#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/43/2014338.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_2014338_Fobs loop_ _publ_author_name 'Hamamci, Sevim' 'Yilmaz, Veysel T.' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; Monoclinic and triclinic concomitant polymorphs of di-\m-pyridazine-1\k^2^N:2\k^2^N'-bis[(saccharinato)silver(I)] ; _journal_coeditor_code GD1419 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m1 _journal_page_last m3 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.090 _cell_angle_beta 83.087 _cell_angle_gamma 71.148 _cell_length_a 7.3231 _cell_length_b 7.7516 _cell_length_c 11.5389 _exptl_crystal_F_000 364.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file gd1419IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\ORHVEYS11_3_DENE\ORHVEYS11_3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 117.80 _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' 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 1 0 0 11459.33 11256.22 368.53 o 2 0 0 1584.84 1810.99 53.09 o 3 0 0 283.10 278.32 3.53 o 4 0 0 75.15 69.08 3.22 o 5 0 0 650.05 626.52 5.09 o 6 0 0 412.24 375.61 3.56 o 7 0 0 350.63 333.68 7.09 o 8 0 0 167.12 159.34 4.72 o -8 1 0 177.01 183.67 4.72 o -7 1 0 521.43 539.15 20.28 o -6 1 0 287.85 295.95 3.49 o -5 1 0 147.47 136.80 3.54 o -4 1 0 1184.41 1153.36 19.13 o -3 1 0 1696.68 1582.58 49.14 o -2 1 0 1014.71 940.92 25.14 o -1 1 0 1409.95 1403.95 36.58 o 0 1 0 192.31 219.37 6.35 o 1 1 0 1670.78 1800.82 38.16 o 3 1 0 7836.80 7785.81 293.62 o 4 1 0 1125.39 995.33 20.82 o 5 1 0 793.56 748.05 15.89 o 6 1 0 263.00 259.05 5.87 o 7 1 0 0.06 5.19 4.02 o 8 1 0 23.65 30.45 4.64 o -7 2 0 28.21 32.56 3.96 o -6 2 0 37.99 49.07 3.07 o -5 2 0 602.83 626.21 3.80 o -4 2 0 1456.13 1433.74 32.24 o -3 2 0 1058.64 1039.53 44.26 o -2 2 0 3097.08 2968.37 63.27 o -1 2 0 6557.56 6333.58 154.89 o 0 2 0 5634.69 5752.28 156.01 o 1 2 0 3812.91 3909.89 62.75 o 2 2 0 439.20 582.59 11.96 o 3 2 0 92.05 115.01 4.85 o 4 2 0 180.21 248.22 7.38 o 5 2 0 2810.05 2756.56 99.74 o 6 2 0 3598.51 3491.53 97.29 o 7 2 0 906.49 898.10 35.62 o 8 2 0 442.75 428.91 26.37 o -7 3 0 625.30 637.81 5.23 o -6 3 0 798.30 839.18 9.59 o -5 3 0 658.54 662.04 3.81 o -4 3 0 324.64 331.83 6.78 o -3 3 0 33.06 49.63 7.70 o -2 3 0 3026.80 3036.25 96.91 o -1 3 0 2347.16 2282.71 74.88 o 0 3 0 34.37 31.59 7.04 o 1 3 0 1815.59 