#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/44/2234495.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_2234495_Fobs loop_ _publ_author_name 'Tong, Shao-Wei' 'Song, Wen-Dong' 'Miao, Dong-Liang' 'Li, Shi-Jie' 'An, Jing-Bo' _publ_section_title ; cis-Tetraaquabis{5-[4-(1H-imidazol-1-yl-\kN^3^)phenyl]tetrazolido}manganese(II) dihydrate ; _journal_coeditor_code ZS2182 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m433 _journal_page_last m434 _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 131.056 _cell_angle_gamma 90.000 _cell_length_a 19.1342 _cell_length_b 13.2100 _cell_length_c 13.3280 _exptl_crystal_F_000 1212.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file zs2182Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 111109b in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 486.63 _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 1051.90 1010.46 92.19 o 6 0 0 37897.70 36841.31 599.01 o 8 0 0 9856.57 10358.36 374.73 o 10 0 0 2752.81 2853.38 229.47 o 12 0 0 3663.71 3552.51 203.62 o 14 0 0 2396.97 1894.80 242.24 o 16 0 0 626.36 457.74 143.67 o 3 1 0 15861.68 17523.95 126.44 o 5 1 0 1268.43 2102.40 95.04 o 7 1 0 19910.88 19214.51 213.02 o 9 1 0 1324.94 1502.32 67.64 o 11 1 0 731.62 783.97 79.72 o 13 1 0 791.31 943.92 100.81 o 15 1 0 3363.40 3273.91 181.76 o 17 1 0 266.97 305.46 97.00 o 0 2 0 65583.68 62206.05 458.54 o 2 2 0 122.38 704.94 37.93 o 4 2 0 1191.17 6464.51 94.82 o 6 2 0 2247.00 2607.61 113.13 o 8 2 0 5521.68 5479.88 123.00 o 10 2 0 850.85 1283.86 94.74 o 12 2 0 14.17 70.06 47.60 o 14 2 0 1566.89 1359.21 118.38 o 16 2 0 59.36 52.25 63.68 o 1 3 0 10696.75 10618.75 144.58 o 3 3 0 6278.84 7608.17 93.44 o 5 3 0 202.03 283.18 30.53 o 7 3 0 3929.54 4152.30 122.30 o 9 3 0 102.33 128.63 43.18 o 11 3 0 320.65 455.78 64.79 o 13 3 0 66.20 284.39 65.97 o 15 3 0 456.57 635.05 96.73 o 0 4 0 1181.21 1239.04 66.11 o 2 4 0 1931.35 1972.27 62.99 o 4 4 0 2540.06 2704.51 58.50 o 6 4 0 624.66 505.18 39.68 o 8 4 0 3851.16 3744.30 125.52 o 10 4 0 5.49 55.15 34.03 o 12 4 0 4748.36 4783.65 283.68 o 14 4 0 1921.61 1808.34 131.19 o 16 4 0 14.41 170.45 63.21 o 1 5 0 3003.24 2969.17 76.58 o 3 5 0 54.38 233.18 31.50 o 5 5 0 168.71 737.51 56.34 o 7 5 0 501.38 909.13 61.64 o 9 5 0 707.04 828.85 66.97 o 11 5 0 1332.06 1368.26 83.52 o 13 5 0 4.36 -45.07 46.90 o 15 5 0 0.66 -80.13 71.72 o 0 6 0 78.50 82.14 42.50 o 2 6 0 4607.94 4554.99 148.60 o 4 6 0 1424.31 1620.65 66.21 o 6 6 0 40.04 33.21 28.33 o 8 6 0 3043.81 3346.66 107.78 o 10 6 0 1813.18 1902.88 102.52 o 12 6 0 4004.11 3911.27 175.88 o 14 6 0 1081.69 1090.80 163.62 o 1 7 0 6503.94 6105.58 113.51 o 3 7 0 2413.70 2398.26 87.62 o 5 7 0 