#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:04:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181220 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/99/2229928.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_2229928_Fobs loop_ _publ_author_name 'Reinert, Thorben' 'Boeckmann, Jan' 'N\"ather, Christian' _publ_section_title ; Bis(pyridazine-\kN)bis(selenocyanato-\kN)zinc ; _journal_coeditor_code BT5509 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m567 _journal_volume 67 _journal_year 2011 _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 94.981 _cell_angle_gamma 90.000 _cell_length_a 15.1521 _cell_length_b 5.6783 _cell_length_c 17.4855 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file bt5509Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Zn(SeCN)2(pyridazine)2 (tr196) in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.97 _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 2 0 0 5953.69 6917.20 79.25 o 6 0 0 23396.98 22022.22 73.79 o 8 0 0 2774.79 2858.82 32.91 o 10 0 0 276.41 265.10 26.81 o 12 0 0 2984.19 2849.79 33.29 o 14 0 0 2514.14 2311.31 33.41 o 16 0 0 42.38 26.31 27.66 o 18 0 0 1.40 18.92 26.66 o 1 1 0 224.97 310.69 25.98 o 3 1 0 205.06 315.74 28.48 o 5 1 0 988.04 933.25 20.51 o 7 1 0 1185.77 1167.70 18.81 o 9 1 0 51.89 82.70 17.00 o 11 1 0 93.56 123.71 19.36 o 13 1 0 15.42 27.53 19.28 o 15 1 0 14.82 27.26 22.10 o 17 1 0 48.37 27.84 22.30 o 19 1 0 23.85 46.92 26.52 o 0 2 0 29991.55 29794.55 121.13 o 2 2 0 1550.46 1637.52 23.14 o 4 2 0 540.13 585.76 20.90 o 6 2 0 27938.19 27567.30 102.25 o 8 2 0 7183.10 7283.16 28.76 o 10 2 0 25.82 28.45 16.46 o 12 2 0 316.04 345.87 17.71 o 14 2 0 311.04 363.75 19.33 o 16 2 0 57.20 47.29 19.20 o 18 2 0 18.12 12.97 21.68 o 1 3 0 9208.92 8738.90 84.29 o 3 3 0 981.03 937.40 19.26 o 5 3 0 2519.67 2393.08 26.07 o 7 3 0 7516.94 7256.77 43.67 o 9 3 0 177.94 209.74 18.35 o 11 3 0 64.26 101.12 17.78 o 13 3 0 1411.76 1417.11 19.92 o 15 3 0 27.92 37.12 22.46 o 17 3 0 0.43 27.23 28.64 o 0 4 0 8829.60 8722.03 82.85 o 2 4 0 248.54 274.74 17.92 o 4 4 0 699.02 659.85 25.18 o 6 4 0 1284.36 1403.73 20.94 o 8 4 0 563.36 557.26 20.57 o 10 4 0 188.41 188.84 17.71 o 12 4 0 8.42 37.21 18.24 o 14 4 0 158.43 148.07 17.60 o 16 4 0 