#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/07/2210760.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_2210760_Fobs loop_ _publ_author_name 'L\'opez-Rodr\'iguez, Mat\'ias' 'Brito, Iv\'an' 'Vargas, Danitza' 'C\'ardenas, Alejandro' _publ_section_title ; catena-Poly[[nitratosilver(I)]-\m-2,2'-dithiobis(5-nitropyridine)] ; _journal_coeditor_code OM2053 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2690 _journal_page_last m2692 _journal_volume 62 _journal_year 2006 _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 92.709 _cell_angle_gamma 90.000 _cell_length_a 5.9734 _cell_length_b 24.9110 _cell_length_c 9.8107 _exptl_crystal_F_000 943.84 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file om2053Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kw3abs1 P 21/c R = 0.05' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.87 _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 6236.23 7034.30 167.36 o 2 0 0 28508.80 30942.45 694.24 o 3 0 0 1191.34 892.46 52.63 o 4 0 0 2742.43 2918.79 239.48 o 5 0 0 1740.60 1767.97 120.57 o 6 0 0 817.36 858.42 149.77 o 7 0 0 390.86 220.16 142.51 o 1 1 0 8853.77 10204.90 166.68 o 2 1 0 50565.34 55377.09 861.47 o 3 1 0 41.10 47.37 15.75 o 4 1 0 7885.93 8377.57 187.76 o 5 1 0 2696.43 2579.20 136.63 o 6 1 0 60.47 97.30 41.07 o 7 1 0 744.87 526.10 121.68 o 0 2 0 19118.70 18271.58 705.74 o 1 2 0 2797.33 3070.85 64.61 o 2 2 0 15925.05 17220.88 309.61 o 3 2 0 10773.79 11193.08 221.05 o 4 2 0 537.35 538.64 40.72 o 5 2 0 1279.63 1284.04 75.28 o 6 2 0 740.36 787.56 91.29 o 7 2 0 3.80 -13.15 148.54 o 1 3 0 1820.05 1830.35 46.43 o 2 3 0 11878.00 13279.85 225.02 o 3 3 0 348.19 364.42 28.71 o 4 3 0 4350.75 4194.85 104.32 o 5 3 0 441.18 493.34 81.64 o 6 3 0 0.83 -37.63 37.63 o 7 3 0 310.91 186.89 73.64 o 0 4 0 689.17 644.42 23.92 o 1 4 0 179.15 196.38 15.19 o 2 4 0 911.86 860.21 42.68 o 3 4 0 556.92 587.49 33.18 o 4 4 0 819.87 869.55 44.22 o 5 4 0 1.22 -22.54 28.06 o 6 4 0 30.88 72.50 47.46 o 7 4 0 0.28 -54.02 59.28 o 1 5 0 298.25 289.26 18.94 o 2 5 0 489.16 468.38 24.45 o 3 5 0 748.22 769.63 40.48 o 4 5 0 749.46 777.73 54.09 o 5 5 0 453.09 485.68 60.62 o 6 5 0 52.98 83.87 47.59 o 7 5 0 42.16 142.99 79.99 o 0 6 0 10328.68 11042.35 260.15 o 1 6 0 2146.99 2256.79 52.47 o 2 6 0 2738.50 2701.43 64.88 o 3 6 0 3342.68 3417.79 84.68 o 4 6 0 0.23 3.73 28.74 o 5 6 0 143.58 145.39 41.75 o 6 6 0 185.22 247.61 62.48 o 7 6 0 33.58 1.56 57.92 o 1 7 0 4742.82 4738.78 101.54 o 2 7 0 8972.24 8889.02 162.84 o 3 7 0 95.33 118.34 25.43 o 4 7 0 2649.67 2543.33 123.89 o 5 7 0 1702.19 1484.54 86.52 o 6 7 0 12.09 97.69 52.59 o 7 7 0 414.99 425.33 