.53 2.80 82.80 o -6 10 1 596.27 623.87 97.48 o -4 10 1 407.32 208.08 105.07 o -2 10 1 541.92 549.99 95.30 o 0 10 1 60.19 -18.63 178.96 o 2 10 1 40.72 74.34 59.72 o 4 10 1 186.95 99.00 75.25 o 6 10 1 29.26 319.19 126.88 o -22 0 2 39.80 8.02 80.96 o -20 0 2 1093.51 1130.29 110.62 o -18 0 2 2947.54 2875.42 129.06 o -16 0 2 5106.33 5018.96 170.34 o -14 0 2 6189.21 6212.58 179.56 o -12 0 2 159.06 128.26 31.66 o -10 0 2 7527.90 7175.33 225.26 o -8 0 2 0.74 19.09 26.65 o -6 0 2 3995.42 4510.25 91.38 o -4 0 2 38621.82 36171.51 615.35 o -2 0 2 24.12 -4.81 22.04 o 2 0 2 11714.06 14338.59 814.85 o 4 0 2 2341.76 2466.55 65.93 o 6 0 2 3887.35 4083.07 71.69 o 8 0 2 333.92 250.71 40.48 o 10 0 2 1859.85 2025.85 78.96 o 12 0 2 17923.02 18372.79 428.87 o 14 0 2 6822.33 6485.13 244.90 o 16 0 2 6.32 -12.02 48.50 o 18 0 2 46.81 96.19 72.15 o 20 0 2 3.14 272.95 135.88 o 22 0 2 375.83 343.90 101.00 o -21 1 2 397.72 400.61 69.28 o -19 1 2 2544.30 2856.80 121.98 o -17 1 2 1461.23 1614.30 91.99 o -15 1 2 2356.57 2382.24 75.57 o -13 1 2 433.60 304.80 54.11 o -11 1 2 7902.11 7724.93 177.25 o -9 1 2 4949.89 4351.06 76.13 o -7 1 2 17124.86 16067.48 211.45 o -5 1 2 1585.58 1760.67 44.23 o -3 1 2 20697.93 18284.25 267.28 o -1 1 2 20404.73 11065.60 2505.69 o 3 1 2 38651.30 37719.54 1483.27 o 5 1 2 9145.67 8075.65 112.89 o 7 1 2 317.05 399.46 14.96 o 9 1 2 1577.98 1808.53 48.81 o 11 1 2 3307.44 3454.25 100.55 o 13 1 2 13598.93 13810.13 428.39 o 15 1 2 1737.41 1822.45 81.16 o 17 1 2 2278.01 2264.54 83.97 o 19 1 2 142.45 169.85 51.21 o 21 1 2 193.02 205.57 68.02 o -22 2 2 1462.44 1402.43 105.79 o -20 2 2 203.17 148.99 55.52 o -18 2 2 272.18 162.27 42.63 o -16 2 2 261.70 267.39 24.31 o -14 2 2 113.90 110.80 21.47 o -12 2 2 6242.08 6533.65 121.84 o -10 2 2 15728.59 15751.87 201.20 o -8 2 2 1612.78 1527.94 31.60 o -6 2 2 7392.70 7009.52 119.35 o -4 2 2 865.34 871.01 57.27 o -2 2 2 4919.45 4153.00 66.19 o 0 2 2 5320.75 5604.48 115.44 o 2 2 2 28003.02 32413.85 3449.38 o 4 2 2 30595.75 31994.49 1014.70 o 6 2 2 14728.96 17177.08 507.59 o 8 2 2 12005.76 14025.33 1462.68 o 10 2 2 6761.04 6890.35 101.80 o 12 2 2 1193.93 1174.52 55.19 o 14 2 2 3215.32 3043.69 90.96 o 16 2 2 3380.12 3419.56 76.58 o 18 2 2 928.08 846.97 63.39 o 20 2 2 79.39 39.31 52.68 o 22 2 2 107.21 106.52 64.01 o -21 3 2 273.51 303.44 94.59 o -19 3 2 539.77 445.58 34.61 o -17 3 2 472.44 416.36 31.10 o -15 3 2 883.92 821.17 28.47 o -13 3 2 76.57 106.84 17.60 o -11 3 2 21.04 -4.06 15.55 o -9 3 2 119.18 124.96 15.30 o -7 3 2 1505.54 1472.14 33.85 o -5 3 2 5162.12 5205.01 84.68 o -3 3 2 1907.28 1502.77 43.39 o -1 3 2 3279.38 2741.99 71.92 o 1 3 2 5434.26 5858.45 444.59 o 3 3 2 8808.14 9288.53 239.10 o 5 3 2 9229.22 9288.20 174.97 o 7 3 2 146.07 248.66 22.62 o 9 3 2 1464.27 1459.81 44.07 o 11 3 2 530.45 551.28 22.24 o 13 3 2 80.35 86.76 17.76 o 15 3 2 2103.97 2060.52 70.70 o 17 3 2 43.95 14.41 22.98 o 19 3 2 537.16 408.81 26.34 o 21 3 2 205.10 269.13 156.52 o -20 4 2 484.01 535.86 220.05 o -18 4 2 407.20 354.81 22.35 o -16 4 2 1987.36 2174.81 63.27 o -14 4 2 1269.11 1288.81 45.37 o -12 4 2 1313.89 1312.52 43.85 o -10 4 2 87.33 69.80 19.67 o -8 4 2 360.08 511.42 31.53 o -6 4 2 365.34 363.99 24.05 o -4 4 2 9793.47 9522.97 400.05 o -2 4 2 3438.49 3382.83 89.69 o 0 4 2 21985.99 20206.76 393.29 o 2 4 2 6342.85 7607.81 729.28 o 4 4 2 7164.01 7673.52 147.66 o 6 4 2 550.17 670.00 52.07 o 8 4 2 623.72 604.96 34.36 o 10 4 2 7294.33 8028.14 141.84 o 12 4 2 2027.45 2150.68 91.23 o 14 4 2 1695.91 1779.07 86.26 o 16 4 2 865.65 806.58 41.65 o 18 4 2 504.94 446.87 40.51 o 20 4 2 90.76 29.88 64.88 o -19 5 2 0.70 -54.65 54.65 o -17 5 2 5.08 -23.46 29.46 o -15 5 2 62.52 55.45 33.44 o -13 5 2 1143.15 1129.09 45.23 o -11 5 2 4995.68 5125.53 102.89 o -9 5 2 2691.05 2832.63 65.38 o -7 5 2 109.01 84.64 20.92 o -5 5 2 8736.87 8702.83 338.44 o -3 5 2 3816.73 4186.63 684.68 o -1 5 2 8823.40 9241.71 207.98 o 1 5 2 2736.60 2834.18 261.09 o 3 5 2 1040.62 1289.11 118.65 o 5 5 2 4894.54 5313.80 257.44 o 7 5 2 16660.59 17386.68 277.36 o 9 5 2 690.26 725.61 34.89 o 11 5 2 928.40 906.05 49.52 o 13 5 2 6.53 -24.81 24.81 o 15 5 2 424.60 473.26 46.54 o 17 5 2 597.86 599.80 48.77 o 19 5 2 1000.22 883.78 109.87 o -18 6 2 149.54 117.31 84.91 o -16 6 2 91.28 -28.13 50.97 o -14 6 2 95.68 79.06 32.86 o -12 6 2 2602.00 2634.29 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