#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016601.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_2016601_Fobs loop_ _publ_author_name 'Govor, Evgen V.' 'Lysenko, Andrey B.' 'Domasevitch, Konstantin V.' _publ_section_title ; Zinc(II) and cadmium(II) chloride complexes with 4,4'-bi-1,2,4-triazole ; _journal_coeditor_code JZ3126 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m201 _journal_page_last m204 _journal_volume 64 _journal_year 2008 _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 107.468 _cell_angle_gamma 90.000 _cell_length_a 21.7892 _cell_length_b 6.3833 _cell_length_c 13.8073 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.7574 _[local]_cod_data_source_file jz3126IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' xtal18 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 405.51 _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 108803.20 107060.86 825.14 o 6 0 0 51305.55 45815.07 349.73 o 8 0 0 146891.95 149406.20 829.80 o 10 0 0 164436.31 168629.73 3690.56 o 12 0 0 136739.55 142952.52 587.65 o 14 0 0 70858.83 70204.91 1567.27 o 16 0 0 40552.68 42574.92 952.21 o 18 0 0 21413.57 21814.70 175.06 o 20 0 0 23939.53 25654.75 671.01 o 22 0 0 34631.95 36422.16 489.21 o 24 0 0 18413.39 19687.35 1046.69 o 26 0 0 12117.13 14123.57 286.54 o 1 1 0 18973.56 22689.31 362.71 o 3 1 0 36380.70 37327.41 312.55 o 5 1 0 31671.43 28262.03 282.72 o 7 1 0 4663.61 4156.54 76.77 o 9 1 0 15708.80 16893.60 190.32 o 11 1 0 47188.98 50338.48 179.98 o 13 1 0 16959.76 17567.33 180.09 o 15 1 0 306.26 319.94 43.31 o 17 1 0 2132.53 2291.07 61.05 o 19 1 0 3817.49 3905.43 72.68 o 21 1 0 16395.68 17323.36 116.26 o 23 1 0 9397.68 10104.37 127.92 o 25 1 0 1237.89 1607.30 131.95 o 27 1 0 47.97 132.38 151.02 o 0 2 0 8991.99 10858.99 395.24 o 2 2 0 3631.21 2937.62 115.33 o 4 2 0 50211.93 51019.92 2370.59 o 6 2 0 26258.99 27888.88 597.52 o 8 2 0 589.00 581.12 59.21 o 10 2 0 395.54 367.45 50.79 o 12 2 0 2994.93 2745.09 60.24 o 14 2 0 4626.48 4373.09 132.06 o 16 2 0 14343.46 15372.59 264.97 o 18 2 0 1540.13 1731.19 70.56 o 20 2 0 2841.47 3000.72 87.85 o 22 2 0 5.77 0.00 92.88 o 24 2 0 538.23 585.89 111.50 o 26 2 0 2224.31 2345.32 120.25 o 1 3 0 55607.79 55069.61 2910.49 o 3 3 0 98392.38 97465.59 3721.16 o 5 3 0 125403.17 130716.93 6078.41 o 7 3 0 146307.94 147064.05 5496.10 o 9 3 0 78978.61 78062.42 3436.06 o 11 3 0 21671.20 21962.27 515.35 o 13 3 0 19127.22 19913.98 479.98 o 15 3 0 42753.61 45816.07 1029.36 o 17 3 0 52682.72 54779.14 763.00 o 19 3 0 29332.57 31088.65 537.74 o 21 3 0 8725.19 10188.81 237.63 o 23 3 0 5314.53 6195.06 109.46 o 25 3 0 10648.19 11741.57 328.43 o 0 4 0 1703.89 1432.71 173.96 o 2 4 0 16006.49 15825.47 290.68 o 4 4 0 23154.98 23630.18 1349.35 o 6 4 0 