#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216312.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_2216312_Fobs loop_ _publ_author_name 'Yilmaz, Veysel T.' 'Hamamci, Sevim' 'Harrison, William T. A.' _publ_section_title ; (2,2'-Bipyridine)saccharinatosilver(I) ; _journal_coeditor_code BT2607 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3071 _journal_volume 63 _journal_year 2007 _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 100.198 _cell_angle_gamma 90.000 _cell_length_a 10.7803 _cell_length_b 9.7683 _cell_length_c 15.6176 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file bt2607Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' VTY37 SOTON DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 353.98 _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 1249.22 1206.45 25.68 o 4 0 0 26119.62 25564.43 425.89 o 6 0 0 8580.89 8780.39 114.71 o 8 0 0 16524.89 16534.95 311.97 o 10 0 0 31.91 71.10 17.05 o 12 0 0 5368.05 5823.88 230.85 o 2 1 0 336.21 328.27 4.76 o 3 1 0 3017.03 2968.07 32.70 o 4 1 0 687.84 774.92 13.18 o 5 1 0 4.16 -1.56 3.90 o 6 1 0 1.69 1.70 4.72 o 7 1 0 751.67 756.11 14.09 o 8 1 0 1333.63 1316.66 29.01 o 9 1 0 458.86 458.13 16.44 o 10 1 0 735.78 644.73 30.69 o 11 1 0 168.31 185.16 18.06 o 12 1 0 65.29 47.82 22.36 o 13 1 0 24.05 17.15 19.67 o 0 2 0 588.81 583.23 21.54 o 1 2 0 55.49 54.99 2.66 o 2 2 0 20385.74 19673.34 212.49 o 3 2 0 91.49 54.90 3.28 o 4 2 0 1923.34 1827.03 18.98 o 5 2 0 179.23 197.31 5.99 o 6 2 0 17534.01 17660.30 174.41 o 7 2 0 591.45 596.97 12.22 o 8 2 0 1224.86 1188.28 23.48 o 9 2 0 41.53 18.53 7.28 o 10 2 0 5666.41 5736.21 132.04 o 11 2 0 84.83 77.66 16.00 o 12 2 0 182.21 158.31 19.25 o 13 2 0 0.15 -30.22 30.22 o 1 3 0 2943.76 2760.75 29.49 o 2 3 0 514.18 559.91 7.60 o 3 3 0 13637.47 13799.57 134.59 o 4 3 0 30.60 35.94 5.98 o 5 3 0 8002.60 8280.32 82.71 o 6 3 0 54.59 60.00 5.56 o 7 3 0 2128.10 2057.22 29.75 o 8 3 0 384.91 353.15 12.12 o 9 3 0 5334.07 5447.57 111.77 o 10 3 0 15.80 5.44 25.75 o 11 3 0 1681.73 1574.49 54.36 o 12 3 0 51.03 56.51 21.72 o 13 3 0 953.90 809.53 66.62 o 0 4 0 11742.15 11895.01 259.53 o 1 4 0 8.04 2.21 3.62 o 2 4 0 5569.96 5824.06 60.29 o 3 4 0 3782.92 4382.89 44.41 o 4 4 0 9306.06 9337.38 95.58 o 5 4 0 19.84 15.91 6.64 o 6 4 0 67.76 70.26 5.94 o 7 4 0 