7951.94 7507.75 149.94 o 7 7 0 7961.50 7974.31 184.83 o 9 7 0 543.24 504.48 66.19 o 11 7 0 1821.07 1716.03 116.02 o 13 7 0 1460.96 1513.51 237.05 o 15 7 0 1473.96 1393.35 170.00 o 0 8 0 21843.62 21856.29 271.04 o 2 8 0 1758.08 1801.00 71.72 o 4 8 0 8546.73 8297.34 159.72 o 6 8 0 4360.12 4171.91 121.90 o 8 8 0 3301.04 3054.27 125.87 o 10 8 0 253.90 299.25 59.86 o 12 8 0 20.60 74.98 64.47 o 14 8 0 1413.59 1404.04 136.79 o 1 9 0 1448.60 1261.68 62.83 o 3 9 0 592.89 594.72 49.64 o 5 9 0 1093.65 1124.64 67.80 o 7 9 0 205.60 359.96 51.89 o 9 9 0 397.00 589.62 67.77 o 11 9 0 523.63 525.92 100.88 o 13 9 0 14.63 -2.44 77.15 o 0 10 0 1207.77 1181.90 117.42 o 2 10 0 2862.93 2612.61 93.83 o 4 10 0 5730.04 5680.58 145.67 o 6 10 0 277.98 483.31 51.79 o 8 10 0 1165.37 1414.62 95.23 o 10 10 0 575.19 651.32 108.58 o 12 10 0 59.47 165.31 87.69 o 1 11 0 12816.70 12241.42 253.08 o 3 11 0 2122.31 2152.55 129.47 o 5 11 0 20.95 4.69 32.65 o 7 11 0 4513.72 4359.32 147.19 o 9 11 0 4.73 115.05 45.41 o 11 11 0 1359.52 1433.04 165.20 o 0 12 0 21.86 100.28 72.88 o 2 12 0 14.82 87.61 47.83 o 4 12 0 28.65 55.05 42.19 o 6 12 0 116.54 131.72 46.77 o 8 12 0 1705.72 1957.96 119.46 o 10 12 0 65.47 125.18 56.76 o 1 13 0 2396.36 2239.74 186.69 o 3 13 0 136.58 203.29 68.60 o 5 13 0 17.86 -11.55 47.19 o 7 13 0 0.93 102.05 49.94 o 9 13 0 80.46 121.71 85.24 o 0 14 0 1567.68 1272.30 138.18 o 2 14 0 1164.45 1054.42 92.74 o 4 14 0 2553.23 2327.67 122.35 o 6 14 0 38.24 135.09 51.71 o 1 15 0 63.35 -9.23 54.45 o 3 15 0 350.67 457.53 75.80 o 5 15 0 1982.75 2132.23 132.13 o -17 1 1 86.52 57.32 74.49 o -15 1 1 2237.54 2182.28 147.48 o -13 1 1 321.26 230.71 54.25 o -11 1 1 425.10 422.13 41.78 o -9 1 1 787.98 761.30 81.13 o -7 1 1 11427.43 11286.88 238.25 o -5 1 1 3034.83 3106.60 106.55 o -3 1 1 9262.97 10156.51 136.43 o 1 1 1 13913.05 13773.30 132.29 o 3 1 1 236811.88 211882.64 1513.68 o 5 1 1 426.18 1504.95 77.78 o 7 1 1 1188.16 1370.00 105.11 o 9 1 1 942.91 1132.00 76.73 o 11 1 1 1464.29 1510.65 111.47 o 13 1 1 2636.56 2750.28 161.37 o 15 1 1 454.78 385.14 74.98 o -16 2 1 671.48 788.81 102.77 o -14 2 1 3455.79 2943.57 160.97 o -12 2 1 2539.27 2568.07 133.11 o -10 2 1 91.77 583.87 69.79 o -8 2 1 15221.89 15877.92 313.78 o -6 2 1 2432.27 2628.56 68.72 o -4 2 1 12627.34 12836.17 162.82 o -2 2 1 13900.44 13356.41 123.92 o 0 2 1 35544.16 34713.20 229.72 o 2 2 1 57225.41 58295.12 289.79 o 4 2 1 28194.63 26081.49 498.91 o 6 2 1 24898.48 23979.92 300.58 o 8 2 1 183.49 215.56 44.92 o 10 2 1 1804.56 1816.10 115.94 o 12 2 1 2844.55 2616.13 149.62 o 14 2 1 373.45 388.41 75.26 o 16 2 1 67.46 351.71 79.73 o -17 3 1 212.61 194.02 64.92 o -15 3 1 749.65 720.64 89.03 o -13 3 1 4.66 