#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204961.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_2204961_Fobs loop_ _publ_author_name 'Marjani, Katayoun' 'Davies, Sian C.' 'Durrant, Marcus C.' 'Hughes, David L.' 'Khodamorad, Nejat' 'Samodi, Assadolah' _publ_section_title ; Bis(2,2'-bipyridine)nitratocopper(II) nitrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m11 _journal_page_last m14 _journal_volume 61 _journal_year 2005 _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 98.281 _cell_angle_gamma 90.000 _cell_length_a 11.3309 _cell_length_b 12.2714 _cell_length_c 15.0877 _exptl_crystal_F_000 1020.00 _reflns_d_resolution_high 0.9487 _[local]_cod_data_source_file sj6001Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' katy14 March 2001' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.20 _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 24903.24 24568.97 546.51 o 4 0 0 10988.04 10962.47 287.87 o 6 0 0 24508.35 25266.28 590.23 o 8 0 0 737.04 781.44 155.78 o 10 0 0 249.31 275.17 170.44 o 1 1 0 51.99 61.19 19.80 o 2 1 0 0.87 12.98 12.40 o 3 1 0 1953.00 1940.65 108.59 o 4 1 0 191.97 212.43 73.81 o 5 1 0 1745.11 1774.95 110.28 o 6 1 0 27.96 27.00 29.22 o 7 1 0 1905.63 1948.01 98.78 o 8 1 0 71.83 34.72 33.10 o 9 1 0 774.93 789.81 82.09 o 10 1 0 0.97 41.77 43.73 o 11 1 0 180.46 94.81 95.75 o 0 2 0 5822.18 5670.06 190.72 o 1 2 0 6103.07 5644.90 135.05 o 2 2 0 70327.68 68780.10 1496.89 o 3 2 0 8631.17 8927.03 211.43 o 4 2 0 2797.73 2803.62 83.77 o 5 2 0 6819.51 6998.37 171.67 o 6 2 0 857.24 901.43 74.58 o 7 2 0 1234.14 1291.91 75.59 o 8 2 0 2599.51 2744.38 108.14 o 9 2 0 205.94 310.41 78.46 o 10 2 0 11.91 58.58 69.94 o 11 2 0 253.33 196.87 170.88 o 1 3 0 2728.76 2736.38 102.04 o 2 3 0 0.45 60.45 63.58 o 3 3 0 42.37 37.32 42.61 o 4 3 0 4258.04 4090.02 110.89 o 5 3 0 893.94 912.46 57.61 o 6 3 0 2091.51 2263.76 156.41 o 7 3 0 459.87 465.36 149.10 o 8 3 0 314.41 348.49 75.36 o 9 3 0 86.39 149.22 78.31 o 10 3 0 324.54 377.52 91.68 o 11 3 0 73.45 95.10 86.88 o 0 4 0 1084.28 1095.12 74.82 o 1 4 0 6713.07 6931.39 165.44 o 2 4 0 1505.12 1594.36 73.90 o 3 4 0 20878.31 21094.04 490.17 o 4 4 0 4206.50 4192.80 115.97 o 5 4 0 1278.49 1268.47 74.74 o 6 4 0 18.41 40.93 43.75 o 7 4 0 1776.84 1653.85 233.11 o 8 4 0 125.72 159.21 131.39 o 9 4 0 650.47 753.57 86.04 o 10 4 0 132.57 64.76 58.45 o 11 4 0 190.83 162.90 153.42 o 1 5 0 229.89 200.72 43.65 o 2 5 0 1813.42 2010.95 117.73 o 3 5 0 3724.66 3568.16 238.25 o 4 5 0 300.12 336.50 57.61 o 5 5 0 117.36 150.18 122.34 o 6 5 0 569.98 728.24 71.43 o 7 5 0 167.95 227.67 132.08 o 8 5 0 446.44 405.94 81.02 o 9 5 0 172.30 96.70 88.22 o 10 5 0 79.26 33.53 41.95 o 0 6 0 2720.80 2529.75 119.01 o 1 6 0 5762.01 5607.89 171.58 