#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224474.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_2224474_Fobs loop_ _publ_author_name 'Wang, Yuan' 'Liu, Zheng' 'Liu, Baoyu' _publ_section_title ; Dichlorido[N'-(3,5-dichloro-2-hydroxybenzylidene)pyridine-4-carbohydrazide-\kN](1,10-phenanthroline-\k^2^N,N')cobalt(II) methanol monosolvate ; _journal_coeditor_code VM2009 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1594 _journal_volume 65 _journal_year 2009 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 20.7973 _cell_length_b 14.1641 _cell_length_c 13.7952 _exptl_crystal_F_000 1956.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file vm2009Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080620b in Pna2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 766.44 _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' 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 5 2 -15 425.81 556.15 136.30 o 6 2 -15 26.43 -48.68 97.36 o 7 2 -15 318.78 377.86 121.09 o 8 2 -15 16.00 -73.63 87.01 o 9 2 -15 98.17 132.04 107.09 o 4 3 -15 186.55 56.59 94.31 o 5 3 -15 164.98 191.06 103.44 o 6 3 -15 232.81 222.70 123.52 o 7 3 -15 73.99 23.73 96.75 o 8 3 -15 96.09 25.56 91.27 o 9 3 -15 40.71 12.17 104.66 o 4 4 -15 5.84 -105.87 70.58 o 5 4 -15 15.71 -38.33 83.36 o 6 4 -15 90.15 41.38 92.49 o 7 4 -15 168.10 58.41 99.18 o 8 4 -15 34.79 -29.21 101.62 o 4 5 -15 40.91 9.74 79.71 o 5 5 -15 38.39 53.55 97.96 o 6 5 -15 37.87 -15.21 90.05 o 4 6 -15 24.31 6.08 69.37 o 4 1 -14 138.05 55.98 88.84 o 5 1 -14 337.92 222.70 104.05 o 6 1 -14 24.20 -16.43 79.10 o 7 1 -14 341.01 299.98 107.70 o 8 1 -14 193.42 203.84 109.53 o 9 1 -14 764.10 819.62 156.38 o 10 1 -14 51.18 -35.29 91.27 o 4 2 -14 36.39 0.00 82.14 o 5 2 -14 310.86 213.58 112.57 o 6 2 -14 49.85 -7.30 88.23 o 7 2 -14 260.66 178.28 98.57 o 8 2 -14 48.58 35.90 90.66 o 9 2 -14 379.96 194.10 103.44 o 10 2 -14 12.03 -54.15 77.89 o 11 2 -14 208.30 202.01 116.22 o 12 2 -14 11.76 -87.62 85.19 o 3 3 -14 148.13 62.67 87.01 o 4 3 -14 6.05 -97.96 71.19 o 5 3 -14 70.73 8.52 94.31 o 6 3 -14 45.79 -69.37 88.84 o 7 3 -14 349.49 337.70 116.22 o 8 3 -14 57.00 37.12 88.23 o 9 3 -14 250.80 212.97 107.09 o 10 3 -14 26.10 -46.85 76.67 o 11 3 -14 47.60 -45.03 91.88 o 12 3 -14 35.91 -9.74 97.96 o 3 4 -14 19.73 55.98 88.23 o 4 4 -14 391.39 433.84 127.17 o 5 4 -14 20.77 45.03 84.58 o 6 4 -14 400.50 307.28 113.79 o 7 4 -14 14.80 -14.60 90.05 o 8 4 -14 3.84 110.74 96.75 o 9 4 -14 11.41 -52.33 82.75 o 10 4 -14 329.39 212.36 108.92 o 11 4 -14 4.17 1.83 87.01 o 3 5 -14 358.32 243.39 104.66 o 4 5 -14 34.01 31.03 81.54 o 5 5 -14 308.55 307.89 121.70 o 6 5 -14 35.98 -63.28 86.40 o 7 5 -14 280.86 433.24 124.74 o 8 5 -14 42.52 