4.78 10.92 5.69 o 8 4 0 4926.30 4954.16 96.57 o 9 4 0 619.42 542.69 23.46 o 10 4 0 220.59 233.74 18.91 o 11 4 0 72.04 28.29 37.48 o 12 4 0 613.46 630.50 42.45 o 13 4 0 25.01 23.04 37.72 o 1 5 0 17628.98 17418.60 192.75 o 2 5 0 126.19 124.26 7.91 o 3 5 0 11046.17 10697.95 113.15 o 4 5 0 436.79 516.58 10.19 o 5 5 0 12911.96 13448.23 147.96 o 6 5 0 173.02 167.16 7.14 o 7 5 0 4213.98 4277.09 75.17 o 8 5 0 10.93 14.05 9.12 o 9 5 0 2335.81 2343.55 76.89 o 10 5 0 0.12 22.56 30.10 o 11 5 0 1111.70 969.42 53.15 o 12 5 0 311.68 289.72 45.76 o 0 6 0 3945.32 3941.55 140.98 o 1 6 0 301.65 334.32 14.69 o 2 6 0 160.01 185.58 7.80 o 3 6 0 99.04 70.91 8.11 o 4 6 0 1053.65 1112.28 16.54 o 5 6 0 428.85 419.87 17.07 o 6 6 0 83.26 97.94 10.77 o 7 6 0 783.88 769.18 20.72 o 8 6 0 129.89 135.41 30.56 o 9 6 0 30.37 49.87 20.00 o 10 6 0 266.66 274.66 28.05 o 11 6 0 8.89 6.29 29.44 o 12 6 0 165.09 135.91 38.22 o 1 7 0 10619.89 10762.97 199.14 o 2 7 0 0.19 6.45 7.47 o 3 7 0 2036.44 2016.25 47.55 o 4 7 0 1.06 2.16 13.77 o 5 7 0 3716.78 3668.37 84.66 o 6 7 0 235.17 224.58 22.63 o 7 7 0 5387.97 5711.73 155.56 o 8 7 0 0.87 -5.21 18.42 o 9 7 0 2133.62 2129.65 90.36 o 10 7 0 15.40 -5.37 28.79 o 11 7 0 1635.07 1561.72 129.15 o 0 8 0 2566.48 2767.45 68.09 o 1 8 0 1117.08 1161.95 28.46 o 2 8 0 2448.82 2472.98 87.28 o 3 8 0 962.46 965.81 32.05 o 4 8 0 387.71 320.20 53.51 o 5 8 0 29.31 24.18 18.61 o 6 8 0 1874.79 1762.61 64.26 o 7 8 0 17.72 53.85 123.43 o 8 8 0 1668.15 1656.87 62.12 o 9 8 0 0.50 0.87 29.19 o 10 8 0 297.36 325.44 38.37 o 1 9 0 4654.44 4566.86 99.24 o 2 9 0 388.49 346.50 39.10 o 3 9 0 1586.25 1607.32 73.99 o 4 9 0 318.34 328.37 44.28 o 5 9 0 2111.50 2098.23 86.60 o 6 9 0 268.09 226.17 24.73 o 7 9 0 1474.23 1581.41 62.46 o 8 9 0 76.38 92.99 30.02 o 9 9 0 61.58 51.16 30.16 o 0 10 0 1796.77 1897.39 77.52 o 1 10 0 458.69 460.23 35.49 o 2 10 0 4126.97 4401.11 102.18 o 3 10 0 137.47 111.45 19.84 o 4 10 0 3333.72 3366.85 100.00 o 5 10 0 151.35 143.66 25.70 o 6 10 0 1546.65 1589.82 66.93 o 7 10 0 159.00 153.35 30.50 o 8 10 0 826.44 747.87 44.33 o 1 11 0 82.29 71.35 17.39 o 2 11 0 91.35 40.03 24.32 o 3 11 0 46.42 58.92 21.29 o 4 11 0 74.33 65.40 38.30 o 5 11 0 9.49 2.30 27.12 o 6 11 0 6.93 -1.00 25.18 o 0 12 0 4296.52 4421.51 211.77 o 1 12 0 411.60 281.16 33.90 o 2 12 0 352.21 442.38 