#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012632.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_2012632_Fobs loop_ _publ_author_name 'Mart\'inez, David' 'Motevalli, Majid' 'Watkinson, Michael' _publ_section_title ; Aquachloro[N,N'-ethylenebis(salicylideneiminato)]manganese(III) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m258 _journal_page_last m260 _journal_volume 58 _journal_year 2002 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.290 _cell_angle_gamma 90.000 _cell_length_a 10.4179 _cell_length_b 6.6270 _cell_length_c 11.7330 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file gg1092Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MWMN5 in P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 101.19 _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' 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 1 0 0 2793.40 2905.91 23.38 o 2 0 0 3099.06 3229.17 45.44 o 3 0 0 422.60 442.63 11.38 o 4 0 0 58.94 52.92 4.27 o 5 0 0 147.23 170.05 5.14 o 6 0 0 1907.64 1856.61 152.49 o 7 0 0 462.60 439.12 26.51 o 8 0 0 591.14 643.34 53.16 o 9 0 0 132.01 143.03 13.90 o 10 0 0 0.55 15.92 8.01 o 11 0 0 9.60 11.41 13.50 o 1 1 0 2319.15 2281.66 38.43 o 2 1 0 1317.93 1373.27 15.89 o 3 1 0 815.59 817.89 14.57 o 4 1 0 439.00 400.98 8.76 o 5 1 0 424.52 373.19 8.00 o 6 1 0 251.75 279.10 7.66 o 7 1 0 821.00 755.43 36.12 o 8 1 0 454.38 436.98 43.53 o 9 1 0 127.38 122.82 9.15 o 10 1 0 59.53 80.31 6.98 o 11 1 0 8.21 21.16 14.87 o 0 2 0 981.79 898.04 21.06 o 1 2 0 67.11 48.39 4.48 o 2 2 0 771.90 698.20 25.23 o 3 2 0 2205.33 2027.02 22.37 o 4 2 0 1041.94 1059.41 18.87 o 5 2 0 373.60 394.65 17.37 o 6 2 0 614.08 542.13 14.89 o 7 2 0 98.12 106.41 6.62 o 8 2 0 652.57 653.86 15.95 o 9 2 0 499.97 494.04 14.64 o 10 2 0 308.62 312.53 9.53 o 11 2 0 87.25 97.82 8.14 o 1 3 0 339.08 298.48 36.94 o 2 3 0 367.71 304.73 11.11 o 3 3 0 108.68 121.21 13.23 o 4 3 0 1406.81 1389.33 23.58 o 5 3 0 980.45 966.52 19.56 o 6 3 0 365.09 390.29 29.73 o 7 3 0 118.42 122.35 7.64 o 8 3 0 89.23 84.66 7.31 o 9 3 0 10.89 8.72 14.05 o 10 3 0 361.17 384.32 12.29 o 11 3 0 341.35 351.86 15.87 o 0 4 0 287.12 277.11 9.01 o 1 4 0 201.65 200.06 7.32 o 2 4 0 283.83 282.89 7.44 o 3 4 0 2891.99 2785.87 61.73 o 4 4 0 629.04 669.83 14.84 