#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012610.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_2012610_Fobs loop_ _publ_author_name 'Mohamed, Ahmed A.' 'Fackler, Jr, John P.' _publ_section_title ; Bis(3,5-dimethylpyrazole-\kN^2^)silver(I) nitrate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m228 _journal_page_last m229 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.994 _cell_angle_beta 109.472 _cell_angle_gamma 101.011 _cell_length_a 10.0295 _cell_length_b 11.3361 _cell_length_c 13.6563 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bk1637Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xl in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 435.03 _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 0 239.32 237.56 8.87 o 2 0 0 88.62 105.33 9.23 o 3 0 0 0.60 -2.94 5.59 o 4 0 0 20045.82 20133.38 290.01 o 5 0 0 89.60 114.49 12.43 o 6 0 0 1605.07 1482.28 37.34 o 7 0 0 21.11 16.05 18.92 o 8 0 0 1788.66 1673.10 61.48 o 9 0 0 205.59 268.55 74.91 o 10 0 0 469.11 546.93 84.68 o -11 1 0 168.73 427.01 44.95 o -10 1 0 1.15 34.49 22.05 o -9 1 0 1460.06 1544.75 140.20 o -8 1 0 1.60 0.67 22.88 o -7 1 0 1377.06 1563.42 134.44 o -6 1 0 493.33 506.21 44.95 o -5 1 0 8164.44 8105.65 124.94 o -4 1 0 184.50 172.82 10.72 o -3 1 0 535.18 482.95 26.67 o -2 1 0 244.15 237.16 15.62 o -1 1 0 57497.60 53340.16 1120.37 o 0 1 0 3506.52 3227.85 115.18 o 1 1 0 6.36 51.61 23.81 o 2 1 0 311.91 338.39 34.29 o 3 1 0 28429.69 30928.58 439.07 o 4 1 0 8.27 1.97 7.23 o 5 1 0 1467.11 1445.98 35.34 o 6 1 0 41.83 46.29 16.02 o 7 1 0 2845.99 2714.07 59.67 o 8 1 0 75.97 68.02 25.64 o 9 1 0 975.66 943.95 66.49 o 10 1 0 9.37 26.18 40.40 o -11 2 0 19.58 14.98 24.35 o -10 2 0 501.39 580.67 87.89 o -9 2 0 0.21 6.16 19.28 o -8 2 0 1155.89 1183.49 63.81 o -7 2 0 110.09 55.93 22.59 o -6 2 0 2762.89 2717.45 69.75 o -5 2 0 400.58 369.08 25.63 o -4 2 0 1219.97 1173.21 35.19 o -2 2 0 714.27 676.84 29.03 o -1 2 0 1473.96 1449.59 43.32 o 0 2 0 142.29 145.56 7.62 o 1 2 0 3484.51 3711.40 68.44 o 2 2 0 28466.38 31101.49 441.01 o 3 2 0 3959.23 4292.94 70.37 o 4 2 0 2431.51 2389.53 47.01 o 5 2 0 634.27 601.99 23.95 o 6 2 0 5498.04 5486.86 96.17 o 7 2 0 7.60 5.36 13.10 o 8 2 0 863.35 817.71 32.78 o 9 2 0 88.64 108.67 26.66 o 10 2 0 463.82 523.98 106.89 o -10 3 0 