24.34 94.31 o 9 5 -14 351.84 170.98 101.62 o 10 5 -14 15.33 41.38 96.14 o 3 6 -14 21.22 -29.21 55.98 o 4 6 -14 10.14 29.82 76.06 o 5 6 -14 93.42 66.93 72.41 o 6 6 -14 19.68 -23.12 85.80 o 7 6 -14 65.43 19.47 89.45 o 8 6 -14 46.34 -77.89 76.06 o 9 6 -14 184.57 82.14 91.88 o 3 7 -14 54.38 9.13 58.41 o 4 7 -14 28.30 4.87 59.02 o 5 7 -14 37.85 31.03 58.41 o 6 7 -14 0.09 -114.09 76.06 o 7 7 -14 25.78 -57.81 97.96 o 3 8 -14 53.41 12.17 59.02 o 4 8 -14 106.78 44.42 59.63 o 5 8 -14 48.54 -9.13 60.85 o 4 0 -13 1074.14 991.82 147.86 o 6 0 -13 550.86 603.61 127.78 o 8 0 -13 340.76 222.70 94.92 o 3 1 -13 269.47 211.14 96.14 o 4 1 -13 710.78 730.17 140.56 o 5 1 -13 18.32 -21.91 87.62 o 6 1 -13 619.85 738.69 133.86 o 7 1 -13 112.13 109.53 91.88 o 8 1 -13 70.47 -9.74 85.80 o 9 1 -13 42.99 55.37 95.53 o 10 1 -13 450.77 302.41 105.87 o 11 1 -13 41.09 -97.96 72.41 o 12 1 -13 24.84 -104.66 76.06 o 13 1 -13 26.62 8.52 90.05 o 14 1 -13 72.12 43.20 94.92 o 15 1 -13 20.95 -30.42 76.67 o 3 2 -13 164.03 63.28 77.28 o 4 2 -13 25.29 -45.64 82.75 o 5 2 -13 641.09 556.15 135.08 o 6 2 -13 25.98 -1.22 84.58 o 7 2 -13 757.37 772.16 145.43 o 8 2 -13 5.08 -55.37 68.76 o 10 2 -13 34.96 69.97 79.10 o 11 2 -13 223.40 87.01 101.62 o 12 2 -13 49.34 -48.07 83.97 o 13 2 -13 102.42 1.22 94.92 o 14 2 -13 17.50 1.22 92.49 o 2 3 -13 648.06 532.42 127.17 o 3 3 -13 18.12 -79.10 71.80 o 4 3 -13 895.57 784.33 141.78 o 5 3 -13 451.43 374.21 115.00 o 6 3 -13 889.76 878.64 149.08 o 7 3 -13 25.93 59.02 87.62 o 8 3 -13 247.36 293.29 115.61 o 9 3 -13 287.92 257.39 102.83 o 10 3 -13 360.18 246.43 102.83 o 11 3 -13 103.58 29.21 91.27 o 12 3 -13 27.87 58.41 93.71 o 13 3 -13 160.83 164.90 96.14 o 14 3 -13 25.66 -8.52 88.23 o 2 4 -13 481.98 535.46 136.91 o 3 4 -13 79.78 -52.94 75.45 o 4 4 -13 430.64 455.75 129.00 o 5 4 -13 272.35 89.45 108.31 o 6 4 -13 266.26 157.60 102.83 o 7 4 -13 351.69 307.89 112.57 o 8 4 -13 207.54 242.17 106.48 o 9 4 -13 168.78 99.79 104.05 o 10 4 -13 173.93 105.27 90.05 o 11 4 -13 75.43 -58.41 78.49 o 12 4 -13 99.29 27.99 81.54 o 13 4 -13 4.50 -47.46 85.80 o 2 5 -13 1182.66 955.31 155.16 o 3 5 -13 6.85 51.11 85.19 o 4 5 -13 496.09 411.33 118.04 o 5 5 -13 100.66 49.90 96.14 o 6 5 -13 217.09 104.05 97.96 o 7 5 -13 66.18 18.25 91.88 o 8 5 -13 3.45 -42.59 76.06 o 9 5 -13 41.40 -13.39 77.89 o 10 5 -13 97.08 29.21 86.40 o 11 5 -13 14.02 -96.75 64.50 o 12 5 -13 26.97 -62.06 79.10 o 13 5 -13 22.95 18.25 88.84 o 2 6 -13 12.49 55.98 73.63 o 3 6 -13 256.93 166.72 90.05 o 4 6 -13 71.51 1.22 67.54 o 5 6 -13 314.26 183.15 107.70 o 6 6 -13 193.96 170.37 105.87 o 7 6 -13 248.80 80.32 93.71 o 8 6 -13 18.97 -35.29 73.02 o 9 6 -13 258.36 139.34 112.57 o 10 6 -13 102.64 26.77 83.97 o 11 6 -13 175.41 