o 5 4 0 616.76 605.65 12.00 o 6 4 0 175.35 208.22 8.25 o 7 4 0 7.33 11.67 13.43 o 8 4 0 67.53 69.23 7.74 o 9 4 0 98.79 110.90 8.96 o 10 4 0 161.49 170.44 9.75 o 1 5 0 933.96 928.85 26.71 o 2 5 0 1034.01 1012.25 22.83 o 3 5 0 50.75 67.14 7.71 o 4 5 0 789.63 791.94 16.51 o 5 5 0 210.86 219.85 16.38 o 6 5 0 217.02 216.87 14.42 o 7 5 0 74.72 78.60 8.48 o 8 5 0 52.48 62.53 9.25 o 9 5 0 27.98 31.84 8.93 o 0 6 0 774.43 730.11 21.96 o 1 6 0 17.29 28.40 9.84 o 2 6 0 69.80 75.99 14.72 o 3 6 0 431.11 473.21 11.82 o 4 6 0 44.93 34.98 12.03 o 5 6 0 286.31 292.22 18.58 o 6 6 0 231.79 234.32 24.74 o 7 6 0 107.38 105.36 10.16 o 1 7 0 268.10 302.31 11.88 o 2 7 0 416.79 427.14 58.40 o 3 7 0 7.05 16.35 20.89 o 4 7 0 194.86 200.13 11.64 o 5 7 0 101.31 103.22 17.04 o -12 0 1 26.93 41.36 12.01 o -11 0 1 6.29 20.26 21.23 o -10 0 1 2.07 21.01 21.01 o -9 0 1 25.36 15.66 18.69 o -8 0 1 731.74 667.85 20.62 o -7 0 1 427.19 429.34 12.85 o -6 0 1 2057.32 2001.93 38.69 o -5 0 1 1448.47 1350.93 29.63 o -4 0 1 33.28 32.99 6.17 o -3 0 1 2716.52 2902.49 32.55 o -2 0 1 6765.41 6770.28 38.84 o -1 0 1 437.32 425.72 10.77 o 0 0 1 3846.66 3612.26 17.64 o 1 0 1 1062.19 1212.28 16.99 o 2 0 1 153.69 147.50 6.34 o 3 0 1 302.02 251.92 7.46 o 4 0 1 35.95 32.55 5.67 o 5 0 1 308.79 344.51 10.53 o 6 0 1 362.70 310.15 9.32 o 7 0 1 993.58 920.34 26.58 o 8 0 1 3.55 13.54 17.57 o 9 0 1 658.54 627.03 18.36 o 10 0 1 70.94 61.34 9.08 o 11 0 1 190.42 175.46 11.41 o -11 1 1 40.79 48.95 11.41 o -10 1 1 44.40 54.73 9.25 o -9 1 1 93.58 78.34 9.88 o -8 1 1 74.12 67.11 9.56 o -7 1 1 732.20 686.89 19.99 o -6 1 1 1655.34 1678.49 35.26 o -5 1 1 793.91 770.31 20.92 o -4 1 1 231.88 230.37 7.19 o -3 1 1 1537.33 1652.53 26.76 o -2 1 1 1489.25 1588.94 24.71 o -1 1 1 10239.87 9210.54 46.70 o 0 1 1 1350.43 1373.48 18.83 o 1 1 1 148.04 145.71 6.41 o 2 1 1 3148.00 3008.05 30.78 o 3 1 1 1332.31 1280.05 23.28 o 4 1 1 741.75 718.16 21.03 o 5 1 1 125.89 102.65 6.77 o 6 1 1 88.61 86.32 7.23 o 7 1 1 112.24 114.58 8.60 o 8 1 1 613.10 620.50 18.98 o 9 1 1 255.86 262.76 11.32 o 10 1 1 122.59 128.52 10.58 o 11 1 1 27.65 33.34 10.04 o -11 2 1 271.79 301.68 14.78 o -10 2 1 26.62 37.45 9.64 o -9 2 1 131.85 136.60 10.82 o -8 2 1 258.23 261.64 11.84 o -7 2 1 181.09 166.82 9.87 o -6 2 1 996.78 944.32 