#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216580.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_2216580_Fobs loop_ _publ_author_name 'Lin, Jiao-Min' 'Guan, Yang-Fan' 'Dong, Wen' _publ_section_title ; Diaquabis[5-(1H-tetrazol-5-ylamino-\kN^4^)tetrazolato-\kN^1^]manganese(II) dihydrate ; _journal_coeditor_code HY2096 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3017 _journal_volume 63 _journal_year 2007 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 14.8048 _cell_length_b 6.8674 _cell_length_c 15.1623 _exptl_crystal_F_000 940.00 _reflns_d_resolution_high 0.7704 _[local]_cod_data_source_file hy2096Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mn1 in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.32 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, 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 2 0 0 5217.52 5959.67 78.49 o 4 0 0 50031.92 59880.22 724.24 o 6 0 0 6744.88 7645.87 98.07 o 8 0 0 13260.87 14849.08 188.21 o 10 0 0 5699.14 5543.61 104.01 o 12 0 0 1891.46 2147.89 114.06 o 14 0 0 3945.44 3946.42 156.49 o 16 0 0 10.59 -56.46 56.46 o 18 0 0 333.17 176.77 120.52 o 2 1 0 730.59 601.88 12.26 o 4 1 0 62.95 61.54 7.06 o 6 1 0 2621.42 2517.99 30.34 o 8 1 0 3064.23 3119.52 48.88 o 10 1 0 1159.95 1220.93 30.34 o 12 1 0 118.31 89.02 24.11 o 14 1 0 302.25 288.11 42.01 o 16 1 0 96.46 126.23 77.43 o 18 1 0 14.00 68.78 71.94 o 0 2 0 57755.01 52809.15 736.98 o 2 2 0 103.13 109.27 7.93 o 4 2 0 1480.50 1155.44 19.51 o 6 2 0 7595.88 7017.56 73.76 o 8 2 0 2145.29 2039.88 33.96 o 10 2 0 5220.13 4894.71 71.00 o 12 2 0 1363.14 1260.89 67.19 o 14 2 0 3172.04 3019.38 114.53 o 16 2 0 244.43 145.93 72.29 o 18 2 0 491.47 454.52 205.39 o 2 3 0 1088.45 1169.58 22.41 o 4 3 0 1106.41 1205.82 21.22 o 6 3 0 689.47 682.26 22.16 o 8 3 0 2688.41 2967.15 48.93 o 10 3 0 581.44 549.40 36.98 o 12 3 0 0.28 38.80 32.83 o 14 3 0 2773.54 2798.07 164.28 o 16 3 0 13.18 23.55 81.49 o 18 3 0 0.36 -36.10 71.96 o 0 4 0 1161.82 1264.11 39.52 o 2 4 0 818.39 1030.12 24.35 o 4 4 0 3540.41 3575.36 52.34 o 6 4 0 1696.54 1797.18 35.26 o 8 4 0 597.00 676.55 59.70 o 10 4 0 220.18 288.21 52.77 o 12 4 0 256.64 289.89 52.13 o 14 4 0 430.11 474.62 63.13 o 16 4 0 196.13 203.87 88.96 o 