31.30 40.94 31.84 o -9 3 0 805.62 1096.69 63.94 o -8 3 0 5.86 20.60 32.37 o -7 3 0 3361.91 3329.20 83.94 o -6 3 0 7.63 -2.05 15.12 o -5 3 0 602.37 634.63 29.43 o -4 3 0 1.69 13.28 9.51 o -3 3 0 8114.08 7887.00 178.59 o -2 3 0 5874.33 5791.65 90.11 o -1 3 0 90.95 81.53 7.74 o 0 3 0 2828.98 2822.45 54.23 o 1 3 0 12162.49 12794.60 252.30 o 2 3 0 3191.39 3300.91 73.57 o 3 3 0 2698.61 2849.98 51.28 o 4 3 0 596.99 638.47 22.68 o 5 3 0 8990.36 9597.95 151.27 o 6 3 0 140.80 155.87 17.95 o 7 3 0 392.80 358.88 24.12 o 8 3 0 162.38 175.37 19.68 o 9 3 0 766.22 782.86 77.05 o 10 3 0 346.80 536.71 66.89 o -10 4 0 630.18 668.76 39.96 o -9 4 0 95.05 142.21 24.14 o -8 4 0 2001.72 1905.44 62.66 o -7 4 0 0.96 -17.68 18.50 o -6 4 0 1925.62 1874.96 55.65 o -5 4 0 88.62 83.76 14.90 o -4 4 0 12271.39 12483.28 229.55 o -3 4 0 2181.32 2216.05 50.70 o -2 4 0 131.57 118.43 8.52 o -1 4 0 284.33 250.72 10.22 o 0 4 0 16255.30 17431.39 296.02 o 1 4 0 247.09 335.09 15.31 o 2 4 0 1002.08 962.99 24.23 o 3 4 0 322.13 343.67 16.22 o 4 4 0 2320.83 2356.50 48.27 o 5 4 0 1140.71 1174.56 35.01 o 6 4 0 340.28 340.18 23.23 o 7 4 0 23.38 12.25 12.27 o 8 4 0 126.31 128.64 24.33 o 9 4 0 413.19 508.62 71.97 o -11 5 0 394.98 615.06 125.88 o -10 5 0 126.31 204.60 42.81 o -9 5 0 1135.41 1144.62 84.41 o -8 5 0 4.02 -0.23 17.08 o -7 5 0 1367.21 1338.93 49.43 o -6 5 0 477.00 436.12 30.33 o -5 5 0 14992.05 15445.39 284.59 o -4 5 0 270.00 228.63 19.16 o -3 5 0 1558.57 1545.51 35.98 o -2 5 0 463.58 406.14 13.34 o -1 5 0 4036.50 4012.89 77.27 o 0 5 0 105.74 81.82 10.22 o 1 5 0 199.61 182.87 13.42 o 2 5 0 44.62 64.48 15.79 o 3 5 0 70.66 51.79 10.83 o 4 5 0 634.10 598.85 32.16 o 5 5 0 697.10 721.08 37.00 o 6 5 0 80.42 68.58 19.35 o 7 5 0 338.41 325.89 28.87 o 8 5 0 21.56 5.16 17.36 o 9 5 0 158.49 167.23 29.13 o -10 6 0 1169.44 1159.12 101.13 o -9 6 0 0.46 -18.99 26.62 o -8 6 0 419.53 411.94 30.40 o -7 6 0 723.21 734.83 38.36 o -6 6 0 9447.62 9752.73 191.87 o -5 6 0 375.91 366.39 25.65 o -4 6 0 1679.42 1514.90 59.47 o -3 6 0 1182.10 1249.77 27.56 o -2 6 0 8596.94 8687.97 220.14 o -1 6 0 249.52 220.82 14.28 o 0 6 0 66.66 69.67 9.98 o 1 6 0 337.93 362.62 18.79 o 2 6 0 5628.29 5470.40 137.52 o 3 6 0 736.01 738.26 25.50 o 4 6 0 1426.91 1484.88 50.84 o 5 6 0 290.97 328.16 28.72 o 6 6 0 876.29 892.82 43.31 o 7 