#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/96/2229641.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_2229641_Fobs loop_ _publ_author_name 'Crawford, Devyn' 'Hofer, Anthony K.' 'Edler, Kate L.' 'Ferrence, Gregory M.' _publ_section_title ; Bis(3,5-dimethyl-1H-pyrazole-\kN^2^)silver(I) hexafluoridoantimonate ; _journal_coeditor_code FJ2400 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m496 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.560 _cell_angle_gamma 90.000 _cell_length_a 7.0242 _cell_length_b 10.9849 _cell_length_c 21.3910 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.6778 _[local]_cod_data_source_file fj2400Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 08mz273 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 554.04 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 4.27 129.57 14.68 o 2 0 0 306958.69 287934.03 9663.08 o 3 0 0 8.19 13.24 5.47 o 4 0 0 60488.91 61574.46 2087.52 o 5 0 0 13.47 -4.89 11.52 o 6 0 0 20266.66 20210.97 406.56 o 7 0 0 0.41 -11.81 11.81 o 8 0 0 3746.80 3962.55 186.29 o 1 1 0 41104.12 44393.14 1492.94 o 2 1 0 6336.88 6120.62 223.44 o 3 1 0 2636.25 2355.88 43.19 o 4 1 0 11171.48 11465.54 298.59 o 5 1 0 6966.69 6517.39 101.93 o 6 1 0 5215.83 5366.52 111.43 o 7 1 0 1367.63 1125.82 39.45 o 8 1 0 1669.22 1770.51 106.82 o 0 2 0 29503.44 31881.24 608.98 o 1 2 0 213.78 245.61 10.65 o 2 2 0 3814.47 4334.27 167.29 o 3 2 0 182.28 171.03 8.64 o 4 2 0 1736.13 1721.85 95.59 o 5 2 0 309.28 282.46 16.12 o 6 2 0 315.60 259.14 16.41 o 7 2 0 218.30 291.39 23.61 o 8 2 0 2.61 -7.20 14.97 o 1 3 0 46257.25 49416.44 1178.23 o 2 3 0 23.28 166.43 8.64 o 3 3 0 22841.96 22597.08 443.42 o 4 3 0 2847.56 3220.83 81.49 o 5 3 0 9717.79 9669.41 162.97 o 6 3 0 681.42 769.36 33.98 o 7 3 0 4027.52 4069.09 98.76 o 8 3 0 589.48 748.34 42.90 o 9 3 0 1719.34 1855.45 118.92 o 0 4 0 18223.68 18894.25 365.68 o 1 4 0 26.45 24.47 12.96 o 2 4 0 48183.02 51153.54 1226.60 o 3 4 0 48.09 23.90 4.89 o 4 4 0 14799.34 14480.50 365.68 o 5 4 0 1217.63 1401.38 45.49 o 6 4 0 5228.31 4899.20 110.85 o 7 4 0 297.95 338.90 26.20 o 8 4 0 2904.74 3017.84 98.47 o 9 4 0 0.40 3.46 15.26 o 1 5 0 130.56 147.42 15.26 o 2 5 0 2.94 44.34 14.11 o 3 5 0 3124.36 3274.10 77.74 o 4 5 0 164.41 173.62 36.86 o 5 5 0 21.77 20.44 12.96 o 6 5 0 