17770.16 18144.91 913.42 o 8 4 0 5323.81 5560.59 137.75 o 10 4 0 1380.91 1585.87 107.62 o 12 4 0 4566.87 4881.24 112.95 o 14 4 0 22540.66 23392.63 806.17 o 16 4 0 5607.29 6184.32 297.63 o 18 4 0 6499.83 7261.26 206.05 o 20 4 0 1256.34 1356.14 112.53 o 22 4 0 746.51 969.41 119.02 o 24 4 0 1263.30 1290.01 128.38 o 1 5 0 6027.09 6735.16 320.67 o 3 5 0 849.04 782.90 156.72 o 5 5 0 94.16 93.21 85.97 o 7 5 0 5.65 79.13 84.20 o 9 5 0 698.16 750.85 77.95 o 11 5 0 4329.77 4344.73 214.65 o 13 5 0 5991.28 5915.13 208.35 o 15 5 0 94.66 182.91 107.41 o 17 5 0 566.33 488.73 114.73 o 19 5 0 186.55 268.98 118.22 o 21 5 0 3193.00 3270.50 162.22 o 0 6 0 32782.23 35744.64 3633.58 o 2 6 0 40839.94 41800.37 2668.70 o 4 6 0 9734.42 9456.91 247.58 o 6 6 0 7847.11 7852.31 193.79 o 8 6 0 18447.54 18259.87 285.33 o 10 6 0 27580.06 27279.33 1806.40 o 12 6 0 20589.51 21888.53 1034.70 o 14 6 0 9683.71 10661.64 555.33 o 16 6 0 6567.02 7511.86 281.02 o 18 6 0 6640.41 7861.49 368.95 o 3 7 0 2016.57 2151.60 183.43 o 5 7 0 1576.59 1834.84 164.20 o 7 7 0 2027.36 2233.37 234.30 o 9 7 0 1878.68 2025.45 232.41 o 11 7 0 3187.52 3089.37 273.61 o 13 7 0 2072.43 1642.70 198.27 o 15 7 0 421.24 468.78 306.54 o 4 8 0 3228.86 3536.83 254.18 o 6 8 0 3255.59 3450.13 233.83 o 8 8 0 1208.48 1357.12 222.55 o -27 1 1 1641.18 1627.66 108.11 o -25 1 1 3332.59 3329.71 106.60 o -23 1 1 2586.04 2448.60 77.23 o -21 1 1 655.49 650.18 90.16 o -19 1 1 4360.05 3969.77 97.47 o -17 1 1 4695.16 4077.74 77.22 o -15 1 1 9124.70 7804.79 79.03 o -13 1 1 22101.88 20129.45 119.60 o -11 1 1 8436.13 7329.29 93.57 o -9 1 1 16683.49 14763.44 120.31 o -7 1 1 1587.12 1154.67 59.63 o -5 1 1 7710.09 6505.31 148.15 o -3 1 1 72997.68 63028.04 1142.54 o -1 1 1 13628.21 13014.56 205.64 o 1 1 1 61890.49 55812.33 660.84 o 3 1 1 19896.68 17962.36 235.27 o 5 1 1 6817.34 5300.57 90.38 o 7 1 1 3849.97 3383.38 74.12 o 9 1 1 20620.02 18155.91 131.93 o 11 1 1 8627.61 7577.46 85.32 o 13 1 1 21116.54 18673.46 150.73 o 15 1 1 3849.68 3418.65 79.85 o 17 1 1 6661.59 6018.14 103.65 o 19 1 1 1877.87 1826.28 71.40 o 21 1 1 1323.77 1276.75 71.70 o 23 1 1 2931.55 2895.26 115.16 o 25 1 1 2793.42 2819.07 112.58 o -26 2 1 489.76 449.16 119.26 o -24 2 1 1113.40 1152.71 92.49 o -22 2 1 3052.09 2847.00 87.91 o -20 2 1 6925.36 6513.93 197.54 o -18 2 1 2439.84 2338.77 80.74 o -16 2 1 3816.24 3401.47 93.69 o -14 2 1 4918.82 4434.88 73.44 o -12 2 1 1285.29 1046.01 59.33 o -10 2 1 9387.67 8454.10 95.12 o -8 2 1 26689.71 24537.77 609.24 o -6 2 1 31735.76 29161.79 748.73 o -4 2 1 8077.94 6610.01 278.04 o -2 2 1 6164.77 5208.01 330.93 o 2 2 1 3332.02 2574.42 119.13 o 4 2 1 22484.99 20698.32 358.44 o 6 2 1 22203.35 19948.04 214.92 o 8 2 1 32514.96 30600.38 287.12 o 10 2 1 712.06 1106.68 344.11 o 12 2 1 4836.31 