#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:15:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181022 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/02/2210244.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_2210244_Fobs loop_ _publ_author_name 'Bhosekar, Gaurav' 'Jess, Inke' 'N\"ather, Christian' _publ_section_title ; Diiodobis(pyridazine-\kN)zinc(II) ; _journal_coeditor_code HB2107 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2073 _journal_page_last m2074 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.928 _cell_angle_gamma 90.000 _cell_length_a 7.9702 _cell_length_b 12.9720 _cell_length_c 12.5449 _exptl_crystal_F_000 1068.00 _reflns_d_resolution_high 0.7573 _cod_data_source_file hb2107Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZnI2(Pyridazine)2 at 170 K in P2(1)/n (GBB35)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 324.85 _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+1/2, -z+1/2' '-x, -y, -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 6 0 0 24193.69 24478.92 430.76 o 3 1 0 8736.55 8523.72 244.83 o 4 1 0 46470.19 49329.32 407.87 o 5 1 0 4222.40 4175.75 146.96 o 6 1 0 5337.12 5375.63 148.76 o 7 1 0 1893.96 1816.45 154.28 o 8 1 0 22688.40 22871.10 336.76 o 3 2 0 1164.03 1145.86 184.20 o 4 2 0 43044.76 46211.56 350.56 o 5 2 0 2421.74 2303.57 164.48 o 6 2 0 10534.85 10250.79 156.07 o 7 2 0 2589.52 2612.89 148.45 o 8 2 0 1867.87 1837.82 141.61 o 9 2 0 1793.91 1784.31 189.63 o 2 3 0 92.50 141.63 234.49 o 3 3 0 26892.31 27067.50 343.16 o 4 3 0 11522.20 10679.97 204.78 o 5 3 0 13479.36 13417.05 208.60 o 6 3 0 175.69 190.79 94.78 o 7 3 0 4414.85 4373.04 133.28 o 8 3 0 7950.50 8192.68 174.34 o 9 3 0 1497.66 1488.73 145.27 o 10 3 0 748.51 706.93 207.94 o 2 4 0 8.08 -33.02 166.24 o 3 4 0 1466.93 1545.48 108.45 o 4 4 0 5300.45 5035.79 156.87 o 5 4 0 2260.90 2128.19 153.35 o 6 4 0 985.11 1146.81 177.74 o 7 4 0 2405.72 2463.84 112.37 o 8 4 0 516.71 501.70 119.92 o 9 4 0 1486.73 1406.49 126.11 o 10 4 0 443.37 319.31 179.65 o 2 5 0 707.67 675.73 155.80 o 3 5 0 6608.32 6451.60 117.31 o 4 5 0 6414.23 6290.08 195.03 o 5 5 0 1569.15 1676.66 145.28 o 6 5 0 1065.88 1086.45 170.60 o 7 5 0 2484.68 2487.32 130.19 o 8 5 0 1713.39 1733.83 148.36 o 9 5 0 124.53 181.19 127.82 o 10 5 0 9.94 18.45 151.56 o 2 6 0 9963.80 9900.16 193.31 o 3 6 0 666.16 775.63 84.47 o 4 6 0 2531.92 2573.25 96.77 o 5 6 0 30.55 30.23 83.11 o 6 6 0 30.12 176.80 159.83 o 7 6 0 8.80 -85.99 97.10 o 8 6 0 1614.06 1613.30 116.24 o 9 6 0 102.27 46.04 125.17 o 1 7 0 2171.12 2214.67 149.04 o 2 7 0 910.25 939.49 101.60 o 3 7 0 397.14 432.61 96.35 o 4 7 0 8265.84 8109.48 197.29 o 5 7 0 4630.89 4926.03 110.17 o 6 7 0 1315.28 1170.77 152.90 o 7 7 0 14.33 -25.45 117.11 