6 0 64.90 58.39 20.70 o 8 6 0 118.98 142.07 26.78 o -10 7 0 0.27 -1.31 16.52 o -9 7 0 333.38 336.30 29.75 o -8 7 0 403.68 418.85 30.20 o -7 7 0 1546.06 1491.98 51.35 o -6 7 0 219.88 203.36 25.07 o -5 7 0 553.04 569.93 31.30 o -4 7 0 1630.74 1625.42 46.93 o -3 7 0 15065.72 15509.83 228.17 o -2 7 0 1329.09 1329.20 30.40 o -1 7 0 8.00 -3.83 7.31 o 0 7 0 2096.53 2021.33 50.29 o 1 7 0 8372.43 8985.34 167.42 o 2 7 0 747.43 777.81 30.73 o 3 7 0 1030.86 1067.15 31.58 o 4 7 0 240.63 230.75 25.32 o 5 7 0 1226.81 1183.48 47.50 o 6 7 0 1146.63 1166.16 50.10 o 7 7 0 160.46 178.26 26.61 o 8 7 0 11.85 -20.80 50.43 o -10 8 0 188.62 233.13 25.95 o -9 8 0 340.16 355.35 29.69 o -8 8 0 388.01 347.98 28.02 o -7 8 0 64.69 51.10 19.00 o -6 8 0 382.17 364.81 27.36 o -5 8 0 1045.90 1079.39 45.62 o -4 8 0 3716.85 3678.35 84.17 o -3 8 0 1513.64 1498.26 40.90 o -2 8 0 0.29 -10.74 7.16 o -1 8 0 1434.83 1522.00 42.95 o 0 8 0 6480.58 7056.29 137.24 o 1 8 0 83.88 80.27 14.00 o 2 8 0 179.88 181.97 19.42 o 3 8 0 1030.46 1007.66 32.63 o 4 8 0 1637.40 1594.83 55.18 o 5 8 0 587.94 590.60 36.83 o 6 8 0 238.45 235.61 32.64 o 7 8 0 57.44 32.56 49.10 o -9 9 0 653.47 663.73 74.51 o -8 9 0 20.52 14.00 15.74 o -7 9 0 46.22 57.77 16.86 o -6 9 0 1123.63 1096.02 42.35 o -5 9 0 1031.66 994.22 52.44 o -4 9 0 71.81 58.86 18.19 o -3 9 0 41.84 26.18 10.40 o -2 9 0 694.12 682.85 28.36 o -1 9 0 2627.86 2684.60 65.46 o 0 9 0 914.11 923.71 34.87 o 1 9 0 5.82 6.57 10.27 o 2 9 0 392.94 356.15 23.67 o 3 9 0 421.51 404.52 22.68 o 4 9 0 275.18 274.55 21.43 o 5 9 0 283.42 259.95 27.82 o 6 9 0 142.62 131.27 57.12 o -8 10 0 18.06 35.85 19.26 o -7 10 0 616.20 671.82 47.62 o -6 10 0 674.85 671.29 45.48 o -4 10 0 11.11 -10.70 13.11 o -3 10 0 360.80 356.91 32.64 o -2 10 0 120.37 131.64 15.13 o -1 10 0 841.97 831.92 33.11 o 0 10 0 50.47 45.77 12.80 o 1 10 0 1.11 2.01 9.18 o 2 10 0 386.66 389.09 29.16 o 3 10 0 597.42 597.41 27.16 o 4 10 0 184.20 183.59 18.59 o 5 10 0 136.49 101.41 27.96 o -8 11 0 126.44 147.42 27.56 o -7 11 0 250.19 253.10 31.57 o -6 11 0 83.17 74.38 21.67 o -5 11 0 0.14 -13.65 14.98 o -4 11 0 680.10 683.86 46.29 o -3 11 0 428.53 476.51 37.72 o -2 11 0 33.08 34.31 11.20 o -1 11 0 232.24 215.11 19.42 o 0 11 0 322.05 323.94 23.16 o 1 11 0 383.97 350.69 24.39 o 2 11 0 492.15 485.61 42.01 o 3 11 0 58.40 