25.72 64.30 o -11 3 1 5455.49 5478.54 141.98 o -9 3 1 3457.04 3566.88 99.06 o -7 3 1 308.96 243.38 28.67 o -5 3 1 4752.16 5413.98 85.37 o -3 3 1 5013.70 4915.61 57.76 o -1 3 1 7533.49 7380.17 154.69 o 1 3 1 3414.96 3475.68 58.36 o 3 3 1 13304.16 13465.94 131.66 o 5 3 1 5.00 1419.64 72.46 o 7 3 1 8509.49 9756.39 206.42 o 9 3 1 5.18 18.95 31.03 o 11 3 1 3577.10 3335.55 161.79 o 13 3 1 124.68 154.59 60.11 o 15 3 1 712.74 645.86 94.77 o -16 4 1 36.75 40.15 51.60 o -14 4 1 266.34 276.47 60.51 o -12 4 1 477.01 841.01 81.62 o -10 4 1 1282.18 1419.99 69.38 o -8 4 1 331.01 627.28 44.65 o -6 4 1 2757.79 3208.03 74.39 o -4 4 1 2015.98 2457.96 51.11 o -2 4 1 3242.64 3144.63 65.31 o 0 4 1 949.96 1084.02 46.36 o 2 4 1 26.18 43.18 16.89 o 4 4 1 652.78 1028.04 60.43 o 6 4 1 1191.97 2174.06 93.18 o 8 4 1 1245.93 1019.23 74.94 o 10 4 1 477.96 699.15 65.04 o 12 4 1 132.51 309.47 64.18 o 14 4 1 63.31 71.34 78.38 o -17 5 1 57.17 322.62 172.80 o -15 5 1 3162.91 3187.29 285.74 o -13 5 1 1441.35 1367.85 109.94 o -11 5 1 1856.96 1866.97 101.42 o -9 5 1 6968.01 7391.33 171.24 o -7 5 1 7132.72 6865.22 120.75 o -5 5 1 1003.87 1181.14 42.82 o -3 5 1 718.76 787.45 45.27 o -1 5 1 9929.16 9218.30 208.17 o 1 5 1 6386.66 6711.24 95.58 o 3 5 1 885.78 1126.48 34.24 o 5 5 1 51.24 529.38 40.76 o 7 5 1 3365.05 3188.89 186.46 o 9 5 1 77.29 84.99 46.56 o 11 5 1 2800.00 2794.50 124.78 o 13 5 1 357.99 369.73 91.92 o 15 5 1 1747.11 1703.45 180.91 o -16 6 1 273.87 263.68 221.89 o -14 6 1 964.64 970.52 133.01 o -12 6 1 211.63 162.98 55.85 o -10 6 1 6.59 11.83 32.14 o -8 6 1 10190.33 10485.06 160.72 o -6 6 1 703.07 616.59 35.28 o -4 6 1 24.25 41.45 25.22 o -2 6 1 39.99 29.31 26.41 o 0 6 1 12975.18 12550.47 121.52 o 2 6 1 717.73 775.10 31.68 o 4 6 1 610.17 573.28 33.55 o 6 6 1 1356.68 1708.17 80.67 o 8 6 1 1598.06 1582.25 89.46 o 10 6 1 5.48 20.15 51.18 o 12 6 1 206.62 400.34 74.44 o 14 6 1 813.48 744.38 233.06 o -15 7 1 36.68 31.67 75.08 o -13 7 1 174.44 268.03 91.39 o -11 7 1 564.17 604.13 77.59 o -9 7 1 6605.99 7229.53 203.32 o -7 7 1 1069.64 966.54 45.65 o -5 7 1 581.66 787.23 51.89 o -3 7 1 369.43 345.69 39.56 o -1 7 1 1476.91 1695.96 48.84 o 1 7 1 69.34 109.74 16.68 o 3 7 1 474.91 596.60 47.25 o 5 7 1 501.80 452.82 31.20 o 7 7 1 2182.54 2179.21 104.65 o 9 7 1 243.06 196.21 54.20 o 11 7 1 32.64 109.12 78.02 o 13 7 1 488.08 549.12 115.52 o -14 8 1 804.79 946.46 155.84 o -12 8 1 1555.83 1396.27 171.80 o -10 8 1 2904.04 2900.94 142.24 o -8 8 1 598.89 629.95 61.43 o -6 8 1 1091.91 1081.01 64.18 o -4 8 1 6591.83 7001.28 141.37 o -2 8 1 5994.23 5633.76 119.56 o 0 8 1 2861.52 2574.06 59.23 o 2 8 1 1657.76 1657.51 80.07 o 4 8 1 1072.28 1080.54 64.89 o 6 8 1 4014.66 