4185.31 69.54 o 14 2 1 2343.52 2196.56 76.04 o 16 2 1 3273.47 3079.99 68.78 o 18 2 1 4786.47 4335.07 113.08 o 20 2 1 5572.39 5169.11 94.57 o 22 2 1 1890.91 1842.92 101.30 o 24 2 1 177.16 155.91 98.03 o 26 2 1 1080.93 1047.49 182.28 o -25 3 1 42.24 75.01 131.47 o -23 3 1 238.00 232.63 98.65 o -21 3 1 627.67 564.04 74.82 o -19 3 1 1569.67 1495.49 85.40 o -17 3 1 10.96 0.00 66.02 o -15 3 1 1054.99 1011.45 66.02 o -13 3 1 0.38 18.25 65.83 o -11 3 1 745.72 699.86 59.50 o -9 3 1 334.16 376.81 66.03 o -7 3 1 14886.66 14797.70 486.49 o -5 3 1 240.33 250.05 60.97 o -3 3 1 1479.17 1590.57 87.48 o -1 3 1 231.21 307.49 72.35 o 1 3 1 1717.02 1759.77 153.10 o 3 3 1 553.30 572.46 94.36 o 5 3 1 1095.61 915.88 101.35 o 7 3 1 6901.85 6905.62 281.94 o 9 3 1 11.94 0.00 60.45 o 11 3 1 254.39 259.22 54.11 o 13 3 1 1421.94 1300.73 73.27 o 15 3 1 18.13 26.13 60.76 o 17 3 1 621.65 656.19 75.17 o 19 3 1 283.26 238.68 68.79 o 21 3 1 844.74 801.54 91.07 o 23 3 1 78.77 0.00 129.99 o 25 3 1 30.39 0.00 115.47 o -24 4 1 3097.15 3215.37 131.29 o -22 4 1 3287.75 3145.74 123.65 o -20 4 1 5203.05 4945.58 135.60 o -18 4 1 7335.78 7224.30 154.34 o -16 4 1 7925.07 7574.64 206.72 o -14 4 1 2563.51 2661.52 97.93 o -12 4 1 14281.90 13345.56 344.78 o -10 4 1 11821.52 11138.43 445.80 o -8 4 1 17178.59 14892.05 434.73 o -6 4 1 17470.39 15533.14 795.49 o -4 4 1 21418.90 19096.30 830.23 o -2 4 1 12111.90 11216.31 437.05 o 0 4 1 13887.13 12937.41 694.51 o 2 4 1 19358.97 15802.37 272.58 o 4 4 1 21098.65 17465.07 275.16 o 6 4 1 20947.63 18072.82 960.83 o 8 4 1 7407.18 6691.94 419.04 o 10 4 1 18140.04 17251.64 653.97 o 12 4 1 5932.14 5825.83 285.23 o 14 4 1 7811.57 7085.85 386.32 o 16 4 1 7474.45 7163.97 341.13 o 18 4 1 5719.61 5346.37 255.69 o 20 4 1 3057.53 3043.66 119.36 o 22 4 1 4055.87 4080.70 194.20 o -21 5 1 2040.25 2023.94 124.23 o -19 5 1 1742.28 1699.97 112.92 o -17 5 1 4200.16 4168.54 321.91 o -15 5 1 6079.05 6063.64 313.32 o -13 5 1 6046.43 5394.09 170.17 o -11 5 1 12164.37 11022.79 367.23 o -9 5 1 2837.30 2700.88 160.43 o -7 5 1 7634.93 6932.41 315.07 o -5 5 1 6385.56 5969.19 245.77 o -3 5 1 5563.14 5142.98 157.78 o -1 5 1 22381.11 21133.76 980.94 o 1 5 1 15251.10 13970.85 1139.61 o 3 5 1 7048.04 5982.72 215.85 o 5 5 1 6799.57 5814.28 203.61 o 7 5 1 3059.32 2581.63 133.27 o 9 5 1 4032.98 3856.94 123.84 o 11 5 1 14308.99 12556.46 613.60 o 13 5 1 4479.09 3927.48 441.28 o 15 5 1 7259.99 6983.97 294.41 o 17 5 1 1366.95 1342.83 108.89 o 19 5 1 1497.06 1389.87 124.30 o 21 5 1 1799.02 1870.88 189.72 o -18 6 1 0.52 44.08 150.93 o -16 6 1 293.90 243.19 128.52 o -14 6 1 1055.50 1032.19 158.66 o -12 6 1 370.93 297.93 131.72 o -10 6 1 83.18 68.71 129.40 o -8 6 1 0.16 0.00 126.12 o -6 6 1 149.11 129.02 103.16 o -4 6 1 1076.74 947.55 174.30 