37.64 o 3 12 0 454.82 333.26 41.21 o 4 12 0 2290.31 2172.77 103.86 o -13 0 1 799.88 761.21 52.87 o -11 0 1 3993.96 4085.91 174.48 o -9 0 1 2041.95 1962.72 56.57 o -7 0 1 13815.41 13852.80 205.49 o -5 0 1 17632.86 17561.69 262.85 o -3 0 1 44517.17 43549.80 813.78 o 3 0 1 35596.55 35614.67 451.93 o 5 0 1 13873.98 13642.84 147.78 o 7 0 1 5233.55 5197.22 106.28 o 9 0 1 2295.76 2234.61 75.38 o 11 0 1 2675.22 2788.96 148.54 o 13 0 1 868.59 839.59 76.48 o -13 1 1 2.14 -5.80 22.39 o -12 1 1 830.53 795.43 41.44 o -11 1 1 104.73 139.74 17.96 o -10 1 1 2329.84 2260.03 57.75 o -9 1 1 1169.41 1140.68 29.68 o -8 1 1 3810.95 3883.17 60.51 o -7 1 1 10.17 16.93 6.76 o -6 1 1 84.98 92.93 5.83 o -5 1 1 19.42 24.07 5.38 o -4 1 1 10438.21 10423.80 101.46 o -3 1 1 2041.00 2130.14 25.29 o -2 1 1 2751.21 2667.76 34.77 o 1 1 1 818.44 164.94 30.70 o 2 1 1 471.40 468.07 6.04 o 3 1 1 1621.85 1548.51 17.60 o 4 1 1 5409.29 5220.01 51.52 o 5 1 1 99.22 131.86 5.31 o 6 1 1 2623.62 2848.60 31.02 o 7 1 1 1.96 -0.78 9.64 o 8 1 1 591.67 583.21 16.90 o 9 1 1 2047.47 2021.65 42.77 o 10 1 1 188.08 160.90 14.59 o 11 1 1 159.64 179.67 17.47 o 12 1 1 567.28 580.16 33.88 o 13 1 1 0.19 21.79 24.47 o -13 2 1 1298.51 1211.66 66.75 o -12 2 1 0.04 25.55 14.48 o -11 2 1 1024.00 971.01 34.36 o -10 2 1 7.97 14.64 14.58 o -9 2 1 2565.47 2639.97 55.29 o -8 2 1 98.05 110.39 8.66 o -7 2 1 7098.83 7082.89 87.51 o -6 2 1 124.34 133.58 6.19 o -5 2 1 16691.05 17056.44 162.28 o -4 2 1 166.03 175.82 4.71 o -3 2 1 8789.43 8535.54 95.76 o -2 2 1 516.90 547.17 7.32 o -1 2 1 4177.31 3839.39 48.72 o 0 2 1 689.18 696.29 9.00 o 1 2 1 18677.06 18521.95 175.16 o 2 2 1 237.07 262.28 4.62 o 3 2 1 13553.29 13355.91 111.99 o 4 2 1 77.81 67.23 3.67 o 5 2 1 8210.39 8274.04 69.99 o 6 2 1 1033.13 1085.33 14.59 o 7 2 1 5511.57 5365.69 68.98 o 8 2 1 207.87 205.02 10.25 o 9 2 1 2295.69 2285.03 59.32 o 10 2 1 11.08 -7.32 14.04 o 11 2 1 1855.21 1941.37 59.01 o 12 2 1 4.00 -8.97 17.72 o 13 2 1 1431.72 1305.19 93.82 o -13 3 1 163.87 105.94 32.56 o -12 3 1 336.13 283.60 31.11 o -11 3 1 20.79 31.75 14.06 o -10 3 1 2601.05 2642.39 68.41 o -9 3 1 113.01 96.79 16.77 o -8 3 1 9.46 12.78 8.10 o -7 3 1 1568.33 1635.45 29.60 o -6 3 1 11530.62 11837.95 132.04 o -5 3 1 58.50 87.92 4.64 o -4 3 1 1643.48 1663.64 19.76 o -3 3 1 17.57 53.16 3.42 o -2 