26.96 o -5 2 1 2138.35 2170.78 40.17 o -4 2 1 636.76 615.03 19.19 o -3 2 1 101.83 79.33 6.64 o -2 2 1 630.33 510.25 15.18 o -1 2 1 1842.68 1465.73 31.38 o 0 2 1 146.37 102.77 6.91 o 1 2 1 4261.89 4619.37 42.14 o 2 2 1 1268.48 1311.77 25.15 o 3 2 1 3487.95 3530.56 40.60 o 4 2 1 1682.00 1615.72 31.62 o 5 2 1 255.62 264.79 8.48 o 6 2 1 409.76 392.78 11.51 o 7 2 1 748.34 719.58 21.93 o 8 2 1 131.55 122.40 9.79 o 9 2 1 242.22 240.84 12.19 o 10 2 1 346.63 392.11 13.99 o 11 2 1 49.95 3.65 22.34 o -11 3 1 119.36 105.75 12.69 o -10 3 1 337.38 354.10 15.28 o -9 3 1 192.54 200.86 12.34 o -8 3 1 57.46 52.64 10.12 o -7 3 1 161.24 155.46 11.59 o -6 3 1 11.54 4.69 19.11 o -5 3 1 406.92 399.06 12.65 o -4 3 1 1603.52 1497.54 35.51 o -3 3 1 1857.75 1822.15 39.25 o -2 3 1 165.50 132.55 9.65 o -1 3 1 249.57 194.64 10.70 o 0 3 1 694.81 617.10 17.38 o 1 3 1 211.60 254.25 8.36 o 2 3 1 1132.38 1179.32 28.48 o 3 3 1 2163.11 2256.92 37.57 o 4 3 1 171.34 186.36 8.29 o 5 3 1 1049.68 1046.85 27.33 o 6 3 1 240.29 218.82 10.23 o 7 3 1 185.74 198.44 11.07 o 8 3 1 174.51 189.89 11.27 o 9 3 1 161.15 175.57 11.59 o 10 3 1 167.88 175.15 12.94 o -10 4 1 35.49 51.69 11.88 o -9 4 1 200.67 227.35 13.14 o -8 4 1 159.63 187.83 12.82 o -7 4 1 8.12 18.87 10.04 o -6 4 1 76.21 85.92 11.10 o -5 4 1 188.23 190.15 11.52 o -4 4 1 107.14 103.98 10.84 o -3 4 1 1757.59 1497.73 39.09 o -2 4 1 2094.31 1601.81 42.33 o -1 4 1 45.78 20.93 10.78 o 0 4 1 139.34 125.10 8.35 o 1 4 1 123.25 136.41 8.50 o 2 4 1 622.05 667.98 19.20 o 3 4 1 322.35 290.52 10.24 o 4 4 1 1321.33 1313.26 36.43 o 5 4 1 21.61 6.40 20.41 o 6 4 1 252.98 258.64 12.04 o 7 4 1 122.32 101.37 10.82 o 8 4 1 10.09 8.67 9.87 o 9 4 1 201.00 228.18 13.67 o -9 5 1 104.45 108.81 13.54 o -8 5 1 49.40 51.17 12.56 o -7 5 1 154.03 158.63 12.88 o -6 5 1 128.62 132.51 12.76 o -5 5 1 0.39 19.15 23.44 o -4 5 1 469.76 474.96 16.79 o -3 5 1 1129.52 1159.38 35.59 o -2 5 1 111.20 148.62 19.02 o -1 5 1 1322.85 1116.41 34.13 o 0 5 1 113.58 98.81 10.77 o 1 5 1 621.37 608.73 18.69 o 2 5 1 118.67 128.10 11.25 o 3 5 1 396.35 375.83 13.12 o 4 5 1 65.74 59.11 10.37 o 5 5 1 756.95 738.95 22.45 o 6 5 1 71.12 64.08 10.86 o 7 5 1 52.34 69.58 11.10 o 8 5 1 13.89 23.80 23.80 o -7 6 1 11.15 16.95 26.82 o -6 6 1 174.44 196.87 15.63 o -5 