27.99 98.57 o 12 6 -13 58.72 -51.72 74.23 o 2 7 -13 337.54 223.92 87.62 o 3 7 -13 97.32 -8.52 56.59 o 4 7 -13 321.93 259.82 93.10 o 5 7 -13 18.56 7.91 96.75 o 6 7 -13 74.62 38.94 97.96 o 7 7 -13 50.78 -123.22 82.14 o 8 7 -13 19.74 -75.45 78.49 o 9 7 -13 96.75 59.02 94.31 o 10 7 -13 77.82 -45.03 74.84 o 11 7 -13 9.27 -93.71 81.54 o 2 8 -13 8.44 -10.34 48.68 o 3 8 -13 184.07 112.57 68.15 o 4 8 -13 18.69 -4.26 48.07 o 5 8 -13 32.14 -52.94 91.88 o 6 8 -13 57.87 -57.20 96.14 o 7 8 -13 9.10 10.34 97.36 o 8 8 -13 90.50 4.26 97.36 o 9 8 -13 15.27 40.77 96.14 o 2 9 -13 216.66 69.97 60.85 o 3 9 -13 7.65 31.64 57.20 o 4 9 -13 90.99 0.61 43.81 o 5 9 -13 37.74 35.90 100.40 o 6 9 -13 130.49 73.63 102.83 o 7 9 -13 28.70 -43.20 97.96 o 3 10 -13 64.33 10.95 46.24 o 4 0 -12 1393.48 1566.83 142.38 o 6 0 -12 2628.27 2629.23 166.72 o 8 0 -12 1660.77 1780.40 145.43 o 10 0 -12 999.72 968.09 146.64 o 12 0 -12 1128.68 1275.98 138.12 o 14 0 -12 446.24 231.83 114.39 o 2 1 -12 1678.62 1455.48 131.43 o 3 1 -12 599.82 528.77 115.61 o 4 1 -12 502.66 404.68 74.06 o 5 1 -12 2391.03 2158.21 105.44 o 6 1 -12 311.33 438.78 77.01 o 7 1 -12 788.98 805.81 92.25 o 8 1 -12 124.57 70.28 57.34 o 9 1 -12 1418.46 1382.46 133.86 o 10 1 -12 146.26 83.36 95.53 o 11 1 -12 74.38 71.80 85.80 o 12 1 -12 125.88 48.68 76.67 o 13 1 -12 22.96 -32.86 81.54 o 14 1 -12 47.97 57.81 82.75 o 15 1 -12 72.98 83.36 88.23 o 16 1 -12 276.03 251.30 113.18 o 2 2 -12 68.32 13.99 82.75 o 3 2 -12 35.61 66.32 81.54 o 4 2 -12 0.90 -10.95 73.02 o 5 2 -12 842.09 707.05 131.43 o 6 2 -12 275.41 247.04 98.57 o 7 2 -12 199.71 59.02 90.05 o 8 2 -12 464.78 550.06 119.26 o 9 2 -12 297.92 101.62 88.84 o 10 2 -12 233.42 147.25 99.79 o 11 2 -12 327.04 363.87 111.35 o 12 2 -12 9.93 -60.85 65.11 o 13 2 -12 5.21 -20.69 76.06 o 14 2 -12 107.48 28.60 87.01 o 15 2 -12 134.32 177.07 98.57 o 16 2 -12 110.72 71.19 88.23 o 2 3 -12 588.43 746.60 141.78 o 3 3 -12 318.92 433.84 115.00 o 4 3 -12 1132.30 1094.65 153.94 o 5 3 -12 733.72 1055.10 158.20 o 6 3 -12 384.54 606.65 134.47 o 7 3 -12 168.06 264.69 107.70 o 8 3 -12 64.23 -39.55 71.19 o 9 3 -12 481.13 494.08 120.48 o 10 3 -12 86.00 57.20 79.71 o 11 3 -12 59.67 132.04 97.96 o 12 3 -12 43.02 0.00 82.14 o 13 3 -12 108.00 237.31 112.57 o 14 3 -12 84.54 79.71 87.62 o 15 3 -12 53.69 -37.73 88.23 o 16 3 -12 158.29 59.63 90.66 o 1 4 -12 18.54 7.91 82.75 o 2 4 -12 51.20 -1.22 74.84 o 3 4 -12 681.45 607.26 136.30 o 4 4 -12 1027.75 1094.65 157.60 o 5 4 -12 133.98 207.49 97.36 o 6 4 -12 2059.81 1993.98 168.55 o 7 4 -12 28.03 183.76 96.14 o 8 4 -12 1292.15 1289.36 140.56 o 9 4 -12 6.98 15.21 74.23 o 10 4 -12 239.12 226.35 96.14 o 11 4 -12 14.63 -47.46 66.93 o 12 4 -12 383.92 273.21 107.09 o 13 4 -12 4.89 -99.79 77.89 o 14 4 -12 148.72 138.73 95.53 o 15 4 -12 1.53 -26.77 73.63 o 1 5 -12 427.97 216.01 98.57 o 2 5 -12 1839.96 1635.59 151.51 o 3 5 -12 912.45 913.93 142.99 o 4 5 -12 518.18 418.63 114.39 o 5 5 -12 1242.44 1168.88 170.98 o 6 5 -12 97.42 20.08 80.93 o 7 5 -12 398.85 281.72 111.35 o 8 5 -12 100.42 93.10 83.36 o 9 5 -12 595.25 450.88 123.52 o 10 5 -12 157.33 122.91 90.66 o 11 5 -12 204.87 -40.77 75.45 o 12 5 -12 391.99 299.98 112.57 o 13 5 -12 135.95 -29.82 75.45 o 14 5 -12 19.98 40.16 83.36 o 15 5 -12 63.90 41.38 90.05 o 1 6 -12 303.36 206.88 83.36 o 2 6 -12 210.68 130.21 88.84 o 3 6 -12 335.66 174.02 91.27 o 4 6 -12 6.73 -15.21 77.28 o 5 6 -12 372.17 327.36 115.00 o 6 6 -12 38.40 -36.51 77.89 o 7 6 -12 143.42 197.75 104.05 o 8 6 -12 110.07 156.99 96.14 o 9 6 -12 362.51 151.51 101.62 o 10 6 -12 32.99 -60.24 75.45 o 11 6 -12 93.06 3.65 77.28 o 12 6 -12 15.34 1.83 82.75 o 13 6 -12 282.69 135.08 110.13 o 14 6 -12 4.16 -25.56 75.45 o 1 7 -12 206.34 170.37 80.93 o 2 7 -12 521.39 254.95 91.88 o 3 7 -12 155.40 83.97 69.37 o 4 7 -12 44.48 -16.43 92.49 o 5 7 -12 251.09 165.51 116.22 o 6 7 -12 64.77 51.11 96.14 o 7 7 -12 97.35 -106.79 71.19 o 8 7 -12 129.30 118.04 93.71 o 9 7 -12 99.52 1.22 85.19 o 10 7 -12 47.65 -29.82 86.40 o 11 7 -12 17.60 48.07 94.31 o 12 7 -12 184.46 97.96 95.53 o 13 7 -12 3.13 -64.50 71.80 o 1 8 -12 155.46 125.35 76.67 o 2 8 -12 54.22 33.47 57.81 o 3 8 -12 298.98 107.70 74.84 o 4 8 -12 492.69 491.04 138.73 o 5 8 -12 133.96 77.28 101.62 o 6 8 -12 350.30 214.79 118.65 o 7 8 -12 1.72 -38.94 93.10 o 8 8 -12 280.76 216.01 111.35 o 9 8 -12 51.16 -39.55 87.62 o 10 8 -12 115.43 98.57 102.83 o 11 8 -12 126.37 29.82 95.53 o 12 8 -12 157.15 156.99 98.57 o 2 9 -12 113.06 -5.48 46.85 o 3 9 -12 530.50 153.94 73.63 o 4 9 -12 506.54 558.58 144.21 o 5 9 -12 261.10 244.00 121.09 o 6 9 -12 59.04 -21.30 97.96 o 7 9 -12 67.63 2.43 85.19 o 8 9 -12 35.67 31.03 88.23 o 9 9 -12 114.15 180.11 110.74 o 10 9 -12 118.35 -7.91 109.53 o 2 10 -12 94.58 45.64 48.07 o 3 10 -12 97.04 33.47 50.50 o 4 10 -12 9.38 1.22 36.51 o 5 10 -12 81.50 -38.33 101.01 o 6 10 -12 58.02 -137.82 91.88 o 7 10 -12 45.94 -15.82 104.66 o 8 10 -12 68.73 -122.30 91.27 o 2 11 -12 45.59 -4.26 42.59 o 3 11 -12 29.03 -2.43 44.42 o 4 11 -12 144.10 13.39 40.77 o 2 0 -11 189.09 113.79 74.23 o 4 0 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124.74 o 10 2 -11 45.39 10.34 71.80 o 11 2 -11 1354.80 1201.74 127.78 o 12 2 -11 68.46 36.51 86.40 o 13 2 -11 491.92 509.29 127.78 o 14 2 -11 33.39 -9.13 68.15 o 15 2 -11 4.66 67.54 83.36 o 16 2 -11 1.58 94.92 84.58 o 17 2 -11 255.89 183.15 109.53 o 1 3 -11 33.57 -12.78 77.28 o 2 3 -11 3882.37 3361.83 188.63 o 3 3 -11 515.01 310.32 101.62 o 4 3 -11 