293.40 o 0 8 0 33833.53 37516.00 713.73 o 1 8 0 2161.25 2074.51 53.33 o 2 8 0 8132.98 8520.24 158.61 o 3 8 0 6088.20 5788.42 123.56 o 4 8 0 420.82 431.44 44.41 o 5 8 0 261.43 334.55 54.11 o 6 8 0 973.25 985.15 108.77 o 7 8 0 241.07 241.05 77.74 o 1 9 0 12438.09 12878.41 242.72 o 2 9 0 15692.23 16113.46 276.49 o 3 9 0 383.62 377.08 38.31 o 4 9 0 4397.05 4293.27 125.31 o 5 9 0 2815.51 2697.97 131.44 o 6 9 0 17.74 141.14 65.26 o 7 9 0 718.44 875.92 134.44 o 0 10 0 15440.26 15682.11 319.46 o 1 10 0 5047.58 5550.40 112.38 o 2 10 0 11428.02 12234.87 219.07 o 3 10 0 7359.07 7263.70 150.54 o 4 10 0 106.35 85.84 29.14 o 5 10 0 58.08 61.16 37.97 o 6 10 0 536.88 488.63 97.36 o 7 10 0 153.99 142.86 133.47 o 1 11 0 264.76 290.45 25.65 o 2 11 0 7660.05 7516.67 204.39 o 3 11 0 347.87 330.10 38.91 o 4 11 0 3288.37 3395.14 127.97 o 5 11 0 653.80 597.09 68.31 o 6 11 0 162.14 166.00 104.47 o 7 11 0 360.35 507.60 150.56 o 0 12 0 32781.34 34358.69 668.82 o 1 12 0 132.72 187.99 23.73 o 2 12 0 683.45 671.81 36.49 o 3 12 0 603.12 668.46 51.08 o 4 12 0 1075.59 1084.70 74.18 o 5 12 0 911.47 901.29 94.88 o 6 12 0 11.27 -50.64 53.65 o 7 12 0 53.07 136.73 101.61 o 1 13 0 1686.96 1714.49 55.44 o 2 13 0 4862.01 5004.23 158.63 o 3 13 0 156.90 205.18 34.94 o 4 13 0 2.41 1.21 31.77 o 5 13 0 7.84 55.33 41.50 o 6 13 0 189.17 91.87 88.45 o 0 14 0 680.20 655.40 85.98 o 1 14 0 592.68 706.21 44.24 o 2 14 0 246.96 277.66 35.16 o 3 14 0 731.26 740.51 65.60 o 4 14 0 414.82 412.82 65.71 o 5 14 0 44.12 78.82 41.68 o 6 14 0 2.07 65.96 108.31 o 1 15 0 3197.75 3146.19 78.09 o 2 15 0 154.69 215.62 34.14 o 3 15 0 1152.47 1279.39 153.34 o 4 15 0 5.25 35.62 39.71 o 5 15 0 404.46 480.71 76.72 o 6 15 0 65.40 65.70 64.34 o 0 16 0 1954.30 1687.66 84.88 o 1 16 0 1194.46 1191.31 47.23 o 2 16 0 1587.26 1626.89 70.35 o 3 16 0 4524.78 5073.55 163.56 o 4 16 0 122.56 182.73 50.61 o 5 16 0 23.31 21.78 45.17 o 6 16 0 59.44 46.23 61.88 o 1 17 0 4651.87 4528.75 121.82 o 2 17 0 586.27 617.26 53.59 o 3 17 0 289.79 315.11 49.82 o 4 17 0 1490.72 1408.08 101.62 o 5 17 0 1652.66 1549.67 115.96 o 6 17 0 157.65 76.31 67.04 o 0 18 0 2222.60 2253.52 228.51 o 1 18 0 1520.44 1448.35 62.17 o 2 18 0 2044.68 1917.41 136.20 o 3 18 0 4149.14 4328.21 151.63 o 4 18 0 0.06 28.32 37.15 o 5 18 0 40.33 113.31 54.12 o 6 18 0 308.88 354.49 93.87 o 1 19 0 3549.54 3333.13 96.95 o 2 19 0 2109.72 2100.31 98.42 o 3 19 0 4.90 -24.38 29.45 o 4 19 0 1709.55 1781.57 118.25 o 5 19 0 1250.56 1244.10 119.45 o 0 20 0 6021.24 5825.68 340.64 o 1 20 0 1070.83 1049.03 55.83 o 2 20 0 697.93 656.77 60.73 o 3 20 0 266.88 338.29 51.76 o 4 20 0 55.49 53.54 45.18 o 5 20 0 1.06 -2.61 