3 1 13693.67 13093.04 169.28 o -1 3 1 111.62 142.54 4.65 o 0 3 1 3194.43 3152.76 37.85 o 1 3 1 2192.22 2153.06 25.63 o 2 3 1 26642.26 26849.45 260.26 o 3 3 1 73.60 80.73 4.29 o 4 3 1 291.47 239.13 5.09 o 5 3 1 627.08 576.35 11.89 o 6 3 1 19282.38 20279.81 195.67 o 7 3 1 154.80 147.99 10.15 o 8 3 1 5577.16 5563.32 97.95 o 9 3 1 8.80 15.73 12.37 o 10 3 1 4646.43 4811.51 141.92 o 11 3 1 3.77 6.05 22.04 o 12 3 1 217.89 137.80 32.74 o 13 3 1 123.81 84.15 40.49 o -13 4 1 489.55 485.56 69.96 o -12 4 1 1.23 -26.21 26.21 o -11 4 1 910.24 930.76 42.99 o -10 4 1 36.49 10.09 19.35 o -9 4 1 1081.88 967.83 31.47 o -8 4 1 99.64 92.18 9.02 o -7 4 1 1027.50 1029.08 21.38 o -6 4 1 25.68 32.79 7.53 o -5 4 1 2990.50 3013.15 35.90 o -4 4 1 198.50 250.19 6.06 o -3 4 1 5093.76 5188.36 62.05 o -2 4 1 79.44 102.73 6.28 o -1 4 1 3208.68 3229.60 37.55 o 0 4 1 586.92 605.27 9.63 o 1 4 1 5236.23 5202.09 57.04 o 2 4 1 3089.03 3151.92 37.70 o 3 4 1 3639.08 3715.75 40.94 o 4 4 1 630.97 667.36 11.41 o 5 4 1 2936.15 3004.87 33.59 o 6 4 1 263.56 261.29 8.08 o 7 4 1 390.84 380.50 12.38 o 8 4 1 834.21 824.25 27.99 o 9 4 1 1311.46 1314.46 37.63 o 10 4 1 138.15 142.93 15.87 o 11 4 1 174.81 144.18 33.69 o 12 4 1 17.97 79.84 33.05 o -12 5 1 4130.90 4244.58 182.13 o -11 5 1 4.41 11.36 24.37 o -10 5 1 1571.25 1530.74 66.68 o -9 5 1 551.92 493.92 36.44 o -8 5 1 9446.54 9582.60 207.28 o -7 5 1 794.20 714.24 25.90 o -6 5 1 3791.38 3698.19 61.44 o -5 5 1 937.02 926.56 18.19 o -4 5 1 16660.26 16693.46 237.69 o -3 5 1 1239.81 1384.38 22.45 o -2 5 1 7559.01 7421.51 81.74 o -1 5 1 2105.87 2119.93 27.13 o 0 5 1 19969.26 19434.61 232.05 o 1 5 1 234.94 218.61 8.08 o 2 5 1 12875.45 13231.02 151.81 o 3 5 1 1451.73 1503.54 24.78 o 4 5 1 15440.08 15719.26 172.68 o 5 5 1 645.91 604.43 14.42 o 6 5 1 2293.55 2253.05 36.72 o 7 5 1 1244.28 1181.42 28.22 o 8 5 1 3479.85 3599.01 82.45 o 9 5 1 68.92 53.76 14.40 o 10 5 1 972.49 888.96 45.17 o 11 5 1 32.98 47.73 28.73 o 12 5 1 643.80 613.49 81.83 o -12 6 1 7.05 68.12 70.59 o -11 6 1 33.90 53.98 24.94 o -10 6 1 105.09 76.69 24.02 o -9 6 1 39.48 72.05 29.56 o -8 6 1 750.82 708.36 31.72 o -7 6 1 31.58 35.01 9.80 o -6 6 1 104.90 74.10 7.61 o -5 6 1 492.83 501.54 17.28 o -4 6 1 327.42 314.30 8.04 o -3 6 1 868.88 900.04 15.03 o -2 6 1 29.24 40.95 5.38 o -1 6 1 708.88 808.95 