o 2 6 0 793.23 767.19 56.66 o 3 6 0 656.10 764.37 145.92 o 4 6 0 409.23 465.62 78.37 o 5 6 0 1054.70 1097.55 79.76 o 6 6 0 716.46 879.24 76.18 o 7 6 0 130.37 128.40 123.13 o 8 6 0 449.07 606.47 125.36 o 9 6 0 104.94 58.05 55.09 o 10 6 0 146.24 138.15 126.51 o 1 7 0 1.09 29.87 30.41 o 2 7 0 115.84 49.67 42.62 o 3 7 0 21.79 25.92 28.90 o 4 7 0 10.16 25.46 29.79 o 5 7 0 12.84 39.42 44.75 o 6 7 0 293.34 171.43 147.01 o 7 7 0 110.77 100.94 94.25 o 8 7 0 15.96 56.89 53.51 o 9 7 0 9.42 28.19 33.68 o 0 8 0 1137.08 1185.13 109.02 o 1 8 0 76.40 66.69 62.84 o 2 8 0 1118.01 1098.35 75.43 o 3 8 0 53.74 59.35 50.58 o 4 8 0 1769.42 1765.34 92.98 o 5 8 0 59.48 58.42 51.97 o 6 8 0 754.33 645.03 130.80 o 7 8 0 16.87 79.05 64.40 o 8 8 0 169.28 98.33 86.59 o 9 8 0 1.22 74.95 75.49 o 1 9 0 8.54 32.83 35.55 o 2 9 0 52.43 127.98 69.28 o 3 9 0 384.08 361.25 75.08 o 4 9 0 96.37 79.29 63.21 o 5 9 0 512.68 384.88 85.57 o 6 9 0 7.51 18.23 23.37 o 7 9 0 63.98 51.10 60.69 o 8 9 0 15.20 62.71 72.70 o 0 10 0 131.53 69.93 68.56 o 1 10 0 653.07 531.39 155.35 o 2 10 0 287.03 206.63 115.89 o 3 10 0 178.20 102.56 70.89 o 4 10 0 455.05 441.50 78.61 o 5 10 0 1134.87 1014.93 128.00 o 6 10 0 75.67 38.23 46.29 o 7 10 0 124.38 175.57 88.72 o 1 11 0 18.90 35.47 40.18 o 2 11 0 3.35 29.66 34.30 o 3 11 0 0.59 66.44 57.43 o 4 11 0 0.16 27.54 32.71 o 5 11 0 10.07 65.72 66.20 o 6 11 0 1.10 18.79 24.43 o 0 12 0 376.39 300.41 125.51 o 1 12 0 821.56 762.81 126.34 o 2 12 0 62.22 59.07 55.24 o 3 12 0 949.42 741.89 227.30 o 4 12 0 0.11 30.51 35.77 o -11 0 1 182.60 92.98 85.38 o -9 0 1 636.74 681.01 111.79 o -7 0 1 2299.42 2251.68 89.65 o -5 0 1 5371.82 5554.01 156.09 o -3 0 1 4099.21 4093.59 110.80 o -1 0 1 9602.92 9006.68 207.14 o 1 0 1 17425.81 16963.68 377.23 o 3 0 1 1839.96 1848.65 61.76 o 5 0 1 1203.63 1182.47 65.70 o 7 0 1 994.42 1027.89 69.66 o 9 0 1 63.42 107.79 87.48 o 11 0 1 8.98 45.64 52.72 o -11 1 1 32.75 19.93 26.86 o -10 1 1 13.09 40.14 47.07 o -9 1 1 36.20 19.56 25.90 o -8 1 1 11.53 60.29 60.76 o -7 1 1 747.10 784.80 92.63 o 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1310.23 1461.89 129.85 o -7 4 1 327.12 239.82 70.97 o -6 4 1 3320.31 3407.59 111.85 o -5 4 1 15.13 41.63 47.43 o -4 4 1 7518.79 7552.80 184.73 o -3 4 1 1800.36 1918.86 68.57 o -2 4 1 534.48 500.54 47.43 o -1 4 1 1204.54 1195.28 66.06 o 0 4 1 2266.80 2300.72 73.31 o 1 4 1 1260.42 1248.47 56.16 o 2 4 1 12078.35 12519.78 351.89 o 3 4 1 2206.73 2122.97 127.53 o 4 4 1 58.09 28.23 28.79 o 5 4 1 397.99 406.32 55.85 o 6 4 1 85.03 49.08 43.80 o 7 4 1 52.54 78.07 67.47 o 8 4 1 92.82 119.76 87.74 o 9 4 1 150.94 128.65 93.24 o 10 4 1 7.94 18.60 25.06 o 11 4 1 41.09 29.14 37.27 o -10 5 1 133.03 77.31 77.04 o -9 5 1 0.24 48.71 55.34 o -8 5 1 0.19 79.52 75.47 