2 5 0 77.79 140.75 20.92 o 4 5 0 103.21 109.85 23.40 o 6 5 0 43.01 20.19 25.78 o 8 5 0 1.79 -27.17 28.35 o 10 5 0 500.43 467.34 60.34 o 12 5 0 117.05 59.72 44.26 o 14 5 0 414.60 464.31 79.96 o 0 6 0 8.69 17.03 35.04 o 2 6 0 124.41 147.32 37.11 o 4 6 0 584.27 689.00 45.74 o 6 6 0 1134.50 1268.23 70.44 o 8 6 0 567.89 533.91 81.16 o 10 6 0 57.31 54.61 46.04 o 12 6 0 417.79 467.06 79.69 o 14 6 0 139.87 132.97 68.86 o 2 7 0 0.00 -9.42 34.05 o 4 7 0 0.47 47.79 42.85 o 6 7 0 41.94 13.39 42.41 o 8 7 0 127.67 166.32 56.74 o 10 7 0 245.96 194.46 69.80 o 0 8 0 82.32 -5.19 64.16 o 2 8 0 491.14 287.55 75.39 o 4 8 0 37.27 103.06 58.24 o 6 8 0 321.97 334.32 97.62 o 8 8 0 251.08 260.09 89.61 o 1 1 1 22522.27 20771.99 151.65 o 2 1 1 3.94 1.30 2.93 o 3 1 1 1253.42 1137.02 13.75 o 4 1 1 1359.14 1273.83 15.05 o 5 1 1 3451.98 3155.12 25.54 o 6 1 1 483.07 466.79 9.76 o 7 1 1 12415.58 12584.20 80.42 o 8 1 1 7628.44 8090.95 56.71 o 9 1 1 1715.00 1693.06 21.77 o 10 1 1 2.07 -6.00 8.76 o 11 1 1 1979.81 2012.28 31.79 o 12 1 1 161.84 146.75 14.81 o 13 1 1 2110.73 2162.77 41.57 o 14 1 1 1447.73 1423.72 59.18 o 15 1 1 762.50 754.07 64.48 o 16 1 1 15.59 94.20 47.23 o 17 1 1 437.91 631.61 135.39 o 18 1 1 0.44 42.28 50.61 o 19 1 1 309.15 285.56 77.80 o 0 2 1 43227.23 49985.99 516.91 o 1 2 1 505.00 635.79 11.26 o 2 2 1 14807.08 15887.20 106.45 o 3 2 1 244.07 229.68 8.00 o 4 2 1 83.06 95.18 5.73 o 5 2 1 851.90 957.35 12.55 o 6 2 1 578.07 703.10 12.12 o 7 2 1 293.99 351.51 10.11 o 8 2 1 353.77 470.61 13.28 o 9 2 1 15.13 9.33 8.43 o 10 2 1 804.64 792.91 19.70 o 11 2 1 836.12 887.82 28.62 o 12 2 1 234.91 278.79 22.65 o 13 2 1 7.56 -1.49 20.20 o 14 2 1 81.54 30.01 29.65 o 15 2 1 534.69 626.82 49.22 o 16 2 1 6.02 -9.08 37.09 o 17 2 1 10.59 37.13 50.08 o 18 2 1 15.70 90.39 55.22 o 1 3 1 12317.36 11281.76 78.63 o 2 3 1 1.89 -5.22 5.22 o 3 3 1 6521.54 5722.16 48.11 o 4 3 1 60.85 56.25 7.03 o 5 3 1 3047.60 2752.06 32.13 o 6 3 1 134.28 140.44 8.24 o 7 3 1 8301.22 7967.55 58.69 o 8 3 1 70.52 59.72 10.69 o 9 3 1 388.09 360.94 18.55 o 10 3 1 396.45 382.56 24.58 o 11 3 1 1810.29 1708.60 67.67 o 12 3 1 9.04 -12.70 21.44 o 13 3 1 877.47 810.13 48.44 o 14 3 1 9.63 -2.84 25.36 o 15 3 1 554.76 567.30 56.44 o 16 3 1 2.34 -32.74 32.74 o 