3809.50 135.18 o 8 8 1 4994.02 4918.26 164.75 o 10 8 1 604.22 958.38 97.19 o 12 8 1 1030.53 1034.49 143.73 o -13 9 1 1203.49 1166.40 185.17 o -11 9 1 2423.92 2164.64 179.58 o -9 9 1 578.28 624.95 62.87 o -7 9 1 3682.41 3656.03 119.49 o -5 9 1 1538.61 1473.01 69.71 o -3 9 1 8595.80 8335.97 157.29 o -1 9 1 29240.50 28072.19 210.16 o 1 9 1 373.59 402.25 43.07 o 3 9 1 4862.77 4821.18 143.20 o 5 9 1 13769.37 13157.92 227.30 o 7 9 1 5474.01 5226.47 168.46 o 9 9 1 152.02 223.36 56.44 o 11 9 1 4593.69 4603.58 318.66 o 13 9 1 1289.40 1448.05 167.22 o -14 10 1 2176.03 2240.24 207.84 o -12 10 1 175.15 167.13 73.62 o -10 10 1 822.23 860.77 126.79 o -8 10 1 4064.55 4577.96 158.19 o -6 10 1 29.38 276.83 41.19 o -4 10 1 3353.12 3230.31 107.37 o -2 10 1 390.84 450.26 58.26 o 0 10 1 12.18 -16.02 39.31 o 2 10 1 2827.99 2810.54 110.48 o 4 10 1 9969.62 9730.33 196.91 o 6 10 1 52.61 34.88 38.31 o 8 10 1 195.06 256.33 49.27 o 10 10 1 422.70 413.49 78.62 o 12 10 1 912.15 878.13 168.61 o -13 11 1 244.39 108.25 81.59 o -11 11 1 2.84 -54.86 69.66 o -9 11 1 373.29 380.08 76.28 o -7 11 1 21.42 86.20 40.98 o -5 11 1 98.01 376.80 44.94 o -3 11 1 104.96 172.69 63.97 o -1 11 1 621.95 503.19 58.88 o 1 11 1 113.39 175.42 81.79 o 3 11 1 421.57 471.05 74.52 o 5 11 1 13.66 23.92 37.89 o 7 11 1 40.06 17.43 47.09 o 9 11 1 208.48 390.20 70.91 o 11 11 1 265.67 450.49 109.10 o -10 12 1 6.04 -45.47 50.24 o -8 12 1 2355.95 2587.32 119.89 o -6 12 1 57.97 81.33 42.93 o -4 12 1 945.55 948.12 86.93 o -2 12 1 1134.37 1057.82 85.23 o 0 12 1 236.41 366.27 101.95 o 2 12 1 11425.24 11450.88 344.36 o 4 12 1 1790.85 1764.65 108.26 o 6 12 1 841.96 823.51 72.88 o 8 12 1 704.07 794.43 81.74 o 10 12 1 487.57 455.03 85.18 o -9 13 1 727.65 636.97 120.81 o -7 13 1 1976.85 2034.60 112.51 o -5 13 1 902.73 770.71 73.63 o -3 13 1 12.93 27.82 48.94 o -1 13 1 2828.86 2577.89 173.84 o 1 13 1 19.02 34.81 53.31 o 3 13 1 1085.58 1299.39 101.65 o 5 13 1 1391.72 1445.75 111.19 o 7 13 1 251.37 246.63 70.96 o -8 14 1 318.95 692.99 95.68 o -6 14 1 204.74 292.76 56.05 o -4 14 1 19.80 21.19 47.16 o -2 14 1 230.07 106.60 75.57 o 0 14 1 784.00 736.89 79.36 o 2 14 1 727.70 849.84 89.06 o 4 14 1 1193.25 1104.41 98.63 o 6 14 1 361.57 355.55 66.33 o -5 15 1 3575.47 3731.24 157.57 o -3 15 1 847.97 870.20 90.50 o -1 15 1 533.52 471.34 121.01 o 1 15 1 123.90 63.54 47.47 o 3 15 1 1.86 118.94 48.98 o -18 0 2 147.60 196.74 112.54 o -16 0 2 1393.08 1416.71 208.72 o -14 0 2 2684.79 2970.21 193.09 o -12 0 2 2563.47 2428.32 155.65 o -10 0 2 589.56 395.88 96.97 o -8 0 2 9715.24 9188.68 320.46 o -6 0 2 3199.73 3164.66 164.42 o -4 0 2 16796.96 16889.61 287.33 o 0 0 2 9442.29 9439.30 152.08 o 2 0 2 82.91 