17.34 28.64 23.45 o 1 5 0 2358.37 2254.95 19.70 o 3 5 0 23.70 34.85 16.51 o 5 5 0 840.87 884.14 19.66 o 7 5 0 1783.28 1716.73 21.37 o 9 5 0 0.68 4.26 17.22 o 11 5 0 32.42 91.04 16.54 o 13 5 0 276.30 307.44 21.44 o 0 6 0 4.12 17.26 22.18 o 2 6 0 1.17 29.20 15.34 o 4 6 0 66.13 65.64 18.31 o 6 6 0 59.45 98.91 18.69 o 8 6 0 15.75 34.95 18.17 o 10 6 0 5.43 43.18 20.41 o 1 7 0 249.18 233.74 15.60 o 3 7 0 5.99 -6.53 17.73 o 5 7 0 60.13 42.88 27.90 o -19 1 1 2.97 10.76 21.56 o -17 1 1 113.52 91.71 20.73 o -15 1 1 1069.97 1100.15 21.57 o -13 1 1 174.54 187.16 19.43 o -11 1 1 15.70 48.86 18.84 o -9 1 1 16928.22 16399.98 92.00 o -7 1 1 1919.20 1603.51 20.68 o -5 1 1 6245.75 6309.83 30.81 o -1 1 1 20605.80 22111.37 72.18 o 1 1 1 7384.37 8158.52 44.05 o 3 1 1 25362.63 25087.31 136.54 o 5 1 1 34166.31 34361.35 113.31 o 7 1 1 77.24 178.62 16.49 o 9 1 1 55.75 105.48 16.66 o 11 1 1 6045.28 5994.53 24.63 o 13 1 1 1360.90 1250.96 20.94 o 15 1 1 9.85 28.82 18.80 o 17 1 1 171.71 230.51 23.60 o 19 1 1 64.75 49.25 21.52 o -18 2 1 0.23 22.59 24.69 o -16 2 1 134.93 158.17 19.83 o -14 2 1 200.26 278.44 19.60 o -12 2 1 92.04 125.82 18.84 o -10 2 1 601.06 612.87 19.44 o -8 2 1 3512.65 3448.61 22.66 o -6 2 1 4.86 35.59 20.11 o -4 2 1 560.78 647.72 20.93 o -2 2 1 14568.48 14023.93 90.26 o 0 2 1 207.45 219.41 18.89 o 2 2 1 1872.91 1987.95 23.59 o 4 2 1 11657.09 11636.99 67.17 o 6 2 1 3866.34 4036.99 38.48 o 8 2 1 24.83 43.90 17.76 o 10 2 1 689.52 743.34 16.54 o 12 2 1 62.21 78.40 17.19 o 14 2 1 7.91 6.55 18.16 o 16 2 1 126.50 150.23 19.19 o 18 2 1 61.43 51.04 20.70 o -17 3 1 57.96 63.97 28.34 o -15 3 1 124.45 135.90 22.12 o -13 3 1 156.96 151.73 18.11 o -11 3 1 0.86 27.76 18.58 o -9 3 1 6186.61 5981.38 34.07 o -7 3 1 1044.28 1081.47 21.58 o -5 3 1 354.75 349.62 20.73 o -3 3 1 8766.46 8934.94 86.41 o -1 3 1 2951.42 2909.66 25.50 o 1 3 1 2017.27 1976.01 20.19 o 3 3 1 2951.86 3062.08 42.53 o 5 3 1 10266.95 9933.83 61.30 o 7 3 1 226.27 240.52 16.25 o 9 3 1 64.99 66.91 17.73 o 11 3 1 879.20 932.70 19.58 o 13 3 1 359.09 290.26 18.91 o 15 3 1 3.91 7.16 19.65 o 17 3 1 31.69 36.45 24.20 o -16 4 1 100.45 100.85 20.91 o -14 4 1 162.12 212.22 18.81 o -12 4 1 0.82 32.72 17.57 o -10 4 1 1073.40 971.06 18.68 o -8 4 1 2565.32 2624.88 25.11 o -6 4 1 148.69 