o 8 7 0 2156.98 1987.15 97.30 o 9 7 0 25.74 196.00 124.84 o 0 8 0 20065.31 18328.52 162.43 o 1 8 0 208.88 100.43 78.38 o 2 8 0 208.48 203.95 93.27 o 3 8 0 1722.19 1702.65 79.86 o 4 8 0 3935.72 3843.92 217.07 o 5 8 0 29.75 25.17 69.59 o 6 8 0 590.26 731.15 108.14 o 7 8 0 261.41 322.28 114.04 o 8 8 0 3.16 25.65 127.16 o 9 8 0 571.09 638.80 137.07 o 1 9 0 1282.82 1103.10 78.42 o 2 9 0 179.16 119.10 141.47 o 3 9 0 2038.04 2059.56 77.83 o 4 9 0 7218.86 7150.18 221.98 o 5 9 0 1287.15 1292.66 77.58 o 6 9 0 1036.20 1038.22 93.02 o 7 9 0 493.77 377.78 113.11 o 8 9 0 6856.77 6504.11 271.05 o 0 10 0 45371.50 45948.00 236.41 o 1 10 0 100.91 -10.12 119.88 o 2 10 0 10010.46 10196.20 278.39 o 3 10 0 12.99 18.73 75.68 o 4 10 0 15702.95 16127.25 182.50 o 5 10 0 9.98 2.45 58.69 o 6 10 0 4531.11 4579.01 104.60 o 7 10 0 265.51 242.82 161.35 o 8 10 0 574.36 732.21 269.67 o 1 11 0 278.70 214.30 109.79 o 2 11 0 28.70 49.28 105.04 o 3 11 0 3314.67 3254.74 122.85 o 4 11 0 9894.64 9645.09 223.77 o 5 11 0 164.74 224.03 72.69 o 6 11 0 1362.92 1329.30 74.98 o 7 11 0 483.36 562.84 284.67 o 8 11 0 6436.32 5728.22 164.10 o 0 12 0 30984.64 31951.07 187.24 o 1 12 0 1863.30 1800.50 146.47 o 2 12 0 6676.69 6609.91 76.62 o 3 12 0 7.64 15.01 59.62 o 4 12 0 10746.17 11009.67 205.52 o 5 12 0 1964.06 1948.18 81.57 o 6 12 0 5013.82 5155.19 147.32 o 7 12 0 2056.77 2032.00 144.28 o 1 13 0 6987.69 6722.09 93.15 o 2 13 0 49.62 31.73 118.91 o 3 13 0 9242.90 9835.45 144.70 o 4 13 0 2900.08 2789.57 73.84 o 5 13 0 2154.44 2140.98 132.10 o 6 13 0 395.26 318.65 73.62 o 0 14 0 7061.30 7601.70 173.88 o 1 14 0 2055.16 2006.19 122.05 o 2 14 0 649.60 570.00 78.57 o 3 14 0 369.99 386.58 61.67 o 4 14 0 4023.41 4183.12 77.62 o 5 14 0 2399.17 2240.73 96.55 o 6 14 0 759.16 279.75 242.76 o 1 15 0 5045.35 4782.67 114.67 o 2 15 0 1.32 27.99 67.95 o 3 15 0 6095.12 6411.59 184.50 o 4 15 0 1239.35 1266.91 77.50 o 5 15 0 1303.29 1147.67 93.78 o 0 16 0 907.63 778.35 91.34 o 1 16 0 145.13 85.40 77.90 o 2 16 0 141.77 263.48 76.25 o 3 16 0 54.81 -44.73 99.20 o 1 17 0 676.08 664.85 140.20 o -7 0 1 4126.37 4323.31 225.65 o -5 0 1 368.36 418.32 243.02 o -3 0 1 15792.96 16419.37 518.95 o -1 0 1 3695.74 3101.08 170.62 o 1 0 1 1055.22 884.00 145.77 o 5 0 1 554.24 526.29 146.46 o -8 1 1 1441.09 1454.71 162.95 o -7 1 1 326.44 378.28 145.04 o -6 1 1 1227.38 1196.67 189.69 o -5 1 1 9909.21 9685.06 333.52 o -4 1 1 1740.97 1349.75 185.45 o -3 1 1 704.45 708.16 159.28 o -2 1 1 15926.85 14571.13 160.77 o -1 1 1 30969.98 28076.68 929.01 o 0 1 1 1187.38 916.49 94.90 o 1 1 1 3753.45 2977.83 108.75 o 2 1 1 21188.18 18948.37 247.66 o 3 1 1 1709.98 1626.14 174.31 o 4 1 1 286.90 368.64 176.75 o 5 1 1 1076.86 1129.42 134.01 o 6 1 1 257.84 292.76 125.16 o 7 1 1 3659.65 