#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:57:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181128 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/07/2220791.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_2220791_Fobs loop_ _publ_author_name 'Wang, Zuoxiang' 'Gong, Ixaoning' 'Liu, Chunyi' 'Zhang, Xiaoming' _publ_section_title ; Di-\m-chlorido-bis{aquachlorido[3-ethyl-4-phenyl-5-(2-pyridyl)-4H-1,2,4-triazole-\k^2^N^1^,N^5^]manganese(II)} ; _journal_coeditor_code HB2883 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m157 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.323 _cell_angle_gamma 90.000 _cell_length_a 9.9369 _cell_length_b 8.9369 _cell_length_c 19.6417 _exptl_crystal_F_000 804.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file hb2883Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' w-11 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.96 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 17542.46 18016.98 138.87 o 2 0 0 9300.77 9244.80 24.51 o 3 0 0 647.31 764.37 145.87 o 4 0 0 8295.50 8052.15 106.20 o 5 0 0 2734.56 2999.13 154.04 o 6 0 0 5922.94 5527.98 5.83 o 7 0 0 2.00 3.50 9.34 o 8 0 0 384.86 388.60 21.01 o 9 0 0 83.13 102.69 63.02 o 10 0 0 0.00 2.33 17.50 o 11 0 0 99.16 96.86 23.34 o 1 1 0 1723.21 1710.15 19.13 o 2 1 0 7142.62 6915.06 70.58 o 3 1 0 2577.55 2625.71 68.49 o 4 1 0 329.84 399.06 59.61 o 5 1 0 219.49 219.61 21.48 o 6 1 0 2052.70 2292.45 67.62 o 7 1 0 129.65 150.65 27.72 o 8 1 0 87.44 127.99 94.12 o 9 1 0 1.46 51.31 92.24 o 10 1 0 75.78 185.55 78.19 o 11 1 0 37.39 54.94 16.26 o 0 2 0 38.30 140.61 34.09 o 1 2 0 8524.35 8477.97 171.68 o 2 2 0 7711.36 7423.33 53.59 o 3 2 0 2589.02 2524.84 58.43 o 4 2 0 6888.52 6505.42 49.35 o 5 2 0 2455.83 2571.25 76.56 o 6 2 0 4.12 29.29 69.91 o 7 2 0 105.96 143.33 57.77 o 8 2 0 379.55 377.63 42.01 o 9 2 0 517.62 564.51 77.00 o 10 2 0 39.24 36.37 6.42 o 11 2 0 202.50 206.56 80.52 o 1 3 0 339.39 376.51 41.68 o 2 3 0 497.25 509.42 22.13 o 3 3 0 42.07 72.60 39.63 o 4 3 0 48.87 47.95 6.58 o 5 3 0 87.68 137.67 95.44 o 6 3 0 241.43 372.70 74.93 o 7 3 0 67.63 84.78 17.16 o 8 3 0 6.61 61.15 90.55 o 9 3 0 10.84 9.77 8.17 o 10 3 0 0.31 11.95 39.36 o 11 3 0 56.54 78.23 79.87 o 0 4 0 3200.66 3199.15 151.71 