17 3 1 261.61 229.04 62.46 o 18 3 1 2.26 13.02 53.37 o 0 4 1 7456.58 7171.25 82.99 o 1 4 1 685.89 627.71 13.67 o 2 4 1 1.76 6.68 7.25 o 3 4 1 553.62 504.77 12.95 o 4 4 1 251.09 236.86 11.26 o 5 4 1 8.06 -4.06 8.64 o 6 4 1 291.83 247.93 16.32 o 7 4 1 443.85 438.65 24.51 o 8 4 1 181.88 149.22 18.54 o 9 4 1 53.16 14.22 20.83 o 10 4 1 39.01 59.38 24.89 o 11 4 1 63.95 54.89 24.23 o 12 4 1 216.24 270.51 34.89 o 13 4 1 92.92 29.92 29.08 o 14 4 1 18.87 28.86 30.99 o 15 4 1 425.78 333.63 46.48 o 16 4 1 0.07 55.77 45.38 o 17 4 1 3.54 -8.86 56.23 o 1 5 1 212.49 271.32 15.63 o 2 5 1 36.82 31.88 12.11 o 3 5 1 401.46 469.60 21.66 o 4 5 1 246.01 258.54 19.80 o 5 5 1 349.15 363.90 25.61 o 6 5 1 85.03 54.27 18.85 o 7 5 1 1983.05 2282.61 62.23 o 8 5 1 106.20 54.55 21.35 o 9 5 1 274.21 246.67 32.75 o 10 5 1 432.69 447.86 38.98 o 11 5 1 1043.34 1140.41 59.14 o 12 5 1 470.42 479.46 45.63 o 13 5 1 917.51 1186.80 70.51 o 14 5 1 179.88 194.12 45.69 o 15 5 1 537.79 487.27 60.38 o 0 6 1 445.00 457.65 40.91 o 1 6 1 46.38 30.24 20.63 o 2 6 1 116.35 112.22 21.27 o 3 6 1 166.71 169.13 23.23 o 4 6 1 2.71 -4.28 19.58 o 5 6 1 5.25 -20.69 20.69 o 6 6 1 5.38 19.39 22.63 o 7 6 1 128.14 123.77 28.45 o 8 6 1 165.21 124.08 30.45 o 9 6 1 87.75 63.15 29.65 o 10 6 1 2.52 -27.11 27.11 o 11 6 1 108.83 132.30 42.15 o 12 6 1 3.04 -22.07 37.66 o 13 6 1 93.04 129.38 47.41 o 14 6 1 86.36 66.75 45.65 o 1 7 1 514.77 535.74 42.35 o 2 7 1 20.08 59.62 28.22 o 3 7 1 597.66 653.88 44.15 o 4 7 1 0.06 0.95 29.00 o 5 7 1 207.31 184.59 35.82 o 6 7 1 0.35 -25.32 28.98 o 7 7 1 758.47 713.57 49.65 o 8 7 1 34.93 0.32 34.95 o 9 7 1 32.70 22.74 36.67 o 10 7 1 12.96 33.18 41.52 o 11 7 1 176.59 178.51 49.77 o 0 8 1 178.48 185.08 68.60 o 1 8 1 1.06 -10.22 37.49 o 2 8 1 349.88 292.81 47.17 o 3 8 1 0.52 20.65 36.24 o 4 8 1 16.79 2.58 39.38 o 5 8 1 38.75 41.18 53.26 o 6 8 1 3.28 -8.32 40.89 o 7 8 1 3.00 29.24 47.19 o 8 8 1 3.56 -24.73 46.73 o 0 0 2 991.76 858.34 39.70 o 1 0 2 6975.40 6799.10 87.82 o 2 0 2 478.11 570.93 10.97 o 3 0 2 1482.82 1496.88 23.17 o 4 0 2 15006.80 15838.94 142.49 o 5 0 2 7082.67 7918.74 76.19 o 6 0 2 12145.42 12633.96 115.77 o 7 0 2 496.10 492.22 18.36 o 8 0 2 530.66 521.16 17.31 o 9 0 2 206.35 198.14 15.52 o 10 0 2 1375.62 1502.69 