165.89 18.95 o -4 4 1 174.81 181.87 18.57 o -2 4 1 11376.20 10762.84 80.29 o 0 4 1 1157.14 1135.53 22.70 o 2 4 1 70.32 79.16 17.65 o 4 4 1 5192.03 4984.03 23.95 o 6 4 1 737.47 747.44 20.18 o 8 4 1 22.07 94.59 20.21 o 10 4 1 1660.75 1688.64 20.67 o 12 4 1 677.18 609.70 18.72 o 14 4 1 1.65 10.28 17.57 o -13 5 1 0.50 20.96 19.26 o -11 5 1 85.56 78.30 18.67 o -9 5 1 93.64 91.17 19.13 o -7 5 1 335.45 295.75 18.79 o -5 5 1 53.31 106.26 17.71 o -3 5 1 638.92 655.94 17.00 o -1 5 1 223.51 254.54 16.37 o 1 5 1 65.39 81.66 16.70 o 3 5 1 0.03 21.33 16.33 o 5 5 1 302.91 274.74 18.70 o 7 5 1 14.32 33.81 18.39 o 9 5 1 72.59 54.75 16.94 o 11 5 1 13.86 33.56 17.43 o 13 5 1 58.02 55.92 18.42 o -10 6 1 137.89 139.56 19.71 o -8 6 1 378.47 432.36 19.55 o -6 6 1 4.52 24.46 18.07 o -4 6 1 149.45 156.67 18.11 o -2 6 1 1709.04 1588.20 33.24 o 0 6 1 98.91 112.37 15.92 o 2 6 1 0.30 18.00 16.07 o 4 6 1 979.40 951.24 18.98 o 6 6 1 377.70 365.98 19.86 o 8 6 1 1.14 32.30 17.33 o 10 6 1 63.70 77.66 17.49 o -5 7 1 0.08 37.05 21.17 o -3 7 1 4.24 26.20 16.23 o -1 7 1 20.76 42.57 16.73 o 1 7 1 7.87 13.30 16.82 o 3 7 1 55.31 45.38 26.09 o -18 0 2 113.38 104.48 26.78 o -16 0 2 384.32 374.23 27.41 o -14 0 2 62.09 60.61 26.29 o -12 0 2 3502.44 3327.86 35.79 o -10 0 2 5243.50 4920.30 42.00 o -8 0 2 3134.66 3408.76 93.08 o -6 0 2 4800.64 5650.27 86.33 o -2 0 2 11079.62 10302.25 52.16 o 0 0 2 2006.84 2781.69 46.21 o 6 0 2 7849.98 8308.82 82.72 o 8 0 2 4543.54 4252.56 28.88 o 10 0 2 10011.92 10027.50 59.68 o 12 0 2 32.01 57.56 23.97 o 14 0 2 643.98 684.21 29.24 o 16 0 2 350.13 362.11 30.57 o 18 0 2 0.58 35.37 27.70 o -19 1 2 9.79 17.08 21.08 o -17 1 2 84.80 156.49 22.35 o -15 1 2 7.16 30.76 20.01 o -13 1 2 30.92 34.28 18.54 o -11 1 2 1102.70 1080.19 20.07 o -9 1 2 1973.45 2069.93 22.27 o -7 1 2 252.17 243.46 18.25 o -5 1 2 20.34 55.66 19.43 o -3 1 2 223.30 281.33 25.33 o -1 1 2 15239.61 16697.94 49.51 o 1 1 2 8900.02 9256.26 60.49 o 5 1 2 1382.79 1567.91 17.68 o 7 1 2 179.43 210.19 15.03 o 9 1 2 166.17 144.18 15.89 o 11 1 2 50.27 69.88 16.32 o 13 1 2 76.71 78.63 17.08 o 15 1 2 108.77 177.05 18.68 o 17 1 2 109.61 88.80 21.83 o -18 2 2 129.84 90.23 29.03 o -16 2 2 60.39 86.77 18.52 o -14 2 2 140.79 157.40 18.72 o -12 2 2 2310.19 2203.47 22.38 o -10 