o 1 4 0 105.83 190.31 53.05 o 2 4 0 18.27 32.84 11.07 o 3 4 0 206.56 339.86 47.18 o 4 4 0 66.56 104.12 41.40 o 5 4 0 1382.79 1301.95 37.53 o 6 4 0 1833.09 2289.61 156.38 o 7 4 0 1.04 11.44 43.59 o 8 4 0 172.94 233.81 51.14 o 9 4 0 562.31 521.37 36.66 o 10 4 0 12.41 14.09 23.94 o 11 4 0 27.83 30.09 13.93 o 1 5 0 94.38 104.02 9.00 o 2 5 0 286.84 376.42 41.31 o 3 5 0 161.64 205.33 33.27 o 4 5 0 422.33 472.93 48.92 o 5 5 0 468.62 595.16 116.35 o 6 5 0 309.59 333.49 46.80 o 7 5 0 218.96 236.90 86.23 o 8 5 0 86.22 123.50 73.52 o 9 5 0 3.58 16.53 51.25 o 10 5 0 67.45 80.83 74.41 o 0 6 0 10880.39 10484.43 105.98 o 1 6 0 1170.05 1103.78 85.79 o 2 6 0 1090.23 1205.56 73.12 o 3 6 0 222.93 223.97 15.70 o 4 6 0 209.39 302.27 41.27 o 5 6 0 369.29 405.92 45.31 o 6 6 0 272.13 396.03 79.93 o 7 6 0 15.43 18.99 8.11 o 8 6 0 33.62 34.55 31.68 o 9 6 0 18.95 27.88 25.52 o 10 6 0 14.78 13.10 24.64 o 1 7 0 55.88 70.27 22.46 o 2 7 0 20.00 57.06 66.83 o 3 7 0 0.26 4.97 33.26 o 4 7 0 843.87 1093.63 77.80 o 5 7 0 713.08 661.63 24.94 o 6 7 0 274.96 359.80 70.88 o 7 7 0 135.37 129.27 40.47 o 8 7 0 3.07 11.76 24.10 o 9 7 0 3.78 34.93 96.37 o 0 8 0 73.00 96.63 33.08 o 1 8 0 721.13 686.07 20.25 o 2 8 0 3019.71 2791.96 83.25 o 3 8 0 4271.93 3737.54 87.26 o 4 8 0 1681.89 1850.14 63.98 o 5 8 0 222.97 228.59 45.41 o 6 8 0 82.43 106.29 57.13 o 7 8 0 218.39 280.77 48.16 o 8 8 0 116.26 151.29 102.62 o 1 9 0 5.42 18.10 23.24 o 2 9 0 0.28 4.81 16.52 o 3 9 0 71.95 84.59 45.53 o 4 9 0 55.83 90.76 31.45 o 5 9 0 238.07 275.42 50.10 o 6 9 0 0.60 25.67 29.71 o 0 10 0 525.12 599.83 162.21 o 1 10 0 963.08 862.67 53.68 o 2 10 0 1004.47 1007.34 108.43 o 3 10 0 204.61 216.27 78.52 o 4 10 0 236.44 278.98 46.10 o 5 10 0 216.05 231.91 30.06 o -11 1 1 44.36 73.52 46.68 o -10 1 1 56.77 64.92 23.08 o -9 1 1 394.04 438.28 68.43 o -8 1 1 170.50 236.02 42.34 o -7 1 1 71.11 76.16 45.32 o -6 1 1 1054.79 1271.58 44.38 o -5 1 1 3608.22 3404.21 111.45 o -4 1 1 190.13 221.83 48.20 o -3 1 1 103.25 157.66 57.94 o -2 1 1 19010.99 18527.77 254.24 o -1 1 1 68.79 80.54 13.38 o 0 1 1 25.17 61.58 67.68 o 1 1 1 7711.46 7364.18 51.31 o 2 1 1 3274.91 3180.49 65.90 o 3 1 1 9040.85 8667.83 118.12 o 4 1 1 246.60 272.30 81.69 o 5 1 1 277.11 377.34 65.11 o 6 1 1 1361.81 1282.31 122.72 o 7 1 1 