32.02 o 11 0 2 565.69 666.92 29.41 o 12 0 2 71.23 113.08 23.76 o 13 0 2 1622.03 1670.08 57.57 o 14 0 2 1956.91 2105.65 66.39 o 15 0 2 152.48 107.04 38.32 o 16 0 2 63.13 161.45 59.12 o 17 0 2 12.53 -48.38 48.38 o 18 0 2 778.47 873.10 119.52 o 19 0 2 58.23 -12.97 115.10 o 1 1 2 90.33 65.51 4.15 o 2 1 2 76.72 84.50 5.12 o 3 1 2 272.64 234.43 6.75 o 4 1 2 4659.57 4084.98 30.15 o 5 1 2 976.99 860.78 13.00 o 6 1 2 73.44 45.48 5.51 o 7 1 2 429.12 472.14 11.39 o 8 1 2 1.29 17.99 6.35 o 9 1 2 131.53 113.38 9.26 o 10 1 2 427.41 466.59 14.73 o 11 1 2 233.43 226.89 16.22 o 12 1 2 856.25 808.49 26.14 o 13 1 2 171.83 151.00 19.05 o 14 1 2 65.67 43.09 19.37 o 15 1 2 48.67 41.03 24.98 o 16 1 2 35.09 117.65 39.05 o 17 1 2 36.46 27.01 46.48 o 18 1 2 30.32 -13.56 63.90 o 0 2 2 11579.09 9482.49 94.29 o 1 2 2 16796.84 14034.85 92.25 o 2 2 2 3047.54 2701.61 29.72 o 3 2 2 4744.73 3956.41 36.76 o 4 2 2 6940.84 5838.06 43.73 o 5 2 2 467.59 399.83 8.81 o 6 2 2 3330.09 2976.37 25.41 o 7 2 2 70.93 62.54 6.72 o 8 2 2 3484.99 3168.09 30.04 o 9 2 2 232.21 212.47 11.82 o 10 2 2 1802.58 1640.82 32.13 o 11 2 2 95.22 110.60 16.25 o 12 2 2 774.60 753.41 30.65 o 13 2 2 168.00 90.01 21.77 o 14 2 2 2868.69 2749.50 77.44 o 15 2 2 14.78 19.98 38.80 o 16 2 2 376.50 333.42 46.05 o 17 2 2 25.50 66.03 48.88 o 18 2 2 668.90 669.72 81.09 o 1 3 2 4262.83 4396.56 34.94 o 2 3 2 49.03 44.76 6.27 o 3 3 2 15.69 22.54 6.28 o 4 3 2 137.75 127.40 8.24 o 5 3 2 207.27 259.36 10.57 o 6 3 2 265.66 298.71 10.65 o 7 3 2 10.92 30.00 8.97 o 8 3 2 2642.17 2734.68 35.77 o 9 3 2 26.67 6.80 13.17 o 10 3 2 1234.98 1353.92 38.74 o 11 3 2 20.32 20.00 20.06 o 12 3 2 353.67 302.51 30.72 o 13 3 2 181.50 225.53 31.03 o 14 3 2 195.47 219.80 38.49 o 15 3 2 25.12 87.83 34.19 o 16 3 2 11.23 49.04 38.73 o 17 3 2 15.43 1.70 49.10 o 0 4 2 19248.25 20730.55 184.80 o 1 4 2 293.98 337.34 10.84 o 2 4 2 7201.60 7624.32 61.26 o 3 4 2 127.43 140.37 10.04 o 4 4 2 1435.51 1541.00 26.53 o 5 4 2 41.08 44.59 9.52 o 6 4 2 3501.76 3678.14 48.02 o 7 4 2 4.23 14.50 12.68 o 8 4 2 2232.70 2258.18 42.29 o 9 4 2 46.59 70.33 19.97 o 10 4 2 1222.97 1341.47 52.96 o 11 4 2 13.49 7.61 24.16 o 12 4 2 940.84 980.12 50.37 o 13 4 2 127.67 152.31 32.20 o 14 4 2 1246.09 1396.70 78.71 o 15 4 2 