41.43 14.70 o 4 11 0 49.88 18.67 19.41 o -7 12 0 192.75 201.73 30.77 o -6 12 0 7.66 1.87 17.66 o -5 12 0 564.17 574.70 45.48 o -4 12 0 1374.67 1349.80 67.96 o -3 12 0 175.46 178.72 28.63 o -2 12 0 169.84 172.30 27.02 o -1 12 0 685.34 658.06 32.34 o 0 12 0 255.71 239.83 21.47 o 1 12 0 151.85 160.84 19.37 o 2 12 0 22.95 42.86 15.25 o -5 13 0 655.76 644.53 49.50 o -4 13 0 406.51 352.10 38.53 o -3 13 0 34.19 27.83 19.00 o -2 13 0 257.73 203.87 30.77 o -1 13 0 508.51 514.49 29.98 o 0 13 0 276.06 269.92 22.79 o 0 -13 1 6.66 1.82 10.82 o 1 -13 1 401.66 397.05 39.06 o 2 -13 1 642.11 652.83 48.96 o 3 -13 1 552.17 565.07 46.02 o 4 -13 1 32.26 32.37 18.19 o -3 -12 1 188.75 159.08 19.13 o -2 -12 1 424.97 574.94 31.53 o -1 -12 1 54.37 77.12 15.80 o 0 -12 1 660.07 671.17 33.39 o 1 -12 1 883.00 850.43 36.88 o 2 -12 1 694.11 665.94 47.09 o 3 -12 1 22.63 16.05 17.93 o 4 -12 1 507.58 500.59 42.27 o 5 -12 1 1027.88 1008.40 59.93 o 6 -12 1 657.27 735.50 51.91 o -4 -11 1 479.00 418.07 25.46 o -3 -11 1 180.35 160.11 17.71 o -2 -11 1 134.33 139.43 19.26 o -1 -11 1 522.01 528.90 29.00 o 0 -11 1 185.80 170.95 18.77 o 1 -11 1 1636.91 1606.16 50.41 o 2 -11 1 13.30 12.84 16.05 o 3 -11 1 339.21 324.81 33.71 o 4 -11 1 1402.71 1380.03 66.89 o 5 -11 1 729.31 733.36 48.69 o 6 -11 1 233.09 229.29 30.50 o 7 -11 1 75.16 89.09 23.01 o 8 -11 1 188.98 286.28 32.37 o -5 -10 1 421.66 371.80 34.65 o -4 -10 1 8.20 -4.55 13.13 o -3 -10 1 154.59 159.22 17.20 o -2 -10 1 1349.67 1303.43 55.92 o -1 -10 1 353.21 357.39 23.00 o 0 -10 1 459.60 472.64 25.54 o 1 -10 1 117.35 109.52 14.57 o 2 -10 1 304.03 289.38 20.04 o 3 -10 1 916.39 907.27 49.76 o 4 -10 1 644.09 630.89 42.54 o 5 -10 1 219.68 235.71 28.90 o 6 -10 1 79.76 100.33 23.28 o 7 -10 1 547.26 624.47 46.02 o 8 -10 1 458.64 500.05 42.27 o -6 -9 1 230.23 189.72 25.82 o -5 -9 1 11.71 15.88 16.23 o -4 -9 1 75.15 81.68 15.45 o -3 -9 1 1081.12 1033.89 31.78 o -2 -9 1 2075.12 2064.77 58.01 o -1 -9 1 1.72 -9.19 9.14 o 0 -9 1 8.86 6.66 9.73 o 1 -9 1 1392.08 1372.02 41.98 o 2 -9 1 1879.19 1845.57 49.62 o 3 -9 1 1771.74 1852.53 72.77 o 4 -9 1 22.88 30.23 16.32 o 5 -9 1 85.51 100.06 21.40 o 6 -9 1 2421.97 2586.55 71.50 o 7 -9 1 803.01 835.42 39.48 o 8 -9 1 127.75 144.73 21.95 o 9 -9 1 9.95 22.72 15.49 o -7 -8 1 225.12 183.34 35.99 o -6 -8 1 66.62 58.38 