212.12 245.81 26.23 o 8 1 1 204.24 237.67 49.22 o 9 1 1 89.70 89.41 14.89 o 10 1 1 3.46 11.67 16.34 o 11 1 1 215.75 324.35 90.66 o -11 2 1 94.10 108.20 36.57 o -10 2 1 686.66 659.23 25.21 o -9 2 1 833.15 819.90 57.74 o -8 2 1 949.80 915.10 14.59 o -7 2 1 101.70 119.79 14.95 o -6 2 1 49.16 52.04 22.28 o -5 2 1 1644.16 1753.44 61.19 o -4 2 1 2910.37 2799.64 85.25 o -3 2 1 6751.22 6695.63 49.77 o -2 2 1 19.70 31.07 63.97 o -1 2 1 357.37 394.83 43.68 o 0 2 1 12475.33 12272.56 356.07 o 1 2 1 74.60 117.90 26.74 o 2 2 1 7687.75 7312.77 327.47 o 3 2 1 12614.77 12208.45 268.85 o 4 2 1 4247.15 4250.52 24.18 o 5 2 1 1571.23 1690.28 133.04 o 6 2 1 1437.00 1751.51 63.29 o 7 2 1 561.73 499.66 24.26 o 8 2 1 195.87 233.52 29.44 o 9 2 1 233.32 276.16 51.19 o 10 2 1 160.16 251.70 70.93 o 11 2 1 340.17 368.77 35.01 o -11 3 1 0.46 23.26 84.74 o -10 3 1 24.87 33.51 37.80 o -9 3 1 106.89 111.40 10.29 o -8 3 1 275.97 321.54 40.29 o -7 3 1 44.53 49.51 20.70 o -6 3 1 36.43 48.45 37.47 o -5 3 1 4582.71 4237.06 58.37 o -4 3 1 671.30 666.32 27.02 o -3 3 1 10002.79 9642.73 190.51 o -2 3 1 882.51 862.31 118.10 o -1 3 1 128.69 154.28 29.85 o 0 3 1 1942.69 2063.34 110.46 o 1 3 1 18.15 21.21 8.11 o 2 3 1 861.20 997.60 24.62 o 3 3 1 12923.07 13134.64 134.50 o 4 3 1 319.17 278.10 12.02 o 5 3 1 592.67 614.38 37.94 o 6 3 1 18.01 42.34 58.66 o 7 3 1 832.04 803.34 51.93 o 8 3 1 638.18 679.09 78.52 o 9 3 1 538.31 631.19 51.58 o 10 3 1 80.47 112.03 76.74 o 11 3 1 2.44 25.54 32.99 o -11 4 1 589.39 653.82 67.47 o -10 4 1 139.43 142.53 42.99 o -9 4 1 604.13 533.32 91.61 o -8 4 1 2531.19 2350.06 39.09 o -7 4 1 1613.61 1781.00 51.93 o -6 4 1 538.77 531.53 99.75 o -5 4 1 2330.74 2263.84 63.02 o -4 4 1 510.14 485.07 11.90 o -3 4 1 355.00 465.00 51.39 o -2 4 1 76.32 107.48 26.05 o -1 4 1 83.96 80.77 10.88 o 0 4 1 1604.87 1817.25 71.68 o 1 4 1 2195.55 2060.59 53.99 o 2 4 1 3615.15 3513.66 58.57 o 3 4 1 4082.83 3900.97 30.06 o 4 4 1 3328.33 3329.55 62.13 o 5 4 1 1836.90 1855.17 184.38 o 6 4 1 1587.01 1565.07 41.87 o 7 4 1 2270.72 2110.80 42.59 o 8 4 1 1752.02 1947.59 98.54 o 9 4 1 712.82 709.01 68.04 o 10 4 1 257.99 299.24 36.86 o -10 5 1 1.17 22.42 49.22 o -9 5 1 41.66 40.31 69.30 o -8 5 1 93.06 91.02 86.98 o -7 5 1 180.14 269.38 47.09 o -6 5 1 606.49 548.48 39.68 