2 2 5593.97 5539.36 26.55 o -8 2 2 1057.21 1105.52 20.46 o -6 2 2 2604.41 2870.80 23.91 o -2 2 2 187.10 158.31 18.67 o 0 2 2 10898.76 11189.40 54.30 o 2 2 2 19992.90 19745.20 59.06 o 4 2 2 23577.95 24212.83 120.62 o 6 2 2 1190.79 1247.66 19.06 o 8 2 2 4314.72 4028.94 28.23 o 10 2 2 6325.55 6180.90 32.88 o 12 2 2 264.94 297.82 16.26 o 14 2 2 20.23 49.71 17.97 o 16 2 2 570.93 560.30 20.28 o 18 2 2 40.75 33.74 21.55 o -17 3 2 56.51 77.92 20.53 o -15 3 2 22.63 35.36 19.13 o -13 3 2 30.28 20.00 18.31 o -11 3 2 585.31 649.61 18.54 o -9 3 2 948.70 1016.85 20.67 o -7 3 2 66.03 71.50 19.17 o -5 3 2 5703.66 5536.02 40.06 o -3 3 2 10554.74 10194.23 53.18 o -1 3 2 183.82 174.74 15.97 o 1 3 2 2163.35 2016.84 18.03 o 3 3 2 4924.27 4561.32 42.63 o 5 3 2 774.49 761.23 18.04 o 7 3 2 521.76 582.47 18.43 o 9 3 2 3504.34 3504.12 21.20 o 11 3 2 391.09 361.72 17.14 o 13 3 2 73.84 88.09 18.15 o 15 3 2 145.21 196.26 19.71 o 17 3 2 20.49 45.00 23.03 o -16 4 2 0.48 35.11 22.81 o -14 4 2 3.86 8.64 18.56 o -12 4 2 327.98 295.70 23.42 o -10 4 2 6.48 16.34 18.88 o -8 4 2 158.28 183.69 19.23 o -6 4 2 714.89 696.59 18.91 o -4 4 2 2229.81 2186.17 26.79 o -2 4 2 19.55 68.12 16.99 o 0 4 2 14.26 31.93 17.33 o 2 4 2 1986.43 2027.20 22.62 o 4 4 2 1010.21 988.87 16.75 o 6 4 2 145.02 141.91 16.01 o 8 4 2 102.91 169.01 18.72 o 10 4 2 571.94 563.58 17.39 o 12 4 2 2.53 -8.39 17.64 o 14 4 2 0.54 34.08 16.66 o -13 5 2 43.01 63.94 18.45 o -11 5 2 622.48 573.06 21.49 o -9 5 2 203.99 252.35 19.17 o -7 5 2 157.70 149.13 18.48 o -5 5 2 1356.06 1304.92 25.61 o -3 5 2 2586.86 2536.43 35.37 o -1 5 2 92.67 110.54 15.95 o 1 5 2 1309.31 1282.80 17.34 o 3 5 2 4522.36 4310.29 36.44 o 5 5 2 0.45 11.99 18.27 o 7 5 2 19.85 44.47 16.91 o 9 5 2 1268.54 1218.36 18.13 o 11 5 2 118.22 107.40 18.16 o 13 5 2 1.96 35.18 18.88 o -10 6 2 7.42 19.25 22.59 o -8 6 2 24.09 51.08 19.01 o -6 6 2 7.75 32.38 17.59 o -4 6 2 2.15 41.81 17.00 o -2 6 2 44.81 59.10 15.32 o 0 6 2 10.15 34.78 15.70 o 2 6 2 16.92 23.19 16.39 o 4 6 2 6.79 31.01 17.42 o 6 6 2 84.33 95.28 17.48 o 8 6 2 43.46 52.75 17.31 o 10 6 2 24.97 70.05 17.81 o -3 7 2 86.33 109.88 17.55 o -1 7 2 10.91 2.51 16.78 o 1 7 2 87.95 106.86 16.85 o 3 7 2 374.94 327.98 24.26 o -19 1 3 91.90 92.89 21.02 o -17 1 3 6.69 29.92 20.42 