40.56 -1.87 36.38 o 16 4 2 292.47 331.48 57.66 o 17 4 2 3.98 38.64 48.41 o 1 5 2 199.52 212.62 18.57 o 2 5 2 2.77 5.41 12.92 o 3 5 2 47.10 27.54 13.91 o 4 5 2 17.97 11.39 14.15 o 5 5 2 86.65 85.54 17.22 o 6 5 2 1.61 6.63 15.80 o 7 5 2 28.08 50.18 19.26 o 8 5 2 1.17 -14.64 22.81 o 9 5 2 13.05 -4.46 24.67 o 10 5 2 47.67 -16.95 25.14 o 11 5 2 680.18 621.47 44.60 o 12 5 2 133.95 117.91 33.09 o 13 5 2 118.53 114.29 35.64 o 14 5 2 49.61 40.18 39.40 o 15 5 2 25.82 3.94 45.18 o 0 6 2 3524.71 3640.35 106.84 o 1 6 2 54.26 39.89 20.22 o 2 6 2 2686.07 2772.57 61.46 o 3 6 2 0.27 -18.96 18.96 o 4 6 2 333.19 311.43 29.90 o 5 6 2 0.90 -2.76 20.34 o 6 6 2 982.11 978.14 43.89 o 7 6 2 7.43 3.91 23.92 o 8 6 2 705.77 680.48 46.07 o 9 6 2 0.31 -21.35 27.44 o 10 6 2 403.81 365.07 38.97 o 11 6 2 39.36 37.14 36.35 o 12 6 2 471.37 517.47 56.79 o 13 6 2 64.24 21.09 41.86 o 14 6 2 308.93 331.00 74.83 o 1 7 2 63.22 68.30 27.88 o 2 7 2 0.11 -22.34 25.64 o 3 7 2 20.82 7.07 26.76 o 4 7 2 1.58 -8.35 28.59 o 5 7 2 27.86 -27.01 29.44 o 6 7 2 171.23 153.18 33.28 o 7 7 2 22.62 39.37 32.47 o 8 7 2 59.35 3.13 46.24 o 9 7 2 15.63 28.52 37.02 o 10 7 2 102.12 138.72 42.98 o 11 7 2 254.32 416.36 57.30 o 0 8 2 20.79 116.13 65.29 o 1 8 2 2.71 -32.15 35.12 o 2 8 2 119.66 152.82 43.73 o 3 8 2 24.62 33.22 41.25 o 4 8 2 50.59 11.78 45.37 o 5 8 2 13.81 37.90 40.85 o 6 8 2 147.82 171.53 51.15 o 7 8 2 1.50 -26.94 44.52 o 8 8 2 158.98 178.49 54.93 o 1 1 3 9.44 -0.14 4.67 o 2 1 3 1059.37 1020.03 12.72 o 3 1 3 4493.21 4145.89 33.56 o 4 1 3 562.67 556.31 9.68 o 5 1 3 6668.22 6166.41 45.45 o 6 1 3 2558.99 2689.81 24.93 o 7 1 3 2624.00 2377.02 24.30 o 8 1 3 75.99 80.48 7.62 o 9 1 3 4148.49 4297.82 40.40 o 10 1 3 2343.49 2494.03 34.19 o 11 1 3 449.17 503.11 22.58 o 12 1 3 83.43 90.28 15.96 o 13 1 3 4903.84 4637.14 69.02 o 14 1 3 58.70 72.73 20.29 o 15 1 3 802.12 962.99 41.51 o 16 1 3 5.21 11.29 26.10 o 17 1 3 974.73 1135.58 198.48 o 18 1 3 23.51 35.66 67.10 o 0 2 3 4567.86 4451.19 48.22 o 1 2 3 11050.29 11136.77 76.42 o 2 2 3 1171.26 1319.54 15.82 o 3 2 3 1889.86 1860.28 20.04 o 4 2 3 1759.50 1890.04 21.57 o 5 2 3 506.79 452.20 12.87 o 6 2 3 52.62 57.31 7.27 o 7 2 3 174.73 187.61 9.88 o 8 2 3 5.79 7.47 7.90 o 9 2 3 472.76 581.74 18.48 o 10 