#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:11:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181150 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/29/2222938.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_2222938_Fobs loop_ _publ_author_name 'Wang, Zhao-Yang' 'Zhang, Pei-Pei' 'Yang, Guang' 'Ng, Seik Weng' _publ_section_title ; Bis[5-(2-naphthyl)-1H-pyrazole-\kN^2^]silver(I) nitrate ; _journal_coeditor_code XU2561 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m980 _journal_volume 65 _journal_year 2009 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.428 _cell_angle_gamma 90.000 _cell_length_a 13.9113 _cell_length_b 7.3396 _cell_length_c 12.6686 _exptl_crystal_F_000 564.00 _reflns_d_resolution_high 0.7691 _cod_data_source_file xu2561Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 254.84 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 2 -8 0 60.61 42.89 11.08 o 4 -8 0 87.26 94.50 6.28 o 6 -8 0 40.22 33.53 17.61 o 1 -7 0 85.43 94.24 23.87 o 3 -7 0 390.02 400.81 9.10 o 5 -7 0 123.55 101.59 6.43 o 7 -7 0 28.48 25.05 11.93 o 9 -7 0 29.85 4.55 7.95 o 0 -6 0 1493.03 1633.98 42.82 o 2 -6 0 194.02 215.61 7.47 o 4 -6 0 412.65 422.33 202.24 o 6 -6 0 215.51 212.71 11.19 o 8 -6 0 106.76 129.58 13.64 o 10 -6 0 55.59 53.42 26.71 o 12 -6 0 25.97 44.89 11.36 o 1 -5 0 1453.79 1504.65 26.28 o 3 -5 0 621.37 559.45 23.63 o 5 -5 0 603.84 618.01 39.57 o 7 -5 0 191.44 181.92 18.19 o 9 -5 0 149.22 138.12 23.30 o 11 -5 0 71.95 90.36 24.44 o 13 -5 0 16.45 14.20 19.89 o 0 -4 0 2954.46 2978.45 8.07 o 2 -4 0 1507.99 1549.56 32.89 o 4 -4 0 155.52 152.82 8.34 o 6 -4 0 665.29 713.65 7.97 o 8 -4 0 705.04 666.26 38.72 o 10 -4 0 158.44 177.92 14.21 o 12 -4 0 74.23 109.68 12.50 o 14 -4 0 27.84 20.46 21.02 o 1 -3 0 4978.55 4978.58 285.67 o 3 -3 0 2691.28 2741.73 221.08 o 5 -3 0 1812.45 2014.23 33.80 o 7 -3 0 469.05 462.18 22.77 o 9 -3 0 374.87 347.01 17.07 o 11 -3 0 131.35 93.21 21.60 o 13 -3 0 83.96 64.78 14.78 o 15 -3 0 3.92 32.95 11.93 o 0 -2 0 10491.66 11194.84 166.59 o 2 -2 0 9102.54 10216.47 867.30 o 4 -2 0 3734.05 3682.26 9.30 o 6 -2 0 2179.05 1300.79 366.24 o 8 -2 0 932.68 972.76 37.63 o 10 -2 0 192.02 211.49 28.43 o 12 -2 0 362.26 384.47 38.67 o 14 -2 0 36.66 62.50 34.66 o 1 -1 0 11175.90 