226.45 192.34 19.29 o 7 5 0 155.12 218.54 21.60 o 8 5 0 33.56 77.17 18.72 o 0 6 0 450.66 614.45 23.90 o 1 6 0 50.23 33.40 5.76 o 2 6 0 9911.38 9804.45 200.98 o 3 6 0 268.59 238.12 25.91 o 4 6 0 1543.35 1403.68 94.15 o 5 6 0 3066.72 3184.55 81.20 o 6 6 0 653.86 657.93 33.98 o 7 6 0 1436.57 1511.08 57.01 o 8 6 0 607.03 593.72 42.33 o 1 7 0 57482.36 60052.44 809.96 o 2 7 0 9.03 14.97 16.99 o 3 7 0 24726.37 23912.66 578.75 o 4 7 0 749.35 777.71 71.70 o 5 7 0 9606.44 9332.81 187.16 o 6 7 0 366.51 402.82 28.22 o 7 7 0 5301.98 5416.91 130.72 o 8 7 0 125.95 147.13 20.73 o 0 8 0 12472.75 12792.92 262.31 o 1 8 0 6.05 6.91 5.18 o 2 8 0 11860.54 11494.05 310.39 o 3 8 0 0.00 10.37 12.38 o 4 8 0 3622.43 3458.38 177.66 o 5 8 0 1269.08 1365.67 50.68 o 6 8 0 2846.55 2820.03 82.06 o 7 8 0 648.74 682.98 40.31 o 8 8 0 1227.11 1136.76 59.89 o 1 9 0 136.29 147.42 14.40 o 2 9 0 203.57 142.24 31.38 o 3 9 0 96.87 64.50 16.99 o 4 9 0 498.46 471.92 33.69 o 5 9 0 73.39 42.61 17.85 o 6 9 0 461.06 459.83 33.11 o 7 9 0 13.87 0.58 14.40 o 8 9 0 127.54 152.32 32.82 o 0 10 0 14114.57 13924.21 289.95 o 1 10 0 13.46 27.64 11.81 o 2 10 0 7969.28 7746.87 179.96 o 3 10 0 0.20 42.90 12.67 o 4 10 0 3436.52 3124.95 97.32 o 5 10 0 1898.75 2053.26 68.24 o 6 10 0 2632.68 2373.73 77.17 o 7 10 0 1004.69 1178.52 53.27 o 1 11 0 19463.16 18618.41 336.88 o 2 11 0 7.70 -1.73 11.52 o 3 11 0 6282.91 6093.55 184.57 o 4 11 0 110.23 97.90 21.02 o 5 11 0 4641.23 4422.38 114.02 o 6 11 0 45.03 48.37 14.97 o 7 11 0 1680.99 1822.91 142.24 o 0 12 0 371.51 469.05 68.82 o 1 12 0 8.56 -9.50 21.88 o 2 12 0 120.88 95.88 16.99 o 3 12 0 3.25 -50.96 50.96 o 4 12 0 477.75 480.56 36.86 o 5 12 0 90.61 73.14 19.58 o 6 12 0 237.39 243.59 23.03 o 1 13 0 236.86 225.74 32.82 o 2 13 0 6.62 32.54 57.01 o 3 13 0 180.43 239.56 43.48 o 4 13 0 1711.97 1698.52 71.98 o 5 13 0 237.80 193.20 21.02 o 0 14 0 5679.35 5394.45 274.69 o 1 14 0 7.21 43.48 31.38 o 2 14 0 5506.84 5384.08 182.84 o 4 14 0 2564.95 2220.84 87.24 o 1 15 0 1471.84 1433.34 90.99 o 2 15 0 29.67 126.12 76.30 o 8 0 0 6169.50 3555.13 173.05 o 7 0 0 0.67 29.08 40.02 o 6 0 0 33371.20 18515.62 374.89 o 5 0 0 22.18 -4.03 12.09 o 4 0 0 99601.36 55808.29 1895.18 o -4 0 2 42363.86 23274.88 815.14 o -5 0 2 10114.42 5875.01 131.87 o -6 0 2 20521.88 11274.93 238.70 o -7 0 2 1574.12 