6 1 194.40 240.88 15.70 o -4 6 1 280.51 291.55 17.63 o -3 6 1 317.13 354.72 21.00 o -2 6 1 790.57 803.96 30.37 o -1 6 1 231.12 218.71 17.27 o 0 6 1 1077.59 1065.13 31.65 o 1 6 1 79.12 73.99 10.93 o 2 6 1 98.04 69.94 11.25 o 3 6 1 49.97 64.08 10.39 o 4 6 1 397.68 412.69 14.56 o 5 6 1 82.49 76.72 11.30 o 6 6 1 277.68 298.54 14.94 o 7 6 1 105.63 104.01 13.84 o -5 7 1 144.03 155.80 19.18 o -4 7 1 155.89 188.63 21.18 o -3 7 1 238.96 248.44 29.33 o -2 7 1 178.40 117.98 30.11 o -1 7 1 244.27 240.78 18.85 o 0 7 1 133.77 139.75 13.73 o 1 7 1 14.08 20.44 11.01 o 2 7 1 356.52 361.33 16.28 o 3 7 1 267.99 248.53 14.98 o 4 7 1 79.71 100.88 12.97 o 5 7 1 313.09 337.11 16.23 o -12 0 2 2.06 5.20 11.41 o -11 0 2 143.33 164.74 12.51 o -10 0 2 8.80 21.25 21.25 o -9 0 2 27.63 2.94 20.86 o -8 0 2 73.48 77.85 9.39 o -7 0 2 3076.72 3105.14 52.11 o -6 0 2 10.83 8.04 6.83 o -5 0 2 3200.94 3142.28 42.91 o -4 0 2 2178.92 2244.75 33.15 o -3 0 2 4883.29 5380.31 43.82 o -2 0 2 8197.92 8655.19 46.39 o -1 0 2 2277.12 2258.15 22.61 o 0 0 2 274.60 255.35 7.62 o 1 0 2 5298.17 5250.86 36.45 o 2 0 2 974.33 867.37 20.89 o 3 0 2 89.01 83.53 6.06 o 4 0 2 579.65 544.87 17.38 o 5 0 2 24.31 25.38 6.09 o 6 0 2 102.88 92.13 7.76 o 7 0 2 124.36 122.19 9.33 o 8 0 2 435.39 468.95 15.15 o 9 0 2 17.74 28.22 8.35 o 10 0 2 188.34 190.76 10.57 o 11 0 2 573.97 560.17 17.35 o -12 1 2 337.15 350.10 15.94 o -11 1 2 5.23 8.26 20.05 o -10 1 2 167.42 159.05 11.61 o -9 1 2 110.08 112.60 10.47 o -8 1 2 58.26 50.71 9.75 o -7 1 2 1124.96 1159.89 33.85 o -6 1 2 1818.40 1654.18 36.43 o -5 1 2 1278.39 1245.13 29.31 o -4 1 2 830.04 821.57 23.08 o -3 1 2 4400.66 4633.16 44.43 o -2 1 2 7669.78 8414.77 54.45 o -1 1 2 1152.05 1321.81 24.07 o 0 1 2 549.94 575.50 16.65 o 1 1 2 1231.04 1199.08 22.56 o 2 1 2 1423.55 1402.33 24.61 o 3 1 2 2186.08 2127.99 31.40 o 4 1 2 1030.42 886.38 24.49 o 5 1 2 691.31 625.61 19.54 o 6 1 2 27.39 25.35 7.12 o 7 1 2 468.48 432.11 14.31 o 8 1 2 280.34 272.15 11.32 o 9 1 2 111.53 122.01 10.03 o 10 1 2 58.23 47.22 9.77 o 11 1 2 166.01 151.36 12.12 o -11 2 2 241.54 241.60 13.61 o -10 2 2 250.87 252.29 12.50 o -9 2 2 64.72 71.71 9.74 o -8 2 2 297.19 318.67 12.75 o -7 2 2 890.95 913.88 29.64 o -6 2 2 381.89 390.80 11.61 o -5 2 2 295.09 289.88 9.32 o -4 2 2 168.51 