1852.66 53.89 o 2 3 0 2992.04 3156.10 52.65 o 3 3 0 481.17 480.75 8.59 o 4 3 0 701.71 681.18 23.16 o 5 3 0 1141.26 1168.70 42.45 o 6 3 0 475.21 496.12 15.51 o 7 3 0 9.63 11.87 3.69 o 8 3 0 453.80 417.55 18.08 o -6 4 0 162.98 168.42 4.24 o -5 4 0 751.52 771.56 4.94 o -4 4 0 2213.28 2214.05 73.47 o -3 4 0 3322.44 3292.33 29.89 o -2 4 0 2497.42 2366.51 35.81 o -1 4 0 1578.21 1662.24 61.74 o 0 4 0 22.53 31.78 2.97 o 1 4 0 2645.45 2808.95 77.88 o 2 4 0 936.94 959.05 32.18 o 3 4 0 879.37 918.85 23.01 o 4 4 0 1869.40 1951.20 84.74 o 5 4 0 442.27 449.66 22.05 o 6 4 0 541.80 563.49 29.73 o 7 4 0 709.46 700.30 28.27 o 8 4 0 126.00 133.06 5.48 o -5 5 0 11.40 15.60 3.78 o -4 5 0 10.62 19.79 3.78 o -3 5 0 108.60 121.29 4.47 o -2 5 0 1299.49 1331.61 19.09 o -1 5 0 1640.28 1654.14 64.62 o 0 5 0 2075.23 2077.43 76.64 o 1 5 0 3806.68 3771.52 116.09 o 2 5 0 2256.09 2346.56 58.13 o 3 5 0 3.94 44.40 13.13 o 4 5 0 462.78 500.86 23.56 o 5 5 0 193.00 203.93 11.78 o 6 5 0 193.20 210.76 4.49 o 7 5 0 125.16 138.05 6.79 o 8 5 0 51.62 50.16 5.35 o -4 6 0 479.22 492.40 10.90 o -3 6 0 517.83 547.53 3.92 o -2 6 0 184.98 204.50 6.58 o -1 6 0 19.34 27.15 2.85 o 0 6 0 4.23 10.48 5.36 o 1 6 0 387.02 397.84 15.54 o 2 6 0 3680.80 3810.72 103.03 o 3 6 0 4647.95 4708.31 154.19 o 4 6 0 2250.82 2306.47 87.81 o 5 6 0 577.74 638.08 39.88 o 6 6 0 17.92 22.48 4.02 o 7 6 0 184.20 168.01 6.99 o 8 6 0 59.33 65.17 5.14 o -3 7 0 177.68 174.25 5.03 o -2 7 0 266.29 260.15 5.55 o -1 7 0 535.31 533.07 6.70 o 0 7 0 279.79 295.70 6.03 o 1 7 0 569.33 595.04 17.16 o 2 7 0 958.17 1001.57 35.01 o 3 7 0 6.67 7.57 2.75 o 4 7 0 669.89 703.21 23.64 o 5 7 0 1069.84 1110.27 58.18 o 6 7 0 902.57 944.63 50.74 o 7 7 0 435.72 445.11 7.39 o -1 8 0 408.35 383.80 4.40 o 0 8 0 533.51 553.26 19.15 o 1 8 0 259.27 268.17 5.22 o 2 8 0 891.81 880.38 31.62 o 3 8 0 1131.22 1158.71 48.61 o 4 8 0 100.21 110.07 3.63 o 5 8 0 5.47 7.19 3.83 o 6 8 0 44.18 39.56 6.59 o 2 9 0 261.37 242.06 10.89 o 3 9 0 95.21 90.29 4.56 o 4 9 0 379.88 348.36 7.50 o -6 -8 1 487.07 441.51 7.59 o -5 -8 1 28.01 24.60 4.75 o -4 -8 1 351.09 344.12 8.88 o -3 -8 1 591.97 564.46 19.47 o -2 -8 1 841.71 804.49 35.18 o -1 -8 1 989.87 956.13 25.71 o 0 -8 1 260.61 245.33 11.30 o 1 -8 1 99.75 89.04 3.42 o -7 -7 1 141.52 140.76 5.09 o -6 -7 1 424.33 382.46 62.92 o -5 -7 1 1072.73 1030.29 31.60 o -4 -7 1 1883.07 1822.32 54.07 o -3 -7 1 922.51 