1018.71 55.28 o -8 0 2 6916.91 3770.79 179.38 o -8 1 1 1883.18 1776.27 107.69 o -7 1 1 1149.20 1048.94 38.01 o -6 1 1 5939.02 5646.39 105.10 o -5 1 1 5859.25 6145.38 119.20 o -4 1 1 12584.42 12208.42 315.00 o -3 1 1 219.42 243.02 10.65 o -2 1 1 26985.55 27357.79 929.16 o -1 1 1 817.55 1007.19 44.34 o 0 1 1 39202.55 40870.55 608.69 o 1 1 1 811.96 996.83 45.78 o 2 1 1 26233.55 26328.43 896.63 o 3 1 1 85.38 71.12 6.91 o 4 1 1 9953.33 9333.68 248.78 o 5 1 1 135.29 80.91 10.65 o 6 1 1 5576.01 5568.94 114.31 o 7 1 1 143.30 149.44 13.24 o 8 1 1 2093.18 2162.96 122.66 o -8 2 1 2.31 -0.58 14.97 o -7 2 1 235.71 300.03 23.61 o -6 2 1 303.33 288.22 17.56 o -5 2 1 330.70 320.76 18.14 o -4 2 1 1548.09 1826.08 98.47 o -3 2 1 2871.41 2629.99 47.51 o -2 2 1 258.20 333.72 32.54 o -1 2 1 5060.95 5772.51 114.31 o 0 2 1 2774.10 3028.49 44.34 o 1 2 1 4910.64 5380.63 138.78 o 2 2 1 223.24 320.76 33.98 o 3 2 1 2792.59 2754.96 48.95 o 4 2 1 618.68 587.67 55.00 o 5 2 1 8650.06 9693.31 156.35 o 6 2 1 155.09 135.62 12.67 o 7 2 1 2494.93 2780.87 84.08 o 8 2 1 126.55 101.64 20.16 o -8 3 1 713.37 690.75 41.75 o -7 3 1 3316.00 3856.88 95.31 o -6 3 1 820.07 813.41 29.08 o -5 3 1 8002.77 8708.29 169.31 o -4 3 1 3448.78 3462.12 86.38 o -3 3 1 399.45 389.00 15.26 o -2 3 1 20176.58 23246.38 563.49 o -1 3 1 1189.54 1281.31 28.51 o 0 3 1 18552.80 19830.04 269.22 o 1 3 1 1301.36 1392.74 48.09 o 2 3 1 21458.42 23290.14 462.71 o 3 3 1 423.28 497.26 17.85 o 4 3 1 11623.70 12429.26 316.73 o 5 3 1 1345.38 1501.29 38.87 o 6 3 1 4089.65 4182.53 96.46 o 7 3 1 541.49 662.82 34.26 o 8 3 1 1919.51 2155.19 77.17 o 9 3 1 0.94 4.32 13.24 o -9 4 1 80.09 95.88 24.19 o -8 4 1 2398.91 2861.20 95.31 o -7 4 1 360.42 437.66 28.51 o -6 4 1 4359.60 4560.88 105.10 o -5 4 1 1459.96 1517.13 47.80 o -4 4 1 12260.32 13540.69 344.08 o -3 4 1 1723.71 1756.11 42.61 o -2 4 1 1126.91 1376.33 31.38 o -1 4 1 10702.28 10832.09 186.58 o 0 4 1 4040.42 4380.92 65.94 o 1 4 1 9927.56 10843.03 274.40 o 2 4 1 991.98 1268.35 51.54 o 3 4 1 1380.17 1538.72 41.75 o 4 4 1 2740.17 3142.23 93.00 o 5 4 1 1957.71 2089.54 58.16 o 6 4 1 1179.63 1204.72 44.34 o 7 4 1 1030.12 1110.85 45.21 o 8 4 1 628.95 753.52 45.21 o 9 4 1 112.62 166.14 20.16 o -8 5 1 39.69 115.46 19.00 o -7 5 1 134.59 171.90 21.02 o -6 5 1 274.79 174.49 19.00 o -5 5 1 