21.00 o -5 -8 1 133.55 136.25 23.86 o -4 -8 1 48.42 61.00 14.38 o -3 -8 1 4478.27 4364.18 69.82 o -2 -8 1 1333.57 1329.21 42.68 o -1 -8 1 217.10 212.06 18.73 o 0 -8 1 3253.31 3247.35 73.48 o 1 -8 1 5237.28 5521.57 110.00 o 2 -8 1 595.14 538.32 23.16 o 3 -8 1 103.70 122.07 11.77 o 4 -8 1 337.66 310.66 24.29 o 5 -8 1 1790.63 1790.24 54.61 o 6 -8 1 204.84 203.63 23.00 o 7 -8 1 397.12 393.57 28.73 o 8 -8 1 0.78 -11.48 13.11 o 9 -8 1 774.94 804.88 54.31 o -8 -7 1 399.19 336.81 32.64 o -7 -7 1 65.05 59.98 28.63 o -6 -7 1 391.82 437.26 33.41 o -5 -7 1 834.91 830.17 40.82 o -4 -7 1 3725.87 3813.73 92.22 o -3 -7 1 1562.15 1579.39 37.27 o -2 -7 1 220.86 202.41 18.16 o -1 -7 1 2476.60 2573.23 60.77 o 0 -7 1 9832.25 10535.38 190.79 o 1 -7 1 153.76 134.66 13.52 o 2 -7 1 16.75 6.79 8.29 o 3 -7 1 952.89 939.03 26.38 o 4 -7 1 3806.92 3623.89 82.35 o 5 -7 1 297.88 209.12 23.60 o 6 -7 1 560.87 584.14 32.80 o 7 -7 1 0.76 -15.79 13.00 o 8 -7 1 726.74 721.74 47.62 o 9 -7 1 160.14 196.31 25.31 o 10 -7 1 445.53 524.05 81.47 o -9 -6 1 380.05 307.42 62.34 o -8 -6 1 0.54 -4.70 18.49 o -7 -6 1 705.76 685.05 41.01 o -6 -6 1 1543.18 1585.02 56.18 o -5 -6 1 1857.76 1945.57 89.09 o -4 -6 1 472.58 478.78 31.31 o -3 -6 1 174.42 159.03 14.61 o -2 -6 1 1130.85 1110.70 34.79 o -1 -6 1 14024.73 15032.74 263.32 o 0 -6 1 2548.44 2724.20 59.29 o 1 -6 1 16.59 9.37 5.57 o 2 -6 1 668.25 597.89 17.89 o 3 -6 1 13293.53 13607.09 249.32 o 4 -6 1 693.44 605.11 27.56 o 5 -6 1 173.43 170.70 29.16 o 6 -6 1 23.19 7.49 15.55 o 7 -6 1 2159.51 2185.34 64.46 o 8 -6 1 84.74 74.49 19.61 o 9 -6 1 252.28 232.03 26.87 o 10 -6 1 9.00 24.82 17.74 o -9 -5 1 0.08 -46.55 45.48 o -8 -5 1 545.60 532.84 37.96 o -7 -5 1 97.80 102.98 44.15 o -6 -5 1 778.36 771.64 40.91 o -5 -5 1 122.84 123.25 20.72 o -4 -5 1 87.46 102.89 17.80 o -3 -5 1 1326.28 1288.90 31.30 o -2 -5 1 8181.23 8067.15 148.47 o -1 -5 1 922.01 943.04 27.98 o 0 -5 1 48.94 45.53 7.46 o 1 -5 1 161.18 122.54 8.99 o 2 -5 1 13716.34 14029.59 204.01 o 3 -5 1 3382.06 3396.69 72.76 o 4 -5 1 3.42 -1.68 9.19 o 5 -5 1 222.34 198.39 21.77 o 6 -5 1 5197.14 5228.98 113.31 o 7 -5 1 200.40 187.64 25.21 o 8 -5 1 506.18 500.26 33.46 o 9 -5 1 3.58 -5.91 16.97 o 10 -5 1 1338.75 1307.50 76.39 o -10 -4 1 0.27 37.72 46.55 o -9 -4 1 383.80 397.05 63.41 o -8 -4 1 123.30 154.25 25.81 