3813.92 172.74 o 8 1 1 2.83 26.53 159.36 o -9 2 1 4624.12 4471.33 192.43 o -8 2 1 80.52 99.54 124.42 o -7 2 1 381.11 368.13 113.49 o -6 2 1 235.90 107.77 142.97 o -5 2 1 6417.57 6233.51 186.43 o -4 2 1 1441.63 1528.19 179.63 o -3 2 1 141.79 135.32 138.06 o -2 2 1 4726.77 3822.73 92.04 o -1 2 1 9417.00 7902.00 144.15 o 0 2 1 5940.76 4934.67 210.46 o 1 2 1 325.92 252.79 96.87 o 2 2 1 15184.27 13186.66 374.37 o 3 2 1 27811.59 26671.67 286.34 o 4 2 1 11433.20 10617.93 208.58 o 5 2 1 1368.58 1244.53 116.87 o 6 2 1 9003.53 8936.28 143.84 o 7 2 1 11357.25 11518.77 463.47 o 8 2 1 3607.88 3444.86 166.94 o 9 2 1 2166.01 2137.62 190.24 o -10 3 1 2052.51 1924.26 202.64 o -9 3 1 184.43 265.04 139.32 o -8 3 1 3932.78 3641.13 131.80 o -7 3 1 521.52 405.06 161.94 o -6 3 1 9058.27 8994.83 184.82 o -5 3 1 22372.90 21575.41 247.77 o -4 3 1 9550.82 9135.43 201.71 o -3 3 1 3379.81 3316.28 155.87 o -2 3 1 12288.54 12147.66 198.05 o 0 3 1 30754.86 26695.37 532.90 o 1 3 1 28803.49 25976.74 821.14 o 2 3 1 7149.47 7036.06 287.27 o 3 3 1 21122.07 22096.01 443.92 o 4 3 1 1911.21 1730.14 155.74 o 5 3 1 12898.69 12175.31 253.83 o 6 3 1 240.41 241.45 133.00 o 7 3 1 451.06 320.77 109.97 o 8 3 1 63.78 28.71 150.65 o 9 3 1 1993.48 1939.60 169.39 o 10 3 1 0.25 4.68 238.12 o -10 4 1 1.37 47.30 177.63 o -9 4 1 12001.67 11457.41 425.35 o -8 4 1 103.29 152.09 117.04 o -7 4 1 5077.06 5040.89 174.40 o -6 4 1 54.30 25.05 174.32 o -5 4 1 25656.49 25814.39 238.48 o -4 4 1 642.78 536.86 109.92 o -3 4 1 19009.56 20187.53 187.51 o -2 4 1 2233.09 2030.52 110.72 o -1 4 1 2054.90 1946.28 124.10 o 0 4 1 10108.38 8730.36 181.24 o 1 4 1 5213.29 4751.66 165.08 o 2 4 1 3558.68 3370.01 192.11 o 3 4 1 11693.96 12220.16 287.55 o 4 4 1 8293.40 7749.88 341.68 o 5 4 1 75.04 129.02 108.64 o 6 4 1 3528.76 3659.04 138.94 o 7 4 1 8135.31 8197.70 187.26 o 8 4 1 2233.66 2371.31 137.14 o 9 4 1 4827.90 4721.98 183.93 o 10 4 1 1087.09 857.40 181.47 o -10 5 1 25.23 100.35 152.09 o -9 5 1 74.41 144.77 139.63 o -8 5 1 203.05 219.40 160.10 o -7 5 1 2886.66 2947.93 162.56 o -6 5 1 86.26 278.47 171.32 o -5 5 1 24147.84 23678.72 221.62 o -4 5 1 3041.64 3093.61 90.02 o -3 5 1 10912.95 11489.48 212.67 o -2 5 1 91.20 68.03 93.72 o -1 5 1 105528.55 115990.29 444.52 o 0 5 1 9413.44 9414.97 207.17 o 1 5 1 42834.65 44376.57 316.52 o 2 5 1 502.15 499.30 158.87 o 3 5 1 53930.85 59514.07 421.55 o 4 5 1 1417.57 1348.10 130.58 o 5 5 1 34678.57 33929.64 283.26 o 6 5 1 865.11 902.15 95.84 o 7 5 1 4701.15 4680.96 116.18 o 8 5 1 336.68 476.91 127.84 o 9 5 1 8738.88 8439.56 189.40 o -9 6 1 14987.99 14332.24 335.96 o -8 6 1 343.46 148.89 113.02 o -7 6 1 7207.44 7471.10 171.76 o -6 6 1 58.65 68.84 160.97 o -5 6 1 39595.41 39225.96 438.15 o -4 6 1 3935.51 3951.32 88.21 o -3 6 1 