23.06 21.88 12.38 o -4 5 1 198.43 178.23 38.01 o -3 5 1 94.64 114.02 9.50 o -2 5 1 1203.71 990.78 31.96 o -1 5 1 1085.63 1017.27 27.35 o 0 5 1 2168.71 2167.28 37.72 o 1 5 1 916.30 993.66 31.67 o 2 5 1 1006.32 964.58 46.07 o 3 5 1 1201.87 924.56 43.48 o 4 5 1 4804.96 5350.68 230.64 o 5 5 1 925.52 908.14 36.86 o 6 5 1 1943.88 2173.04 64.21 o 7 5 1 237.17 222.86 22.17 o 8 5 1 1391.18 1671.75 70.83 o -8 6 1 500.04 620.21 43.77 o -7 6 1 1716.76 1634.32 59.31 o -6 6 1 538.53 571.84 31.67 o -5 6 1 3631.00 3488.61 86.67 o -4 6 1 1273.88 1247.04 87.24 o -3 6 1 6467.46 5667.70 126.12 o -2 6 1 257.52 229.48 19.87 o -1 6 1 13008.97 13032.77 227.18 o 0 6 1 44.44 71.12 7.20 o 1 6 1 13482.15 13442.50 208.18 o 2 6 1 224.94 160.38 16.70 o 3 6 1 3843.32 3650.14 112.87 o 4 6 1 210.28 227.47 43.19 o 5 6 1 3288.57 3211.62 81.20 o 6 6 1 72.56 89.55 15.84 o 7 6 1 2710.04 2905.26 84.08 o 8 6 1 5.86 23.61 14.68 o -8 7 1 146.20 141.66 20.16 o -7 7 1 4367.62 5127.25 125.83 o -6 7 1 441.67 448.89 29.95 o -5 7 1 7914.13 8589.66 174.78 o -4 7 1 906.91 832.71 74.86 o -3 7 1 234.73 463.57 33.98 o -2 7 1 1694.95 1682.40 59.03 o -1 7 1 1242.29 1337.74 29.95 o 0 7 1 2554.71 2517.12 45.78 o 1 7 1 1173.91 1305.21 29.37 o 2 7 1 1675.02 1748.05 50.68 o 3 7 1 1511.87 1507.05 63.35 o 4 7 1 1071.99 1230.92 90.70 o 5 7 1 3497.77 3852.27 94.73 o 6 7 1 1105.76 1260.86 49.24 o 7 7 1 1859.63 2065.35 69.97 o 8 7 1 474.40 530.38 38.58 o -8 8 1 1016.89 1151.74 60.47 o -7 8 1 785.91 695.07 39.45 o -6 8 1 2374.19 2581.62 77.45 o -5 8 1 1537.33 1363.37 50.96 o -4 8 1 3090.03 2975.23 159.80 o -3 8 1 3002.07 2850.84 99.34 o -2 8 1 3097.06 3135.60 96.46 o -1 8 1 7228.56 7416.32 114.31 o 0 8 1 3102.40 3069.09 55.28 o 1 8 1 7344.71 7495.79 115.17 o 2 8 1 3302.70 3098.17 109.99 o 3 8 1 3855.33 3593.13 116.61 o 4 8 1 1328.04 1235.24 64.50 o 5 8 1 3369.64 3337.16 87.82 o 6 8 1 674.40 678.09 37.43 o 7 8 1 1875.07 1987.90 69.39 o 8 8 1 269.47 339.19 27.07 o -8 9 1 135.76 200.69 34.26 o -7 9 1 16.49 29.37 14.97 o -6 9 1 484.62 517.42 34.26 o -5 9 1 88.74 62.48 18.14 o -4 9 1 477.62 477.40 34.84 o -3 9 1 213.60 211.63 29.08 o -2 9 1 750.10 719.26 49.52 o -1 9 1 968.54 1027.06 27.64 o 0 9 1 1242.15 1137.92 29.08 o 1 9 1 1080.61 1126.69 33.40 o 2 9 1 671.17 726.46 40.60 o 3 9 1 383.50 387.27 35.99 o 4 9 1 5300.48 