o -5 5 1 2349.01 2383.81 127.43 o -4 5 1 1.91 23.53 11.53 o -3 5 1 218.25 278.67 32.94 o -2 5 1 254.10 305.81 23.34 o -1 5 1 3256.73 2997.85 26.48 o 0 5 1 3264.84 2979.88 60.81 o 1 5 1 6213.31 6166.49 43.60 o 2 5 1 5.21 23.69 32.67 o 3 5 1 25.08 63.69 31.74 o 4 5 1 58.62 177.83 79.84 o 5 5 1 467.49 558.84 62.20 o 6 5 1 1074.75 1281.46 74.10 o 7 5 1 549.04 504.10 22.64 o 8 5 1 2.34 7.81 9.31 o 9 5 1 18.02 24.79 41.00 o 10 5 1 63.19 100.13 54.70 o -10 6 1 712.89 727.16 101.16 o -9 6 1 730.35 809.58 78.67 o -8 6 1 196.58 279.70 79.33 o -7 6 1 1708.15 1870.21 130.70 o -6 6 1 1747.95 1626.54 87.52 o -5 6 1 339.62 329.54 30.42 o -4 6 1 146.29 126.08 22.27 o -3 6 1 243.82 284.02 44.17 o -2 6 1 561.52 525.44 36.30 o -1 6 1 918.76 911.21 30.04 o 0 6 1 641.34 644.52 32.41 o 1 6 1 412.15 434.96 26.44 o 2 6 1 233.59 233.64 24.35 o 3 6 1 1700.82 1870.63 152.12 o 4 6 1 733.61 722.48 71.34 o 5 6 1 4604.81 4300.24 54.01 o 6 6 1 1466.97 1529.00 130.12 o 7 6 1 739.16 791.21 148.21 o 8 6 1 374.51 432.46 69.19 o 9 6 1 1291.00 1249.56 81.49 o -9 7 1 458.21 491.44 99.35 o -8 7 1 122.39 193.14 102.86 o -7 7 1 73.83 86.88 23.34 o -6 7 1 1.28 29.17 42.01 o -5 7 1 80.37 108.82 30.19 o -4 7 1 1.92 18.84 12.57 o -3 7 1 218.24 225.32 26.11 o -2 7 1 33.21 47.84 29.37 o -1 7 1 976.18 998.66 78.66 o 0 7 1 51.87 100.01 15.56 o 1 7 1 33.44 52.02 26.69 o 2 7 1 966.57 903.59 104.44 o 3 7 1 2025.50 1815.57 30.31 o 4 7 1 1448.85 1624.69 153.42 o 5 7 1 106.22 102.62 47.47 o 6 7 1 105.30 115.23 66.25 o 7 7 1 0.16 4.67 70.02 o 8 7 1 279.82 258.99 33.45 o 9 7 1 115.34 178.11 65.15 o -8 8 1 71.25 81.06 91.71 o -7 8 1 223.53 294.59 38.61 o -6 8 1 7.25 29.94 14.61 o -5 8 1 1.17 14.10 56.54 o -4 8 1 411.72 368.90 57.46 o -3 8 1 0.26 20.16 37.72 o -2 8 1 1033.19 939.28 64.06 o -1 8 1 387.43 440.29 40.13 o 0 8 1 0.14 4.86 6.78 o 1 8 1 649.42 651.45 78.19 o 2 8 1 16.22 40.13 15.98 o 3 8 1 455.77 415.58 25.82 o 4 8 1 76.71 81.05 16.38 o 5 8 1 16.33 45.02 25.51 o 6 8 1 257.75 311.83 46.10 o 7 8 1 332.21 345.43 38.51 o 8 8 1 146.57 207.14 47.73 o -6 9 1 364.25 452.06 59.93 o -5 9 1 178.00 238.93 59.71 o -4 9 1 75.39 85.07 19.83 o -3 9 1 23.87 36.29 14.56 o -2 9 1 1.14 13.08 31.17 o -1 9 1 476.06 444.35 20.29 o 0 9 1 609.01 677.36 65.79 o 1 9 1 2.92 7.00 39.56 o 