14365.26 14510.28 304.64 o -2 6 1 2279.34 2213.92 232.63 o -1 6 1 2508.63 2199.02 161.17 o 0 6 1 4410.14 4528.28 131.25 o 1 6 1 7905.16 7843.56 183.24 o 2 6 1 8725.61 8574.90 190.34 o 3 6 1 6312.31 6111.20 176.58 o 4 6 1 269.77 289.27 137.08 o 5 6 1 215.58 162.26 71.78 o 6 6 1 2002.20 1969.84 129.59 o 7 6 1 8374.12 8011.13 338.67 o 8 6 1 5.44 -24.75 112.65 o 9 6 1 3705.47 3502.90 147.72 o -9 7 1 456.47 507.55 134.54 o -8 7 1 4205.20 3899.78 121.45 o -7 7 1 2950.60 2905.04 134.05 o -6 7 1 5182.07 5291.66 168.70 o -5 7 1 22066.73 22300.29 301.53 o -4 7 1 2871.18 2914.13 78.76 o -3 7 1 7613.45 7243.01 207.09 o -2 7 1 7728.04 7509.24 139.71 o -1 7 1 77228.19 79688.17 331.22 o 0 7 1 1906.58 1881.85 152.53 o 1 7 1 22692.96 22924.43 219.21 o 2 7 1 526.78 410.20 142.39 o 3 7 1 34808.40 35174.60 271.69 o 4 7 1 398.40 401.12 129.12 o 5 7 1 19046.93 19552.17 621.37 o 6 7 1 1936.00 1997.98 107.30 o 7 7 1 1104.32 1252.03 119.36 o 8 7 1 67.49 105.79 89.79 o 9 7 1 5152.60 4543.12 137.55 o -9 8 1 7374.22 6845.23 149.26 o -8 8 1 539.47 511.96 106.40 o -7 8 1 985.77 1108.86 166.94 o -6 8 1 570.34 670.71 91.00 o -5 8 1 9864.83 10145.56 139.68 o -4 8 1 6451.26 6483.04 296.57 o -3 8 1 720.43 840.63 67.91 o -2 8 1 15141.83 15295.33 417.22 o -1 8 1 30.51 83.23 136.23 o 0 8 1 9008.29 8960.79 132.63 o 1 8 1 1651.45 1684.30 102.61 o 2 8 1 18242.71 18304.06 195.79 o 3 8 1 12972.35 12721.06 182.15 o 4 8 1 10523.03 10573.83 162.25 o 5 8 1 6.40 25.52 69.79 o 6 8 1 9518.50 9712.04 325.90 o 7 8 1 5331.13 5445.64 201.08 o 8 8 1 3147.78 3106.41 134.55 o 9 8 1 809.01 795.69 141.30 o -8 9 1 4488.79 4164.30 195.00 o -7 9 1 456.45 346.43 162.03 o -6 9 1 6874.33 6723.67 223.81 o -5 9 1 13294.28 13564.38 273.58 o -4 9 1 3538.45 3702.54 96.58 o -3 9 1 391.20 427.56 91.65 o -2 9 1 9365.98 9173.60 505.07 o -1 9 1 18919.95 17952.16 156.21 o 0 9 1 2974.64 2932.44 140.98 o 1 9 1 677.82 740.06 132.04 o 2 9 1 1406.37 1386.44 132.42 o 3 9 1 3655.67 3432.78 169.64 o 4 9 1 68.03 136.65 105.59 o 5 9 1 1602.71 1583.79 65.63 o 6 9 1 462.48 479.20 87.08 o 7 9 1 9.46 39.81 88.91 o 8 9 1 201.08 -124.81 124.81 o -8 10 1 976.94 898.22 121.29 o -7 10 1 520.91 481.25 154.38 o -6 10 1 581.12 568.90 90.14 o -5 10 1 9.74 24.04 64.03 o -4 10 1 4073.09 4281.43 98.75 o -3 10 1 528.85 485.29 89.02 o -2 10 1 6880.65 6739.46 203.62 o -1 10 1 5811.63 5517.23 303.25 o 0 10 1 6899.53 6545.20 148.59 o 1 10 1 2.27 79.39 124.53 o 2 10 1 11778.14 11578.01 189.37 o 3 10 1 8092.19 8285.67 106.52 o 4 10 1 2813.81 2731.93 74.31 o 5 10 1 1035.36 987.28 52.47 o 6 10 1 4771.75 5087.61 91.12 o 7 10 1 1974.05 2085.67 212.91 o 8 10 1 1634.88 1290.60 123.19 o -8 11 1 302.80 -17.11 137.26 o -7 11 1 384.19 379.17 105.89 o -6 11 1 1237.35 1165.66 79.36 o -5 11 1 1749.39 