145.69 8.23 o -3 2 2 2137.20 2206.20 38.11 o -2 2 2 383.97 324.79 9.78 o -1 2 2 950.16 885.65 24.70 o 0 2 2 1704.00 1665.88 28.79 o 1 2 2 2403.27 2396.73 33.36 o 2 2 2 2269.26 2419.39 34.78 o 3 2 2 630.81 630.95 18.22 o 4 2 2 1134.78 1077.09 27.06 o 5 2 2 346.98 293.09 9.15 o 6 2 2 182.43 180.47 9.10 o 7 2 2 951.82 940.70 26.85 o 8 2 2 802.46 830.70 24.45 o 9 2 2 107.55 111.97 10.18 o 10 2 2 165.09 152.84 12.46 o -11 3 2 191.12 169.78 14.35 o -10 3 2 111.90 129.13 11.75 o -9 3 2 490.36 518.06 15.70 o -8 3 2 45.94 46.95 10.25 o -7 3 2 75.92 66.77 10.35 o -6 3 2 75.11 65.73 9.70 o -5 3 2 45.63 52.02 8.68 o -4 3 2 667.74 689.34 21.53 o -3 3 2 851.05 756.08 24.25 o -2 3 2 247.80 192.49 11.49 o -1 3 2 80.35 73.91 8.52 o 0 3 2 1084.69 1016.61 28.41 o 1 3 2 649.55 707.94 21.70 o 2 3 2 1131.72 1180.66 29.16 o 3 3 2 556.28 483.50 13.25 o 4 3 2 392.77 344.61 10.28 o 5 3 2 398.97 374.37 10.46 o 6 3 2 846.33 793.98 24.41 o 7 3 2 86.90 61.99 9.54 o 8 3 2 201.15 186.93 10.97 o 9 3 2 140.54 151.05 10.64 o 10 3 2 50.35 57.06 10.99 o -10 4 2 416.16 456.77 17.18 o -9 4 2 3.35 16.99 22.19 o -8 4 2 550.30 558.04 16.65 o -7 4 2 21.87 13.65 22.32 o -6 4 2 172.72 198.15 12.87 o -5 4 2 435.31 439.88 14.29 o -4 4 2 1433.14 1401.62 38.31 o -3 4 2 266.07 220.78 14.01 o -2 4 2 2603.41 2167.26 58.44 o -1 4 2 728.05 581.33 16.14 o 0 4 2 184.52 176.36 9.44 o 1 4 2 315.95 320.41 10.09 o 2 4 2 312.53 317.51 10.02 o 3 4 2 4.74 19.11 7.85 o 4 4 2 256.01 237.41 10.46 o 5 4 2 597.57 594.10 17.38 o 6 4 2 55.39 66.42 9.08 o 7 4 2 138.08 115.59 10.63 o 8 4 2 2.00 3.24 18.94 o 9 4 2 21.71 12.30 10.36 o -9 5 2 536.98 564.66 19.97 o -8 5 2 184.57 197.75 15.25 o -7 5 2 307.36 331.44 15.51 o -6 5 2 100.91 105.22 13.08 o -5 5 2 60.23 47.78 13.18 o -4 5 2 223.30 227.84 16.83 o -3 5 2 2253.85 1872.97 51.98 o -2 5 2 456.88 486.35 22.70 o -1 5 2 1960.34 1966.38 56.06 o 0 5 2 464.75 408.80 13.93 o 1 5 2 144.81 129.73 11.63 o 2 5 2 18.46 25.63 10.12 o 3 5 2 137.83 124.67 11.01 o 4 5 2 250.73 270.41 11.89 o 5 5 2 148.43 159.33 11.11 o 6 5 2 558.00 607.85 18.74 o 7 5 2 81.11 86.03 11.51 o 8 5 2 374.99 374.79 15.81 o -7 6 2 183.53 189.91 16.69 o -6 6 2 20.67 25.09 14.72 o -5 6 2 24.52 45.82 14.96 o -4 6 2 308.47 295.14 21.37 o -3 6 2 182.70 169.86 22.22 o -2 6 2 