60.00 35.82 o 4 0 2 36317.60 35715.67 757.84 o 6 0 2 35113.72 35129.29 702.37 o 8 0 2 13.30 -7.04 51.93 o 10 0 2 7099.58 6788.93 281.00 o 12 0 2 1609.29 1632.64 156.62 o 14 0 2 145.52 42.70 87.40 o -17 1 2 49.51 298.75 75.14 o -15 1 2 1948.00 1882.78 134.44 o -13 1 2 812.77 673.48 76.33 o -11 1 2 2302.81 2165.73 113.47 o -9 1 2 479.47 485.85 68.36 o -7 1 2 4224.11 4557.68 148.77 o -5 1 2 12278.72 11874.22 280.95 o -3 1 2 3199.37 3186.91 64.74 o -1 1 2 6079.47 6588.89 118.65 o 1 1 2 7157.21 8969.70 136.11 o 3 1 2 7278.13 7406.69 149.77 o 5 1 2 931.23 1400.20 79.88 o 7 1 2 8679.49 8020.04 182.87 o 9 1 2 1415.64 1647.81 111.42 o 11 1 2 660.22 680.56 85.86 o 13 1 2 159.34 162.38 62.43 o 15 1 2 279.73 207.27 77.60 o -18 2 2 5.59 -30.44 69.39 o -16 2 2 270.63 190.74 59.42 o -14 2 2 126.55 193.65 62.10 o -12 2 2 0.34 174.58 36.33 o -10 2 2 523.38 461.98 42.03 o -8 2 2 70.77 199.24 93.78 o -6 2 2 5897.69 6311.55 124.96 o -4 2 2 593.38 597.85 30.53 o -2 2 2 112.17 177.41 15.35 o 0 2 2 1055.00 2951.09 57.76 o 2 2 2 2862.47 6607.82 137.03 o 4 2 2 270.65 271.39 35.28 o 6 2 2 35535.61 34911.63 401.81 o 8 2 2 79.65 1195.94 93.45 o 10 2 2 1435.92 1326.18 109.81 o 12 2 2 365.20 469.25 78.18 o 14 2 2 5.85 37.25 52.30 o -17 3 2 2209.13 1968.08 148.19 o -15 3 2 2560.81 2609.78 153.49 o -13 3 2 4.70 50.24 45.38 o -11 3 2 3902.72 3840.01 118.57 o -9 3 2 10734.70 11229.93 198.15 o -7 3 2 13.40 460.14 33.94 o -5 3 2 6.52 300.00 52.71 o -3 3 2 25470.67 24464.95 199.66 o -1 3 2 29790.50 28865.11 215.15 o 1 3 2 2516.98 3174.34 84.79 o 3 3 2 4390.30 4142.68 100.16 o 5 3 2 6.71 38.64 31.53 o 7 3 2 7907.31 7825.17 178.05 o 9 3 2 1038.51 932.09 75.17 o 11 3 2 501.58 390.56 62.99 o 13 3 2 925.68 968.61 104.67 o -18 4 2 722.42 637.65 126.75 o -16 4 2 2244.41 2393.67 151.56 o -14 4 2 1130.06 1116.84 99.25 o -12 4 2 625.93 634.51 56.29 o -10 4 2 3102.09 2744.15 88.78 o -8 4 2 26884.01 26184.90 241.63 o -6 4 2 27.01 82.92 23.45 o -4 4 2 2118.24 2120.33 42.27 o -2 4 2 24529.33 23774.21 155.84 o 0 4 2 2271.88 2353.17 58.39 o 2 4 2 1619.21 1989.60 61.53 o 4 4 2 20797.42 20493.66 204.57 o 6 4 2 2523.47 2784.06 148.65 o 8 4 2 1117.73 1312.79 92.29 o 10 4 2 5343.81 5234.54 170.38 o 12 4 2 934.74 905.82 99.18 o 14 4 2 836.53 832.66 106.78 o -17 5 2 76.69 169.21 77.32 o -15 5 2 249.44 237.09 57.57 o -13 5 2 64.00 23.06 40.18 o -11 5 2 64.57 104.00 40.61 o -9 5 2 7.74 46.67 21.74 o -7 5 2 5473.57 5658.05 95.82 o -5 5 2 636.42 751.99 29.40 o -3 5 2 218.40 208.67 20.19 o -1 5 2 1183.93 1345.35 55.89 o 1 5 2 297.31 985.23 43.98 o 3 5 2 817.51 1007.90 46.08 o 5 5 2 3361.00 3514.07 107.80 o 7 5 2 518.80 718.79 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