o -7 5 1 43.23 62.99 63.66 o -6 5 1 120.95 137.92 134.37 o -5 5 1 271.18 226.20 106.29 o -4 5 1 240.94 256.19 108.33 o -3 5 1 3112.16 3082.40 126.13 o -2 5 1 13.72 27.64 29.66 o -1 5 1 2763.33 2832.26 84.47 o 0 5 1 3065.53 3086.06 200.51 o 1 5 1 6212.96 6306.38 155.03 o 2 5 1 5181.56 5286.79 156.40 o 3 5 1 11953.54 11745.78 279.17 o 4 5 1 58.38 47.84 45.12 o 5 5 1 2583.07 2536.95 94.36 o 6 5 1 587.96 500.18 128.20 o 7 5 1 1506.33 1644.46 124.37 o 8 5 1 1062.75 934.92 126.06 o 9 5 1 622.91 657.95 120.27 o 10 5 1 25.06 71.48 71.54 o -10 6 1 371.00 589.13 125.96 o -9 6 1 31.98 104.81 90.93 o -8 6 1 366.32 184.11 119.88 o -7 6 1 286.39 485.66 114.31 o -6 6 1 953.79 1068.95 215.01 o -5 6 1 124.70 134.01 66.05 o -4 6 1 2003.69 1943.74 159.98 o -3 6 1 6275.29 6298.13 163.32 o -2 6 1 6373.23 6250.56 159.75 o -1 6 1 815.30 836.87 53.98 o 0 6 1 1707.97 1599.90 91.00 o 1 6 1 2027.74 2084.47 74.71 o 2 6 1 133.38 47.01 43.83 o 3 6 1 2609.51 2657.48 92.17 o 4 6 1 1603.56 1640.82 77.78 o 5 6 1 64.12 41.58 40.27 o 6 6 1 30.91 118.11 83.68 o 7 6 1 72.54 50.73 55.30 o 8 6 1 60.84 27.79 35.19 o 9 6 1 7.20 61.00 63.06 o 10 6 1 9.60 28.32 36.08 o -10 7 1 40.69 106.23 95.79 o -9 7 1 46.95 40.82 48.48 o -8 7 1 5.65 100.51 85.97 o -7 7 1 17.23 58.20 61.94 o -6 7 1 85.13 172.44 102.37 o -5 7 1 176.92 202.33 71.57 o -4 7 1 699.01 731.36 90.04 o -3 7 1 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72.62 o -4 9 1 115.79 53.84 58.50 o -3 9 1 119.37 249.59 103.62 o -2 9 1 539.05 631.23 110.02 o -1 9 1 63.07 39.84 45.56 o 0 9 1 970.40 1249.36 112.68 o 1 9 1 440.54 519.98 101.53 o 2 9 1 1742.26 1722.85 132.54 o 3 9 1 195.95 149.92 98.21 o 4 9 1 1277.56 1544.25 125.79 o 5 9 1 9.74 41.81 47.64 o 6 9 1 1843.02 1767.12 142.48 o 7 9 1 359.87 528.87 119.27 o 8 9 1 404.28 579.07 122.05 o -7 10 1 422.74 254.28 135.28 o -6 10 1 2.62 30.74 39.08 o -5 10 1 320.90 470.94 122.83 o -4 10 1 69.05 51.82 56.88 o -3 10 1 1017.72 1177.81 124.08 o -2 10 1 123.25 112.32 91.92 o -1 10 1 1064.15 1157.78 119.55 o 0 10 1 542.96 435.50 114.10 o 1 10 1 780.80 648.46 112.68 o 2 10 1 43.92 127.48 92.46 o 3 10 1 356.02 324.54 112.37 o 4 10 1 84.35 24.52 31.37 o 5 10 1 92.30 58.65 61.10 o 6 10 1 377.48 231.74 120.84 o 7 10 1 62.57 28.40 36.30 o -6 11 1 21.06 64.93 68.90 o -5 11 1 139.42 71.76 74.67 o -4 11 1 52.29 125.57 95.45 o -3 11 1 10.42 31.93 39.69 o -2 11 1 165.55 134.48 96.62 o -1 11 1 27.88 71.09 69.72 o 0 11 1 127.89 44.65 51.06 o 1 11 1 88.23 124.83 93.80 o 2 11 1 21.01 39.28 45.96 o 3 11 1 54.66 55.26 59.08 o 4 11 1 782.34 684.47 130.41 o 5 11 1 186.76 242.41 120.33 o 6 11 1 136.05 104.47 91.19 o -4 12 1 51.92 84.93 80.91 o -3 12 1 4.43 37.24 45.32 o -2 12 1 225.21 222.05 125.72 o -1 12 1 32.85 33.15 41.37 o 0 12 1 117.12 