1776.87 82.84 o -4 11 1 118.89 154.28 65.44 o -3 11 1 5.22 -9.82 87.59 o -2 11 1 2194.32 2165.14 90.29 o -1 11 1 4189.04 4361.37 106.65 o 0 11 1 332.91 283.22 91.01 o 1 11 1 142.04 147.18 106.77 o 2 11 1 11.64 -15.79 102.70 o 3 11 1 26.00 35.17 98.74 o 4 11 1 40.11 -8.54 60.88 o 5 11 1 40.49 122.32 77.93 o 6 11 1 568.50 569.61 65.52 o 7 11 1 2236.49 2008.57 206.46 o -7 12 1 678.78 577.15 93.13 o -6 12 1 64.59 85.86 94.53 o -5 12 1 230.60 358.51 75.47 o -4 12 1 1420.90 1483.48 78.08 o -3 12 1 2276.52 2161.27 129.93 o -2 12 1 855.64 805.65 82.69 o -1 12 1 1026.37 1121.26 83.47 o 0 12 1 50.99 46.46 71.59 o 1 12 1 470.79 531.71 71.52 o 2 12 1 1775.84 1753.67 74.55 o 3 12 1 10648.41 10802.64 94.71 o 4 12 1 183.30 244.48 69.98 o 5 12 1 164.79 148.56 67.18 o 6 12 1 393.24 490.59 72.74 o 7 12 1 2993.11 3011.91 106.66 o -6 13 1 22.69 88.35 77.08 o -5 13 1 1552.43 1700.05 114.47 o -4 13 1 1327.83 1341.74 72.62 o -3 13 1 22.58 -91.30 91.30 o -2 13 1 6.53 -36.59 81.79 o -1 13 1 5324.47 5371.14 115.78 o 0 13 1 3473.64 3426.52 92.08 o 1 13 1 24.09 -11.18 77.44 o 2 13 1 92.17 132.99 80.58 o 3 13 1 383.41 445.06 129.32 o 4 13 1 265.13 374.78 91.44 o 5 13 1 510.78 509.86 69.42 o 6 13 1 531.19 541.32 77.48 o -6 14 1 25.98 92.93 79.92 o -5 14 1 1470.77 1444.48 143.15 o -4 14 1 167.52 115.30 79.39 o -3 14 1 623.62 566.46 76.00 o -2 14 1 25.63 96.70 70.77 o -1 14 1 288.35 398.78 78.64 o 0 14 1 157.19 279.35 69.58 o 1 14 1 182.94 133.81 90.75 o 2 14 1 478.74 453.35 68.56 o 3 14 1 2441.32 2443.13 116.07 o 4 14 1 897.12 909.72 81.03 o 5 14 1 155.01 250.37 109.20 o -5 15 1 2100.07 2012.83 105.25 o -4 15 1 865.45 731.56 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1 2 5447.80 4616.97 140.43 o 3 1 2 2934.49 3181.16 146.06 o 4 1 2 7644.16 7516.53 193.74 o 5 1 2 2003.75 1912.64 166.77 o 6 1 2 1697.40 1730.86 131.53 o 7 1 2 1920.58 2014.50 152.93 o 8 1 2 1577.00 1628.54 194.38 o -9 2 2 2790.78 2840.88 178.37 o -8 2 2 114.02 86.58 111.20 o -7 2 2 6695.73 6761.55 238.80 o -6 2 2 17006.12 17387.50 255.40 o -5 2 2 10929.02 10688.60 293.87 o -4 2 2 297.10 164.95 120.67 o -3 2 2 19477.73 19784.38 151.76 o -2 2 2 58327.07 53034.01 400.32 o -1 2 2 33516.37 30963.35 567.03 o 0 2 2 33139.91 30265.46 527.51 o 1 2 2 36810.83 34906.09 302.76 o 2 2 2 4158.62 3860.64 157.40 o 3 2 2 12540.08 12551.17 313.19 o 4 2 2 48398.63 51053.97 1666.61 o 5 2 2 2377.37 2256.52 191.63 o 6 2 2 839.91 915.00 137.78 o 7 2 2 758.04 786.14 125.48 o 8 2 2 6535.60 6713.89 232.58 o 9 2 2 184.19 186.43 166.34 o -10 3 2 5699.86 5469.46 206.11 o -9 3 2 878.87 861.33 126.58 o -8 3 2 283.33 303.13 163.78 o -7 3 2 461.80 459.51 161.52 o -6 3 2 5213.51 4960.17 165.66 o -5 3 2 1214.35 1121.96 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