2 9 1 111.94 166.42 37.66 o 3 9 1 11.94 17.46 26.44 o 4 9 1 74.30 203.55 70.97 o 5 9 1 297.84 362.06 48.69 o 6 9 1 27.31 38.92 34.48 o -5 10 1 84.64 80.78 17.50 o -4 10 1 90.66 73.63 18.13 o -3 10 1 48.43 61.11 11.48 o -2 10 1 5.30 10.88 8.73 o -1 10 1 46.79 59.40 64.19 o 0 10 1 5.18 14.83 37.80 o 1 10 1 122.12 221.07 56.10 o 2 10 1 146.70 207.82 43.82 o 3 10 1 6.77 17.50 24.26 o 4 10 1 0.53 11.15 39.01 o 0 11 1 98.24 199.77 58.07 o -12 0 2 121.02 124.87 46.68 o -11 0 2 261.46 243.90 40.84 o -10 0 2 421.21 561.32 151.71 o -9 0 2 160.17 168.04 14.00 o -8 0 2 733.11 881.07 156.38 o -7 0 2 5882.24 5566.49 65.35 o -6 0 2 10170.59 9233.13 44.35 o -5 0 2 14375.19 14465.87 92.19 o -4 0 2 7508.32 7458.16 92.19 o -3 0 2 2978.93 3016.64 105.03 o -2 0 2 6958.06 6601.60 9.34 o 0 0 2 4129.26 4324.17 77.43 o 1 0 2 724.09 838.81 39.94 o 2 0 2 6641.33 6515.24 159.88 o 3 0 2 317.30 429.45 168.04 o 4 0 2 174.92 210.06 157.54 o 5 0 2 2.77 21.01 23.34 o 6 0 2 55.68 119.03 120.20 o 7 0 2 7.14 26.20 29.42 o 8 0 2 147.46 169.21 26.84 o 9 0 2 359.52 456.29 79.35 o 10 0 2 253.29 410.78 149.37 o 11 0 2 5.30 67.68 163.38 o -12 1 2 20.01 13.64 4.67 o -11 1 2 4.98 22.17 88.69 o -10 1 2 47.45 55.74 55.32 o -9 1 2 22.55 44.70 90.54 o -8 1 2 746.61 771.91 57.79 o -7 1 2 884.25 961.71 140.62 o -6 1 2 667.81 594.34 8.99 o -5 1 2 1735.85 1735.66 8.17 o -4 1 2 3521.83 3468.17 133.04 o -3 1 2 511.35 528.65 35.48 o -2 1 2 557.90 599.30 19.78 o -1 1 2 1871.81 2087.66 85.44 o 0 1 2 3435.36 3491.41 40.02 o 1 1 2 34.13 51.07 12.45 o 2 1 2 8020.27 8023.01 629.58 o 3 1 2 428.62 532.76 60.96 o 4 1 2 1564.17 1571.72 48.46 o 5 1 2 152.79 174.00 18.86 o 6 1 2 241.01 258.41 49.67 o 7 1 2 91.12 144.78 51.35 o 8 1 2 509.28 469.11 21.31 o 9 1 2 878.64 770.21 124.87 o 10 1 2 651.17 618.17 52.87 o 11 1 2 468.59 405.28 31.00 o -11 2 2 26.68 71.75 75.99 o -10 2 2 20.69 28.62 92.00 o -9 2 2 446.81 404.00 68.27 o -8 2 2 2325.97 2189.86 19.26 o -7 2 2 178.60 187.80 31.05 o -6 2 2 1475.63 1648.31 25.79 o -5 2 2 755.69 774.20 20.79 o -4 2 2 1700.94 1912.39 57.75 o -3 2 2 15556.77 15083.77 64.18 o -2 2 2 66543.95 62557.11 199.13 o -1 2 2 22.77 53.69 36.56 o 0 2 2 5602.38 5345.61 116.97 o 1 2 2 1235.27 1396.56 30.61 o 2 2 2 9798.57 9156.32 589.40 o 3 2 2 6208.90 5777.32 80.41 