312.88 319.30 22.16 o -1 6 2 115.26 125.65 14.87 o 0 6 2 595.41 591.28 17.67 o 1 6 2 126.42 111.62 11.45 o 2 6 2 116.06 110.43 10.96 o 3 6 2 21.26 8.21 22.36 o 4 6 2 322.21 305.86 13.42 o 5 6 2 185.26 181.60 12.48 o 6 6 2 42.07 42.48 11.48 o 7 6 2 162.97 171.93 13.74 o -5 7 2 153.12 138.27 21.13 o -4 7 2 70.97 95.08 23.00 o -3 7 2 258.39 243.20 30.18 o -2 7 2 69.19 89.63 23.07 o -1 7 2 164.12 138.25 17.53 o 0 7 2 267.01 278.22 15.60 o 1 7 2 184.76 185.61 14.10 o 2 7 2 136.32 150.28 13.01 o 3 7 2 365.22 372.21 16.10 o 4 7 2 26.24 40.13 11.99 o -12 0 3 121.92 118.99 12.96 o -11 0 3 61.56 75.76 10.90 o -10 0 3 22.22 33.70 9.91 o -9 0 3 17.18 27.10 10.00 o -8 0 3 222.35 233.00 11.46 o -7 0 3 884.30 904.46 28.18 o -6 0 3 1096.64 1062.79 27.51 o -5 0 3 333.99 310.79 9.17 o -4 0 3 3956.81 3844.14 43.66 o -3 0 3 2135.24 2230.37 31.36 o -2 0 3 786.35 788.91 20.03 o -1 0 3 41.14 45.00 6.07 o 0 0 3 180.57 175.11 6.41 o 1 0 3 1.78 9.21 12.62 o 2 0 3 4916.88 4903.24 44.39 o 3 0 3 391.98 389.36 11.69 o 4 0 3 667.28 600.40 19.10 o 5 0 3 284.44 285.96 8.93 o 6 0 3 155.66 156.61 8.80 o 7 0 3 0.22 17.81 17.98 o 8 0 3 1.67 14.66 17.56 o 9 0 3 24.21 27.48 8.56 o 10 0 3 354.46 351.08 13.63 o -12 1 3 155.50 157.03 13.18 o -11 1 3 273.98 260.08 13.50 o -10 1 3 51.60 32.29 10.19 o -9 1 3 375.88 376.42 13.41 o -8 1 3 190.49 191.67 11.15 o -7 1 3 847.33 878.98 27.33 o -6 1 3 64.26 62.09 7.84 o -5 1 3 2198.65 2192.62 39.28 o -4 1 3 4043.95 4453.47 49.98 o -3 1 3 5980.97 6504.07 55.79 o -2 1 3 81.91 98.31 7.41 o -1 1 3 708.99 763.61 20.94 o 0 1 3 359.01 399.78 12.15 o 1 1 3 665.04 598.91 16.12 o 2 1 3 329.99 343.72 10.30 o 3 1 3 2178.44 2106.97 34.00 o 4 1 3 231.83 201.66 7.78 o 5 1 3 202.26 200.28 8.30 o 6 1 3 633.58 607.40 19.26 o 7 1 3 165.50 164.40 10.60 o 8 1 3 1047.92 1052.69 32.59 o 9 1 3 133.88 131.02 11.02 o 10 1 3 587.88 617.41 18.89 o -11 2 3 68.10 70.44 11.58 o -10 2 3 231.20 237.47 12.90 o -9 2 3 169.77 177.11 12.00 o -8 2 3 241.99 241.47 12.19 o -7 2 3 163.90 155.60 10.58 o -6 2 3 2949.31 3053.31 52.05 o -5 2 3 17.03 32.64 7.25 o -4 2 3 2451.53 2713.96 45.51 o -3 2 3 1861.45 2111.93 41.02 o -2 2 3 1152.67 1308.78 32.24 o -1 2 3 2614.48 2706.00 39.21 o 0 2 3 2441.76 2521.36 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