14.89 o 0 6 1 679.67 694.32 14.22 o 1 6 1 0.14 -0.69 6.35 o 2 6 1 596.91 691.17 15.96 o 3 6 1 22.47 15.48 9.90 o 4 6 1 940.78 1009.05 27.78 o 5 6 1 1.34 8.32 4.64 o 6 6 1 83.25 78.85 6.87 o 7 6 1 3.11 -6.40 9.37 o 8 6 1 106.44 98.63 14.81 o 9 6 1 284.08 330.60 56.14 o 10 6 1 115.84 98.69 26.42 o 11 6 1 49.09 39.81 55.42 o 12 6 1 4.93 32.06 47.80 o -11 7 1 71.83 92.12 30.85 o -10 7 1 2393.82 2416.35 144.19 o -9 7 1 172.83 199.63 25.85 o -8 7 1 1926.00 2106.82 69.36 o -7 7 1 376.64 398.90 24.65 o -6 7 1 4128.02 4304.96 95.24 o -5 7 1 702.12 685.51 15.76 o -4 7 1 7119.62 7203.53 128.09 o -3 7 1 999.71 1068.60 25.21 o -2 7 1 8395.23 8292.53 172.15 o -1 7 1 932.40 944.19 22.00 o 0 7 1 3880.60 3829.16 65.54 o 1 7 1 433.93 470.22 14.90 o 2 7 1 10438.01 10063.94 172.29 o 3 7 1 1632.54 1676.19 48.48 o 4 7 1 2932.41 2814.25 59.67 o 5 7 1 152.10 113.22 14.05 o 6 7 1 3698.66 3733.97 95.90 o 7 7 1 924.51 856.88 36.37 o 8 7 1 2340.68 2201.68 82.03 o 9 7 1 13.61 15.45 19.11 o 10 7 1 3796.00 3899.94 173.06 o 11 7 1 1288.18 1351.22 77.10 o -10 8 1 567.53 531.16 63.11 o -9 8 1 575.92 526.37 41.40 o -8 8 1 24.21 77.84 86.77 o -7 8 1 1316.62 1385.67 52.83 o -6 8 1 321.02 268.25 24.30 o -5 8 1 1045.21 1006.51 39.04 o -4 8 1 150.61 143.29 15.20 o -3 8 1 1557.04 1478.64 37.81 o -2 8 1 312.64 293.45 23.24 o -1 8 1 2175.45 2204.69 43.03 o 0 8 1 122.99 118.50 8.72 o 1 8 1 2786.27 2758.69 98.80 o 2 8 1 259.28 271.76 14.34 o 3 8 1 2155.86 2067.94 43.56 o 4 8 1 0.21 -5.34 12.49 o 5 8 1 2702.88 2604.43 84.68 o 6 8 1 195.91 183.24 22.53 o 7 8 1 458.67 469.65 27.21 o 8 8 1 236.77 209.17 29.37 o 9 8 1 1060.26 961.67 82.41 o 10 8 1 30.46 39.89 41.71 o -9 9 1 247.42 196.38 39.90 o -8 9 1 704.90 717.31 42.93 o -7 9 1 0.10 -5.84 24.28 o -6 9 1 2637.67 2490.92 78.18 o -5 9 1 526.37 523.25 31.40 o -4 9 1 2833.93 2891.28 104.00 o -3 9 1 273.19 270.76 18.54 o -2 9 1 327.62 343.18 17.46 o -1 9 1 329.52 338.70 17.21 o 0 9 1 5886.26 6164.06 119.20 o 1 9 1 715.30 768.59 25.57 o 2 9 1 2545.58 2733.28 83.16 o 3 9 1 80.33 58.19 16.20 o 4 9 1 1405.32 1429.24 47.02 o 5 9 1 550.96 562.97 28.36 o 6 9 1 1389.25 1385.83 58.54 o 7 9 1 37.72 68.64 28.50 o 8 9 1 504.54 550.22 62.80 o 9 9 1 1103.51 1064.90 56.95 o -8 10 1 460.02 415.34 41.18 o -7 10 1 2243.60 2556.36 158.67 o -6 10 1 0.16 -17.46 24.39 o -5 10 