11080.35 78.08 o 3 -1 0 1038.86 806.62 163.50 o 5 -1 0 1605.90 1498.20 99.84 o 7 -1 0 322.53 262.88 36.99 o 9 -1 0 640.13 203.31 41.00 o 11 -1 0 348.29 429.99 12.51 o 13 -1 0 22.79 52.27 19.89 o 2 0 0 486.12 417.46 15.46 o 4 0 0 4967.27 5164.61 33.08 o 6 0 0 5044.60 5401.51 33.85 o 8 0 0 915.88 1001.50 47.91 o 10 0 0 626.31 568.80 29.04 o 12 0 0 78.67 77.86 13.07 o 14 0 0 28.69 37.50 22.16 o 3 1 0 1104.24 1121.68 60.85 o 5 1 0 1636.03 756.41 350.08 o 7 1 0 348.58 287.95 38.70 o 9 1 0 617.75 783.57 25.63 o 11 1 0 355.84 333.31 25.03 o 13 1 0 23.24 28.41 15.34 o 15 1 0 9.24 25.00 25.00 o 4 2 0 3744.15 3663.88 111.01 o 6 2 0 2190.67 2199.87 28.70 o 8 2 0 918.82 935.08 13.68 o 10 2 0 200.23 160.33 21.04 o 12 2 0 361.55 321.91 29.57 o 5 3 0 1833.97 2035.05 54.43 o 7 3 0 478.45 414.95 12.52 o 9 3 0 371.36 372.60 14.79 o 11 3 0 135.25 114.81 14.78 o 13 3 0 83.37 91.49 11.37 o 15 3 0 4.24 3.98 25.57 o 6 4 0 674.50 669.81 27.34 o 8 4 0 696.46 705.53 11.96 o 10 4 0 156.23 188.15 14.21 o 12 4 0 75.20 69.90 20.46 o 14 4 0 27.24 48.87 17.05 o 7 5 0 190.97 190.45 12.51 o 9 5 0 148.71 124.48 11.94 o 11 5 0 71.82 67.62 21.03 o 8 6 0 103.15 106.84 18.75 o 10 6 0 53.34 25.00 8.52 o 12 6 0 26.69 25.00 14.21 o -3 -9 1 40.26 29.55 3.98 o -8 -8 1 23.52 11.86 10.72 o -6 -8 1 40.26 13.19 6.39 o -4 -8 1 120.67 76.73 14.78 o -2 -8 1 135.71 184.15 3.98 o 2 -8 1 82.35 96.04 7.39 o 4 -8 1 82.70 23.30 5.11 o 6 -8 1 18.73 28.41 9.09 o 8 -8 1 21.06 10.80 6.10 o -11 -7 1 22.26 33.52 15.91 o -9 -7 1 15.25 31.25 15.91 o -7 -7 1 137.21 131.38 6.03 o -3 -7 1 297.04 276.41 42.93 o -1 -7 1 550.70 669.21 23.33 o 1 -7 1 41.36 48.30 3.41 o 3 -7 1 333.07 268.62 29.06 o 5 -7 1 181.05 160.30 7.39 o 7 -7 1 25.22 27.55 8.52 o 9 -7 1 22.98 23.30 9.66 o -8 -6 1 272.31 258.14 46.06 o -6 -6 1 170.31 212.94 20.46 o -4 -6 1 574.68 729.68 11.95 o -2 -6 1 456.48 532.82 71.12 o 0 -6 1 863.33 887.62 83.47 o 2 -6 1 630.64 584.95 18.50 o 4 -6 1 291.15 260.45 5.87 o 6 -6 1 120.97 128.26 14.49 o 8 -6 1 80.81 64.78 13.64 o 10 -6 1 114.34 87.52 28.42 o 12 -6 1 3.26 32.95 17.05 o -13 -5 1 28.51 15.34 11.36 o -11 -5 1 2.70 10.80 13.64 o -9 -5 1 343.83 387.30 17.63 o -7 -5 1 432.34 423.86 9.10 o -5 -5 1 549.26 575.80 33.58 o -3 -5 1 1034.72 1308.34 10.84 o -1 -5 1 1066.95 1043.37 