#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/43/2014337.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_2014337_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 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 108.884 _cell_angle_gamma 90.000 _cell_length_a 7.2388 _cell_length_b 22.3068 _cell_length_c 7.7746 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7801 _[local]_cod_data_source_file gd1419Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\ORHVEYS11T_DENE\ORHVEYS11T' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.00 _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 2 0 0 6027.92 6230.15 511.47 o 4 0 0 20.83 13.76 8.34 o 6 0 0 1219.50 1128.20 62.24 o 8 0 0 381.61 374.33 13.72 o 1 1 0 36100.48 37356.50 12352.95 o 2 1 0 1049.23 893.26 40.46 o 3 1 0 1870.10 1656.30 75.55 o 4 1 0 10.26 3.77 5.10 o 5 1 0 916.29 881.37 33.20 o 6 1 0 57.84 66.75 5.81 o 7 1 0 735.35 721.53 19.46 o 8 1 0 2.64 3.30 7.83 o 0 2 0 26086.18 22256.25 1629.88 o 1 2 0 7873.14 7307.35 342.14 o 2 2 0 8105.95 7053.17 393.92 o 3 2 0 1555.28 1245.55 60.26 o 4 2 0 343.57 305.35 14.87 o 5 2 0 802.00 753.79 22.47 o 6 2 0 496.26 483.17 12.57 o 7 2 0 132.99 131.73 6.30 o 8 2 0 831.76 882.86 10.30 o 1 3 0 7525.64 6838.01 253.13 o 2 3 0 901.36 802.89 34.80 o 3 3 0 3518.87 3060.74 132.91 o 4 3 0 4361.16 3982.04 163.47 o 5 3 0 33.79 35.62 5.72 o 6 3 0 1236.61 1191.38 34.06 o 7 3 0 468.40 486.07 11.83 o 8 3 0 23.23 24.63 7.79 o 0 4 0 2345.01 2234.65 87.49 o 1 4 0 2.50 31.40 6.33 o 2 4 0 7572.03 7083.44 288.48 o 3 4 0 11082.36 10019.64 426.23 o 4 4 0 3466.26 3170.30 139.17 o 5 4 0 4130.70 3927.71 117.38 o 6 4 0 643.58 644.34 22.83 o 7 4 0 917.67 904.00 23.93 o 8 4 0 923.24 946.01 20.56 o 1 5 0 4158.77 3816.47 349.98 o 2 5 0 1100.18 1055.96 36.60 o 3 5 0 2582.24 2429.58 97.41 o 4 5 0 11508.79 10847.17 411.60 o 5 5 0 400.87 385.25 15.12 o 6 5 0 4218.31 4090.48 112.17 o 7 5 0 408.74 415.86 12.38 o 8 5 0 11.43 18.34 7.64 o 0 6 0 12387.90 11638.60 494.92 o 1 6 0 5885.12 5579.35 153.99 o 2 6 0 255.65 248.00 9.16 o 3 6 0 2647.50 2313.02 84.31 o 4 6 0 0.67 9.48 5.33 o 5 6 0 9149.96 8801.66 268.59 o 6 6 0 382.47 378.81 12.83 o 7 6 0 918.84 943.14 22.95 o 8 6 0 91.15 76.46 8.73 o 1 7 0 335.99 284.02 7.75 o 2 7 0 10608.65 9661.13 303.44 o 3 7 0 51.86 61.82 5.41 o 4 7 0 6405.24 5892.34 184.62 o 5 7 0 345.78 337.64 7.41 o 6 7 0 1832.86 1908.31 39.78 o 7 7 0 12.93 9.64 6.51 o 8 7 0 30.26 34.55 7.92 o 0 8 0 8444.86 8187.17 302.86 o 1 8 0 1158.17 928.69 32.16 o 2 8 0 469.04 559.23 20.79 o 3 8 0 12056.58 10852.85 368.94 o 4 8 0 293.48 328.40 12.94 o 5 8 0 3603.01 3556.50 103.76 o 6 8 0 62.58 63.27 6.41 o 7 8 0 55.40 79.07 6.66 o 8 8 0 78.00 79.28 