1 2924.58 3079.77 90.74 o -4 10 1 113.48 112.68 29.35 o -3 10 1 3228.45 3442.76 102.60 o -2 10 1 320.51 296.00 19.62 o -1 10 1 1991.81 1997.34 51.36 o 0 10 1 66.18 42.59 22.69 o 1 10 1 4015.67 4036.07 92.68 o 2 10 1 10.85 2.14 13.01 o 3 10 1 1969.25 2108.53 65.77 o 4 10 1 4.70 -22.65 27.12 o 5 10 1 1823.29 1787.59 74.74 o 6 10 1 308.53 333.86 30.34 o 7 10 1 1725.92 1772.81 74.20 o 8 10 1 54.95 2.13 42.41 o -6 11 1 8.04 28.39 30.31 o -5 11 1 362.28 372.46 37.22 o -4 11 1 114.20 128.87 44.02 o -3 11 1 6.42 61.28 21.65 o -2 11 1 83.61 108.21 26.92 o -1 11 1 412.16 385.36 24.68 o 0 11 1 144.01 110.13 20.32 o 1 11 1 25.51 -11.16 17.89 o 2 11 1 21.12 15.79 15.09 o 3 11 1 954.53 955.34 39.75 o 4 11 1 281.48 263.54 35.60 o 5 11 1 11.99 11.33 27.19 o 6 11 1 6.06 43.35 31.02 o -4 12 1 0.66 75.06 40.47 o -3 12 1 2507.47 2586.65 101.31 o -2 12 1 219.26 256.76 31.19 o -1 12 1 544.24 570.34 46.72 o 0 12 1 237.99 258.85 35.03 o 1 12 1 2948.57 2858.85 96.64 o 2 12 1 4.46 5.15 25.14 o 3 12 1 1803.41 1709.79 78.06 o 4 12 1 254.49 390.71 44.94 o -12 0 2 4035.19 4008.90 181.68 o -10 0 2 958.71 930.00 36.18 o -8 0 2 16933.97 16684.30 342.23 o -6 0 2 6635.17 6454.50 103.99 o -4 0 2 23711.14 23049.13 286.51 o -2 0 2 1124.43 1106.69 24.46 o 2 0 2 1586.57 1441.72 20.11 o 4 0 2 23190.71 22774.06 286.09 o 6 0 2 3671.98 3547.82 52.95 o 8 0 2 11685.65 11982.54 271.61 o 10 0 2 13.80 9.50 18.16 o 12 0 2 2809.70 2749.77 148.07 o -13 1 2 87.83 55.36 29.77 o -12 1 2 480.45 401.72 25.38 o -11 1 2 1835.28 1833.00 59.26 o -10 1 2 343.26 319.27 15.07 o -9 1 2 1669.42 1678.39 37.06 o -8 1 2 79.39 89.26 10.17 o -7 1 2 2096.02 2196.14 31.62 o -6 1 2 174.52 169.30 8.04 o -5 1 2 749.92 741.44 12.44 o -4 1 2 7742.59 7946.51 77.54 o -3 1 2 553.87 530.57 9.45 o -2 1 2 416.38 461.44 9.53 o -1 1 2 815.95 809.55 14.97 o 0 1 2 434.88 159.46 20.87 o 1 1 2 13249.05 12228.89 176.93 o 2 1 2 2304.05 2323.40 21.04 o 3 1 2 2456.98 2539.90 26.19 o 4 1 2 1008.73 1000.89 11.85 o 5 1 2 563.65 755.15 10.91 o 6 1 2 323.03 279.80 7.81 o 7 1 2 35.35 22.77 7.32 o 8 1 2 1629.01 1674.53 29.47 o 9 1 2 388.67 357.54 16.35 o 10 1 2 405.74 405.40 21.83 o 11 1 2 49.82 22.67 23.99 o 12 1 2 428.34 460.79 30.98 o 13 1 2 0.87 0.98 27.54 o -13 2 2 93.75 55.72 25.91 o -12 2 2 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