146.90 o 1 -5 1 2000.77 1993.97 33.49 o 3 -5 1 260.71 238.37 21.61 o 5 -5 1 726.40 754.19 92.55 o 7 -5 1 138.83 129.60 30.69 o 9 -5 1 181.04 234.20 34.68 o 11 -5 1 88.46 33.53 24.44 o 13 -5 1 1.73 36.36 19.32 o -12 -4 1 130.55 127.88 35.81 o -10 -4 1 47.87 43.76 9.09 o -8 -4 1 661.40 758.44 33.03 o -6 -4 1 757.38 540.72 101.99 o -4 -4 1 1187.45 1235.15 35.04 o -2 -4 1 1432.30 1303.05 35.17 o 0 -4 1 2260.93 2345.26 243.74 o 2 -4 1 1208.12 1160.88 75.12 o 4 -4 1 1429.56 1507.16 53.43 o 6 -4 1 314.71 408.40 18.20 o 8 -4 1 358.21 433.43 37.54 o 10 -4 1 173.64 139.84 34.11 o 12 -4 1 23.70 11.93 13.07 o 14 -4 1 10.25 26.14 21.02 o -15 -3 1 11.71 31.25 14.20 o -13 -3 1 56.07 47.16 20.46 o -9 -3 1 645.71 658.23 34.73 o -7 -3 1 871.37 944.13 27.94 o -5 -3 1 512.48 472.15 16.52 o -3 -3 1 9619.08 11238.99 107.32 o -1 -3 1 2512.60 2292.11 32.88 o 1 -3 1 4705.37 4859.01 86.13 o 3 -3 1 1464.30 1189.51 14.92 o 5 -3 1 2757.53 3391.22 26.45 o 7 -3 1 362.39 399.39 15.36 o 9 -3 1 237.30 258.14 11.94 o 11 -3 1 56.83 94.33 19.32 o -14 -2 1 32.85 48.87 24.43 o -12 -2 1 299.15 341.19 27.86 o -10 -2 1 318.04 355.48 28.44 o -8 -2 1 1781.87 1662.21 111.00 o -6 -2 1 2353.36 2110.62 167.26 o -4 -2 1 6106.94 3636.53 658.02 o -2 -2 1 4622.79 4504.86 71.63 o 0 -2 1 12375.22 10847.67 2029.59 o 2 -2 1 4675.54 4697.65 66.91 o 4 -2 1 3609.73 3270.26 208.74 o 6 -2 1 1105.19 1085.44 9.71 o 8 -2 1 1164.35 1249.58 42.79 o 10 -2 1 613.72 623.89 18.79 o 12 -2 1 38.42 43.19 13.07 o 14 -2 1 16.88 25.00 22.73 o -15 -1 1 30.51 40.91 22.16 o -13 -1 1 30.27 72.73 30.68 o -11 -1 1 83.68 72.74 21.60 o -9 -1 1 942.28 926.01 31.93 o -7 -1 1 3551.84 3837.85 65.87 o -5 -1 1 1192.20 1221.94 21.19 o -3 -1 1 515.25 391.77 57.11 o -1 -1 1 10644.83 7804.85 42.62 o 1 -1 1 157.37 167.48 16.80 o 3 -1 1 626.85 563.09 25.13 o 5 -1 1 1577.74 1473.22 23.50 o 7 -1 1 269.70 267.92 19.91 o 9 -1 1 649.45 436.77 148.06 o 11 -1 1 380.34 335.60 44.37 o 13 -1 1 19.63 46.02 12.50 o 15 -1 1 0.24 34.66 25.00 o -14 0 1 9.36 32.95 13.07 o -12 0 1 89.52 67.63 23.30 o -10 0 1 510.18 557.80 14.23 o -8 0 1 2563.01 2632.83 31.02 o -6 0 1 9478.23 9747.71 229.29 o -4 0 1 14925.13 17280.22 63.22 o -2 0 1 8143.07 8937.03 60.54 o 0 0 1 16780.47 15543.38 178.88 o 2 0 1 19646.36 16103.93 1013.77 o 4 0 