o -15 1 3 151.29 112.70 20.22 o -13 1 3 3288.14 3196.75 26.04 o -11 1 3 557.87 575.29 18.16 o -9 1 3 186.93 188.04 18.03 o -7 1 3 14283.64 14950.97 51.83 o -5 1 3 17135.34 16246.65 79.54 o -3 1 3 7951.71 8639.34 34.00 o -1 1 3 19235.62 20875.94 81.20 o 3 1 3 8874.36 9304.37 34.49 o 5 1 3 1168.49 1339.69 15.91 o 7 1 3 32490.84 32679.19 114.15 o 9 1 3 1570.00 1570.33 16.36 o 11 1 3 15.64 59.81 24.70 o 13 1 3 1201.23 1214.44 17.64 o 15 1 3 218.18 210.99 18.12 o 17 1 3 33.78 35.66 19.41 o -18 2 3 8.22 41.30 24.12 o -16 2 3 1.27 25.50 20.49 o -14 2 3 15.59 28.29 19.51 o -12 2 3 1220.76 1256.17 41.34 o -10 2 3 186.35 187.77 18.07 o -8 2 3 54.41 52.46 19.27 o -6 2 3 9394.10 9076.61 54.49 o -4 2 3 36.15 26.03 19.19 o -2 2 3 1505.96 1573.15 21.83 o 0 2 3 13239.00 13209.20 79.14 o 2 2 3 2243.76 2288.57 19.03 o 4 2 3 29.91 62.09 16.67 o 6 2 3 4579.39 4222.43 26.48 o 8 2 3 1634.74 1622.29 18.55 o 10 2 3 127.30 152.04 16.11 o 12 2 3 91.30 124.38 15.44 o 14 2 3 362.07 365.11 17.65 o 16 2 3 12.45 17.16 19.18 o 18 2 3 21.03 28.09 20.06 o -17 3 3 0.08 13.64 20.30 o -15 3 3 35.19 55.25 18.77 o -13 3 3 305.55 310.58 19.27 o -11 3 3 0.27 14.87 17.70 o -9 3 3 43.34 65.70 18.60 o -7 3 3 8393.02 8216.81 27.09 o -5 3 3 4460.35 4492.18 33.77 o -3 3 3 3984.77 3974.46 20.90 o -1 3 3 1332.91 1317.18 17.86 o 1 3 3 17598.87 17454.53 48.96 o 3 3 3 80.58 91.85 16.70 o 5 3 3 32.94 46.19 16.97 o 7 3 3 5966.07 5985.13 25.34 o 9 3 3 161.29 187.74 15.89 o 11 3 3 59.57 84.41 17.23 o 13 3 3 365.74 377.11 16.86 o 15 3 3 221.43 179.26 19.61 o 17 3 3 15.74 28.90 23.55 o -16 4 3 33.76 72.21 20.06 o -14 4 3 146.88 137.30 18.95 o -12 4 3 758.53 794.77 19.68 o -10 4 3 85.47 70.38 30.71 o -8 4 3 16.62 52.02 17.54 o -6 4 3 7359.92 7218.35 52.62 o -4 4 3 1051.38 1083.31 19.00 o -2 4 3 25.34 55.01 16.06 o 0 4 3 7771.76 7507.63 58.64 o 2 4 3 1545.59 1573.90 21.03 o 4 4 3 186.89 185.92 15.67 o 6 4 3 2129.61 2172.85 31.39 o 8 4 3 1434.47 1330.86 21.05 o 10 4 3 3.93 32.32 15.85 o 12 4 3 289.17 341.16 18.29 o 14 4 3 279.61 256.38 17.77 o -13 5 3 63.32 94.78 18.28 o -11 5 3 2.27 -4.94 18.56 o -9 5 3 11.30 55.07 18.11 o -7 5 3 59.97 73.41 17.82 o -5 5 3 2.54 22.00 17.63 o -3 5 3 98.74 111.93 17.10 o -1 5 3 371.41 335.01 16.61 o 1 5 3 524.70 551.62 16.79 o 3 5 3 