938.10 40.61 o -2 -7 1 89.28 104.77 3.48 o -1 -7 1 41.27 41.19 3.63 o 0 -7 1 232.54 242.52 9.52 o 1 -7 1 494.51 508.77 8.82 o 2 -7 1 902.08 926.45 12.95 o 3 -7 1 719.24 709.61 10.44 o -8 -6 1 27.19 21.55 5.55 o -7 -6 1 0.41 -0.73 5.79 o -6 -6 1 9.64 10.16 4.80 o -5 -6 1 0.30 -2.89 4.78 o -4 -6 1 398.25 441.56 17.58 o -3 -6 1 1204.14 1241.94 48.48 o -2 -6 1 1740.53 1795.29 67.01 o -1 -6 1 1976.39 2028.04 71.25 o 0 -6 1 1168.83 1223.31 32.90 o 1 -6 1 128.20 141.84 3.12 o 2 -6 1 15.31 15.79 4.55 o 3 -6 1 11.66 15.64 3.26 o 4 -6 1 667.92 697.32 7.81 o -8 -5 1 268.72 258.87 8.82 o -7 -5 1 502.49 482.82 15.25 o -6 -5 1 712.52 684.33 26.20 o -5 -5 1 4.21 15.69 4.11 o -4 -5 1 1.64 9.59 4.44 o -3 -5 1 1251.17 1376.75 47.77 o -2 -5 1 193.50 207.10 6.69 o -1 -5 1 586.20 631.43 23.48 o 0 -5 1 1602.77 1587.00 63.76 o 1 -5 1 2420.34 2322.88 57.09 o 2 -5 1 2147.84 2157.65 29.26 o 3 -5 1 1799.80 1777.56 28.71 o 4 -5 1 894.02 889.20 10.96 o 5 -5 1 44.34 40.57 3.78 o -8 -4 1 73.93 81.20 4.56 o -7 -4 1 252.94 265.77 8.06 o -6 -4 1 858.28 854.77 19.52 o -5 -4 1 1691.14 1612.12 60.34 o -4 -4 1 2064.34 2147.00 85.84 o -3 -4 1 484.92 513.42 21.94 o -2 -4 1 45.22 55.35 6.98 o -1 -4 1 1190.82 1247.48 38.58 o 0 -4 1 420.08 447.27 19.76 o 1 -4 1 151.71 171.74 4.13 o 2 -4 1 87.51 90.35 2.66 o 3 -4 1 373.29 378.69 6.44 o 4 -4 1 1241.21 1265.09 11.72 o 5 -4 1 1200.28 1244.01 21.85 o 6 -4 1 496.66 509.87 19.28 o -8 -3 1 1089.16 998.94 37.08 o -7 -3 1 1568.40 1513.88 71.34 o -6 -3 1 39.18 38.31 3.58 o -5 -3 1 94.76 86.18 4.21 o -4 -3 1 0.58 10.57 3.30 o -3 -3 1 1654.94 1715.57 48.46 o -2 -3 1 2738.38 2795.88 70.09 o -1 -3 1 7166.75 7406.84 258.06 o 0 -3 1 6087.58 6223.69 195.98 o 1 -3 1 1236.42 1162.45 23.57 o 2 -3 1 449.58 448.21 10.10 o 3 -3 1 290.36 326.63 5.75 o 4 -3 1 262.81 268.84 6.15 o 5 -3 1 0.24 5.93 3.00 o 6 -3 1 770.74 788.63 13.96 o 7 -3 1 493.42 515.83 5.09 o -8 -2 1 77.44 72.21 4.87 o -7 -2 1 7.97 14.69 3.91 o -6 -2 1 196.69 187.31 7.93 o -5 -2 1 4511.61 4466.30 184.55 o -4 -2 1 6380.45 6508.52 245.16 o -3 -2 1 876.31 845.81 33.65 o -2 -2 1 6.29 19.31 3.13 o -1 -2 1 341.84 392.42 11.68 o 0 -2 1 3566.90 3739.36 150.67 o 1 -2 1 9164.78 9105.03 254.27 o 2 -2 1 3491.29 3372.56 106.13 o 3 -2 1 170.26 135.53 5.65 o 4 -2 1 500.23 486.56 3.89 o 5 -2 1 547.84 594.77 8.48 o 6 -2 1 39.24 55.82 11.65 o 7 -2 1 15.98 28.36 3.23 o -8 -1 1 3.80 24.77 6.19 o -7 -1 1 59.48 58.10 3.93 o -6 -1 1 18.05 19.37 3.68 o -5 -1 1 14.71 22.23 3.42 o -4 -1 1 738.30 874.52 41.98 o -3 -1 1 3215.29 3209.85 117.71 o -1 -1 1 10737.34 70683.71 58218.82 o 0 -1 1 1275.99 1377.81 33.23 o 1 -1 1 3327.39 3324.11 74.21 o 2 -1 1 981.86 1047.88 59.75 o 3 -1 1 1953.15 1983.25 56.00 o 4 -1 1 694.98 652.56 10.90 o 5 -1 1 1166.56 1144.44 28.04 o 6 -1 1 1269.30 1278.59 23.92 o 7 -1 1 649.60 654.98 5.72 o 8 -1 1 32.59 29.81 4.43 o -8 0 1 254.25 270.55 8.79 o -7 0 1 44.39 49.75 3.96 o -6 0 1 456.70 424.35 16.48 o -5 0 1 613.70 558.44 9.29 o -4 0 1 85.48 77.66 3.05 o -3 0 1 38.96 53.60 2.57 o -2 0 1 265.19 313.20 7.90 o -1 0 1 342.42 345.18 11.33 o 1 0 1 12312.03 11776.54 820.99 o 2 0 1 4811.97 4446.73 67.53 o 3 0 1 2058.09 1882.81 59.12 o 4 0 1 344.59 314.83 3.67 o 5 0 1 27.26 27.69 3.20 o 6 0 1 39.08 42.19 3.03 o 7 0 1 434.69 426.68 3.81 o 8 0 1 282.96 275.27 4.01 o -8 1 1 7.07 3.53 4.37 o -7 1 1 487.12 484.89 18.28 o -6 1 1 679.40 670.26 26.97 o -5 1 1 572.20 546.06 5.99 o -4 1 1 3219.86 3022.41 13.98 o -3 1 1 4763.00 4614.61 535.85 o -2 1 1 1312.12 1370.15 35.67 o -1 1 1 974.51 904.72 21.06 o 0 1 1 429.51 421.84 5.65 o 1 1 1 155.59 182.68 6.29 o 2 1 1 814.89 838.66 23.39 o 3 1 1 5106.53 5245.55 122.51 o 4 1 1 4490.79 4645.79 121.74 o 5 1 1 2600.29 2585.22 109.47 o 6 1 1 2752.93 2739.74 117.31 o 7 1 1 475.48 465.08 3.95 o 8 1 1 0.09 2.99 3.68 o -7 2 1 356.46 356.01 15.58 o -6 2 1 357.08 363.13 21.08 o -5 2 1 29.68 39.07 3.67 o -4 2 1 1757.07 1714.07 17.58 o -3 2 1 4486.57 4296.75 52.48 o -2 2 1 2901.70 2625.06 70.04 o -1 2 1 3758.83 3512.27 52.90 o 0 2 1 1027.04 985.48 25.87 o 1 2 1 2.44 18.21 3.97 o 2 2 1 1165.46 1198.96 7.34 o 3 2 1 933.76 947.77 31.45 o 4 2 1 27.17 36.19 3.04 o 5 2 1 11.02 18.85 2.88 o 6 2 1 149.13 166.43 5.87 o 7 2 1 600.37 606.15 17.52 o 8 2 1 941.93 926.10 36.28 o -7 3 1 208.02 207.88 4.52 o -6 3 1 618.95 637.69 18.78 o -5 3 1 1239.17 1239.19 25.47 o -4 3 1 2559.13 2461.65 6.71 o -3 3 1 3714.84 3685.38 218.60 o -2 3 1 73.55 111.64 9.01 o -1 3 1 3560.12 3597.26 64.47 o 0 3 1 1767.47 1703.90 43.05 o 1 3 1 2450.30 2323.55 61.68 o 2 3 1 6927.72 7082.02 212.10 o 3 3 1 2288.34 2388.83 25.57 o 4 3 1 1167.47 1203.04 33.60 o 5 3 1 823.99 833.77 21.35 o 6 3 1 187.62 193.58 6.31 o 7 3 1 74.50 74.47 3.65 o 8 3 1 36.63 32.88 4.39 o 9 3 1 128.13 115.37 11.25 o -6 4 1 31.59 43.75 4.10 o -5 4 1 59.89 64.69 