1 1935.11 1025.91 316.24 o 6 0 1 2648.44 2358.26 154.88 o 8 0 1 1690.47 1674.06 18.30 o 10 0 1 1252.07 1297.82 54.19 o 12 0 1 56.03 60.24 16.48 o 14 0 1 10.76 53.41 18.75 o -13 1 1 29.10 33.52 28.98 o -11 1 1 88.92 82.98 22.16 o -9 1 1 925.39 1020.03 19.39 o -7 1 1 3536.70 3596.65 27.16 o -5 1 1 1192.99 1039.29 63.56 o -3 1 1 528.78 463.79 15.99 o -1 1 1 10726.32 10904.91 118.14 o 3 1 1 676.24 645.01 46.28 o 5 1 1 1621.57 1604.31 30.39 o 7 1 1 259.80 188.27 22.75 o 9 1 1 656.72 608.76 29.61 o 11 1 1 374.01 378.82 14.79 o 13 1 1 20.85 50.00 21.59 o -14 2 1 32.08 20.46 21.59 o -12 2 1 306.45 308.78 13.08 o -10 2 1 309.53 311.68 13.08 o -8 2 1 1777.86 1806.94 64.08 o -6 2 1 2349.74 2435.91 14.94 o -4 2 1 6096.67 6333.73 134.55 o 4 2 1 3652.13 3871.29 85.26 o 6 2 1 1115.30 1110.61 19.99 o 8 2 1 1146.04 806.75 270.44 o 10 2 1 611.98 550.46 49.52 o 12 2 1 36.90 47.16 11.36 o 14 2 1 17.04 23.86 23.86 o -15 3 1 12.21 21.02 11.93 o -13 3 1 55.27 29.55 22.16 o -11 3 1 29.54 31.25 10.23 o -9 3 1 635.27 616.07 37.58 o -7 3 1 865.07 921.30 13.68 o -5 3 1 535.94 495.56 43.86 o 5 3 1 2764.75 3123.37 67.85 o 7 3 1 372.76 361.28 22.76 o 9 3 1 236.10 121.11 50.04 o 11 3 1 56.70 43.76 10.23 o 13 3 1 9.91 16.48 13.07 o -14 4 1 41.23 31.82 10.80 o -12 4 1 126.81 129.59 18.76 o -10 4 1 49.75 43.19 25.57 o -8 4 1 653.17 495.37 111.03 o -6 4 1 762.83 835.88 21.65 o 6 4 1 322.18 381.68 20.48 o 8 4 1 355.86 355.50 19.91 o 10 4 1 171.87 147.23 10.80 o 14 4 1 9.64 7.95 14.77 o -13 5 1 29.46 21.02 12.50 o -11 5 1 2.35 17.05 8.52 o -9 5 1 346.89 308.82 7.96 o -7 5 1 431.70 423.85 9.10 o 7 5 1 143.24 139.83 23.30 o 9 5 1 178.25 176.22 11.94 o 11 5 1 91.04 43.19 17.05 o -12 6 1 17.96 32.96 11.36 o -10 6 1 31.16 69.89 15.34 o -8 6 1 265.36 316.70 21.61 o 8 6 1 80.49 76.72 14.78 o 10 6 1 112.44 79.00 19.89 o 12 6 1 3.67 43.75 27.27 o -11 7 1 22.68 0.57 17.05 o 9 7 1 22.96 5.68 7.95 o -3 -9 2 29.45 14.21 8.52 o -1 -9 2 24.91 19.32 7.39 o 3 -9 2 31.67 10.80 6.82 o -8 -8 2 37.05 29.55 13.07 o -4 -8 2 76.09 100.58 4.55 o -2 -8 2 215.50 270.03 12.51 o 2 -8 2 47.25 50.00 5.11 o 4 -8 2 83.90 93.20 11.37 o 6 -8 2 22.25 6.82 7.39 o -11 -7 2 31.35 27.27 17.05 o -9 -7 2 40.40 27.27 10.23 o -7 -7 2 82.29 64.47 12.93 o -5 -7 2 116.46 94.06 28.99 o -3 -7 2 206.68 