o -7 -4 1 698.20 683.57 38.86 o -6 -4 1 26.66 35.81 15.73 o -5 -4 1 350.83 354.90 27.40 o -4 -4 1 429.83 389.24 25.19 o -3 -4 1 6572.81 6902.69 130.68 o -2 -4 1 1005.75 1077.94 22.79 o -1 -4 1 405.70 374.89 15.99 o 0 -4 1 266.68 299.82 13.71 o 1 -4 1 19366.26 20171.15 288.08 o 2 -4 1 3797.99 3923.74 78.09 o 3 -4 1 54.36 76.09 10.54 o 4 -4 1 108.80 114.46 13.90 o 5 -4 1 7238.03 6871.06 136.86 o 6 -4 1 135.38 119.33 24.88 o 7 -4 1 1316.92 1273.80 49.83 o 8 -4 1 6.45 2.55 18.05 o 9 -4 1 978.25 1031.66 46.40 o 10 -4 1 4.52 33.24 23.95 o -10 -3 1 315.95 573.36 70.90 o -9 -3 1 160.95 177.92 55.12 o -8 -3 1 2010.86 1977.47 101.67 o -7 -3 1 22.25 9.38 14.92 o -6 -3 1 1021.76 1043.87 43.11 o -5 -3 1 559.15 555.61 30.56 o -4 -3 1 11439.36 11915.04 213.53 o -3 -3 1 663.58 727.71 27.25 o -2 -3 1 119.87 109.97 8.98 o -1 -3 1 526.60 530.56 17.59 o 0 -3 1 28153.72 28771.17 480.70 o 1 -3 1 634.51 674.12 15.61 o 2 -3 1 251.58 248.63 18.86 o 3 -3 1 802.07 795.35 26.23 o 4 -3 1 16150.97 16529.04 298.03 o 5 -3 1 1360.45 1412.47 53.11 o 6 -3 1 613.28 583.39 33.53 o 7 -3 1 13.92 -15.37 19.22 o 8 -3 1 1296.77 1327.17 51.16 o 9 -3 1 17.00 14.74 19.67 o 10 -3 1 323.12 406.36 80.00 o -10 -2 1 2.62 60.73 44.15 o -9 -2 1 1362.74 1442.37 90.16 o -8 -2 1 169.05 167.18 28.07 o -7 -2 1 1289.17 1264.09 41.14 o -6 -2 1 537.20 585.37 34.68 o -5 -2 1 9366.78 9825.24 194.66 o -4 -2 1 326.39 315.54 16.69 o -3 -2 1 979.52 1008.30 31.36 o -2 -2 1 540.26 608.19 23.05 o -1 -2 1 3307.43 3561.44 66.08 o 0 -2 1 258.95 274.70 10.02 o 1 -2 1 319.30 363.58 20.60 o 2 -2 1 2996.05 2988.25 60.78 o 3 -2 1 16123.95 16190.99 288.59 o 4 -2 1 446.75 462.61 23.20 o 5 -2 1 716.72 620.71 29.52 o 6 -2 1 17.30 4.71 17.00 o 7 -2 1 3106.52 3081.86 167.89 o 8 -2 1 28.94 19.42 20.43 o 9 -2 1 480.96 456.58 54.05 o 10 -2 1 95.70 137.83 45.89 o -11 -1 1 1.52 122.54 38.26 o -10 -1 1 218.91 268.62 50.57 o -9 -1 1 82.03 78.17 24.90 o -8 -1 1 815.84 779.17 47.15 o -7 -1 1 5.50 -10.55 21.65 o -6 -1 1 4611.89 4745.57 84.43 o -5 -1 1 124.86 116.52 12.99 o -4 -1 1 1984.64 2036.50 40.84 o -3 -1 1 62.53 86.03 9.72 o -2 -1 1 3204.32 3402.28 127.76 o -1 -1 1 336.13 376.59 10.99 o 0 -1 1 36.77 45.22 5.35 o 1 -1 1 1098.72 1094.20 86.55 o 2 -1 1 1093.69 952.44 34.11 o 3 -1 1 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