48.15 49.41 16.31 o 5 5 3 79.46 72.36 17.57 o 7 5 3 104.56 141.83 16.95 o 9 5 3 115.40 139.86 18.49 o 11 5 3 4.94 34.74 17.15 o 13 5 3 4.00 13.97 16.63 o -10 6 3 8.43 8.54 20.88 o -8 6 3 92.14 108.27 23.95 o -6 6 3 904.31 889.06 18.81 o -4 6 3 18.00 10.15 17.19 o -2 6 3 4.78 15.52 16.02 o 0 6 3 1288.01 1229.33 22.26 o 2 6 3 377.16 393.51 16.69 o 4 6 3 4.47 32.92 15.29 o 6 6 3 520.21 542.40 27.76 o 8 6 3 340.82 295.47 21.85 o 10 6 3 1.24 16.70 20.66 o -3 7 3 4.77 -1.43 18.16 o -1 7 3 7.11 18.61 16.16 o 1 7 3 39.60 79.32 16.76 o 3 7 3 9.86 3.52 16.90 o -18 0 4 2.16 50.80 27.90 o -16 0 4 706.33 547.42 29.24 o -14 0 4 2026.80 2107.42 46.07 o -12 0 4 130.04 137.37 36.54 o -10 0 4 212.13 231.36 28.38 o -8 0 4 32709.75 32249.56 71.07 o -6 0 4 1869.50 1700.97 30.94 o -4 0 4 5181.65 4998.75 31.39 o 0 0 4 1310.49 1200.96 29.70 o 2 0 4 22183.95 24008.94 171.25 o 8 0 4 40.00 95.19 19.34 o 10 0 4 469.77 408.55 21.40 o 12 0 4 3128.51 3147.59 25.96 o 14 0 4 219.01 191.12 22.71 o 16 0 4 32.63 35.30 25.12 o 18 0 4 97.16 120.25 28.42 o -19 1 4 6.83 22.88 21.09 o -17 1 4 2.62 -17.50 19.89 o -15 1 4 15.55 14.63 19.04 o -13 1 4 99.20 127.52 19.61 o -11 1 4 116.72 123.36 16.26 o -9 1 4 1151.74 1223.82 19.19 o -7 1 4 160.36 143.82 16.18 o -5 1 4 672.78 763.64 17.79 o -3 1 4 256.96 231.71 19.23 o -1 1 4 27.53 66.10 15.72 o 1 1 4 1182.67 1313.01 17.62 o 3 1 4 10434.57 10976.80 26.49 o 5 1 4 6697.46 6934.19 43.61 o 7 1 4 2.02 23.45 13.83 o 9 1 4 404.92 422.58 14.37 o 11 1 4 6.17 36.78 14.04 o 13 1 4 3.04 18.29 15.21 o 15 1 4 103.04 116.79 16.90 o 17 1 4 91.05 77.76 23.51 o -18 2 4 25.57 54.82 30.24 o -16 2 4 249.38 240.50 21.07 o -14 2 4 204.03 235.07 19.63 o -12 2 4 32.46 90.46 19.15 o -10 2 4 1354.42 1289.02 20.06 o -8 2 4 9898.24 9508.54 73.23 o -6 2 4 172.24 253.48 19.25 o -4 2 4 9.39 14.52 17.36 o -2 2 4 44932.13 46515.93 125.41 o 0 2 4 7036.93 6981.27 26.66 o 2 2 4 218.86 192.38 15.48 o 4 2 4 13197.37 13048.89 51.17 o 6 2 4 2816.80 2650.26 22.48 o 8 2 4 378.14 408.16 16.36 o 10 2 4 393.76 441.81 16.42 o 12 2 4 1711.50 1728.93 17.83 o 14 2 4 306.05 273.70 16.59 o 16 2 4 29.91 41.87 17.70 o -17 3 4 1.74 2.91 20.32 o -15 3 4 265.50 283.47 19.49 o -13 3 4 195.88 262.49 17.45 o 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