46.88 o 1 21 0 20.15 39.50 29.68 o 2 21 0 954.88 1011.43 97.35 o 3 21 0 216.86 245.43 50.44 o 4 21 0 914.09 1001.37 142.08 o 5 21 0 515.49 501.16 86.06 o 0 22 0 233.38 205.96 66.00 o 1 22 0 473.87 595.65 55.31 o 2 22 0 360.04 453.96 53.65 o 3 22 0 105.08 82.11 49.93 o 4 22 0 23.83 -31.31 56.71 o 5 22 0 193.18 181.88 88.47 o 1 23 0 98.64 49.85 37.49 o 2 23 0 209.57 130.26 44.29 o 3 23 0 333.62 338.71 102.98 o 4 23 0 101.96 80.25 50.59 o 5 23 0 0.03 -44.31 44.31 o 0 24 0 140.59 82.75 97.12 o 1 24 0 913.86 1006.79 96.20 o 2 24 0 86.55 61.00 35.23 o 3 24 0 428.17 486.51 78.44 o 4 24 0 21.97 -27.07 44.49 o 5 24 0 0.05 -58.07 58.07 o 1 25 0 1740.46 1922.05 270.38 o 2 25 0 386.00 462.88 59.07 o 3 25 0 10.13 40.38 45.94 o 4 25 0 473.89 374.49 88.26 o 0 26 0 1286.83 1050.51 191.26 o 1 26 0 595.44 585.88 111.11 o 2 26 0 284.29 413.40 56.92 o 3 26 0 651.51 732.25 85.03 o 4 26 0 1.84 -5.22 47.35 o 1 27 0 749.37 860.63 129.97 o 2 27 0 285.25 302.58 74.95 o 3 27 0 198.79 202.66 99.24 o 4 27 0 548.44 612.83 161.67 o 0 28 0 997.52 1086.81 201.64 o 1 28 0 332.53 239.81 82.70 o 2 28 0 422.80 220.01 85.59 o 3 28 0 618.55 753.82 90.78 o 1 29 0 132.03 34.64 72.13 o 2 29 0 142.00 178.87 121.78 o 0 30 0 23.64 77.65 97.29 o 1 30 0 74.56 15.55 68.49 o 2 30 0 141.92 213.92 91.26 o 1 31 0 13.39 48.36 80.97 o -7 1 1 64.08 167.29 83.53 o -6 1 1 6.11 53.75 43.64 o -5 1 1 32.28 31.12 56.88 o -4 1 1 1260.08 1386.95 54.30 o -3 1 1 2234.85 2417.54 65.49 o -2 1 1 383.21 451.93 22.80 o -1 1 1 14260.31 16790.93 267.83 o 0 1 1 4544.89 4838.53 89.78 o 1 1 1 47.69 44.63 10.47 o 2 1 1 1647.14 1509.23 47.36 o 3 1 1 164.08 128.77 19.58 o 4 1 1 870.86 919.14 44.39 o 5 1 1 186.83 223.22 69.02 o 6 1 1 23.30 13.70 36.21 o 7 1 1 84.70 133.12 89.01 o -7 2 1 665.48 620.57 178.81 o -6 2 1 10.24 -36.62 38.05 o -5 2 1 2194.96 2134.36 81.50 o -4 2 1 2773.39 3134.32 86.36 o -3 2 1 25.22 7.29 14.22 o -2 2 1 1250.65 1312.27 44.52 o -1 2 1 115.52 131.12 12.89 o 0 2 1 1061.49 1110.82 28.21 o 1 2 1 4649.73 4496.10 141.81 o 2 2 1 7542.68 7602.95 156.36 o 3 2 1 37.77 25.21 13.42 o 4 2 1 3251.05 3196.14 106.25 o 5 2 1 499.41 551.30 59.22 o 6 2 1 104.01 124.12 63.97 o 7 2 1 135.47 111.47 62.96 o -7 3 1 402.83 644.42 152.94 o -6 3 1 58.26 88.39 47.60 o -5 3 1 350.36 423.86 45.38 o -4 3 1 1299.00 1266.32 85.09 o -3 3 1 1614.69 1500.63 50.08 o -2 3 1 758.47 792.06 29.98 o -1 3 1 678.58 628.95 24.85 o 0 3 1 23813.78 26371.81 449.18 o 1 3 1 1899.99 1835.13 41.78 o 2 3 1 3826.15 3865.74 88.58 o 3 3 1 3821.48 3917.48 116.99 o 4 3 1 786.22 793.91 56.87 o 5 3 1 357.84 346.67 69.82 o 6 3 1 1180.44 1281.84 111.84 o 7 3 1 216.94 213.45 68.91 o -7 