5451.46 169.31 o 5 9 1 1257.52 1210.76 49.24 o 6 9 1 3243.01 3386.68 94.73 o 7 9 1 805.91 737.40 41.75 o 8 9 1 813.59 987.33 114.89 o -7 10 1 1218.15 1304.34 56.44 o -6 10 1 2169.92 2227.75 74.00 o -5 10 1 2295.56 2190.32 70.83 o -4 10 1 2849.23 2968.03 94.15 o -3 10 1 3257.09 3044.62 108.84 o -2 10 1 243.66 260.29 36.28 o -1 10 1 9851.91 9768.17 164.70 o 0 10 1 249.81 275.55 14.68 o 1 10 1 9474.68 9455.19 183.41 o 2 10 1 295.41 286.21 24.47 o 3 10 1 3725.67 3527.48 120.64 o 4 10 1 238.40 297.72 29.08 o 5 10 1 4287.34 4118.32 105.96 o 6 10 1 117.23 155.77 21.60 o 7 10 1 1527.63 1511.37 61.33 o -7 11 1 1395.87 1695.36 134.18 o -6 11 1 39.38 50.96 13.82 o -5 11 1 3876.44 4027.63 106.54 o -4 11 1 95.47 91.56 19.87 o -3 11 1 295.21 302.62 34.26 o -2 11 1 21.60 20.16 12.38 o -1 11 1 736.97 737.40 33.69 o 0 11 1 1.14 -12.38 12.38 o 1 11 1 833.24 788.36 35.13 o 2 11 1 24.19 22.17 13.24 o 3 11 1 134.47 153.76 26.20 o 4 11 1 1723.67 1787.21 71.12 o 5 11 1 1189.51 1256.26 53.56 o 6 11 1 807.00 816.87 44.34 o 7 11 1 557.24 687.01 90.70 o -6 12 1 254.07 265.76 24.47 o -5 12 1 109.51 90.41 15.55 o -4 12 1 517.86 448.89 35.70 o -3 12 1 250.49 190.61 36.28 o -2 12 1 281.34 222.57 24.19 o -1 12 1 315.75 311.26 32.82 o 0 12 1 321.57 334.58 42.90 o 1 12 1 338.89 337.17 34.26 o 2 12 1 274.35 222.86 24.76 o 3 12 1 262.54 170.17 59.89 o 4 12 1 264.34 252.23 32.54 o 5 12 1 1397.22 1367.40 56.44 o 6 12 1 307.56 286.78 26.49 o -5 13 1 217.03 206.45 21.60 o -4 13 1 2073.40 1784.33 75.44 o -3 13 1 137.81 91.56 19.00 o -2 13 1 4892.51 4332.26 202.13 o -1 13 1 147.80 118.34 29.08 o 0 13 1 5329.49 4961.68 177.94 o 1 13 1 151.72 135.04 29.66 o 2 13 1 4866.92 4435.05 155.48 o 3 13 1 39.97 47.80 12.09 o 4 13 1 2802.20 2644.39 93.58 o 5 13 1 219.34 187.45 19.29 o -4 14 1 2146.34 2196.36 86.67 o -2 14 1 283.08 244.74 82.35 o -1 14 1 1455.40 1246.47 80.05 o 0 14 1 262.37 367.98 51.25 o 1 14 1 1499.06 1348.11 83.79 o 2 14 1 268.73 312.98 54.71 o 4 14 1 581.09 571.26 39.73 o -2 15 1 439.50 382.95 80.91 o -1 15 1 886.94 841.92 70.83 o 0 15 1 557.56 529.80 60.47 o 1 15 1 873.93 812.26 67.66 o 2 15 1 414.71 470.48 95.88 o -8 0 2 4200.71 4044.04 191.48 o -7 0 2 955.98 1054.99 74.29 o -6 0 2 12463.14 12519.67 334.58 o -5 0 2 6142.59 6569.22 186.29 o -4 0 2 25728.00 26182.15 908.72 o -3 0 2 