o 4 2 2 4280.95 4023.62 68.49 o 5 2 2 762.95 811.99 29.48 o 6 2 2 802.09 801.22 34.46 o 7 2 2 200.26 301.52 77.93 o 8 2 2 35.05 45.52 33.56 o 9 2 2 25.40 56.12 50.36 o 10 2 2 10.17 16.34 113.20 o 11 2 2 621.89 561.32 16.34 o -11 3 2 21.11 34.54 54.11 o -10 3 2 131.91 113.24 5.83 o -9 3 2 226.83 268.05 25.96 o -8 3 2 207.46 242.47 68.17 o -7 3 2 179.18 156.07 72.51 o -6 3 2 3.14 27.29 16.10 o -5 3 2 495.56 546.52 31.89 o -4 3 2 954.29 962.35 67.48 o -3 3 2 2212.94 2286.29 97.81 o -2 3 2 4288.52 4038.33 82.87 o -1 3 2 128.62 194.84 46.42 o 0 3 2 3234.64 3088.81 75.85 o 1 3 2 45.03 50.70 10.38 o 2 3 2 311.94 414.85 41.82 o 3 3 2 1091.49 1066.80 150.96 o 4 3 2 13.56 54.44 61.21 o 5 3 2 295.93 382.45 51.35 o 6 3 2 588.18 611.23 53.68 o 7 3 2 344.83 313.93 89.27 o 8 3 2 152.48 247.97 46.62 o 9 3 2 22.63 17.50 106.27 o 10 3 2 135.31 152.73 48.34 o 11 3 2 7.91 18.67 148.21 o -11 4 2 113.91 135.28 67.10 o -10 4 2 108.75 121.24 45.00 o -9 4 2 64.26 76.38 8.17 o -8 4 2 23.47 61.96 90.84 o -7 4 2 2068.60 1891.68 63.60 o -6 4 2 450.92 433.84 37.93 o -5 4 2 53.97 90.78 11.55 o -4 4 2 387.92 412.89 26.46 o -3 4 2 420.55 452.84 66.22 o -2 4 2 1925.87 1863.95 63.24 o -1 4 2 2149.03 2157.33 32.51 o 0 4 2 227.02 261.86 45.18 o 1 4 2 5.10 8.58 8.63 o 2 4 2 12.51 30.45 10.70 o 3 4 2 590.88 659.18 26.42 o 4 4 2 8.98 33.74 61.08 o 5 4 2 889.46 883.40 81.11 o 6 4 2 1424.18 1585.06 43.27 o 7 4 2 88.67 101.53 9.34 o 8 4 2 121.38 112.21 11.58 o 9 4 2 476.25 494.22 48.20 o 10 4 2 23.62 60.14 46.46 o -10 5 2 23.36 63.48 54.70 o -9 5 2 372.19 477.69 66.80 o -8 5 2 122.80 153.33 51.76 o -7 5 2 2051.89 2183.11 64.12 o -6 5 2 599.95 589.07 38.51 o -5 5 2 3.44 5.64 10.32 o -4 5 2 19.04 42.02 47.18 o -3 5 2 0.06 1.72 8.48 o -2 5 2 824.37 866.29 13.87 o -1 5 2 418.91 522.75 41.43 o 0 5 2 16.73 20.60 17.30 o 1 5 2 587.75 531.66 54.21 o 2 5 2 28.68 43.96 11.90 o 3 5 2 559.65 582.86 36.33 o 4 5 2 1172.84 1071.80 44.48 o 5 5 2 226.10 299.19 69.28 o 6 5 2 8.72 14.49 35.18 o 7 5 2 2.83 22.28 16.10 o 8 5 2 87.50 88.95 11.48 o 9 5 2 23.51 27.80 49.87 o 10 5 2 10.78 17.50 110.47 o -10 6 2 112.90 105.82 41.54 o -9 6 2 1.78 8.17 8.10 o -8 6 2 18.98 39.86 61.07 o -7 6 2 303.78 313.74 29.76 o -6 6 2 2187.42 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