o -2 6 1 527.31 593.82 122.95 o 0 6 1 890.92 893.42 140.01 o 2 6 1 339.34 323.74 118.54 o 4 6 1 112.65 100.17 177.58 o 6 6 1 218.58 189.30 127.24 o 8 6 1 447.29 405.85 131.72 o 10 6 1 121.12 0.00 132.58 o 12 6 1 406.07 409.81 157.24 o 14 6 1 171.58 157.01 127.90 o 16 6 1 116.77 101.58 150.21 o 18 6 1 47.05 88.65 207.04 o -15 7 1 5204.23 4651.26 386.45 o -13 7 1 4653.47 4571.27 226.97 o -11 7 1 4459.11 4053.48 263.96 o -9 7 1 5552.33 5384.98 257.92 o -7 7 1 6196.61 5477.39 261.71 o -5 7 1 8056.92 7543.53 285.16 o -3 7 1 6702.43 6484.73 238.20 o 1 7 1 5194.71 4995.01 375.42 o 3 7 1 6006.24 5762.67 374.38 o 5 7 1 7114.62 6686.44 577.22 o 7 7 1 8874.75 7400.26 218.79 o 9 7 1 5815.61 5491.87 254.30 o 11 7 1 3906.68 3353.50 208.10 o 13 7 1 4145.24 3860.55 282.06 o -8 8 1 4853.54 4370.53 403.95 o -6 8 1 5163.57 4694.65 236.15 o -4 8 1 7534.41 7446.54 527.91 o 2 8 1 5779.27 5766.48 824.63 o 4 8 1 5526.49 5101.58 262.59 o 6 8 1 5172.08 4709.13 238.80 o -28 0 2 2006.96 1698.83 180.39 o -26 0 2 1.07 80.24 147.79 o -24 0 2 3932.07 3992.02 138.72 o -22 0 2 3239.91 3432.11 136.10 o -20 0 2 3279.65 3284.14 174.91 o -18 0 2 821.06 998.26 91.02 o -16 0 2 1201.49 1590.02 120.08 o -14 0 2 4960.08 5141.44 100.71 o -12 0 2 7184.28 7678.21 135.86 o -10 0 2 19058.52 19486.51 184.55 o -8 0 2 14.52 50.77 53.70 o -6 0 2 257.80 85.87 90.39 o -4 0 2 36029.76 35715.57 635.15 o -2 0 2 739.60 1214.93 102.40 o 0 0 2 42.29 211.10 80.78 o 4 0 2 125.00 21.71 75.24 o 6 0 2 19.18 34.79 62.59 o 8 0 2 21364.91 21780.37 560.15 o 10 0 2 7670.77 8239.99 130.25 o 12 0 2 4682.41 4944.00 110.36 o 14 0 2 635.03 953.23 73.36 o 16 0 2 688.90 837.41 89.29 o 18 0 2 3086.75 3161.07 88.99 o 20 0 2 2707.75 2723.50 157.67 o 22 0 2 4003.08 4098.59 122.33 o 24 0 2 112.62 211.83 170.35 o 26 0 2 1685.29 1447.31 156.35 o -27 1 2 162.42 77.21 108.06 o -25 1 2 206.56 216.11 89.72 o -23 1 2 42.85 56.96 89.51 o -21 1 2 194.78 278.05 72.38 o -19 1 2 5395.99 5462.57 94.51 o -17 1 2 3015.31 3339.65 68.50 o -15 1 2 166.49 161.78 53.35 o -13 1 2 964.66 1156.17 59.02 o -11 1 2 428.11 481.25 49.53 o -9 1 2 1253.13 1446.14 61.59 o -7 1 2 25668.13 30039.56 442.58 o -5 1 2 64514.35 75096.90 2016.72 o -3 1 2 8302.26 9566.46 137.95 o -1 1 2 4272.97 5499.83 126.93 o 1 1 2 9145.17 9955.17 326.45 o 3 1 2 57956.80 67357.73 1071.86 o 5 1 2 26717.32 30872.88 281.57 o 7 1 2 1993.72 2220.15 75.71 o 9 1 2 305.77 382.14 56.96 o 11 1 2 1160.19 1314.66 55.71 o 13 1 2 127.86 119.62 48.79 o 15 1 2 3322.43 3730.45 74.22 o 17 1 2 6245.73 6221.17 85.34 o 19 1 2 446.22 361.85 80.43 o 21 1 2 88.79 96.26 67.99 o 23 1 2 106.69 110.43 82.83 o 25 1 2 317.70 262.25 117.99 o -26 2 2 410.40 513.02 117.48 o -24 2 2 733.40 710.33 99.96 o -22 2 2 950.28 935.56 75.42 o -20 2 2 182.31 258.99 