2 3 107.97 121.13 14.13 o 11 2 3 41.48 41.20 14.87 o 12 2 3 38.00 47.96 17.20 o 13 2 3 1094.15 1107.47 40.89 o 14 2 3 339.45 291.27 30.95 o 15 2 3 12.23 -14.38 26.25 o 16 2 3 2.38 33.78 34.18 o 17 2 3 26.56 27.02 37.85 o 18 2 3 23.69 176.52 59.75 o 1 3 3 7626.19 6810.12 52.07 o 2 3 3 77.87 80.06 7.06 o 3 3 3 3033.09 2712.01 28.24 o 4 3 3 282.52 251.12 10.05 o 5 3 3 2959.82 2587.83 29.22 o 6 3 3 1343.41 1329.12 26.47 o 7 3 3 2687.25 2471.70 33.76 o 8 3 3 905.37 897.83 23.51 o 9 3 3 2203.74 2101.57 39.81 o 10 3 3 248.19 269.05 21.98 o 11 3 3 12.20 3.26 19.09 o 12 3 3 4.49 -5.12 19.02 o 13 3 3 1731.45 1696.53 59.61 o 14 3 3 62.76 54.11 29.56 o 15 3 3 112.34 100.15 39.65 o 16 3 3 4.28 -15.60 37.97 o 17 3 3 341.49 289.52 61.78 o 0 4 3 1420.01 1392.67 31.27 o 1 4 3 862.61 851.61 14.84 o 2 4 3 529.84 529.70 15.72 o 3 4 3 806.41 849.11 19.18 o 4 4 3 56.93 49.60 11.88 o 5 4 3 505.96 501.17 18.11 o 6 4 3 36.86 22.25 12.12 o 7 4 3 97.71 82.28 15.50 o 8 4 3 0.67 -13.56 13.56 o 9 4 3 263.62 226.47 21.64 o 10 4 3 45.08 79.14 21.28 o 11 4 3 6.76 8.35 23.70 o 12 4 3 66.18 99.39 28.06 o 13 4 3 1001.88 986.15 56.40 o 14 4 3 35.95 34.52 33.24 o 15 4 3 0.01 -4.78 36.44 o 16 4 3 51.92 77.44 58.06 o 1 5 3 2471.98 2697.99 42.80 o 2 5 3 121.43 148.41 14.77 o 3 5 3 965.81 1040.76 36.90 o 4 5 3 7.42 5.65 14.43 o 5 5 3 103.72 90.11 16.83 o 6 5 3 40.78 45.60 15.77 o 7 5 3 2588.18 2730.26 52.63 o 8 5 3 1464.90 1585.34 47.85 o 9 5 3 397.36 392.65 37.06 o 10 5 3 295.57 331.10 36.07 o 11 5 3 405.35 503.98 41.44 o 12 5 3 0.51 -9.41 28.40 o 13 5 3 342.03 299.11 46.01 o 14 5 3 30.05 -20.39 43.35 o 15 5 3 329.04 349.32 62.67 o 0 6 3 902.47 995.15 62.65 o 1 6 3 858.06 895.16 38.96 o 2 6 3 166.24 145.20 29.06 o 3 6 3 532.27 547.52 32.22 o 4 6 3 247.60 205.22 25.88 o 5 6 3 176.04 183.12 23.40 o 6 6 3 0.02 11.88 21.07 o 7 6 3 13.25 22.50 27.23 o 8 6 3 6.34 -2.37 25.06 o 9 6 3 3.59 24.19 29.04 o 10 6 3 3.54 12.29 29.81 o 11 6 3 21.22 3.93 34.84 o 12 6 3 42.52 108.72 41.03 o 13 6 3 7.88 -8.61 41.17 o 1 7 3 1578.24 1567.94 60.81 o 2 7 3 0.01 28.85 27.78 o 3 7 3 874.99 760.34 68.49 o 4 7 3 6.67 -17.21 32.70 o 5 7 3 528.29 593.43 67.86 o 6 7 3 16.39 36.80 30.48 o 7 7 3 673.66 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