1516.38 1577.78 141.17 o 5 3 -11 990.60 1124.46 122.91 o 6 3 -11 3948.63 3426.33 195.93 o 7 3 -11 72.01 76.06 77.89 o 8 3 -11 113.88 94.92 83.36 o 9 3 -11 441.54 494.08 114.39 o 10 3 -11 295.79 188.63 103.44 o 11 3 -11 109.53 49.90 80.32 o 12 3 -11 140.73 74.23 85.19 o 13 3 -11 95.79 104.05 88.23 o 14 3 -11 141.99 37.73 71.80 o 15 3 -11 168.40 222.70 102.83 o 16 3 -11 140.47 141.78 92.49 o 17 3 -11 34.44 -24.95 88.23 o 1 4 -11 122.92 157.60 85.80 o 2 4 -11 103.12 115.00 84.58 o 3 4 -11 32.03 63.89 80.93 o 4 4 -11 4444.95 4424.84 222.09 o 5 4 -11 45.61 116.22 90.66 o 6 4 -11 894.68 834.83 141.17 o 7 4 -11 87.91 35.90 85.19 o 8 4 -11 274.00 152.12 88.84 o 9 4 -11 223.84 136.30 90.05 o 10 4 -11 62.44 24.95 71.80 o 11 4 -11 23.43 -43.20 75.45 o 12 4 -11 45.40 -35.29 73.02 o 13 4 -11 54.32 3.65 76.06 o 14 4 -11 5.39 4.26 74.23 o 15 4 -11 35.33 24.95 90.66 o 16 4 -11 171.92 93.10 90.05 o 17 4 -11 11.77 15.82 76.06 o 1 5 -11 91.48 -3.65 71.19 o 2 5 -11 1190.82 967.48 144.82 o 3 5 -11 173.79 123.52 87.01 o 4 5 -11 1381.54 1471.30 146.03 o 5 5 -11 242.40 300.59 104.66 o 6 5 -11 3194.17 3449.45 210.53 o 7 5 -11 19.35 48.68 79.10 o 8 5 -11 437.27 376.04 114.39 o 9 5 -11 203.76 254.34 108.31 o 10 5 -11 443.23 409.50 115.00 o 11 5 -11 41.32 -16.43 77.89 o 12 5 -11 57.08 34.68 80.32 o 13 5 -11 113.70 53.55 93.71 o 14 5 -11 12.18 -66.32 73.02 o 15 5 -11 102.09 162.46 105.87 o 16 5 -11 9.50 -106.48 72.41 o 1 6 -11 194.44 100.40 79.10 o 2 6 -11 262.53 58.41 77.89 o 3 6 -11 122.67 116.22 95.53 o 4 6 -11 71.27 68.76 93.71 o 5 6 -11 1228.92 1397.67 178.28 o 6 6 -11 198.95 421.07 120.48 o 7 6 -11 822.16 823.88 156.38 o 8 6 -11 12.99 -52.94 79.10 o 9 6 -11 735.46 879.25 151.51 o 10 6 -11 34.08 83.97 88.84 o 11 6 -11 900.51 588.40 131.43 o 12 6 -11 20.97 3.65 88.23 o 13 6 -11 242.83 166.72 95.53 o 14 6 -11 15.13 -76.67 73.02 o 15 6 -11 14.79 -32.86 74.23 o 16 6 -11 29.68 -32.25 97.36 o 1 7 -11 29.29 -26.77 48.07 o 2 7 -11 957.76 641.33 122.30 o 3 7 -11 217.28 175.24 101.01 o 4 7 -11 520.46 815.36 156.99 o 5 7 -11 62.20 0.61 82.14 o 6 7 -11 2064.96 2159.48 178.28 o 7 7 -11 104.91 108.31 90.66 o 8 7 -11 219.83 161.25 108.92 o 9 7 -11 194.43 238.52 109.53 o 10 7 -11 362.60 398.55 118.65 o 11 7 -11 163.43 240.35 107.70 o 12 7 -11 295.22 390.03 121.70 o 13 7 -11 118.16 48.07 89.45 o 14 7 -11 89.41 79.10 88.23 o 15 7 -11 4.58 -99.18 79.71 o 1 8 -11 263.58 144.82 76.67 o 2 8 -11 58.86 -15.82 59.02 o 3 8 -11 88.41 218.44 113.18 o 4 8 -11 1660.75 1764.58 164.90 o 5 8 -11 151.58 309.71 110.13 o 6 8 -11 244.72 138.12 99.79 o 7 8 -11 235.83 154.55 101.01 o 8 8 -11 73.40 28.60 91.88 o 9 8 -11 203.35 82.14 103.44 o 10 8 -11 123.80 53.55 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