81.32 77.29 o 1 12 1 1.88 78.60 75.36 o 2 12 1 80.19 38.22 45.93 o 3 12 1 36.98 39.25 46.88 o 4 12 1 103.31 53.82 59.82 o -10 0 2 334.70 338.27 126.13 o -8 0 2 347.82 457.95 103.60 o -6 0 2 396.54 407.26 73.73 o -4 0 2 1826.68 1835.47 96.03 o -2 0 2 182.27 173.80 45.74 o 0 0 2 29.71 53.29 30.86 o 2 0 2 1360.93 1283.72 69.03 o 4 0 2 971.69 912.38 71.33 o 6 0 2 692.04 740.34 83.72 o 8 0 2 1872.93 1939.22 135.68 o 10 0 2 241.63 108.18 91.84 o -11 1 2 7.33 50.53 56.74 o -10 1 2 165.78 226.65 115.50 o -9 1 2 243.03 371.81 111.06 o -8 1 2 40.19 74.52 83.82 o -7 1 2 1397.86 1373.14 124.32 o -6 1 2 1784.45 1834.78 83.40 o -5 1 2 4206.10 4104.41 126.01 o -4 1 2 65.09 91.24 60.09 o -3 1 2 5696.89 5634.14 136.62 o -2 1 2 20100.06 20395.92 466.37 o -1 1 2 8327.05 8659.84 300.12 o 0 1 2 1952.20 1779.07 108.60 o 1 1 2 25599.61 26461.41 860.45 o 2 1 2 9389.35 9545.87 223.37 o 3 1 2 3577.52 3407.68 93.71 o 4 1 2 246.69 173.54 51.98 o 5 1 2 4432.61 4441.67 120.65 o 6 1 2 1445.08 1394.21 84.17 o 7 1 2 3386.16 3520.71 116.15 o 8 1 2 92.73 49.29 53.07 o 9 1 2 539.39 459.94 120.41 o 10 1 2 243.74 360.65 119.33 o 11 1 2 100.61 83.81 80.77 o -11 2 2 35.67 65.21 68.50 o -10 2 2 53.89 224.61 115.59 o -9 2 2 149.84 116.38 90.39 o -8 2 2 1.54 31.48 38.21 o -7 2 2 41.25 40.67 44.58 o -6 2 2 3.54 115.53 70.86 o -5 2 2 436.63 488.20 72.22 o -4 2 2 102.09 157.18 63.89 o -3 2 2 435.40 214.51 72.83 o -2 2 2 430.40 477.03 59.17 o -1 2 2 77.82 18.03 20.97 o 0 2 2 10.25 12.02 14.88 o 1 2 2 648.97 649.26 55.56 o 2 2 2 3864.70 3945.18 142.94 o 3 2 2 3164.00 3283.55 130.66 o 4 2 2 8.53 64.73 49.17 o 5 2 2 301.68 233.68 69.29 o 6 2 2 144.52 97.43 69.14 o 7 2 2 159.34 140.21 87.49 o 8 2 2 10.44 43.60 49.49 o 9 2 2 427.86 346.20 117.75 o 10 2 2 137.81 91.73 81.09 o 11 2 2 119.52 115.65 97.19 o -11 3 2 141.69 182.41 114.40 o -10 3 2 228.15 206.08 121.01 o -9 3 2 86.98 40.13 47.69 o -8 3 2 931.24 995.72 117.77 o -7 3 2 23.40 33.59 39.52 o -6 3 2 390.60 397.51 84.29 o -5 3 2 160.13 293.09 72.50 o -4 3 2 14818.66 15474.21 532.17 o -3 3 2 3563.75 3589.99 141.76 o -2 3 2 5704.77 5808.83 200.88 o -1 3 2 6093.62 6276.78 210.64 o 0 3 2 5188.15 5403.66 184.67 o 1 3 2 25263.08 26375.08 854.28 o 2 3 2 34523.47 34457.00 1108.01 o 3 3 2 6026.76 6123.80 212.58 o 4 3 2 5240.07 5261.54 192.14 o 5 3 2 1.97 41.08 41.09 o 6 3 2 1830.82 1770.93 113.77 o 7 3 2 17.47 89.23 73.51 o 8 3 2 1930.69 1957.29 135.01 o 9 3 2 387.07 360.28 121.70 o 10 3 2 551.70 561.46 127.21 o 11 3 2 15.45 84.54 79.84 o -11 4 2 154.08 102.33 92.35 o -10 4 2 22.18 31.30 39.40 o -9 4 2 236.03 116.47 96.65 o -8 4 2 80.24 87.44 78.88 o -7 4 2 648.64 763.68 110.70 o -6 4 2 348.30 362.91 94.67 o -5 4 2 560.84 600.41 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