8.48 o 1 9 0 9684.55 9311.14 300.64 o 2 9 0 11339.09 10387.86 314.59 o 3 9 0 147.48 167.23 10.93 o 4 9 0 6175.39 5743.36 156.87 o 5 9 0 234.49 231.59 6.37 o 6 9 0 423.63 427.34 15.30 o 7 9 0 255.35 242.07 7.76 o 8 9 0 269.71 285.12 8.98 o 0 10 0 10895.51 10134.61 396.87 o 1 10 0 866.11 747.51 19.72 o 2 10 0 6631.05 6209.11 167.89 o 3 10 0 9211.01 8903.76 199.06 o 4 10 0 1720.03 1686.60 41.02 o 5 10 0 3242.46 3205.63 80.60 o 6 10 0 73.60 69.77 6.60 o 7 10 0 249.55 273.45 6.87 o 8 10 0 227.76 218.60 8.70 o 1 11 0 9291.27 8569.87 257.97 o 2 11 0 540.41 493.96 13.77 o 3 11 0 21.27 19.91 6.22 o 4 11 0 4483.38 4492.37 112.30 o 5 11 0 212.86 232.85 9.07 o 6 11 0 1488.83 1516.65 28.59 o 7 11 0 1642.31 1555.77 37.75 o 8 11 0 64.07 60.02 8.69 o 0 12 0 1031.66 765.79 35.67 o 1 12 0 1175.08 1322.97 35.09 o 2 12 0 7850.37 7653.78 230.90 o 3 12 0 57.60 53.14 5.85 o 4 12 0 725.19 686.24 17.15 o 5 12 0 1616.96 1645.87 46.68 o 6 12 0 708.92 709.70 18.16 o 7 12 0 794.32 809.18 17.57 o 1 13 0 3850.42 3528.39 91.81 o 2 13 0 244.82 232.66 6.24 o 3 13 0 4080.42 3966.54 120.02 o 4 13 0 25.71 32.73 6.73 o 5 13 0 140.62 136.45 6.72 o 6 13 0 402.72 434.25 11.41 o 7 13 0 1684.47 1717.69 32.62 o 0 14 0 2542.18 2317.89 102.96 o 1 14 0 100.23 114.69 7.15 o 2 14 0 7937.88 7668.38 217.05 o 3 14 0 365.31 374.50 9.26 o 4 14 0 1598.82 1554.34 58.93 o 5 14 0 522.48 525.89 13.37 o 6 14 0 1283.03 1312.06 36.83 o 7 14 0 146.33 133.47 7.72 o 1 15 0 10336.51 9797.63 241.08 o 2 15 0 644.42 604.03 15.56 o 3 15 0 1942.58 1972.67 57.41 o 4 15 0 566.33 577.30 16.28 o 5 15 0 854.70 861.33 23.91 o 6 15 0 161.50 170.75 7.58 o 7 15 0 390.14 419.56 8.74 o 0 16 0 10345.55 10164.98 404.48 o 1 16 0 37.94 67.04 5.57 o 2 16 0 6122.88 5962.39 172.61 o 3 16 0 130.90 152.58 7.00 o 4 16 0 335.48 369.19 10.17 o 5 16 0 697.84 694.09 15.92 o 6 16 0 457.48 480.98 14.23 o 7 16 0 69.86 77.44 8.29 o 1 17 0 7690.19 7578.70 158.04 o 2 17 0 2246.52 2303.21 62.98 o 3 17 0 75.12 86.01 6.43 o 4 17 0 618.14 600.85 16.85 o 5 17 0 171.66 185.48 7.11 o 6 17 0 105.02 116.60 8.06 o 7 17 0 343.26 328.86 11.45 o 0 18 0 6602.09 6440.85 258.48 o 1 18 0 1565.80 1538.97 25.63 o 2 18 0 690.03 685.01 15.49 o 3 18 0 2202.90 2265.73 65.17 o 4 18 0 2.50 7.63 6.15 o 5 18 0 1202.73 1188.70 35.37 o 6 18 0 39.91 46.84 7.48 o 1 19 0 393.46 414.71 13.19 o 2 19 0 4005.40 3942.14 96.04 o 3 19 0 855.29 876.48 18.92 o 4 19 0 2631.94 2788.61 75.47 o 5 19 0 60.94 56.36 6.71 o 6 19 0 328.79 306.60 10.33 o 0 20 0 204.22 213.56 12.97 o 1 20 0 1515.22 1563.36 44.61 o 2 20 0 1576.00 1555.89 37.31 o 3 20 0 2557.70 2639.39 65.12 o 4 20 0 2.12 3.21 7.41 o 5 20 0 1988.60 1960.67 59.08 o 6 20 0 31.78 24.98 7.08 o 1 21 0 30.11 57.73 10.62 o 2 21 