238.77 16.49 o -1 -7 2 207.13 236.50 6.82 o 1 -7 2 180.78 186.45 18.76 o 3 -7 2 42.34 43.82 11.65 o 5 -7 2 167.90 184.17 12.51 o 7 -7 2 36.74 24.17 8.30 o 9 -7 2 27.90 25.00 14.21 o -12 -6 2 41.31 57.96 15.91 o -10 -6 2 51.49 67.62 25.00 o -8 -6 2 324.71 232.02 30.14 o -6 -6 2 161.76 167.79 77.31 o -4 -6 2 426.31 560.68 195.99 o -2 -6 2 918.82 1092.93 10.26 o 0 -6 2 62.36 52.28 4.55 o 2 -6 2 884.70 979.27 229.03 o 4 -6 2 320.33 374.81 13.36 o 6 -6 2 127.64 135.44 19.04 o 8 -6 2 54.20 67.62 14.77 o 10 -6 2 24.76 21.02 17.61 o -13 -5 2 35.43 43.18 14.77 o -11 -5 2 130.48 145.50 18.19 o -9 -5 2 238.60 234.25 25.59 o -7 -5 2 807.52 848.72 52.97 o -5 -5 2 602.40 675.14 10.69 o -3 -5 2 1095.92 1117.78 337.70 o -1 -5 2 490.42 498.63 6.83 o 1 -5 2 1369.50 1390.71 109.92 o 3 -5 2 889.31 978.19 76.94 o 5 -5 2 141.66 169.96 4.63 o 7 -5 2 248.45 275.19 32.41 o 9 -5 2 69.40 73.88 15.34 o 11 -5 2 9.67 5.68 18.75 o 13 -5 2 5.82 20.45 20.45 o -14 -4 2 27.13 31.25 20.46 o -12 -4 2 20.04 20.46 15.91 o -10 -4 2 554.71 649.91 11.38 o -8 -4 2 694.58 529.62 100.80 o -6 -4 2 978.37 1025.34 23.95 o -4 -4 2 2690.19 3098.30 66.94 o -2 -4 2 224.57 154.70 7.39 o 0 -4 2 1717.77 1645.05 18.32 o 2 -4 2 1794.92 1779.58 120.23 o 4 -4 2 668.16 581.66 74.62 o 6 -4 2 206.67 188.20 31.27 o 8 -4 2 136.06 117.66 19.89 o 10 -4 2 179.45 156.89 34.11 o 12 -4 2 11.56 43.75 28.98 o -15 -3 2 8.71 30.11 22.16 o -13 -3 2 7.41 15.34 11.93 o -11 -3 2 225.26 253.00 33.54 o -9 -3 2 670.28 754.55 12.53 o -7 -3 2 2072.16 1089.06 514.45 o -5 -3 2 1730.63 981.84 403.27 o -3 -3 2 2236.44 2349.67 79.65 o -1 -3 2 3881.57 3552.74 145.25 o 1 -3 2 4884.86 5113.91 10.79 o 3 -3 2 1464.06 1653.01 115.58 o 5 -3 2 989.48 880.81 80.44 o 7 -3 2 449.40 475.16 16.50 o 9 -3 2 121.74 102.31 15.35 o 11 -3 2 41.77 33.53 16.48 o 13 -3 2 3.35 11.93 10.80 o -16 -2 2 59.36 42.05 26.14 o -14 -2 2 15.66 13.07 20.45 o -12 -2 2 167.35 139.84 14.21 o -10 -2 2 1565.07 1562.17 107.38 o -8 -2 2 1007.77 1134.72 10.27 o -6 -2 2 2266.46 2209.00 42.52 o -4 -2 2 5413.61 5829.53 81.68 o -2 -2 2 6463.27 5691.14 139.52 o 0 -2 2 3107.55 3191.05 103.89 o 2 -2 2 4443.08 4648.47 84.73 o 4 -2 2 4993.83 5781.39 23.31 o 6 -2 2 1465.17 1557.72 41.73 o 8 -2 2 507.92 465.58 22.77 o 10 -2 2 281.14 287.73 20.47 o 12 -2 2 27.80 54.55 18.75 o 14 -2 2 28.18 26.14 23.30 o -15 -1 2 72.15 60.24 16.48 o -13 -1 2 65.13 54.55 9.09 o -11 -1 2 357.87 352.67 11.38 o -9 -1 2 1112.93 1191.49 10.27 o -7 -1 2 3008.66 3039.08 83.60 o -5 -1 2 1416.80 1480.25 23.51 o -3 -1 2 1124.78 1126.69 35.60 o -1 -1 2 5922.71 6127.75 12.16 o 1 -1 2 28026.62 31195.46 1622.43 o 3 -1 2 1507.57 1487.52 35.02 o 5 -1 2 638.07 666.93 15.39 o 7 -1 2 895.68 554.81 149.39 o 9 -1 2 194.88 154.64 9.67 o 13 -1 2 44.37 36.37 18.18 o 15 -1 2 1.34 2.27 26.14 o -16 0 2 52.08 10.23 20.46 o -14 0 2 58.95 39.21 11.37 o -12 0 2 159.11 165.99 11.94 o -10 0 2 380.17 396.56 11.95 o -8 0 2 7205.12 7472.10 79.14 o -6 0 2 890.48 362.70 37.70 o -4 0 2 8654.26 9300.86 15.25 o -2 0 2 3132.95 3219.73 17.19 o 0 0 2 2566.13 2421.75 37.72 o 2 0 2 64944.14 67186.89 476.17 o 4 0 2 3483.34 2933.73 8.13 o 6 0 2 2655.76 2667.36 15.53 o 8 0 2 774.48 835.88 21.65 o 10 0 2 388.19 433.46 15.93 o -15 1 2 70.64 67.62 22.16 o -13 1 2 63.24 48.87 22.16 o -11 1 2 358.23 399.32 23.89 o -9 1 2 1113.66 1150.41 15.41 o -7 1 2 2956.00 3259.66 77.82 o -5 1 2 1433.36 1416.74 11.47 o -3 1 2 1187.76 1042.89 34.48 o -1 1 2 6129.51 6564.08 12.79 o 3 1 2 1538.14 1552.72 12.06 o 5 1 2 664.12 663.02 74.11 o 7 1 2 901.88 977.36 56.45 o 9 1 2 197.29 260.39 17.06 o 11 1 2 12.07 21.59 17.05 o 13 1 2 45.72 28.41 17.05 o 15 1 2 1.52 30.11 23.29 o -16 2 2 59.23 51.14 26.71 o -12 2 2 171.67 177.93 10.23 o -10 2 2 1570.50 1671.86 18.28 o -8 2 2 1010.89 1035.47 14.83 o -6 2 2 2284.73 2216.09 106.90 o -4 2 2 5462.76 5831.25 70.54 o -2 2 2 6461.74 6045.84 48.30 o 4 2 2 4936.62 3599.52 778.40 o 6 2 2 1458.42 782.55 12.58 o 8 2 2 511.43 543.56 17.64 o 10 2 2 273.72 308.77 18.76 o 12 2 2 29.32 61.37 19.89 o 14 2 2 28.31 43.75 18.18 o -13 3 2 8.09 21.59 18.75 o -11 3 2 219.12 172.27 23.88 o -9 3 2 678.61 673.70 11.96 o -7 3 2 2054.07 1566.73 281.84 o -5 3 2 1762.89 1809.28 19.48 o 5 3 2 983.78 908.18 77.58 o 7 3 2 454.65 436.48 28.45 o 9 3 2 122.91 152.89 13.07 o 11 3 2 42.64 44.89 26.14 o 13 3 2 3.83 8.52 19.89 o -14 4 2 28.00 10.80 21.02 o -10 4 2 558.20 350.00 106.99 o -8 4 2 685.48 742.01 16.51 o -6 4 2 976.53 1010.50 57.60 o 6 4 2 204.72 216.05 15.35 o 8 4 2 136.28 129.60 6.82 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