4 1 745.86 1041.63 135.04 o -6 4 1 245.24 204.92 86.89 o -5 4 1 5743.83 5770.26 156.11 o -4 4 1 1465.55 1545.55 58.73 o -3 4 1 312.39 298.94 27.11 o -2 4 1 17672.19 18432.02 304.32 o -1 4 1 7445.53 7473.71 162.68 o 0 4 1 4840.77 5076.54 132.02 o 1 4 1 4127.24 4156.58 80.34 o 2 4 1 20794.08 20313.93 380.16 o 3 4 1 2584.34 2412.24 78.92 o 4 4 1 4057.53 3841.44 116.62 o 5 4 1 1031.31 1005.02 71.13 o 6 4 1 12.05 15.24 85.22 o 7 4 1 448.17 469.97 93.11 o -7 5 1 629.07 841.43 121.59 o -6 5 1 452.47 496.86 76.48 o -5 5 1 150.11 160.53 40.37 o -4 5 1 2297.16 2196.34 71.47 o -3 5 1 10195.44 10189.14 207.42 o -2 5 1 1720.66 1745.77 47.36 o -1 5 1 572.90 523.65 25.02 o 0 5 1 47974.80 52055.01 876.71 o 1 5 1 28009.53 29926.33 473.23 o 2 5 1 8912.35 8940.39 161.51 o 3 5 1 1901.99 1871.17 57.32 o 4 5 1 203.78 187.05 35.10 o 5 5 1 255.85 228.65 43.42 o 6 5 1 1282.02 1438.22 116.46 o 7 5 1 16.81 67.29 58.70 o -7 6 1 493.68 639.22 187.92 o -6 6 1 94.20 145.36 66.34 o -5 6 1 2874.40 2805.99 116.31 o -4 6 1 943.08 929.16 47.04 o -3 6 1 1061.71 1043.04 79.54 o -2 6 1 18445.81 19567.06 323.78 o -1 6 1 1233.67 1231.49 76.43 o 0 6 1 285.83 304.55 18.99 o 1 6 1 9484.00 10580.08 182.81 o 2 6 1 5308.73 5016.85 102.64 o 3 6 1 142.27 109.08 19.16 o 4 6 1 8336.20 8199.16 189.40 o 5 6 1 869.17 862.40 92.47 o 6 6 1 14.50 10.78 45.87 o 7 6 1 348.65 475.86 90.64 o -7 7 1 402.90 400.27 108.45 o -6 7 1 117.28 64.72 59.21 o -5 7 1 128.51 125.81 53.41 o -4 7 1 44.20 23.75 23.45 o -3 7 1 3889.21 3748.39 89.51 o -2 7 1 1815.70 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201.14 97.12 o -7 12 1 113.42 146.71 108.90 o -6 12 1 73.59 115.80 88.02 o -5 12 1 2091.13 2173.12 128.05 o -4 12 1 1913.97 2094.44 261.22 o -3 12 1 4741.23 4969.57 163.26 o -2 12 1 5466.51 5734.01 140.54 o -1 12 1 1514.10 1418.59 43.97 o 0 12 1 1877.18 1895.29 55.76 o 1 12 1 10765.82 10803.49 200.87 o 2 12 1 2059.62 1927.03 61.83 o 3 12 1 111.17 88.41 28.14 o 4 12 1 3207.24 3040.22 124.35 o 5 12 1 1317.69 1510.04 92.76 o 6 12 1 209.16 218.67 105.93 o -6 13 1 346.47 223.69 63.99 o -5 13 1 0.22 -35.28 35.28 o -4 13 1 288.77 251.52 47.43 o -3 13 1 6210.44 6581.34 166.02 o -2 13 1 952.64 930.17 57.55 o -1 13 1 7326.57 6884.98 142.11 o 0 13 1 9499.29 9292.31 196.45 o 1 13 1 1667.41 1881.66 66.47 o 2 13 1 5713.82 5868.74 129.33 o 3 13 1 4099.40 4197.97 122.66 o 4 13 1 1291.11 1341.66 85.78 o 5 13 1 426.86 433.31 62.97 o 6 13 1 259.72 336.16 90.48 o -6 14 1 17.03 -26.84 44.51 o -5 14 1 1572.84 1528.53 131.48 o -4 14 1 2655.53 2745.65 121.66 o -3 14 1 3213.83 3130.26 118.32 o -2 14 1 7050.60 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