3.96 o -4 4 1 286.66 301.55 16.87 o -3 4 1 874.43 856.06 9.32 o -2 4 1 3031.34 2989.78 71.22 o -1 4 1 4918.67 4748.43 91.97 o 0 4 1 2333.89 2355.50 58.91 o 1 4 1 78.36 100.48 5.41 o 2 4 1 120.84 135.74 3.31 o 3 4 1 1397.07 1441.39 46.22 o 4 4 1 2953.75 3031.57 107.44 o 5 4 1 969.85 985.23 41.18 o 6 4 1 71.39 79.42 4.91 o 7 4 1 193.05 201.27 5.32 o 8 4 1 297.25 281.58 6.48 o -5 5 1 95.58 97.87 4.17 o -4 5 1 7.24 11.25 3.45 o -3 5 1 23.89 22.89 3.34 o -2 5 1 143.80 141.15 3.07 o -1 5 1 183.78 192.90 10.21 o 0 5 1 3966.08 3965.95 114.10 o 1 5 1 5583.19 5446.38 148.56 o 2 5 1 4616.42 4556.72 113.41 o 3 5 1 3806.31 4001.71 107.15 o 4 5 1 420.96 444.28 4.59 o 5 5 1 350.80 380.09 12.49 o 6 5 1 592.05 619.16 38.46 o 7 5 1 385.51 418.29 28.77 o 8 5 1 282.33 299.67 7.79 o -4 6 1 187.88 197.36 7.35 o -3 6 1 273.33 271.91 3.87 o -2 6 1 159.13 163.42 4.27 o -1 6 1 204.06 232.41 6.20 o 0 6 1 179.64 191.52 4.93 o 1 6 1 13.67 22.43 2.78 o 2 6 1 239.76 249.45 9.44 o 3 6 1 1017.33 1062.26 36.98 o 4 6 1 2196.39 2229.71 65.88 o 5 6 1 1320.64 1389.61 48.95 o 6 6 1 499.23 551.06 27.47 o 7 6 1 236.58 263.52 27.87 o 8 6 1 2.79 7.39 6.39 o -3 7 1 565.53 560.94 4.42 o -2 7 1 712.03 746.04 4.47 o -1 7 1 680.78 700.06 23.24 o 0 7 1 1891.58 1878.82 59.29 o 1 7 1 1038.33 1061.11 40.25 o 2 7 1 13.73 40.24 14.38 o 3 7 1 2.09 4.82 2.89 o 4 7 1 252.25 268.52 10.82 o 5 7 1 66.19 68.31 4.69 o 6 7 1 668.42 709.42 37.76 o 7 7 1 324.56 341.40 24.57 o -2 8 1 10.12 10.69 4.17 o -1 8 1 238.07 233.94 5.70 o 0 8 1 938.96 979.07 34.07 o 1 8 1 869.10 912.33 27.94 o 2 8 1 1101.53 1129.84 31.63 o 3 8 1 277.86 292.84 13.29 o 4 8 1 19.57 28.34 3.34 o 5 8 1 88.79 96.46 4.45 o 6 8 1 254.34 263.27 24.27 o 1 9 1 14.05 12.98 3.74 o 2 9 1 338.16 338.92 11.16 o 3 9 1 926.46 908.48 37.42 o 4 9 1 317.40 322.08 10.04 o -5 -8 2 214.04 206.10 7.24 o -4 -8 2 45.85 47.37 3.73 o -3 -8 2 25.06 25.04 3.47 o -2 -8 2 8.13 11.71 3.42 o -1 -8 2 436.44 406.29 9.57 o 0 -8 2 1274.21 1234.58 31.83 o -6 -7 2 213.53 198.47 6.81 o -5 -7 2 499.40 483.63 12.61 o -4 -7 2 451.01 433.79 12.02 o -3 -7 2 596.86 587.19 13.37 o -2 -7 2 833.88 842.11 16.11 o -1 -7 2 364.52 370.60 8.79 o 0 -7 2 82.46 88.48 3.69 o 1 -7 2 18.01 19.45 3.16 o 2 -7 2 751.97 753.79 11.94 o -7 -6 2 4.70 4.21 4.35 o -6 -6 2 8.55 6.72 4.67 o -5 -6 2 33.24 32.35 3.34 o -4 -6 2 48.15 48.93 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