79.16 o -18 2 2 6448.85 6550.38 137.47 o -16 2 2 506.06 672.53 69.07 o -14 2 2 104.46 89.14 53.35 o -12 2 2 7899.98 8850.42 131.89 o -10 2 2 13.38 17.97 45.55 o -8 2 2 10766.56 12989.96 301.01 o -6 2 2 3197.56 4036.89 170.21 o -4 2 2 197.99 172.46 57.92 o -2 2 2 3589.52 4497.79 99.98 o 0 2 2 3072.37 4011.28 121.10 o 2 2 2 123.00 88.11 67.14 o 4 2 2 3787.62 4453.80 90.28 o 6 2 2 9560.88 11564.54 178.16 o 8 2 2 55.48 94.85 54.99 o 10 2 2 7985.43 8714.01 88.33 o 12 2 2 22.11 37.57 59.29 o 14 2 2 436.44 627.03 68.73 o 16 2 2 5673.07 5816.87 80.44 o 18 2 2 250.84 292.92 67.10 o 20 2 2 754.54 689.84 82.23 o 22 2 2 757.79 819.38 84.49 o 24 2 2 236.13 144.04 118.03 o -25 3 2 59.83 100.89 92.66 o -23 3 2 3.81 0.00 89.10 o -21 3 2 32.37 72.68 73.12 o -19 3 2 1695.49 1732.01 72.88 o -17 3 2 7679.27 7699.47 269.35 o -15 3 2 5058.74 5204.20 171.21 o -13 3 2 3097.75 2963.84 99.11 o -11 3 2 26.48 105.49 53.03 o -9 3 2 1806.47 1863.24 65.30 o -7 3 2 11756.92 12712.43 361.63 o -5 3 2 21203.45 22744.96 778.57 o -3 3 2 2061.62 2010.78 91.81 o -1 3 2 4516.27 4068.60 102.15 o 1 3 2 2046.73 1870.49 111.87 o 3 3 2 19679.98 20161.36 266.37 o 5 3 2 12665.39 13379.88 273.16 o 7 3 2 2690.34 2787.57 75.72 o 9 3 2 5.31 6.68 54.84 o 11 3 2 2452.45 2386.46 77.32 o 13 3 2 4605.96 4869.92 163.95 o 15 3 2 8656.31 8875.08 330.85 o 17 3 2 2417.90 2388.39 103.30 o 19 3 2 25.40 26.88 80.16 o 21 3 2 4.80 17.17 108.68 o 23 3 2 95.51 210.08 106.46 o -24 4 2 1010.41 900.95 120.81 o -22 4 2 1533.07 1497.93 94.18 o -20 4 2 1.75 7.46 96.42 o -18 4 2 1765.53 1663.28 85.79 o -16 4 2 18.42 13.90 78.91 o -14 4 2 8010.52 7935.62 270.35 o -12 4 2 4112.94 4541.59 143.72 o -10 4 2 710.84 827.93 85.45 o -8 4 2 228.68 285.34 53.35 o -6 4 2 3419.57 3896.55 109.22 o -4 4 2 2724.83 3007.58 84.58 o -2 4 2 8663.05 9427.50 226.25 o 0 4 2 8545.10 9140.44 204.75 o 2 4 2 3422.97 3606.08 160.68 o 4 4 2 3425.49 3679.52 158.62 o 6 4 2 195.00 211.37 120.00 o 8 4 2 800.23 823.84 90.91 o 10 4 2 3506.98 3953.65 159.74 o 12 4 2 7053.80 7071.11 204.58 o 14 4 2 1.05 17.34 101.23 o 16 4 2 1449.34 1376.27 124.04 o 18 4 2 0.32 0.00 96.25 o 20 4 2 1277.61 1215.24 113.28 o 22 4 2 969.54 680.88 138.58 o -21 5 2 492.44 463.77 118.89 o -19 5 2 283.60 285.70 115.95 o -17 5 2 29.56 31.79 103.77 o -15 5 2 23.94 63.70 99.78 o -13 5 2 1426.85 1501.25 96.70 o -11 5 2 5536.87 5788.63 175.34 o -9 5 2 1125.73 1150.17 110.74 o -7 5 2 1036.75 1090.69 96.98 o -5 5 2 262.15 270.33 107.00 o -3 5 2 1077.84 1275.46 91.59 o -1 5 2 6482.97 6656.73 251.65 o 1 5 2 912.96 1100.03 124.40 o 3 5 2 232.97 265.68 106.72 o 5 5 2 1107.26 1003.24 158.27 o 7 5 2 961.41 911.52 112.41 o 9 5 2 5796.35 5869.62 152.93 o 11 5 2 1971.30 1818.38 186.37 o 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