0 200.66 190.39 6.32 o 3 21 0 40.41 47.73 7.12 o 4 21 0 2851.91 2981.73 66.13 o 5 21 0 23.07 27.14 6.97 o 0 22 0 620.10 555.30 16.00 o 1 22 0 7.44 18.51 5.76 o 2 22 0 294.33 290.06 9.92 o 3 22 0 2770.72 2884.66 70.80 o 4 22 0 217.38 228.35 7.14 o 5 22 0 727.74 752.03 29.99 o 1 23 0 4.74 11.40 6.88 o 2 23 0 1050.26 1089.83 24.91 o 3 23 0 823.60 836.25 21.21 o 4 23 0 804.14 816.27 25.35 o 5 23 0 19.99 22.82 7.46 o 0 24 0 1065.92 1101.73 18.67 o 1 24 0 1422.40 1506.07 38.86 o 2 24 0 541.36 573.39 14.10 o 3 24 0 1301.70 1322.22 31.06 o 4 24 0 9.17 15.20 6.61 o 1 25 0 1779.30 1900.92 25.52 o 2 25 0 2347.30 2382.18 60.78 o 3 25 0 117.76 143.22 7.55 o 4 25 0 834.26 842.80 27.88 o 0 26 0 4233.34 4524.21 94.38 o 1 26 0 129.55 141.84 7.92 o 2 26 0 761.02 764.03 24.68 o 3 26 0 665.76 642.60 13.32 o 1 27 0 2315.13 2362.99 41.88 o 2 27 0 17.49 5.72 8.90 o 0 28 0 1227.18 1129.11 15.20 o 1 28 0 462.73 443.94 16.03 o -9 0 1 161.01 124.91 22.88 o -7 0 1 734.69 698.63 45.35 o -5 0 1 6709.01 5842.24 365.34 o -3 0 1 33321.04 24207.25 81.25 o -1 0 1 49.50 51.21 10.05 o 1 0 1 11127.02 11239.79 154.10 o 3 0 1 7880.64 7171.02 552.75 o 5 0 1 395.09 366.52 17.63 o 7 0 1 3258.74 3487.51 183.52 o -9 1 1 1.03 8.78 12.86 o -8 1 1 3.24 15.10 10.07 o -7 1 1 376.42 357.17 10.22 o -6 1 1 4377.25 4190.50 168.01 o -5 1 1 422.81 409.83 17.02 o -4 1 1 8185.87 7169.88 310.98 o -3 1 1 75.11 143.12 7.63 o -2 1 1 10943.26 10485.30 229.53 o -1 1 1 3675.27 3876.83 20.32 o 0 1 1 10.42 37.07 6.51 o 1 1 1 14.78 30.05 5.87 o 2 1 1 3616.84 3341.81 169.55 o 3 1 1 677.47 679.31 33.89 o 4 1 1 7601.70 7066.72 311.78 o 5 1 1 132.99 153.17 7.19 o 6 1 1 1835.21 1876.20 68.91 o 7 1 1 0.04 19.38 7.70 o 8 1 1 507.65 537.92 9.75 o -8 2 1 41.91 38.93 8.21 o -7 2 1 572.61 552.05 23.17 o -6 2 1 2098.46 1953.44 98.16 o -5 2 1 3370.65 3106.15 129.01 o -4 2 1 4302.07 4471.74 186.96 o -3 2 1 13154.52 11178.71 640.10 o -1 2 1 5713.18 5778.16 63.43 o 0 2 1 409.03 431.66 9.61 o 1 2 1 264.77 265.05 65.10 o 2 2 1 107.01 195.98 25.53 o 3 2 1 14301.90 13211.49 745.27 o 4 2 1 1035.15 1044.18 51.73 o 5 2 1 4065.24 3877.32 143.84 o 6 2 1 111.50 105.71 6.29 o 7 2 1 1089.11 1163.97 20.10 o 8 2 1 317.34 332.88 9.02 o -8 3 1 276.74 283.50 15.21 o -7 3 1 770.62 752.53 21.50 o -6 3 1 1428.29 1431.40 58.01 o -5 3 1 703.97 661.76 20.36 o -4 3 1 76.20 59.80 6.08 o -3 3 1 1549.44 1444.11 43.67 o -1 3 1 12322.43 12047.77 181.39 o 0 3 1 2286.51 2377.58 16.60 o 1 3 1 3209.46 2901.11 713.60 o 2 3 1 7297.14 6911.67 372.94 o 3 3 1 1641.47 1531.82 78.02 o 4 3 1 6077.15 5513.41 290.71 o 5 3 1 287.07 294.38 15.21 o 6 3 1 4011.13 3896.28 134.89 o 7 3 1 846.11 871.48 11.36 o 8 3 1 63.86 59.82 8.17 o -8 4 1 944.07 948.77 37.68 o -7 4 1 553.13 560.02 21.40 o -6 4 1 236.76 227.23 6.89 o -5 4 1 855.01 817.95 31.03 o -4 4 1 267.41 280.93 10.31 o -3 4 1 3479.69 3179.80 70.71 o -2 4 1 16236.66 15210.92 197.27 o -1 4 1 3598.25 3562.19 247.39 o 0 4 1 8273.84 8185.16 139.82 o 1 4 1 2971.96 2403.56 424.52 o 2 4 1 6424.71 5507.26 293.10 o 3 4 1 7617.69 6984.49 420.61 o 4 4 1 383.86 356.54 21.63 o 5 4 1 4788.25 4641.73 194.32 o 6 4 1 404.08 403.91 17.20 o 7 4 1 158.26 151.09 6.62 o 8 4 1 636.78 614.92 20.39 o -8 5 1 49.17 43.02 8.42 o -7 5 1 774.99 749.09 30.76 o -6 5 1 820.51 811.61 27.45 o -5 5 1 403.99 378.52 15.43 o -4 5 1 3463.49 3327.21 121.31 o -3 5 1 3199.66 3170.99 92.57 o -2 5 1 1618.85 1635.44 16.61 o -1 5 1 9107.52 7969.04 776.59 o 0 5 1 796.64 894.26 19.34 o 1 5 1 18448.80 16557.54 667.85 o 2 5 1 688.89 704.49 30.65 o 3 5 1 5075.36 4487.67 211.65 o 4 5 1 1302.60 1243.90 51.18 o 5 5 1 292.52 307.53 10.83 o 6 5 1 148.45 159.41 6.33 o 7 5 1 1473.21 1514.39 32.31 o 8 5 1 293.76 288.84 9.36 o -8 6 1 1075.55 1062.18 22.36 o -7 6 1 30.24 33.38 6.80 o -6 6 1 613.44 589.79 19.55 o -5 6 1 1721.85 1670.23 46.65 o -4 6 1 36.28 41.51 5.86 o -3 6 1 1589.31 1391.41 37.82 o -2 6 1 3748.78 3521.37 59.85 o -1 6 1 1884.01 1880.77 20.20 o 0 6 1 17576.96 16824.93 450.34 o 1 6 1 768.90 709.60 38.45 o 2 6 1 18929.85 17061.87 799.11 o 3 6 1 121.40 142.34 12.63 o 4 6 1 604.75 541.17 20.65 o 5 6 1 83.83 80.83 5.51 o 6 6 1 890.32 911.33 34.90 o 7 6 1 163.89 174.22 6.92 o 8 6 1 1084.35 1088.75 32.64 o -8 7 1 371.63 377.75 10.72 o -7 7 1 2092.97 2055.53 57.58 o -6 7 1 110.18 103.87 6.47 o -5 7 1 1286.28 1263.89 42.80 o -4 7 1 2720.33 2808.12 93.94 o -3 7 1 842.60 802.52 20.19 o -2 7 1 1810.55 2008.61 34.18 o -1 7 1 24461.01 22420.62 399.13 o 0 7 1 3738.17 3614.18 98.64 o 1 7 1 15053.74 13916.16 469.85 o 2 7 1 192.50 234.36 6.17 o 3 7 1 8475.13 7895.49 365.71 o 4 7 1 1123.78 1046.27 41.37 o 5 7 1 302.72 309.12 10.49 o 6 7 1 75.64 90.88 6.02 o 7 7 1 164.47 186.68 6.84 o 8 7 1 75.11 76.15 8.51 o -8 8 1 828.39 811.56 20.45 o -7 8 1 505.66 510.66 16.80 o -6 8 1 3947.87 3958.43 111.84 o -5 8 1 85.42 120.60 7.71 o -4 8 1 116.96 124.59 6.83 o -3 8 1 167.66 170.59 5.77 o -2 8 1 8262.93 7351.19 147.79 o -1 8 1 1470.54 1442.67 30.03 o 0 8 1 18044.09 16583.26 425.56 o 1 8 1 1768.76 1767.16 57.57 o 2 8 1 10281.96 9757.04 357.98 o 3 8 1 224.86 245.06 14.09 o 4 8 1 987.53 964.55 37.56 o 5 8 1 896.66 891.87 29.18 o 6 8 1 336.28 348.04 11.90 o 7 8 1 16.69 18.13 7.14 o 8 8 1 464.57 481.70 10.40 o -8 9 1 8.26 10.83 8.14 o -7 9 1 1011.25 1036.49 31.41 o -6 9 1 322.47 311.63 12.65 o -5 9 1 822.47 852.10 29.33 o -4 9 1 4371.30 4193.80 120.63 o -3 9 1 1966.79 1768.18 51.35 o -2 9 1 263.28 242.96 7.98 o -1 9 