2721.31 2900.36 67.38 o -2 0 2 40405.70 39408.71 748.63 o -1 0 2 19829.48 20095.51 383.53 o 0 0 2 54913.13 56704.92 1108.26 o 1 0 2 35361.91 34436.37 1159.51 o 2 0 2 38199.88 39437.50 1332.56 o 3 0 2 665.54 623.09 25.34 o 4 0 2 2008.13 2284.47 114.60 o 5 0 2 5208.04 5397.62 122.95 o 6 0 2 1044.36 1040.59 41.46 o 7 0 2 1036.05 1126.40 58.16 o -8 1 2 2282.22 2287.06 129.28 o -7 1 2 118.08 122.08 13.53 o -6 1 2 5942.98 5746.02 122.37 o -5 1 2 118.19 125.25 14.97 o -4 1 2 10028.09 9350.67 349.55 o -3 1 2 141.72 233.80 10.65 o -2 1 2 382.17 196.95 27.07 o -1 1 2 119.47 209.90 12.09 o 0 1 2 20516.96 21957.58 296.57 o 1 1 2 124.88 200.11 11.23 o 2 1 2 351.78 185.43 26.78 o 3 1 2 478.16 625.97 18.14 o 4 1 2 5165.86 5024.45 147.13 o 5 1 2 344.40 404.26 16.70 o 6 1 2 5140.43 4949.59 94.15 o 7 1 2 287.32 270.37 17.85 o 8 1 2 1559.92 1477.97 93.00 o -8 2 2 142.19 160.09 21.88 o -7 2 2 2889.64 2978.68 68.24 o -6 2 2 187.71 152.32 15.26 o -5 2 2 10143.26 10609.80 200.69 o -4 2 2 745.73 644.97 28.79 o -3 2 2 15697.73 16025.56 242.73 o -2 2 2 8713.45 10515.65 371.15 o -1 2 2 70638.22 79960.51 1515.11 o 0 2 2 8934.20 9379.46 129.28 o 1 2 2 70915.30 76696.20 1821.18 o 2 2 2 9455.29 9899.76 250.50 o 3 2 2 12759.93 12616.42 212.50 o 4 2 2 5123.34 5051.23 210.19 o 5 2 2 8927.01 8777.39 143.10 o 6 2 2 1958.12 1902.38 47.51 o 7 2 2 2828.62 2830.68 84.94 o 8 2 2 906.87 945.00 56.44 o -10 3 2 494.81 6.05 31.10 o -8 3 2 1934.44 2064.20 76.30 o -7 3 2 654.11 656.49 34.26 o -6 3 2 3939.97 4112.85 95.02 o -5 3 2 1588.16 1643.53 47.22 o -4 3 2 11319.35 12297.67 320.76 o -3 3 2 3192.07 3234.65 57.30 o -2 3 2 15745.04 16845.02 391.59 o -1 3 2 10723.96 11418.90 194.93 o 0 3 2 13160.19 13563.72 186.29 o 1 3 2 10967.99 11659.32 290.24 o 2 3 2 16520.33 17323.86 428.45 o 3 3 2 3683.73 3682.97 82.93 o 4 3 2 9839.67 10408.25 268.35 o 5 3 2 2228.54 2312.11 51.54 o 6 3 2 3074.73 3219.39 79.76 o 7 3 2 774.13 773.68 36.28 o 8 3 2 1603.84 1788.36 68.82 o 9 3 2 319.02 90.12 22.75 o -9 4 2 591.14 517.13 50.39 o -8 4 2 759.43 743.45 45.21 o -7 4 2 1159.19 1227.46 47.80 o -6 4 2 1432.60 1325.07 46.65 o -5 4 2 2015.70 2175.34 56.72 o -4 4 2 3225.01 3293.10 100.49 o -3 4 2 5682.05 5725.29 110.28 o -2 4 2 8796.24 9512.20 225.74 o -1 4 2 3020.64 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