1 13880.51 12653.19 338.71 o 0 9 1 1384.49 1452.93 34.17 o 1 9 1 9609.10 8806.96 284.28 o 2 9 1 525.80 489.46 22.99 o 3 9 1 3445.63 3393.34 163.31 o 4 9 1 434.52 454.17 20.48 o 5 9 1 18.72 22.19 5.40 o 6 9 1 12.31 15.82 6.41 o 7 9 1 172.38 177.68 7.07 o -8 10 1 1108.66 1163.79 27.70 o -7 10 1 183.69 189.69 7.82 o -6 10 1 424.36 441.48 12.28 o -5 10 1 3614.15 3611.64 109.31 o -4 10 1 556.29 598.63 16.11 o -3 10 1 3292.51 2975.79 71.56 o -2 10 1 828.99 661.87 11.57 o -1 10 1 547.76 597.41 15.09 o 0 10 1 17148.91 16172.90 378.18 o 1 10 1 3101.92 2954.79 96.42 o 2 10 1 6172.16 5711.50 202.21 o 3 10 1 1067.54 1061.27 40.15 o 4 10 1 19.51 27.89 5.29 o 5 10 1 35.03 44.95 5.93 o 6 10 1 466.27 468.99 9.27 o 7 10 1 770.61 800.08 10.22 o -8 11 1 19.58 15.28 9.08 o -7 11 1 281.10 313.75 8.15 o -6 11 1 793.83 812.27 18.67 o -5 11 1 121.01 138.37 6.71 o -4 11 1 8000.42 7872.02 233.11 o -3 11 1 272.06 276.63 7.15 o -2 11 1 1756.57 1615.49 38.15 o -1 11 1 1115.23 1099.99 81.54 o 0 11 1 222.19 281.03 11.87 o 1 11 1 10608.98 10078.76 286.89 o 2 11 1 1965.70 1779.25 58.53 o 3 11 1 1797.24 1647.22 66.04 o 4 11 1 1371.51 1348.68 48.58 o 5 11 1 287.86 302.10 8.92 o 6 11 1 1704.79 1716.84 48.90 o 7 11 1 496.03 489.93 8.16 o -8 12 1 365.09 360.80 11.04 o -7 12 1 283.03 289.11 7.56 o -6 12 1 106.95 115.47 6.84 o -5 12 1 2445.03 2492.14 68.39 o -4 12 1 25.98 29.89 5.28 o -3 12 1 4841.52 4609.92 98.68 o -2 12 1 367.78 369.21 11.72 o -1 12 1 6584.51 6436.07 147.68 o 0 12 1 6984.45 6842.50 178.97 o 1 12 1 126.29 144.56 6.57 o 2 12 1 4228.13 3863.52 117.02 o 3 12 1 7258.87 7159.44 266.88 o 4 12 1 6.40 32.24 11.87 o 5 12 1 2463.12 2406.49 67.50 o 6 12 1 287.29 302.10 8.70 o 7 12 1 593.49 581.90 13.16 o -8 13 1 66.63 68.25 8.53 o -7 13 1 316.92 313.15 9.75 o -6 13 1 1363.03 1470.76 31.00 o -5 13 1 2.74 10.52 6.65 o -4 13 1 2270.51 2259.17 59.10 o -3 13 1 79.41 111.92 6.46 o -2 13 1 6291.75 6168.26 150.43 o -1 13 1 705.12 688.94 16.15 o 0 13 1 3438.06 3406.85 83.67 o 1 13 1 3278.13 3196.23 93.82 o 2 13 1 3022.98 2974.40 92.68 o 3 13 1 0.43 16.08 4.65 o 4 13 1 7792.01 7677.58 244.35 o 5 13 1 263.19 255.13 6.41 o 6 13 1 1503.48 1548.16 27.90 o 7 13 1 303.89 302.96 8.95 o -7 14 1 1172.07 1182.54 32.61 o -6 14 1 288.39 303.21 9.52 o -5 14 1 1723.45 1744.99 49.57 o -4 14 1 43.22 49.49 6.84 o -3 14 1 4373.27 4323.67 111.54 o -2 14 1 1112.81 1149.77 36.30 o -1 14 1 4769.79 4542.91 93.03 o 0 14 1 37.13 63.33 5.46 o 1 14 1 704.55 739.34 24.89 o 2 14 1 41.37 77.97 13.81 o 3 14 1 2834.17 2780.07 99.31 o 4 14 1 90.11 112.40 6.37 o 5 14 1 7037.18 7088.34 161.06 o 6 14 1 239.53 228.20 7.54 o 7 14 1 106.72 99.70 7.65 o -7 15 1 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